***************** * 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 = EtPh.inp | 1> #Calculationg Reference Substrate 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 0 1 | 12> H -0.14997 -0.83173 -0.16721 | 13> C 0.01825 0.18664 -0.60144 | 14> C 0.86775 0.66597 -0.16155 | 15> H 1.80883 0.08441 -0.32982 | 16> H 0.76646 0.7819 0.94469 | 17> H 1.05026 1.67796 -0.5959 | 18> H 0.11781 0.06177 -1.70914 | 19> C -1.52885 1.21112 -0.25981 | 20> C -1.46722 2.44128 0.42449 | 21> H -0.52209 2.83656 0.77028 | 22> C -2.63119 3.17523 0.66648 | 23> H -2.57345 4.12037 1.19127 | 24> C -3.86587 2.68885 0.23323 | 25> H -4.76656 3.25823 0.42439 | 26> C -3.93729 1.46847 -0.44533 | 27> H -4.89583 1.09295 -0.77804 | 28> H -2.83279 -0.21165 -1.21656 | 29> C -2.77165 0.73296 -0.69298 | 30> * | 31> | 32> ****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 = 2.730e-02 The first mode is .... 39 The number of degrees of freedom .... 48 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.1198 0.322771 2. B(C 2,C 1) 1.0700 2.024278 3. B(H 3,C 2) 1.1190 0.323711 4. B(H 4,C 2) 1.1169 0.326216 5. B(H 5,C 2) 1.1163 0.326954 6. B(H 6,C 1) 1.1192 0.323527 7. B(C 7,C 1) 1.8867 0.100744 8. B(C 8,C 7) 1.4090 0.582615 9. B(H 9,C 8) 1.0812 0.371872 10. B(C 10,C 8) 1.3972 0.608567 11. B(H 11,C 10) 1.0826 0.370020 12. B(C 12,C 10) 1.3960 0.611264 13. B(H 13,C 12) 1.0826 0.370052 14. B(C 14,C 12) 1.3982 0.606329 15. B(H 15,C 14) 1.0819 0.370975 16. B(C 17,H 16) 1.0817 0.371194 17. B(C 17,C 14) 1.4004 0.601453 18. B(C 17,C 7) 1.4003 0.601609 19. A(H 6,C 1,C 7) 108.2248 0.259729 20. A(H 0,C 1,C 7) 107.4825 0.259639 21. A(H 0,C 1,C 2) 111.5457 0.425517 22. A(H 0,C 1,H 6) 107.1997 0.281186 23. A(C 2,C 1,H 6) 112.7219 0.425695 24. A(C 2,C 1,C 7) 109.4705 0.387946 25. A(C 1,C 2,H 4) 112.4381 0.426326 26. A(H 4,C 2,H 5) 107.8254 0.282108 27. A(H 3,C 2,H 5) 105.9706 0.281771 28. A(C 1,C 2,H 3) 111.9040 0.425738 29. A(C 1,C 2,H 5) 112.0834 0.426499 30. A(H 3,C 2,H 4) 106.2097 0.281673 31. A(C 1,C 7,C 8) 121.7444 0.314512 32. A(C 8,C 7,C 17) 119.1552 0.426932 33. A(C 1,C 7,C 17) 119.0998 0.316156 34. A(C 7,C 8,C 10) 120.4180 0.427812 35. A(C 7,C 8,H 9) 120.8452 0.351122 36. A(H 9,C 8,C 10) 118.7367 0.353720 37. A(H 11,C 10,C 12) 120.1190 0.353686 38. A(C 8,C 10,C 12) 120.0040 0.431514 39. A(C 8,C 10,H 11) 119.8770 0.353421 40. A(H 13,C 12,C 14) 120.1502 0.353206 41. A(C 10,C 12,C 14) 119.9947 0.431228 42. A(C 10,C 12,H 13) 119.8552 0.353691 43. A(H 15,C 14,C 17) 120.0520 0.352872 44. A(C 12,C 14,C 17) 120.1158 0.429977 45. A(C 12,C 14,H 15) 119.8322 0.353355 46. A(C 14,C 17,H 16) 119.8146 0.352907 47. A(C 7,C 17,H 16) 119.8726 0.352923 48. A(C 7,C 17,C 14) 120.3119 0.429374 49. D(H 4,C 2,C 1,H 0) -58.9460 0.481659 50. D(H 4,C 2,C 1,H 6) -179.6103 0.481659 51. D(H 3,C 2,C 1,H 6) -60.1675 0.481659 52. D(H 3,C 2,C 1,H 0) 60.4968 0.481659 53. D(H 4,C 2,C 1,C 7) 59.8807 0.481659 54. D(H 3,C 2,C 1,C 7) 179.3235 0.481659 55. D(H 5,C 2,C 1,H 6) 58.7246 0.481659 56. D(H 5,C 2,C 1,C 7) -61.7844 0.481659 57. D(H 5,C 2,C 1,H 0) 179.3889 0.481659 58. D(C 17,C 7,C 1,C 2) -176.9839 0.002066 59. D(C 17,C 7,C 1,H 0) -55.6695 0.002066 60. D(C 8,C 7,C 1,H 6) -120.4751 0.002066 61. D(C 8,C 7,C 1,C 2) 2.7364 0.002066 62. D(C 17,C 7,C 1,H 6) 59.8046 0.002066 63. D(C 8,C 7,C 1,H 0) 124.0508 0.002066 64. D(C 10,C 8,C 7,C 1) -179.7856 0.023331 65. D(H 9,C 8,C 7,C 17) -179.9455 0.023331 66. D(H 9,C 8,C 7,C 1) 0.3344 0.023331 67. D(C 10,C 8,C 7,C 17) -0.0655 0.023331 68. D(C 12,C 10,C 8,H 9) -179.9147 0.025571 69. D(C 12,C 10,C 8,C 7) 0.2028 0.025571 70. D(H 11,C 10,C 8,H 9) 0.0100 0.025571 71. D(H 11,C 10,C 8,C 7) -179.8725 0.025571 72. D(C 14,C 12,C 10,H 11) 179.9436 0.025812 73. D(C 14,C 12,C 10,C 8) -0.1318 0.025812 74. D(H 13,C 12,C 10,H 11) -0.0904 0.025812 75. D(H 13,C 12,C 10,C 8) 179.8341 0.025812 76. D(C 17,C 14,C 12,H 13) 179.9587 0.025373 77. D(C 17,C 14,C 12,C 10) -0.0755 0.025373 78. D(H 15,C 14,C 12,H 13) -0.0989 0.025373 79. D(H 15,C 14,C 12,C 10) 179.8670 0.025373 80. D(H 16,C 17,C 14,C 12) 179.8709 0.024944 81. D(C 7,C 17,C 14,H 15) -179.7288 0.024944 82. D(C 7,C 17,C 14,C 12) 0.2135 0.024944 83. D(H 16,C 17,C 7,C 8) -179.7995 0.024958 84. D(H 16,C 17,C 7,C 1) -0.0719 0.024958 85. D(C 14,C 17,C 7,C 8) -0.1423 0.024958 86. D(H 16,C 17,C 14,H 15) -0.0714 0.024944 87. D(C 14,C 17,C 7,C 1) 179.5854 0.024958 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 87 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.149970 -0.831730 -0.167210 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 H 1.0000 0 1.008 -0.283402 -1.571742 -0.315981 1 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 2 C 6.0000 0 12.011 1.639810 1.258501 -0.305285 3 H 1.0000 0 1.008 3.418193 0.159512 -0.623269 4 H 1.0000 0 1.008 1.448399 1.477577 1.785205 5 H 1.0000 0 1.008 1.984704 3.170885 -1.126088 6 H 1.0000 0 1.008 0.222629 0.116728 -3.229807 7 C 6.0000 0 12.011 -2.889108 2.288685 -0.490970 8 C 6.0000 0 12.011 -2.772644 4.613351 0.802170 9 H 1.0000 0 1.008 -0.986607 5.360322 1.455618 10 C 6.0000 0 12.011 -4.972229 6.000315 1.259465 11 H 1.0000 0 1.008 -4.863116 7.786371 2.251174 12 C 6.0000 0 12.011 -7.305436 5.081190 0.440741 13 H 1.0000 0 1.008 -9.007493 6.157162 0.801981 14 C 6.0000 0 12.011 -7.440400 2.775006 -0.841552 15 H 1.0000 0 1.008 -9.251778 2.065376 -1.470283 16 H 1.0000 0 1.008 -5.353197 -0.399961 -2.298965 17 C 6.0000 0 12.011 -5.237659 1.385094 -1.309542 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.119790658204 0.00000000 0.00000000 C 2 1 0 1.070005005128 111.54573437 0.00000000 H 3 2 1 1.118998835075 111.90396764 60.49681573 H 3 2 1 1.116900338705 112.43805610 301.05398643 H 3 2 1 1.116285618782 112.08339183 179.38887769 H 2 1 3 1.119153251570 107.19972393 123.84411387 C 2 1 3 1.886740241077 107.48246014 239.99503578 C 8 2 1 1.409027456262 121.74444083 124.05082290 H 9 8 2 1.081243598548 120.84518681 0.33441482 C 9 8 2 1.397164243566 120.41803761 180.21437474 H 11 9 8 1.082602453027 119.87695289 180.12750402 C 11 9 8 1.395960518532 120.00395699 0.20278722 H 13 11 9 1.082579422537 119.85518826 179.83409092 C 13 11 9 1.398167312735 119.99465144 359.86817249 H 15 13 11 1.081901172058 119.83220587 179.86696504 H 15 13 11 2.153489999350 145.95393260 0.02493888 C 17 15 13 1.081740342273 34.34712661 359.80060461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.116097671328 0.00000000 0.00000000 C 2 1 0 2.022016421618 111.54573437 0.00000000 H 3 2 1 2.114601342469 111.90396764 60.49681573 H 3 2 1 2.110635759037 112.43805610 301.05398643 H 3 2 1 2.109474106733 112.08339183 179.38887769 H 2 1 3 2.114893147355 107.19972393 123.84411387 C 2 1 3 3.565422341484 107.48246014 239.99503578 C 8 2 1 2.662676007511 121.74444083 124.05082290 H 9 8 2 2.043254285310 120.84518681 0.33441482 C 9 8 2 2.640257784447 120.41803761 180.21437474 H 11 9 8 2.045822148132 119.87695289 180.12750402 C 11 9 8 2.637983073792 120.00395699 0.20278722 H 13 11 9 2.045778626813 119.85518826 179.83409092 C 13 11 9 2.642153310469 119.99465144 359.86817249 H 15 13 11 2.044496919158 119.83220587 179.86696504 H 15 13 11 4.069506330910 145.95393260 0.02493888 C 17 15 13 2.044192994909 34.34712661 359.80060461 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 1 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17C basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 1 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17C basis set group => 2 ************************************************************ * 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 ... 220 # of primitive gaussian functions ... 448 # of contracted shells ... 128 # of contracted basis functions ... 308 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 272 # of primitive gaussian functions ... 720 # of contracted shells ... 170 # of contracted aux-basis functions ... 502 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 ( 0.002 sec) 7528 of 8256 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.001 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 ... 0.635 sec ( 0.011 min) One electron matrix time ... 0.053 sec ( 0.001 min) = 8.4% Schwartz matrix evaluation time ... 0.226 sec ( 0.004 min) = 35.5% Two index repulsion integral time ... 0.007 sec ( 0.000 min) = 1.1% Cholesky decomposition of V ... 0.322 sec ( 0.005 min) = 50.7% 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 .... 502 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... EtPh Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 308 Nuclear Repulsion ENuc .... 339.8583393712 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 ... 9.316e-06 Time for diagonalization ... 0.379 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 ... 0.388 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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19528 ( 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 ... 19528 Total number of batches ... 314 Average number of points per batch ... 62 Average number of grid points per atom ... 1085 Average number of shells per batch ... 86.15 (67.30%) Average number of basis functions per batch ... 209.12 (67.90%) Average number of large shells per batch ... 67.80 (78.71%) Average number of large basis fcns per batch ... 158.73 (75.90%) Maximum spatial batch extension ... 17.90, 14.02, 14.37 au Average spatial batch extension ... 0.37, 0.34, 0.34 au Time for grid setup = 0.088 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 = 57.983623799 EX = -38.481229832 EC = -1.897040289 EX+EC = -40.378270121 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7264 ( 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 ... 7264 Total number of batches ... 123 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 88.65 (69.26%) Average number of basis functions per batch ... 216.53 (70.30%) Average number of large shells per batch ... 70.41 (79.43%) Average number of large basis fcns per batch ... 166.53 (76.91%) Maximum spatial batch extension ... 10.65, 13.97, 14.41 au Average spatial batch extension ... 0.44, 0.50, 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 ... 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9256 ( 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 ... 9256 Total number of batches ... 154 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 86.86 (67.86%) Average number of basis functions per batch ... 211.62 (68.71%) Average number of large shells per batch ... 68.29 (78.62%) Average number of large basis fcns per batch ... 160.57 (75.88%) Maximum spatial batch extension ... 11.31, 14.93, 15.43 au Average spatial batch extension ... 0.36, 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) 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17014 ( 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 ... 17014 Total number of batches ... 272 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 86.37 (67.48%) Average number of basis functions per batch ... 210.14 (68.23%) Average number of large shells per batch ... 68.06 (78.80%) Average number of large basis fcns per batch ... 159.20 (75.76%) Maximum spatial batch extension ... 17.18, 12.97, 13.87 au Average spatial batch extension ... 0.38, 0.36, 0.35 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 = 0.242 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 574 GEPOL Volume ... 1016.0194 GEPOL Surface-area ... 572.6547 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 -309.8055151788 0.000000000000 0.01194516 0.00025953 0.1119319 0.097881923 1 -309.8929406583 -0.087425479490 0.00748605 0.00021212 0.0818482 0.077234200 2 -309.9338155127 -0.040874854323 0.00883232 0.00030923 0.0578296 0.060895334 3 -309.9716551627 -0.037839649998 0.01181722 0.00040976 0.0298571 0.037153022 4 -309.9954384603 -0.023783297626 0.00389026 0.00009936 0.0106539 0.004951566 5 -309.9961490945 -0.000710634220 0.01106497 0.00027602 0.0080989 0.003657641 6 -309.9969358447 -0.000786750242 0.00215692 0.00005591 0.0041617 0.001778990 7 -309.9970409820 -0.000105137268 0.00062168 0.00001676 0.0004107 0.000392153 8 -309.9970403650 0.000000617016 0.00020099 0.00000470 0.0004842 0.000430557 *** 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 -309.99704595 -0.0000055802 0.000081 0.000081 0.000059 0.000002 *** Restarting incremental Fock matrix formation *** 10 -309.99704968 -0.0000037360 0.000068 0.000307 0.000112 0.000003 11 -309.99704942 0.0000002619 0.000151 0.000224 0.000072 0.000001 12 -309.99704978 -0.0000003559 0.000014 0.000060 0.000013 0.000000 13 -309.99704976 0.0000000106 0.000027 0.000041 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75986 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75986 Total number of batches ... 1195 Average number of points per batch ... 63 Average number of grid points per atom ... 4221 Average number of shells per batch ... 82.19 (64.21%) Average number of basis functions per batch ... 198.07 (64.31%) Average number of large shells per batch ... 63.85 (77.69%) Average number of large basis fcns per batch ... 148.79 (75.12%) Maximum spatial batch extension ... 20.79, 17.60, 27.42 au Average spatial batch extension ... 0.24, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000286562 Integrated number of electrons ... 58.000035857 Previous integrated no of electrons ... 57.994849566 Old exchange energy = -5.240162894 Eh New exchange energy = -5.240169130 Eh Exchange energy change after final integration = -0.000006237 Eh Total energy after final integration = -309.997342576 Eh Final COS-X integration done in = 3.157 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -309.99734258 Eh -8435.45654 eV Components: Nuclear Repulsion : 339.85833937 Eh 9248.01557 eV Electronic Energy : -649.85568195 Eh -17683.47212 eV One Electron Energy: -1090.56021381 Eh -29675.65210 eV Two Electron Energy: 440.70453186 Eh 11992.17998 eV CPCM Dielectric : -0.00668672 Eh -0.18195 eV Virial components: Potential Energy : -619.76920101 Eh -16864.77735 eV Kinetic Energy : 309.77185843 Eh 8429.32081 eV Virial Ratio : 2.00072790 DFT components: N(Alpha) : 29.000017928441 electrons N(Beta) : 29.000017928441 electrons N(Total) : 58.000035856883 electrons E(X) : -39.113198851974 Eh E(C) : -2.251192994186 Eh E(XC) : -41.364391846160 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03303443 Charge-correction : -0.00003665 Eh -0.00100 eV Free-energy (cav+disp) : 0.00383367 Eh 0.10432 eV Corrected G(solv) : -309.99354556 Eh -8435.35322 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2248e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9368e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4623e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6842e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -10.051811 -273.5237 1 1.0000 -10.038319 -273.1565 2 1.0000 -10.037759 -273.1413 3 1.0000 -10.037166 -273.1252 4 1.0000 -10.035323 -273.0750 5 1.0000 -10.035170 -273.0709 6 1.0000 -10.019984 -272.6576 7 1.0000 -9.989157 -271.8188 8 1.0000 -0.842645 -22.9295 9 1.0000 -0.817366 -22.2416 10 1.0000 -0.716161 -19.4877 11 1.0000 -0.707255 -19.2454 12 1.0000 -0.578380 -15.7385 13 1.0000 -0.568195 -15.4614 14 1.0000 -0.533310 -14.5121 15 1.0000 -0.496066 -13.4986 16 1.0000 -0.489985 -13.3332 17 1.0000 -0.458253 -12.4697 18 1.0000 -0.424224 -11.5437 19 1.0000 -0.420016 -11.4292 20 1.0000 -0.402519 -10.9531 21 1.0000 -0.396758 -10.7963 22 1.0000 -0.352628 -9.5955 23 1.0000 -0.346705 -9.4343 24 1.0000 -0.320651 -8.7253 25 1.0000 -0.271690 -7.3931 26 1.0000 -0.245640 -6.6842 27 1.0000 -0.243486 -6.6256 28 1.0000 -0.240717 -6.5502 29 0.0000 -0.024751 -0.6735 30 0.0000 -0.021403 -0.5824 31 0.0000 0.031957 0.8696 32 0.0000 0.034982 0.9519 33 0.0000 0.056426 1.5354 34 0.0000 0.060134 1.6363 35 0.0000 0.070211 1.9105 36 0.0000 0.088462 2.4072 37 0.0000 0.091722 2.4959 38 0.0000 0.110975 3.0198 39 0.0000 0.117031 3.1846 40 0.0000 0.127373 3.4660 41 0.0000 0.137887 3.7521 42 0.0000 0.142030 3.8648 43 0.0000 0.148760 4.0480 44 0.0000 0.175654 4.7798 45 0.0000 0.196205 5.3390 46 0.0000 0.199785 5.4364 47 0.0000 0.211974 5.7681 48 0.0000 0.225645 6.1401 49 0.0000 0.228114 6.2073 50 0.0000 0.235684 6.4133 51 0.0000 0.242312 6.5936 52 0.0000 0.253218 6.8904 53 0.0000 0.260087 7.0773 54 0.0000 0.269112 7.3229 55 0.0000 0.273293 7.4367 56 0.0000 0.288771 7.8579 57 0.0000 0.323015 8.7897 58 0.0000 0.326909 8.8956 59 0.0000 0.335720 9.1354 60 0.0000 0.338342 9.2068 61 0.0000 0.347894 9.4667 62 0.0000 0.361025 9.8240 63 0.0000 0.366087 9.9617 64 0.0000 0.375536 10.2188 65 0.0000 0.384210 10.4549 66 0.0000 0.388131 10.5616 67 0.0000 0.399662 10.8754 68 0.0000 0.409559 11.1447 69 0.0000 0.416435 11.3318 70 0.0000 0.417642 11.3646 71 0.0000 0.435696 11.8559 72 0.0000 0.442924 12.0526 73 0.0000 0.460420 12.5287 74 0.0000 0.466232 12.6868 75 0.0000 0.480067 13.0633 76 0.0000 0.481277 13.0962 77 0.0000 0.496438 13.5088 78 0.0000 0.509615 13.8673 79 0.0000 0.520794 14.1715 80 0.0000 0.531649 14.4669 81 0.0000 0.543307 14.7841 82 0.0000 0.565391 15.3851 83 0.0000 0.609095 16.5743 84 0.0000 0.619167 16.8484 85 0.0000 0.633813 17.2469 86 0.0000 0.642073 17.4717 87 0.0000 0.669505 18.2181 88 0.0000 0.689573 18.7642 89 0.0000 0.704317 19.1654 90 0.0000 0.710441 19.3321 91 0.0000 0.720958 19.6183 92 0.0000 0.737591 20.0709 93 0.0000 0.759691 20.6722 94 0.0000 0.775353 21.0984 95 0.0000 0.777443 21.1553 96 0.0000 0.784974 21.3602 97 0.0000 0.806201 21.9378 98 0.0000 0.843581 22.9550 99 0.0000 0.859023 23.3752 100 0.0000 0.866871 23.5888 101 0.0000 0.876654 23.8550 102 0.0000 0.894455 24.3394 103 0.0000 0.905370 24.6364 104 0.0000 0.907519 24.6948 105 0.0000 0.918604 24.9965 106 0.0000 0.987619 26.8745 107 0.0000 0.996220 27.1085 108 0.0000 1.024230 27.8707 109 0.0000 1.026145 27.9228 110 0.0000 1.042843 28.3772 111 0.0000 1.053301 28.6618 112 0.0000 1.098485 29.8913 113 0.0000 1.102479 30.0000 114 0.0000 1.110209 30.2103 115 0.0000 1.151378 31.3306 116 0.0000 1.184269 32.2256 117 0.0000 1.189655 32.3722 118 0.0000 1.191236 32.4152 119 0.0000 1.202388 32.7186 120 0.0000 1.218298 33.1516 121 0.0000 1.221589 33.2411 122 0.0000 1.235417 33.6174 123 0.0000 1.244372 33.8611 124 0.0000 1.282076 34.8871 125 0.0000 1.308762 35.6132 126 0.0000 1.363731 37.1090 127 0.0000 1.372163 37.3385 128 0.0000 1.374461 37.4010 129 0.0000 1.412646 38.4400 130 0.0000 1.438407 39.1411 131 0.0000 1.447865 39.3984 132 0.0000 1.454846 39.5884 133 0.0000 1.483486 40.3677 134 0.0000 1.487585 40.4792 135 0.0000 1.497672 40.7537 136 0.0000 1.505331 40.9621 137 0.0000 1.508812 41.0569 138 0.0000 1.538460 41.8636 139 0.0000 1.545139 42.0454 140 0.0000 1.574576 42.8464 141 0.0000 1.606948 43.7273 142 0.0000 1.616759 43.9943 143 0.0000 1.635529 44.5050 144 0.0000 1.638782 44.5935 145 0.0000 1.651248 44.9327 146 0.0000 1.673812 45.5467 147 0.0000 1.675921 45.6041 148 0.0000 1.680365 45.7251 149 0.0000 1.683825 45.8192 150 0.0000 1.725867 46.9632 151 0.0000 1.780230 48.4425 152 0.0000 1.820532 49.5392 153 0.0000 1.831502 49.8377 154 0.0000 1.839295 50.0498 155 0.0000 1.847890 50.2837 156 0.0000 1.881661 51.2026 157 0.0000 1.922004 52.3004 158 0.0000 1.945122 52.9295 159 0.0000 1.978450 53.8364 160 0.0000 1.993139 54.2361 161 0.0000 2.004016 54.5320 162 0.0000 2.019324 54.9486 163 0.0000 2.040143 55.5151 164 0.0000 2.073413 56.4204 165 0.0000 2.085683 56.7543 166 0.0000 2.109776 57.4099 167 0.0000 2.123757 57.7904 168 0.0000 2.136787 58.1449 169 0.0000 2.181407 59.3591 170 0.0000 2.192621 59.6642 171 0.0000 2.214180 60.2509 172 0.0000 2.261524 61.5392 173 0.0000 2.266065 61.6628 174 0.0000 2.293951 62.4216 175 0.0000 2.309762 62.8518 176 0.0000 2.366559 64.3974 177 0.0000 2.386000 64.9264 178 0.0000 2.429593 66.1126 179 0.0000 2.442811 66.4723 180 0.0000 2.446379 66.5694 181 0.0000 2.462166 66.9989 182 0.0000 2.502640 68.1003 183 0.0000 2.517032 68.4919 184 0.0000 2.524834 68.7042 185 0.0000 2.558672 69.6250 186 0.0000 2.576873 70.1203 187 0.0000 2.579540 70.1929 188 0.0000 2.590730 70.4974 189 0.0000 2.603861 70.8547 190 0.0000 2.609303 71.0027 191 0.0000 2.629562 71.5540 192 0.0000 2.641178 71.8701 193 0.0000 2.649100 72.0857 194 0.0000 2.654646 72.2366 195 0.0000 2.677637 72.8622 196 0.0000 2.691433 73.2376 197 0.0000 2.703350 73.5619 198 0.0000 2.736681 74.4689 199 0.0000 2.745955 74.7212 200 0.0000 2.761253 75.1375 201 0.0000 2.773411 75.4684 202 0.0000 2.777451 75.5783 203 0.0000 2.786072 75.8129 204 0.0000 2.803605 76.2900 205 0.0000 2.818979 76.7083 206 0.0000 2.823514 76.8317 207 0.0000 2.832239 77.0692 208 0.0000 2.868107 78.0452 209 0.0000 2.882526 78.4375 210 0.0000 2.905402 79.0600 211 0.0000 2.912789 79.2610 212 0.0000 2.921163 79.4889 213 0.0000 2.961284 80.5806 214 0.0000 2.970884 80.8419 215 0.0000 2.979400 81.0736 216 0.0000 3.005177 81.7750 217 0.0000 3.025367 82.3244 218 0.0000 3.045613 82.8753 219 0.0000 3.076664 83.7203 220 0.0000 3.090401 84.0941 221 0.0000 3.102139 84.4135 222 0.0000 3.105252 84.4982 223 0.0000 3.121899 84.9512 224 0.0000 3.126419 85.0742 225 0.0000 3.127637 85.1073 226 0.0000 3.134305 85.2888 227 0.0000 3.155593 85.8680 228 0.0000 3.186382 86.7059 229 0.0000 3.201626 87.1207 230 0.0000 3.224631 87.7467 231 0.0000 3.243830 88.2691 232 0.0000 3.247258 88.3624 233 0.0000 3.256913 88.6251 234 0.0000 3.276868 89.1681 235 0.0000 3.306185 89.9659 236 0.0000 3.316707 90.2522 237 0.0000 3.332379 90.6786 238 0.0000 3.357765 91.3694 239 0.0000 3.362832 91.5073 240 0.0000 3.385995 92.1376 241 0.0000 3.402006 92.5733 242 0.0000 3.428354 93.2902 243 0.0000 3.453237 93.9674 244 0.0000 3.472342 94.4872 245 0.0000 3.476034 94.5877 246 0.0000 3.513713 95.6130 247 0.0000 3.516459 95.6877 248 0.0000 3.527061 95.9762 249 0.0000 3.595652 97.8427 250 0.0000 3.610476 98.2461 251 0.0000 3.660556 99.6088 252 0.0000 3.703217 100.7697 253 0.0000 3.704589 100.8070 254 0.0000 3.768746 102.5528 255 0.0000 3.776826 102.7727 256 0.0000 3.833554 104.3163 257 0.0000 3.893933 105.9593 258 0.0000 3.905541 106.2752 259 0.0000 3.913514 106.4921 260 0.0000 3.945701 107.3680 261 0.0000 3.954482 107.6069 262 0.0000 3.989442 108.5582 263 0.0000 3.997038 108.7649 264 0.0000 4.022177 109.4490 265 0.0000 4.045055 110.0715 266 0.0000 4.056399 110.3802 267 0.0000 4.106092 111.7324 268 0.0000 4.136672 112.5646 269 0.0000 4.143479 112.7498 270 0.0000 4.153840 113.0317 271 0.0000 4.163123 113.2843 272 0.0000 4.168605 113.4335 273 0.0000 4.181026 113.7715 274 0.0000 4.221881 114.8832 275 0.0000 4.248164 115.5984 276 0.0000 4.283490 116.5597 277 0.0000 4.312052 117.3369 278 0.0000 4.350939 118.3951 279 0.0000 4.429009 120.5195 280 0.0000 4.498870 122.4205 281 0.0000 4.578335 124.5828 282 0.0000 4.601714 125.2190 283 0.0000 4.608304 125.3983 284 0.0000 4.621576 125.7595 285 0.0000 4.675286 127.2210 286 0.0000 4.707097 128.0866 287 0.0000 4.795929 130.5039 288 0.0000 4.834638 131.5572 289 0.0000 4.850054 131.9767 290 0.0000 4.925787 134.0375 291 0.0000 4.981766 135.5607 292 0.0000 4.991843 135.8350 293 0.0000 5.043244 137.2337 294 0.0000 5.118098 139.2705 295 0.0000 5.147769 140.0779 296 0.0000 5.246069 142.7528 297 0.0000 5.312000 144.5469 298 0.0000 5.406976 147.1313 299 0.0000 5.557268 151.2209 300 0.0000 21.920628 596.4906 301 0.0000 22.192519 603.8891 302 0.0000 22.505435 612.4040 303 0.0000 22.531517 613.1137 304 0.0000 22.590037 614.7061 305 0.0000 22.648328 616.2923 306 0.0000 23.012069 626.1902 307 0.0000 23.402990 636.8277 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.051811 -273.5237 1 1.0000 -10.038319 -273.1565 2 1.0000 -10.037759 -273.1413 3 1.0000 -10.037166 -273.1252 4 1.0000 -10.035323 -273.0750 5 1.0000 -10.035170 -273.0709 6 1.0000 -10.019984 -272.6576 7 1.0000 -9.989157 -271.8188 8 1.0000 -0.842645 -22.9295 9 1.0000 -0.817366 -22.2416 10 1.0000 -0.716161 -19.4877 11 1.0000 -0.707255 -19.2454 12 1.0000 -0.578380 -15.7385 13 1.0000 -0.568195 -15.4614 14 1.0000 -0.533310 -14.5121 15 1.0000 -0.496066 -13.4986 16 1.0000 -0.489985 -13.3332 17 1.0000 -0.458253 -12.4697 18 1.0000 -0.424224 -11.5437 19 1.0000 -0.420016 -11.4292 20 1.0000 -0.402519 -10.9531 21 1.0000 -0.396758 -10.7963 22 1.0000 -0.352628 -9.5955 23 1.0000 -0.346705 -9.4343 24 1.0000 -0.320651 -8.7253 25 1.0000 -0.271690 -7.3931 26 1.0000 -0.245640 -6.6842 27 1.0000 -0.243486 -6.6256 28 1.0000 -0.240717 -6.5502 29 0.0000 -0.024751 -0.6735 30 0.0000 -0.021403 -0.5824 31 0.0000 0.031957 0.8696 32 0.0000 0.034982 0.9519 33 0.0000 0.056426 1.5354 34 0.0000 0.060134 1.6363 35 0.0000 0.070211 1.9105 36 0.0000 0.088462 2.4072 37 0.0000 0.091722 2.4959 38 0.0000 0.110975 3.0198 39 0.0000 0.117031 3.1846 40 0.0000 0.127373 3.4660 41 0.0000 0.137887 3.7521 42 0.0000 0.142030 3.8648 43 0.0000 0.148760 4.0480 44 0.0000 0.175654 4.7798 45 0.0000 0.196205 5.3390 46 0.0000 0.199785 5.4364 47 0.0000 0.211974 5.7681 48 0.0000 0.225645 6.1401 49 0.0000 0.228114 6.2073 50 0.0000 0.235684 6.4133 51 0.0000 0.242312 6.5936 52 0.0000 0.253218 6.8904 53 0.0000 0.260087 7.0773 54 0.0000 0.269112 7.3229 55 0.0000 0.273293 7.4367 56 0.0000 0.288771 7.8579 57 0.0000 0.323015 8.7897 58 0.0000 0.326909 8.8956 59 0.0000 0.335720 9.1354 60 0.0000 0.338342 9.2068 61 0.0000 0.347894 9.4667 62 0.0000 0.361025 9.8240 63 0.0000 0.366087 9.9617 64 0.0000 0.375536 10.2188 65 0.0000 0.384210 10.4549 66 0.0000 0.388131 10.5616 67 0.0000 0.399662 10.8754 68 0.0000 0.409559 11.1447 69 0.0000 0.416435 11.3318 70 0.0000 0.417642 11.3646 71 0.0000 0.435696 11.8559 72 0.0000 0.442924 12.0526 73 0.0000 0.460420 12.5287 74 0.0000 0.466232 12.6868 75 0.0000 0.480067 13.0633 76 0.0000 0.481277 13.0962 77 0.0000 0.496438 13.5088 78 0.0000 0.509615 13.8673 79 0.0000 0.520794 14.1715 80 0.0000 0.531649 14.4669 81 0.0000 0.543307 14.7841 82 0.0000 0.565391 15.3851 83 0.0000 0.609095 16.5743 84 0.0000 0.619167 16.8484 85 0.0000 0.633813 17.2469 86 0.0000 0.642073 17.4717 87 0.0000 0.669505 18.2181 88 0.0000 0.689573 18.7642 89 0.0000 0.704317 19.1654 90 0.0000 0.710441 19.3321 91 0.0000 0.720958 19.6183 92 0.0000 0.737591 20.0709 93 0.0000 0.759691 20.6722 94 0.0000 0.775353 21.0984 95 0.0000 0.777443 21.1553 96 0.0000 0.784974 21.3602 97 0.0000 0.806201 21.9378 98 0.0000 0.843581 22.9550 99 0.0000 0.859023 23.3752 100 0.0000 0.866871 23.5888 101 0.0000 0.876654 23.8550 102 0.0000 0.894455 24.3394 103 0.0000 0.905370 24.6364 104 0.0000 0.907519 24.6948 105 0.0000 0.918604 24.9965 106 0.0000 0.987619 26.8745 107 0.0000 0.996220 27.1085 108 0.0000 1.024230 27.8707 109 0.0000 1.026145 27.9228 110 0.0000 1.042843 28.3772 111 0.0000 1.053301 28.6618 112 0.0000 1.098485 29.8913 113 0.0000 1.102479 30.0000 114 0.0000 1.110209 30.2103 115 0.0000 1.151378 31.3306 116 0.0000 1.184269 32.2256 117 0.0000 1.189655 32.3722 118 0.0000 1.191236 32.4152 119 0.0000 1.202388 32.7186 120 0.0000 1.218298 33.1516 121 0.0000 1.221589 33.2411 122 0.0000 1.235417 33.6174 123 0.0000 1.244372 33.8611 124 0.0000 1.282076 34.8871 125 0.0000 1.308762 35.6132 126 0.0000 1.363731 37.1090 127 0.0000 1.372163 37.3385 128 0.0000 1.374461 37.4010 129 0.0000 1.412646 38.4400 130 0.0000 1.438407 39.1411 131 0.0000 1.447865 39.3984 132 0.0000 1.454846 39.5884 133 0.0000 1.483486 40.3677 134 0.0000 1.487585 40.4792 135 0.0000 1.497672 40.7537 136 0.0000 1.505331 40.9621 137 0.0000 1.508812 41.0569 138 0.0000 1.538460 41.8636 139 0.0000 1.545139 42.0454 140 0.0000 1.574576 42.8464 141 0.0000 1.606948 43.7273 142 0.0000 1.616759 43.9943 143 0.0000 1.635529 44.5050 144 0.0000 1.638782 44.5935 145 0.0000 1.651248 44.9327 146 0.0000 1.673812 45.5467 147 0.0000 1.675921 45.6041 148 0.0000 1.680365 45.7251 149 0.0000 1.683825 45.8192 150 0.0000 1.725867 46.9632 151 0.0000 1.780230 48.4425 152 0.0000 1.820532 49.5392 153 0.0000 1.831502 49.8377 154 0.0000 1.839295 50.0498 155 0.0000 1.847890 50.2837 156 0.0000 1.881661 51.2026 157 0.0000 1.922004 52.3004 158 0.0000 1.945122 52.9295 159 0.0000 1.978450 53.8364 160 0.0000 1.993139 54.2361 161 0.0000 2.004016 54.5320 162 0.0000 2.019324 54.9486 163 0.0000 2.040143 55.5151 164 0.0000 2.073413 56.4204 165 0.0000 2.085683 56.7543 166 0.0000 2.109776 57.4099 167 0.0000 2.123757 57.7904 168 0.0000 2.136787 58.1449 169 0.0000 2.181407 59.3591 170 0.0000 2.192621 59.6642 171 0.0000 2.214180 60.2509 172 0.0000 2.261524 61.5392 173 0.0000 2.266065 61.6628 174 0.0000 2.293951 62.4216 175 0.0000 2.309762 62.8518 176 0.0000 2.366559 64.3974 177 0.0000 2.386000 64.9264 178 0.0000 2.429593 66.1126 179 0.0000 2.442811 66.4723 180 0.0000 2.446379 66.5694 181 0.0000 2.462166 66.9989 182 0.0000 2.502640 68.1003 183 0.0000 2.517032 68.4919 184 0.0000 2.524834 68.7042 185 0.0000 2.558672 69.6250 186 0.0000 2.576873 70.1203 187 0.0000 2.579540 70.1929 188 0.0000 2.590730 70.4974 189 0.0000 2.603861 70.8547 190 0.0000 2.609303 71.0027 191 0.0000 2.629562 71.5540 192 0.0000 2.641178 71.8701 193 0.0000 2.649100 72.0857 194 0.0000 2.654646 72.2366 195 0.0000 2.677637 72.8622 196 0.0000 2.691433 73.2376 197 0.0000 2.703350 73.5619 198 0.0000 2.736681 74.4689 199 0.0000 2.745955 74.7212 200 0.0000 2.761253 75.1375 201 0.0000 2.773411 75.4684 202 0.0000 2.777451 75.5783 203 0.0000 2.786072 75.8129 204 0.0000 2.803605 76.2900 205 0.0000 2.818979 76.7083 206 0.0000 2.823514 76.8317 207 0.0000 2.832239 77.0692 208 0.0000 2.868107 78.0452 209 0.0000 2.882526 78.4375 210 0.0000 2.905402 79.0600 211 0.0000 2.912789 79.2610 212 0.0000 2.921163 79.4889 213 0.0000 2.961284 80.5806 214 0.0000 2.970884 80.8419 215 0.0000 2.979400 81.0736 216 0.0000 3.005177 81.7750 217 0.0000 3.025367 82.3244 218 0.0000 3.045613 82.8753 219 0.0000 3.076664 83.7203 220 0.0000 3.090401 84.0941 221 0.0000 3.102139 84.4135 222 0.0000 3.105252 84.4982 223 0.0000 3.121899 84.9512 224 0.0000 3.126419 85.0742 225 0.0000 3.127637 85.1073 226 0.0000 3.134305 85.2888 227 0.0000 3.155593 85.8680 228 0.0000 3.186382 86.7059 229 0.0000 3.201626 87.1207 230 0.0000 3.224631 87.7467 231 0.0000 3.243830 88.2691 232 0.0000 3.247258 88.3624 233 0.0000 3.256913 88.6251 234 0.0000 3.276868 89.1681 235 0.0000 3.306185 89.9659 236 0.0000 3.316707 90.2522 237 0.0000 3.332379 90.6786 238 0.0000 3.357765 91.3694 239 0.0000 3.362832 91.5073 240 0.0000 3.385995 92.1376 241 0.0000 3.402006 92.5733 242 0.0000 3.428354 93.2902 243 0.0000 3.453237 93.9674 244 0.0000 3.472342 94.4872 245 0.0000 3.476034 94.5877 246 0.0000 3.513713 95.6130 247 0.0000 3.516459 95.6877 248 0.0000 3.527061 95.9762 249 0.0000 3.595652 97.8427 250 0.0000 3.610476 98.2461 251 0.0000 3.660556 99.6088 252 0.0000 3.703217 100.7697 253 0.0000 3.704589 100.8070 254 0.0000 3.768746 102.5528 255 0.0000 3.776826 102.7727 256 0.0000 3.833554 104.3163 257 0.0000 3.893933 105.9593 258 0.0000 3.905541 106.2752 259 0.0000 3.913514 106.4921 260 0.0000 3.945701 107.3680 261 0.0000 3.954482 107.6069 262 0.0000 3.989442 108.5582 263 0.0000 3.997038 108.7649 264 0.0000 4.022177 109.4490 265 0.0000 4.045055 110.0715 266 0.0000 4.056399 110.3802 267 0.0000 4.106092 111.7324 268 0.0000 4.136672 112.5646 269 0.0000 4.143479 112.7498 270 0.0000 4.153840 113.0317 271 0.0000 4.163123 113.2843 272 0.0000 4.168605 113.4335 273 0.0000 4.181026 113.7715 274 0.0000 4.221881 114.8832 275 0.0000 4.248164 115.5984 276 0.0000 4.283490 116.5597 277 0.0000 4.312052 117.3369 278 0.0000 4.350939 118.3951 279 0.0000 4.429009 120.5195 280 0.0000 4.498870 122.4205 281 0.0000 4.578335 124.5828 282 0.0000 4.601714 125.2190 283 0.0000 4.608304 125.3983 284 0.0000 4.621576 125.7595 285 0.0000 4.675286 127.2210 286 0.0000 4.707097 128.0866 287 0.0000 4.795929 130.5039 288 0.0000 4.834638 131.5572 289 0.0000 4.850054 131.9767 290 0.0000 4.925787 134.0375 291 0.0000 4.981766 135.5607 292 0.0000 4.991843 135.8350 293 0.0000 5.043244 137.2337 294 0.0000 5.118098 139.2705 295 0.0000 5.147769 140.0779 296 0.0000 5.246069 142.7528 297 0.0000 5.312000 144.5469 298 0.0000 5.406976 147.1313 299 0.0000 5.557268 151.2209 300 0.0000 21.920628 596.4906 301 0.0000 22.192519 603.8891 302 0.0000 22.505435 612.4040 303 0.0000 22.531517 613.1137 304 0.0000 22.590037 614.7061 305 0.0000 22.648328 616.2923 306 0.0000 23.012069 626.1902 307 0.0000 23.402990 636.8277 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.099726 0.000000 1 C : -0.169749 0.000000 2 C : -0.296281 0.000000 3 H : 0.142541 0.000000 4 H : 0.111000 0.000000 5 H : 0.106547 0.000000 6 H : 0.105535 0.000000 7 C : 0.098563 0.000000 8 C : -0.219728 0.000000 9 H : 0.135363 0.000000 10 C : -0.139409 0.000000 11 H : 0.125562 0.000000 12 C : -0.148303 0.000000 13 H : 0.134077 0.000000 14 C : -0.132883 0.000000 15 H : 0.131105 0.000000 16 H : 0.114350 0.000000 17 C : -0.198016 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.880476 s : 0.880476 pz : 0.004798 p : 0.019799 px : 0.004191 py : 0.010809 1 C s : 2.952561 s : 2.952561 pz : 1.024525 p : 3.045866 px : 0.985183 py : 1.036158 dz2 : 0.045529 d : 0.165003 dxz : 0.022700 dyz : 0.014614 dx2y2 : 0.043249 dxy : 0.038911 f0 : 0.000581 f : 0.006319 f+1 : 0.001479 f-1 : 0.000450 f+2 : 0.000731 f-2 : 0.000569 f+3 : 0.002019 f-3 : 0.000489 2 C s : 2.981724 s : 2.981724 pz : 1.026625 p : 3.166869 px : 1.088412 py : 1.051833 dz2 : 0.043108 d : 0.142832 dxz : 0.017790 dyz : 0.013972 dx2y2 : 0.034005 dxy : 0.033958 f0 : 0.000476 f : 0.004855 f+1 : 0.001373 f-1 : 0.000521 f+2 : 0.000443 f-2 : 0.000323 f+3 : 0.001202 f-3 : 0.000518 3 H s : 0.837593 s : 0.837593 pz : 0.004001 p : 0.019866 px : 0.010053 py : 0.005813 4 H s : 0.869289 s : 0.869289 pz : 0.011727 p : 0.019711 px : 0.004104 py : 0.003880 5 H s : 0.873229 s : 0.873229 pz : 0.004899 p : 0.020224 px : 0.004551 py : 0.010774 6 H s : 0.874904 s : 0.874904 pz : 0.011803 p : 0.019561 px : 0.003934 py : 0.003824 7 C s : 3.195493 s : 3.195493 pz : 0.882349 p : 2.584465 px : 0.842039 py : 0.860077 dz2 : 0.015355 d : 0.114353 dxz : 0.020174 dyz : 0.014410 dx2y2 : 0.027918 dxy : 0.036496 f0 : 0.000445 f : 0.007125 f+1 : 0.000820 f-1 : 0.001319 f+2 : 0.000877 f-2 : 0.001139 f+3 : 0.001597 f-3 : 0.000929 8 C s : 3.189550 s : 3.189550 pz : 0.980977 p : 2.925794 px : 0.988316 py : 0.956501 dz2 : 0.010800 d : 0.097335 dxz : 0.016611 dyz : 0.014052 dx2y2 : 0.028520 dxy : 0.027351 f0 : 0.000751 f : 0.007049 f+1 : 0.000386 f-1 : 0.001429 f+2 : 0.000727 f-2 : 0.001279 f+3 : 0.001658 f-3 : 0.000819 9 H s : 0.842046 s : 0.842046 pz : 0.005736 p : 0.022592 px : 0.011463 py : 0.005392 10 C s : 3.195429 s : 3.195429 pz : 0.953825 p : 2.841815 px : 0.912478 py : 0.975512 dz2 : 0.007412 d : 0.094937 dxz : 0.021778 dyz : 0.010700 dx2y2 : 0.035024 dxy : 0.020023 f0 : 0.000871 f : 0.007228 f+1 : 0.001037 f-1 : 0.000624 f+2 : 0.000890 f-2 : 0.001048 f+3 : 0.001906 f-3 : 0.000851 11 H s : 0.852599 s : 0.852599 pz : 0.006962 p : 0.021840 px : 0.003799 py : 0.011078 12 C s : 3.176029 s : 3.176029 pz : 0.968716 p : 2.871730 px : 0.966111 py : 0.936903 dz2 : 0.013327 d : 0.093452 dxz : 0.014798 dyz : 0.012568 dx2y2 : 0.019468 dxy : 0.033290 f0 : 0.000533 f : 0.007092 f+1 : 0.000808 f-1 : 0.001504 f+2 : 0.000815 f-2 : 0.001039 f+3 : 0.001394 f-3 : 0.000999 13 H s : 0.843900 s : 0.843900 pz : 0.004972 p : 0.022023 px : 0.010321 py : 0.006730 14 C s : 3.150420 s : 3.150420 pz : 0.968459 p : 2.882999 px : 0.962410 py : 0.952130 dz2 : 0.010850 d : 0.092496 dxz : 0.015357 dyz : 0.013845 dx2y2 : 0.026168 dxy : 0.026276 f0 : 0.000742 f : 0.006969 f+1 : 0.000411 f-1 : 0.001475 f+2 : 0.000685 f-2 : 0.001240 f+3 : 0.001693 f-3 : 0.000723 15 H s : 0.846486 s : 0.846486 pz : 0.005561 p : 0.022409 px : 0.011556 py : 0.005292 16 H s : 0.863730 s : 0.863730 pz : 0.006992 p : 0.021920 px : 0.003843 py : 0.011085 17 C s : 3.241157 s : 3.241157 pz : 0.964884 p : 2.849905 px : 0.918522 py : 0.966499 dz2 : 0.007630 d : 0.099849 dxz : 0.020678 dyz : 0.011369 dx2y2 : 0.039955 dxy : 0.020217 f0 : 0.000855 f : 0.007106 f+1 : 0.001013 f-1 : 0.000612 f+2 : 0.000884 f-2 : 0.001009 f+3 : 0.001840 f-3 : 0.000892 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 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 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 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 H : 0.168817 0.000000 1 C : -0.343556 0.000000 2 C : -0.425758 0.000000 3 H : 0.181406 0.000000 4 H : 0.167432 0.000000 5 H : 0.166340 0.000000 6 H : 0.168052 0.000000 7 C : -0.059701 0.000000 8 C : -0.153452 0.000000 9 H : 0.150986 0.000000 10 C : -0.153523 0.000000 11 H : 0.150020 0.000000 12 C : -0.158473 0.000000 13 H : 0.149518 0.000000 14 C : -0.153463 0.000000 15 H : 0.148833 0.000000 16 H : 0.149530 0.000000 17 C : -0.153007 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.778399 s : 0.778399 pz : 0.014182 p : 0.052785 px : 0.011162 py : 0.027440 1 C s : 2.732699 s : 2.732699 pz : 0.979329 p : 2.942093 px : 1.006689 py : 0.956075 dz2 : 0.170938 d : 0.586593 dxz : 0.077444 dyz : 0.054719 dx2y2 : 0.154359 dxy : 0.129134 f0 : 0.007947 f : 0.082170 f+1 : 0.014771 f-1 : 0.004766 f+2 : 0.011538 f-2 : 0.013166 f+3 : 0.016932 f-3 : 0.013050 2 C s : 2.727985 s : 2.727985 pz : 0.985248 p : 3.077325 px : 1.099911 py : 0.992166 dz2 : 0.167152 d : 0.544868 dxz : 0.066882 dyz : 0.052014 dx2y2 : 0.136407 dxy : 0.122413 f0 : 0.007834 f : 0.075580 f+1 : 0.014466 f-1 : 0.004850 f+2 : 0.010275 f-2 : 0.012025 f+3 : 0.012695 f-3 : 0.013435 3 H s : 0.764796 s : 0.764796 pz : 0.011508 p : 0.053798 px : 0.025390 py : 0.016899 4 H s : 0.779599 s : 0.779599 pz : 0.030907 p : 0.052968 px : 0.011263 py : 0.010798 5 H s : 0.780551 s : 0.780551 pz : 0.014062 p : 0.053109 px : 0.011237 py : 0.027810 6 H s : 0.779171 s : 0.779171 pz : 0.031287 p : 0.052776 px : 0.011060 py : 0.010429 7 C s : 2.789154 s : 2.789154 pz : 0.894921 p : 2.828263 px : 0.960287 py : 0.973055 dz2 : 0.054554 d : 0.399622 dxz : 0.063204 dyz : 0.057092 dx2y2 : 0.100725 dxy : 0.124046 f0 : 0.003557 f : 0.042662 f+1 : 0.004208 f-1 : 0.004429 f+2 : 0.005946 f-2 : 0.006686 f+3 : 0.011083 f-3 : 0.006753 8 C s : 2.769812 s : 2.769812 pz : 0.934614 p : 2.959998 px : 1.010787 py : 1.014597 dz2 : 0.040291 d : 0.382208 dxz : 0.058666 dyz : 0.058894 dx2y2 : 0.113688 dxy : 0.110669 f0 : 0.004141 f : 0.041434 f+1 : 0.002934 f-1 : 0.004435 f+2 : 0.004894 f-2 : 0.007156 f+3 : 0.011338 f-3 : 0.006536 9 H s : 0.786587 s : 0.786587 pz : 0.015982 p : 0.062428 px : 0.031284 py : 0.015161 10 C s : 2.771559 s : 2.771559 pz : 0.915940 p : 2.951391 px : 1.064593 py : 0.970857 dz2 : 0.027489 d : 0.388138 dxz : 0.083951 dyz : 0.042221 dx2y2 : 0.136982 dxy : 0.097496 f0 : 0.003690 f : 0.042435 f+1 : 0.006619 f-1 : 0.001279 f+2 : 0.003692 f-2 : 0.007657 f+3 : 0.012604 f-3 : 0.006894 11 H s : 0.788942 s : 0.788942 pz : 0.018930 p : 0.061038 px : 0.011203 py : 0.030905 12 C s : 2.771541 s : 2.771541 pz : 0.935178 p : 2.960358 px : 1.016415 py : 1.008766 dz2 : 0.052129 d : 0.384355 dxz : 0.056818 dyz : 0.053113 dx2y2 : 0.092328 dxy : 0.129968 f0 : 0.003497 f : 0.042219 f+1 : 0.004196 f-1 : 0.004513 f+2 : 0.006062 f-2 : 0.006499 f+3 : 0.010332 f-3 : 0.007120 13 H s : 0.789456 s : 0.789456 pz : 0.013921 p : 0.061026 px : 0.028446 py : 0.018659 14 C s : 2.772823 s : 2.772823 pz : 0.926096 p : 2.953388 px : 1.007565 py : 1.019728 dz2 : 0.043071 d : 0.385338 dxz : 0.057490 dyz : 0.059529 dx2y2 : 0.113055 dxy : 0.112192 f0 : 0.004093 f : 0.041914 f+1 : 0.002979 f-1 : 0.004750 f+2 : 0.004909 f-2 : 0.007224 f+3 : 0.011508 f-3 : 0.006451 15 H s : 0.790008 s : 0.790008 pz : 0.015403 p : 0.061159 px : 0.030997 py : 0.014759 16 H s : 0.789501 s : 0.789501 pz : 0.018962 p : 0.060970 px : 0.011098 py : 0.030909 17 C s : 2.772505 s : 2.772505 pz : 0.918724 p : 2.953138 px : 1.061935 py : 0.972479 dz2 : 0.027516 d : 0.386060 dxz : 0.079859 dyz : 0.042727 dx2y2 : 0.139219 dxy : 0.096738 f0 : 0.003654 f : 0.041304 f+1 : 0.006355 f-1 : 0.001241 f+2 : 0.003716 f-2 : 0.007393 f+3 : 0.012165 f-3 : 0.006780 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 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 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 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 H 0.9003 1.0000 0.0997 0.9563 0.9563 -0.0000 1 C 6.1697 6.0000 -0.1697 4.1329 4.1329 0.0000 2 C 6.2963 6.0000 -0.2963 4.1422 4.1422 -0.0000 3 H 0.8575 1.0000 0.1425 0.9463 0.9463 0.0000 4 H 0.8890 1.0000 0.1110 0.9617 0.9617 0.0000 5 H 0.8935 1.0000 0.1065 0.9596 0.9596 0.0000 6 H 0.8945 1.0000 0.1055 0.9535 0.9535 -0.0000 7 C 5.9014 6.0000 0.0986 3.7798 3.7798 0.0000 8 C 6.2197 6.0000 -0.2197 3.9704 3.9704 0.0000 9 H 0.8646 1.0000 0.1354 0.9677 0.9677 0.0000 10 C 6.1394 6.0000 -0.1394 3.9476 3.9476 -0.0000 11 H 0.8744 1.0000 0.1256 0.9649 0.9649 -0.0000 12 C 6.1483 6.0000 -0.1483 3.9239 3.9239 0.0000 13 H 0.8659 1.0000 0.1341 0.9614 0.9614 0.0000 14 C 6.1329 6.0000 -0.1329 3.9216 3.9216 -0.0000 15 H 0.8689 1.0000 0.1311 0.9615 0.9615 0.0000 16 H 0.8856 1.0000 0.1144 0.9670 0.9670 0.0000 17 C 6.1980 6.0000 -0.1980 3.9348 3.9348 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.8636 B( 1-C , 2-C ) : 1.4080 B( 1-C , 6-H ) : 0.8711 B( 1-C , 7-C ) : 0.8823 B( 2-C , 3-H ) : 0.8507 B( 2-C , 4-H ) : 0.9041 B( 2-C , 5-H ) : 0.8970 B( 7-C , 8-C ) : 1.4000 B( 7-C , 17-C ) : 1.3751 B( 8-C , 9-H ) : 0.9536 B( 8-C , 10-C ) : 1.4215 B( 10-C , 11-H ) : 0.9670 B( 10-C , 12-C ) : 1.4013 B( 12-C , 13-H ) : 0.9662 B( 12-C , 14-C ) : 1.4155 B( 14-C , 15-H ) : 0.9642 B( 14-C , 17-C ) : 1.4081 B( 16-H , 17-C ) : 0.9845 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 37 sec Total time .... 37.736 sec Sum of individual times .... 36.955 sec ( 97.9%) Fock matrix formation .... 35.448 sec ( 93.9%) Split-RI-J .... 3.595 sec ( 10.1% of F) Chain of spheres X .... 24.661 sec ( 69.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.427 sec ( 6.8% of F) Basis function eval. .... 0.354 sec ( 14.6% of XC) Density eval. .... 0.560 sec ( 23.1% of XC) XC-Functional eval. .... 0.031 sec ( 1.3% of XC) XC-Potential eval. .... 1.158 sec ( 47.7% of XC) Diagonalization .... 0.294 sec ( 0.8%) Density matrix formation .... 0.022 sec ( 0.1%) Population analysis .... 0.050 sec ( 0.1%) Initial guess .... 0.251 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.114 sec ( 0.3%) Grid generation .... 0.775 sec ( 2.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.997342575786 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : 0.019293366 -0.006727209 0.011100039 2 C : 0.676627475 0.346861868 0.325045053 3 C : -0.644175736 -0.373280941 -0.336564551 4 H : -0.001888404 -0.010120117 -0.006084445 5 H : -0.015142235 -0.006224322 0.003839752 6 H : -0.012564730 0.001353117 -0.011319278 7 H : 0.020716155 0.001969047 -0.006405494 8 C : -0.023137743 0.026976228 0.012784551 9 C : 0.003409727 0.016957473 0.010065081 10 H : -0.003831667 0.000054652 -0.000476353 11 C : 0.002097038 0.011308468 0.006328579 12 H : -0.000302234 -0.000757730 -0.000421696 13 C : -0.008301249 0.006080188 0.002229327 14 H : 0.000915257 -0.000171931 -0.000046801 15 C : -0.011220187 -0.004615684 -0.003988757 16 H : 0.001277989 0.000946187 0.000759838 17 H : 0.000395909 0.001660199 0.001040982 18 C : -0.004520398 -0.012005355 -0.007597597 Difference to translation invariance: : -0.0003516655 0.0002641384 0.0002882307 Norm of the cartesian gradient ... 1.1643094930 RMS gradient ... 0.1584424534 MAX gradient ... 0.6766274748 ------- TIMINGS ------- Total SCF gradient time ... 6.680 sec One electron gradient .... 0.071 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 1.9%) RI-J Coulomb gradient .... 0.577 sec ( 8.6%) COSX gradient .... 3.201 sec ( 47.9%) XC gradient .... 1.794 sec ( 26.9%) CPCM gradient .... 0.428 sec ( 6.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) Potential .... 0.414 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -309.997342576 Eh Current gradient norm .... 1.164309493 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 .... 0.926218410 Lowest eigenvalues of augmented Hessian: -0.326376260 0.002065837 0.015248095 0.024089061 0.024525267 Length of the computed step .... 0.407017760 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.326376 iter: 1 x= -0.622769 g= 0.255281 f(x)= 0.075663 iter: 2 x= -0.864375 g= 0.111458 f(x)= 0.026929 iter: 3 x= -0.929770 g= 0.075118 f(x)= 0.004912 iter: 4 x= -0.932891 g= 0.068719 f(x)= 0.000214 iter: 5 x= -0.932898 g= 0.068437 f(x)= 0.000000 iter: 6 x= -0.932898 g= 0.068436 f(x)= 0.000000 iter: 7 x= -0.932898 g= 0.068436 f(x)= 0.000000 The output lambda is .... -0.932898 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0321633760 Transforming coordinates: Iter 0: RMS(Cart)= 0.0510450508 RMS(Int)= 0.0232331981 Iter 1: RMS(Cart)= 0.0193335908 RMS(Int)= 0.0094657967 Iter 2: RMS(Cart)= 0.0005313754 RMS(Int)= 0.0002406489 Iter 3: RMS(Cart)= 0.0000624803 RMS(Int)= 0.0000268861 Iter 4: RMS(Cart)= 0.0000067832 RMS(Int)= 0.0000029043 Iter 5: RMS(Cart)= 0.0000007354 RMS(Int)= 0.0000003143 Iter 6: RMS(Cart)= 0.0000000796 RMS(Int)= 0.0000000340 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0920010454 0.0001000000 NO MAX gradient 0.8528788080 0.0003000000 NO RMS step 0.0321633760 0.0020000000 NO MAX step 0.2884099247 0.0040000000 NO ........................................................ Max(Bonds) 0.1526 Max(Angles) 0.84 Max(Dihed) 0.63 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,H 0) 1.1198 0.007540 -0.0032 1.1166 2. B(C 2,C 1) 1.0700 -0.852879 0.1526 1.2226 3. B(H 3,C 2) 1.1190 0.004621 -0.0019 1.1171 4. B(H 4,C 2) 1.1169 0.004483 -0.0019 1.1150 5. B(H 5,C 2) 1.1163 0.003568 -0.0015 1.1148 6. B(H 6,C 1) 1.1192 0.007993 -0.0034 1.1158 7. B(C 7,C 1) 1.8867 0.064129 -0.0328 1.8539 8. B(C 8,C 7) 1.4090 0.025954 -0.0091 1.3999 9. B(H 9,C 8) 1.0812 -0.003464 0.0014 1.0826 10. B(C 10,C 8) 1.3972 0.008434 -0.0029 1.3943 11. B(H 11,C 10) 1.0826 -0.000888 0.0004 1.0830 12. B(C 12,C 10) 1.3960 0.009137 -0.0031 1.3929 13. B(H 13,C 12) 1.0826 -0.000885 0.0004 1.0829 14. B(C 14,C 12) 1.3982 0.011552 -0.0039 1.3942 15. B(H 15,C 14) 1.0819 -0.001713 0.0007 1.0826 16. B(C 17,H 16) 1.0817 -0.001970 0.0008 1.0825 17. B(C 17,C 14) 1.4004 0.011922 -0.0041 1.3963 18. B(C 17,C 7) 1.4003 0.014921 -0.0052 1.3951 19. A(H 6,C 1,C 7) 108.22 0.017586 -0.84 107.39 20. A(H 0,C 1,C 7) 107.48 0.017668 -0.84 106.64 21. A(H 0,C 1,C 2) 111.55 -0.011448 0.58 112.13 22. A(H 0,C 1,H 6) 107.20 0.004482 -0.30 106.90 23. A(C 2,C 1,H 6) 112.72 -0.008981 0.46 113.18 24. A(C 2,C 1,C 7) 109.47 -0.016734 0.81 110.28 25. A(C 1,C 2,H 4) 112.44 -0.016576 0.74 113.17 26. A(H 4,C 2,H 5) 107.83 0.017644 -0.79 107.03 27. A(H 3,C 2,H 5) 105.97 0.014302 -0.64 105.33 28. A(C 1,C 2,H 3) 111.90 -0.008042 0.37 112.28 29. A(C 1,C 2,H 5) 112.08 -0.017455 0.77 112.86 30. A(H 3,C 2,H 4) 106.21 0.014188 -0.63 105.58 31. A(C 1,C 7,C 8) 121.74 0.010333 -0.46 121.28 32. A(C 8,C 7,C 17) 119.16 -0.006228 0.26 119.41 33. A(C 1,C 7,C 17) 119.10 -0.004105 0.20 119.30 34. A(C 7,C 8,C 10) 120.42 0.002736 -0.12 120.30 35. A(C 7,C 8,H 9) 120.85 0.000291 -0.01 120.83 36. A(H 9,C 8,C 10) 118.74 -0.003027 0.14 118.87 37. A(H 11,C 10,C 12) 120.12 0.000095 -0.01 120.11 38. A(C 8,C 10,C 12) 120.00 -0.000601 0.03 120.03 39. A(C 8,C 10,H 11) 119.88 0.000505 -0.02 119.85 40. A(H 13,C 12,C 14) 120.15 -0.000371 0.01 120.16 41. A(C 10,C 12,C 14) 119.99 0.001541 -0.06 119.94 42. A(C 10,C 12,H 13) 119.86 -0.001169 0.05 119.90 43. A(H 15,C 14,C 17) 120.05 -0.000332 0.01 120.06 44. A(C 12,C 14,C 17) 120.12 0.001669 -0.07 120.05 45. A(C 12,C 14,H 15) 119.83 -0.001337 0.06 119.89 46. A(C 14,C 17,H 16) 119.81 -0.000143 0.01 119.82 47. A(C 7,C 17,H 16) 119.87 -0.000739 0.03 119.91 48. A(C 7,C 17,C 14) 120.31 0.000882 -0.04 120.27 49. D(H 4,C 2,C 1,H 0) -58.95 -0.005421 0.22 -58.73 50. D(H 4,C 2,C 1,H 6) -179.61 0.003383 -0.14 -179.75 51. D(H 3,C 2,C 1,H 6) -60.17 0.004470 -0.18 -60.35 52. D(H 3,C 2,C 1,H 0) 60.50 -0.004334 0.17 60.67 53. D(H 4,C 2,C 1,C 7) 59.88 -0.001390 0.06 59.94 54. D(H 3,C 2,C 1,C 7) 179.32 -0.000304 0.01 179.34 55. D(H 5,C 2,C 1,H 6) 58.72 0.005301 -0.21 58.51 56. D(H 5,C 2,C 1,C 7) -61.78 0.000528 -0.02 -61.80 57. D(H 5,C 2,C 1,H 0) 179.39 -0.003503 0.14 179.53 58. D(C 17,C 7,C 1,C 2) -176.98 0.000876 -0.04 -177.03 59. D(C 17,C 7,C 1,H 0) -55.67 -0.012055 0.63 -55.04 60. D(C 8,C 7,C 1,H 6) -120.48 0.011197 -0.59 -121.06 61. D(C 8,C 7,C 1,C 2) 2.74 0.000904 -0.04 2.69 62. D(C 17,C 7,C 1,H 6) 59.80 0.011170 -0.58 59.22 63. D(C 8,C 7,C 1,H 0) 124.05 -0.012027 0.62 124.68 64. D(C 10,C 8,C 7,C 1) -179.79 -0.000101 0.01 -179.78 65. D(H 9,C 8,C 7,C 17) -179.95 0.000023 -0.00 -179.95 66. D(H 9,C 8,C 7,C 1) 0.33 -0.000010 0.00 0.34 67. D(C 10,C 8,C 7,C 17) -0.07 -0.000067 0.00 -0.06 68. D(C 12,C 10,C 8,H 9) -179.91 0.000002 -0.00 -179.91 69. D(C 12,C 10,C 8,C 7) 0.20 0.000087 -0.01 0.20 70. D(H 11,C 10,C 8,H 9) 0.01 -0.000028 0.00 0.01 71. D(H 11,C 10,C 8,C 7) -179.87 0.000057 -0.00 -179.88 72. D(C 14,C 12,C 10,H 11) 179.94 0.000010 -0.00 179.94 73. D(C 14,C 12,C 10,C 8) -0.13 -0.000020 0.00 -0.13 74. D(H 13,C 12,C 10,H 11) -0.09 0.000012 -0.00 -0.09 75. D(H 13,C 12,C 10,C 8) 179.83 -0.000018 0.00 179.84 76. D(C 17,C 14,C 12,H 13) 179.96 -0.000072 0.00 179.96 77. D(C 17,C 14,C 12,C 10) -0.08 -0.000071 0.00 -0.07 78. D(H 15,C 14,C 12,H 13) -0.10 -0.000050 0.00 -0.10 79. D(H 15,C 14,C 12,C 10) 179.87 -0.000049 0.00 179.87 80. D(H 16,C 17,C 14,C 12) 179.87 0.000017 -0.00 179.87 81. D(C 7,C 17,C 14,H 15) -179.73 0.000072 -0.00 -179.73 82. D(C 7,C 17,C 14,C 12) 0.21 0.000094 -0.01 0.21 83. D(H 16,C 17,C 7,C 8) -179.80 0.000054 -0.00 -179.80 84. D(H 16,C 17,C 7,C 1) -0.07 0.000128 -0.01 -0.08 85. D(C 14,C 17,C 7,C 8) -0.14 -0.000020 0.00 -0.14 86. D(H 16,C 17,C 14,H 15) -0.07 -0.000005 0.00 -0.07 87. D(C 14,C 17,C 7,C 1) 179.59 0.000053 -0.00 179.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.233338 -0.836316 -0.190125 C -0.042158 0.177313 -0.617714 C 0.943227 0.706906 -0.124398 H 1.874544 0.115844 -0.300754 H 0.869539 0.826509 0.981733 H 1.150225 1.716703 -0.548912 H 0.033216 0.053420 -1.724036 C -1.555886 1.191598 -0.275909 C -1.474789 2.411512 0.406024 H -0.521080 2.794732 0.746186 C -2.627162 3.155484 0.656075 H -2.555894 4.099223 1.182465 C -3.867039 2.684426 0.230774 H -4.761038 3.262729 0.428481 C -3.954405 1.469524 -0.447653 H -4.918748 1.103130 -0.776003 H -2.872461 -0.217642 -1.227192 C -2.800152 0.726194 -0.701990 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.440944 -1.580407 -0.359285 1 C 6.0000 0 12.011 -0.079666 0.335074 -1.167310 2 C 6.0000 0 12.011 1.782441 1.335859 -0.235079 3 H 1.0000 0 1.008 3.542375 0.218913 -0.568344 4 H 1.0000 0 1.008 1.643190 1.561876 1.855207 5 H 1.0000 0 1.008 2.173609 3.244098 -1.037293 6 H 1.0000 0 1.008 0.062769 0.100949 -3.257957 7 C 6.0000 0 12.011 -2.940199 2.251795 -0.521393 8 C 6.0000 0 12.011 -2.786947 4.557098 0.767274 9 H 1.0000 0 1.008 -0.984699 5.281278 1.410087 10 C 6.0000 0 12.011 -4.964617 5.963000 1.239802 11 H 1.0000 0 1.008 -4.829940 7.746408 2.234536 12 C 6.0000 0 12.011 -7.307645 5.072830 0.436099 13 H 1.0000 0 1.008 -8.997057 6.165664 0.809712 14 C 6.0000 0 12.011 -7.472743 2.776997 -0.845942 15 H 1.0000 0 1.008 -9.295087 2.084614 -1.466433 16 H 1.0000 0 1.008 -5.428165 -0.411283 -2.319057 17 C 6.0000 0 12.011 -5.291521 1.372309 -1.326568 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.116613194316 0.00000000 0.00000000 C 2 1 0 1.222624967444 112.12896120 0.00000000 H 3 2 1 1.117052982078 112.27493987 60.66894282 H 3 2 1 1.115016417811 113.17079920 301.26945286 H 3 2 1 1.114786753223 112.85307004 179.52778479 H 2 1 3 1.115786809944 106.88519695 124.58376541 C 2 1 3 1.853909332617 106.63347184 239.19663025 C 8 2 1 1.399928314304 121.28293329 124.66862311 H 9 8 2 1.082648406101 120.83254292 0.33516754 C 9 8 2 1.394268081834 120.29555227 180.22060655 H 11 9 8 1.082962993438 119.85297618 180.12404527 C 11 9 8 1.392864681615 120.03363565 0.19755971 H 13 11 9 1.082938657487 119.90159837 179.83516118 C 13 11 9 1.394232145554 119.93734775 359.86928194 H 15 13 11 1.082596372557 119.88824803 179.86992842 H 8 2 1 2.150410316668 93.42847623 304.91568318 C 17 8 2 1.082539806811 34.22003191 179.93079263 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.110093134779 0.00000000 0.00000000 C 2 1 0 2.310426352964 112.12896120 0.00000000 H 3 2 1 2.110924213208 112.27493987 60.66894282 H 3 2 1 2.107075664488 113.17079920 301.26945286 H 3 2 1 2.106641661315 112.85307004 179.52778479 H 2 1 3 2.108531494635 106.88519695 124.58376541 C 2 1 3 3.503380915766 106.63347184 239.19663025 C 8 2 1 2.645481121156 121.28293329 124.66862311 H 9 8 2 2.045908986858 120.83254292 0.33516754 C 9 8 2 2.634784831935 120.29555227 180.22060655 H 11 9 8 2.046503470769 119.85297618 180.12404527 C 11 9 8 2.632132789864 120.03363565 0.19755971 H 13 11 9 2.046457482487 119.90159837 179.83516118 C 13 11 9 2.634716922206 119.93734775 359.86928194 H 15 13 11 2.045810657709 119.88824803 179.86992842 H 8 2 1 4.063686574061 93.42847623 304.91568318 C 17 8 2 2.045703763941 34.22003191 179.93079263 ************************************************************ * 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 ... 9.037e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19532 ( 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 ... 19532 Total number of batches ... 314 Average number of points per batch ... 62 Average number of grid points per atom ... 1085 Average number of shells per batch ... 86.29 (67.42%) Average number of basis functions per batch ... 209.61 (68.06%) Average number of large shells per batch ... 67.88 (78.66%) Average number of large basis fcns per batch ... 159.98 (76.32%) Maximum spatial batch extension ... 18.09, 13.63, 14.46 au Average spatial batch extension ... 0.40, 0.36, 0.38 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7263 ( 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 ... 7263 Total number of batches ... 123 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 88.18 (68.89%) Average number of basis functions per batch ... 215.82 (70.07%) Average number of large shells per batch ... 70.24 (79.65%) Average number of large basis fcns per batch ... 166.71 (77.24%) Maximum spatial batch extension ... 10.46, 13.93, 14.42 au Average spatial batch extension ... 0.45, 0.52, 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9254 ( 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 ... 9254 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 87.40 (68.28%) Average number of basis functions per batch ... 213.40 (69.29%) Average number of large shells per batch ... 68.45 (78.32%) Average number of large basis fcns per batch ... 162.05 (75.94%) Maximum spatial batch extension ... 11.31, 14.93, 15.45 au Average spatial batch extension ... 0.37, 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) 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17033 ( 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 ... 17033 Total number of batches ... 274 Average number of points per batch ... 62 Average number of grid points per atom ... 946 Average number of shells per batch ... 86.69 (67.73%) Average number of basis functions per batch ... 211.08 (68.53%) Average number of large shells per batch ... 68.03 (78.47%) Average number of large basis fcns per batch ... 159.81 (75.71%) Maximum spatial batch extension ... 17.38, 12.98, 13.78 au Average spatial batch extension ... 0.39, 0.35, 0.36 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 = 0.288 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 568 GEPOL Volume ... 1021.6981 GEPOL Surface-area ... 575.2870 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 -310.1429703440 0.000000000000 0.01514415 0.00030518 0.0439102 0.041922814 1 -310.1479748995 -0.005004555541 0.00948153 0.00018247 0.0395651 0.037117099 2 -310.1544091801 -0.006434280607 0.02089794 0.00037455 0.0315305 0.030265947 3 -310.1623457893 -0.007936609222 0.03354132 0.00051866 0.0189596 0.018330619 4 -310.1670101151 -0.004664325721 0.01074914 0.00010792 0.0019019 0.000870843 5 -310.1670212561 -0.000011141037 0.00284331 0.00004351 0.0017812 0.000484250 6 -310.1670222668 -0.000001010742 0.00308842 0.00003420 0.0004536 0.000183565 7 -310.1670226919 -0.000000425110 0.00065591 0.00001265 0.0004865 0.000141023 8 -310.1670227864 -0.000000094421 0.00087501 0.00001021 0.0003362 0.000093121 *** 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 -310.16702287 -0.0000000835 0.000123 0.000123 0.000796 0.000009 *** Restarting incremental Fock matrix formation *** 10 -310.16702384 -0.0000009664 0.000146 0.000017 0.000139 0.000002 11 -310.16702384 -0.0000000014 0.000041 0.000013 0.000292 0.000003 12 -310.16702384 -0.0000000050 0.000020 0.000006 0.000204 0.000002 13 -310.16702385 -0.0000000100 0.000019 0.000006 0.000019 0.000000 14 -310.16702386 -0.0000000025 0.000005 0.000002 0.000017 0.000000 15 -310.16702384 0.0000000125 0.000004 0.000001 0.000011 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 76027 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 76027 Total number of batches ... 1196 Average number of points per batch ... 63 Average number of grid points per atom ... 4224 Average number of shells per batch ... 82.23 (64.24%) Average number of basis functions per batch ... 198.46 (64.43%) Average number of large shells per batch ... 63.52 (77.24%) Average number of large basis fcns per batch ... 148.34 (74.75%) Maximum spatial batch extension ... 19.46, 15.50, 26.36 au Average spatial batch extension ... 0.23, 0.24, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000314935 Integrated number of electrons ... 58.000024141 Previous integrated no of electrons ... 57.994801033 Old exchange energy = -5.229367743 Eh New exchange energy = -5.229366809 Eh Exchange energy change after final integration = 0.000000934 Eh Total energy after final integration = -310.167337851 Eh Final COS-X integration done in = 3.188 sec Total Energy : -310.16733785 Eh -8440.08235 eV Last Energy change ... -7.4527e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 39 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.167337851145 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : 0.009984447 -0.010987303 0.007449567 2 C : 0.303312961 0.116180905 0.120001709 3 C : -0.267176824 -0.146664863 -0.133280527 4 H : 0.004907779 -0.007271460 -0.003183920 5 H : -0.006856029 -0.001939845 0.008663407 6 H : -0.004038111 0.006801438 -0.007858936 7 H : 0.011922488 -0.001692910 -0.010267120 8 C : -0.037959974 0.031641503 0.012867523 9 C : 0.001710725 0.010778729 0.006448261 10 H : -0.002049349 0.000443711 -0.000031733 11 C : 0.002091384 0.008184622 0.004662261 12 H : -0.000240937 -0.000555831 -0.000310334 13 C : -0.005804306 0.003747376 0.001326723 14 H : 0.000714424 -0.000102876 -0.000036639 15 C : -0.008302446 -0.003157382 -0.002752261 16 H : 0.000749141 0.000824182 0.000628388 17 H : 0.000345546 0.001154546 0.000727142 18 C : -0.003653386 -0.007166583 -0.004845765 Difference to translation invariance: : -0.0003424668 0.0002179582 0.0002077449 Norm of the cartesian gradient ... 0.4842655694 RMS gradient ... 0.0659001969 MAX gradient ... 0.3033129609 ------- TIMINGS ------- Total SCF gradient time ... 6.526 sec One electron gradient .... 0.071 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 1.9%) RI-J Coulomb gradient .... 0.577 sec ( 8.8%) COSX gradient .... 3.238 sec ( 49.6%) XC gradient .... 1.788 sec ( 27.4%) CPCM gradient .... 0.361 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.011 sec ( 0.2%) Potential .... 0.350 sec ( 5.4%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.167337851 Eh Current gradient norm .... 0.484265569 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 .... 0.909588173 Lowest eigenvalues of augmented Hessian: -0.097808201 0.002066023 0.015248219 0.024089105 0.024525218 Length of the computed step .... 0.456812181 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.097808 iter: 1 x= -0.164976 g= 1.766868 f(x)= 0.118677 iter: 2 x= -0.217776 g= 0.761320 f(x)= 0.040197 iter: 3 x= -0.237499 g= 0.456432 f(x)= 0.009002 iter: 4 x= -0.239362 g= 0.386237 f(x)= 0.000719 iter: 5 x= -0.239376 g= 0.380414 f(x)= 0.000005 iter: 6 x= -0.239376 g= 0.380370 f(x)= 0.000000 iter: 7 x= -0.239376 g= 0.380370 f(x)= -0.000000 The output lambda is .... -0.239376 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0321633760 Transforming coordinates: Iter 0: RMS(Cart)= 0.0705864651 RMS(Int)= 0.0321924133 Iter 1: RMS(Cart)= 0.0011481903 RMS(Int)= 0.0005260900 Iter 2: RMS(Cart)= 0.0000688930 RMS(Int)= 0.0000315841 Iter 3: RMS(Cart)= 0.0000028496 RMS(Int)= 0.0000013411 Iter 4: RMS(Cart)= 0.0000001568 RMS(Int)= 0.0000000553 Iter 5: RMS(Cart)= 0.0000000050 RMS(Int)= 0.0000000025 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1699952754 0.0000050000 NO RMS gradient 0.0375102576 0.0001000000 NO MAX gradient 0.3395245760 0.0003000000 NO RMS step 0.0321633760 0.0020000000 NO MAX step 0.2321727599 0.0040000000 NO ........................................................ Max(Bonds) 0.1229 Max(Angles) 1.36 Max(Dihed) 0.67 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,H 0) 1.1166 0.011128 -0.0136 1.1030 2. B(C 2,C 1) 1.2226 -0.339525 0.0918 1.3144 3. B(H 3,C 2) 1.1171 0.008474 -0.0108 1.1063 4. B(H 4,C 2) 1.1150 0.008799 -0.0113 1.1037 5. B(H 5,C 2) 1.1148 0.008397 -0.0110 1.1037 6. B(H 6,C 1) 1.1158 0.011199 -0.0135 1.1023 7. B(C 7,C 1) 1.8539 0.071044 -0.1229 1.7310 8. B(C 8,C 7) 1.3999 0.017568 -0.0121 1.3878 9. B(H 9,C 8) 1.0826 -0.001640 0.0010 1.0837 10. B(C 10,C 8) 1.3943 0.005586 -0.0037 1.3906 11. B(H 11,C 10) 1.0830 -0.000654 0.0006 1.0835 12. B(C 12,C 10) 1.3929 0.006513 -0.0044 1.3885 13. B(H 13,C 12) 1.0829 -0.000673 0.0006 1.0835 14. B(C 14,C 12) 1.3942 0.007682 -0.0050 1.3892 15. B(H 15,C 14) 1.0826 -0.001156 0.0010 1.0836 16. B(C 17,H 16) 1.0825 -0.001380 0.0012 1.0837 17. B(C 17,C 14) 1.3963 0.008605 -0.0060 1.3903 18. B(C 17,C 7) 1.3951 0.010685 -0.0075 1.3876 19. A(H 6,C 1,C 7) 107.38 0.011509 -1.11 106.27 20. A(H 0,C 1,C 7) 106.63 0.011442 -1.09 105.54 21. A(H 0,C 1,C 2) 112.13 -0.005604 0.49 112.62 22. A(H 0,C 1,H 6) 106.89 0.001256 -0.10 106.79 23. A(C 2,C 1,H 6) 113.19 -0.003819 0.29 113.47 24. A(C 2,C 1,C 7) 110.29 -0.012788 1.36 111.65 25. A(C 1,C 2,H 4) 113.17 -0.006975 0.40 113.57 26. A(H 4,C 2,H 5) 107.03 0.007891 -0.48 106.55 27. A(H 3,C 2,H 5) 105.33 0.005694 -0.29 105.04 28. A(C 1,C 2,H 3) 112.27 -0.002293 0.04 112.32 29. A(C 1,C 2,H 5) 112.85 -0.007822 0.49 113.34 30. A(H 3,C 2,H 4) 105.57 0.005515 -0.26 105.31 31. A(C 1,C 7,C 8) 121.28 0.005289 -0.37 120.92 32. A(C 8,C 7,C 17) 119.42 -0.004856 0.45 119.86 33. A(C 1,C 7,C 17) 119.30 -0.000434 -0.08 119.22 34. A(C 7,C 8,C 10) 120.30 0.002388 -0.25 120.05 35. A(C 7,C 8,H 9) 120.83 0.000079 -0.00 120.83 36. A(H 9,C 8,C 10) 118.87 -0.002467 0.25 119.12 37. A(H 11,C 10,C 12) 120.11 0.000115 -0.02 120.10 38. A(C 8,C 10,C 12) 120.03 -0.000536 0.07 120.10 39. A(C 8,C 10,H 11) 119.85 0.000420 -0.05 119.80 40. A(H 13,C 12,C 14) 120.16 -0.000251 0.01 120.17 41. A(C 10,C 12,C 14) 119.94 0.001198 -0.09 119.84 42. A(C 10,C 12,H 13) 119.90 -0.000947 0.08 119.99 43. A(H 15,C 14,C 17) 120.06 0.000168 -0.04 120.02 44. A(C 12,C 14,C 17) 120.05 0.000875 -0.06 119.99 45. A(C 12,C 14,H 15) 119.89 -0.001043 0.10 119.99 46. A(C 14,C 17,H 16) 119.82 -0.000199 0.03 119.85 47. A(C 7,C 17,H 16) 119.91 -0.000731 0.09 119.99 48. A(C 7,C 17,C 14) 120.27 0.000930 -0.11 120.15 49. D(H 4,C 2,C 1,H 0) -58.73 -0.003114 0.23 -58.50 50. D(H 4,C 2,C 1,H 6) -179.75 0.002206 -0.20 -179.95 51. D(H 3,C 2,C 1,H 6) -60.35 0.002756 -0.23 -60.58 52. D(H 3,C 2,C 1,H 0) 60.67 -0.002564 0.20 60.87 53. D(H 4,C 2,C 1,C 7) 59.94 -0.000851 0.07 60.00 54. D(H 3,C 2,C 1,C 7) 179.34 -0.000300 0.04 179.37 55. D(H 5,C 2,C 1,H 6) 58.51 0.003013 -0.23 58.28 56. D(H 5,C 2,C 1,C 7) -61.80 -0.000044 0.03 -61.77 57. D(H 5,C 2,C 1,H 0) 179.53 -0.002307 0.20 179.73 58. D(C 17,C 7,C 1,C 2) -177.03 0.000645 -0.07 -177.09 59. D(C 17,C 7,C 1,H 0) -55.05 -0.006498 0.65 -54.40 60. D(C 8,C 7,C 1,H 6) -121.05 0.005770 -0.55 -121.60 61. D(C 8,C 7,C 1,C 2) 2.69 0.000605 -0.05 2.64 62. D(C 17,C 7,C 1,H 6) 59.23 0.005811 -0.56 58.66 63. D(C 8,C 7,C 1,H 0) 124.67 -0.006538 0.67 125.34 64. D(C 10,C 8,C 7,C 1) -179.78 -0.000003 -0.01 -179.79 65. D(H 9,C 8,C 7,C 17) -179.95 0.000013 -0.00 -179.95 66. D(H 9,C 8,C 7,C 1) 0.34 0.000041 -0.02 0.32 67. D(C 10,C 8,C 7,C 17) -0.06 -0.000032 0.00 -0.06 68. D(C 12,C 10,C 8,H 9) -179.91 0.000028 -0.01 -179.92 69. D(C 12,C 10,C 8,C 7) 0.20 0.000069 -0.01 0.18 70. D(H 11,C 10,C 8,H 9) 0.01 -0.000010 -0.00 0.01 71. D(H 11,C 10,C 8,C 7) -179.88 0.000030 -0.00 -179.88 72. D(C 14,C 12,C 10,H 11) 179.94 0.000012 -0.00 179.94 73. D(C 14,C 12,C 10,C 8) -0.13 -0.000027 0.01 -0.12 74. D(H 13,C 12,C 10,H 11) -0.09 0.000018 -0.00 -0.10 75. D(H 13,C 12,C 10,C 8) 179.84 -0.000020 0.00 179.84 76. D(C 17,C 14,C 12,H 13) 179.96 -0.000060 0.01 179.97 77. D(C 17,C 14,C 12,C 10) -0.07 -0.000053 0.01 -0.06 78. D(H 15,C 14,C 12,H 13) -0.10 -0.000049 0.01 -0.09 79. D(H 15,C 14,C 12,C 10) 179.87 -0.000042 0.01 179.88 80. D(H 16,C 17,C 14,C 12) 179.87 -0.000004 0.00 179.87 81. D(C 7,C 17,C 14,H 15) -179.73 0.000084 -0.02 -179.75 82. D(C 7,C 17,C 14,C 12) 0.21 0.000094 -0.02 0.19 83. D(H 16,C 17,C 7,C 8) -179.80 0.000048 -0.01 -179.81 84. D(H 16,C 17,C 7,C 1) -0.08 0.000037 0.00 -0.08 85. D(C 14,C 17,C 7,C 8) -0.14 -0.000049 0.01 -0.13 86. D(H 16,C 17,C 14,H 15) -0.07 -0.000015 0.00 -0.07 87. D(C 14,C 17,C 7,C 1) 179.58 -0.000059 0.03 179.61 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.351191 -0.784545 -0.193641 C -0.135331 0.212945 -0.612054 C 0.945350 0.754695 -0.096080 H 1.851059 0.148815 -0.286894 H 0.899400 0.872791 1.000346 H 1.175123 1.751632 -0.510273 H -0.087591 0.094665 -1.706939 C -1.543987 1.165614 -0.288574 C -1.447988 2.373150 0.388691 H -0.487784 2.746763 0.724446 C -2.591935 3.121853 0.642708 H -2.512224 4.065033 1.170084 C -3.832827 2.661553 0.222966 H -4.723327 3.245173 0.424147 C -3.928780 1.452194 -0.453845 H -4.896196 1.089765 -0.780763 H -2.861453 -0.237462 -1.236822 C -2.783717 0.706657 -0.710451 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.663655 -1.482575 -0.365929 1 C 6.0000 0 12.011 -0.255738 0.402408 -1.156615 2 C 6.0000 0 12.011 1.786453 1.426166 -0.181565 3 H 1.0000 0 1.008 3.497994 0.281219 -0.542152 4 H 1.0000 0 1.008 1.699619 1.649337 1.890381 5 H 1.0000 0 1.008 2.220660 3.310106 -0.964276 6 H 1.0000 0 1.008 -0.165523 0.178891 -3.225647 7 C 6.0000 0 12.011 -2.917712 2.202692 -0.545325 8 C 6.0000 0 12.011 -2.736301 4.484604 0.734520 9 H 1.0000 0 1.008 -0.921779 5.190629 1.369004 10 C 6.0000 0 12.011 -4.898048 5.899447 1.214541 11 H 1.0000 0 1.008 -4.747416 7.681799 2.211138 12 C 6.0000 0 12.011 -7.242993 5.029606 0.421345 13 H 1.0000 0 1.008 -8.925795 6.132487 0.801522 14 C 6.0000 0 12.011 -7.424317 2.744249 -0.857644 15 H 1.0000 0 1.008 -9.252470 2.059357 -1.475429 16 H 1.0000 0 1.008 -5.407362 -0.448739 -2.337255 17 C 6.0000 0 12.011 -5.260462 1.335387 -1.342558 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.103019074562 0.00000000 0.00000000 C 2 1 0 1.314379492345 112.62695484 0.00000000 H 3 2 1 1.106258648937 112.31471514 60.86709146 H 3 2 1 1.103725308164 113.56796522 301.49908170 H 3 2 1 1.103737121213 113.33695227 179.72246923 H 2 1 3 1.102289403373 106.75165321 125.19573200 C 2 1 3 1.731048799654 105.51858718 237.96096167 C 8 2 1 1.387820625910 120.91421315 125.31040372 H 9 8 2 1.083655082436 120.82894691 0.31897912 C 9 8 2 1.390573634571 120.04700976 180.20830452 H 11 9 8 1.083544334996 119.80543391 180.12047167 C 11 9 8 1.388478074375 120.09856698 0.18438293 H 13 11 9 1.083547906626 119.98633023 179.83996541 C 13 11 9 1.389183426523 119.84218147 359.87596831 H 15 13 11 1.083570676578 119.98927694 179.87883514 H 8 2 1 2.145580647145 93.27913260 305.54240153 C 17 8 2 1.083729513126 34.06542379 179.93417189 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.084403971414 0.00000000 0.00000000 C 2 1 0 2.483817276574 112.62695484 0.00000000 H 3 2 1 2.090525879773 112.31471514 60.86709146 H 3 2 1 2.085738559507 113.56796522 301.49908170 H 3 2 1 2.085760882935 113.33695227 179.72246923 H 2 1 3 2.083025092699 106.75165321 125.19573200 C 2 1 3 3.271208155799 105.51858718 237.96096167 C 8 2 1 2.622600905977 120.91421315 125.31040372 H 9 8 2 2.047811329436 120.82894691 0.31897912 C 9 8 2 2.627803338390 120.04700976 180.20830452 H 11 9 8 2.047602047104 119.80543391 180.12047167 C 11 9 8 2.623843303523 120.09856698 0.18438293 H 13 11 9 2.047608796506 119.98633023 179.83996541 C 13 11 9 2.625176225912 119.84218147 359.87596831 H 15 13 11 2.047651825480 119.98927694 179.87883514 H 8 2 1 4.054559821345 93.27913260 305.54240153 C 17 8 2 2.047951983056 34.06542379 179.93417189 ************************************************************ * 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 ... 8.485e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19510 ( 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 ... 19510 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 88.34 (69.02%) Average number of basis functions per batch ... 215.66 (70.02%) Average number of large shells per batch ... 70.07 (79.32%) Average number of large basis fcns per batch ... 166.85 (77.37%) Maximum spatial batch extension ... 18.07, 14.18, 14.53 au Average spatial batch extension ... 0.37, 0.34, 0.35 au Time for grid setup = 0.077 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7251 ( 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 ... 7251 Total number of batches ... 122 Average number of points per batch ... 59 Average number of grid points per atom ... 403 Average number of shells per batch ... 89.35 (69.81%) Average number of basis functions per batch ... 218.76 (71.03%) Average number of large shells per batch ... 71.00 (79.46%) Average number of large basis fcns per batch ... 169.94 (77.68%) Maximum spatial batch extension ... 10.48, 14.04, 14.42 au Average spatial batch extension ... 0.45, 0.50, 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9241 ( 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 ... 9241 Total number of batches ... 153 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 88.86 (69.42%) Average number of basis functions per batch ... 217.05 (70.47%) Average number of large shells per batch ... 70.00 (78.78%) Average number of large basis fcns per batch ... 166.86 (76.88%) Maximum spatial batch extension ... 11.31, 14.91, 14.40 au Average spatial batch extension ... 0.38, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17004 ( 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 ... 17004 Total number of batches ... 274 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 88.36 (69.03%) Average number of basis functions per batch ... 215.58 (69.99%) Average number of large shells per batch ... 69.94 (79.16%) Average number of large basis fcns per batch ... 166.17 (77.08%) Maximum spatial batch extension ... 17.36, 13.95, 13.82 au Average spatial batch extension ... 0.41, 0.36, 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 = 0.287 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 562 GEPOL Volume ... 1013.2571 GEPOL Surface-area ... 570.5127 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 -310.2213458754 0.000000000000 0.00641031 0.00011360 0.0180309 0.017106942 1 -310.2227719218 -0.001426046394 0.00396309 0.00007541 0.0161377 0.015295990 2 -310.2247945579 -0.002022636055 0.00689816 0.00011818 0.0131030 0.012386713 3 -310.2272133188 -0.002418760947 0.01367071 0.00019818 0.0081431 0.007539208 *** 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 -310.22862599 -0.0014126737 0.000317 0.000317 0.000985 0.000017 *** Restarting incremental Fock matrix formation *** 5 -310.22862819 -0.0000022004 0.000122 0.000197 0.001534 0.000029 6 -310.22862822 -0.0000000237 0.000155 0.000155 0.000532 0.000009 7 -310.22862837 -0.0000001509 0.000066 0.000047 0.000206 0.000004 8 -310.22862836 0.0000000053 0.000035 0.000029 0.000097 0.000002 9 -310.22862838 -0.0000000172 0.000006 0.000011 0.000076 0.000002 10 -310.22862838 -0.0000000016 0.000017 0.000006 0.000034 0.000001 11 -310.22862838 -0.0000000034 0.000003 0.000002 0.000011 0.000000 ***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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75928 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75928 Total number of batches ... 1195 Average number of points per batch ... 63 Average number of grid points per atom ... 4218 Average number of shells per batch ... 83.23 (65.02%) Average number of basis functions per batch ... 201.87 (65.54%) Average number of large shells per batch ... 64.74 (77.79%) Average number of large basis fcns per batch ... 152.54 (75.56%) Maximum spatial batch extension ... 19.61, 17.52, 27.42 au Average spatial batch extension ... 0.24, 0.25, 0.26 au Final grid set up in 0.5 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000318263 Integrated number of electrons ... 58.000047176 Previous integrated no of electrons ... 57.995058914 Old exchange energy = -5.231907149 Eh New exchange energy = -5.231907525 Eh Exchange energy change after final integration = -0.000000376 Eh Total energy after final integration = -310.228947028 Eh Final COS-X integration done in = 3.219 sec Total Energy : -310.22894703 Eh -8441.75882 eV Last Energy change ... -4.8493e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -310.228947028124 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : 0.003883474 -0.004666248 0.003456775 2 C : 0.183978655 0.037570449 0.052163609 3 C : -0.147004285 -0.069144808 -0.065812931 4 H : 0.003270287 -0.003379402 -0.001244236 5 H : -0.002110157 -0.000567040 0.004446625 6 H : -0.000748313 0.003490530 -0.003567677 7 H : 0.004616935 -0.000758338 -0.004418008 8 C : -0.044895125 0.034379903 0.013271297 9 C : 0.001855181 0.002113311 0.001710039 10 H : -0.000370467 0.000585665 0.000260401 11 C : 0.001519436 0.003376769 0.002000041 12 H : -0.000000609 -0.000332283 -0.000164469 13 C : -0.002467852 0.000433169 -0.000027985 14 H : 0.000367464 0.000006569 -0.000024412 15 C : -0.003513380 -0.000501300 -0.000620797 16 H : 0.000296887 0.000445417 0.000355813 17 H : 0.000009038 0.000591161 0.000324869 18 C : 0.000864452 -0.003322064 -0.002079081 Difference to translation invariance: : -0.0004483791 0.0003214606 0.0000298727 Norm of the cartesian gradient ... 0.2688986879 RMS gradient ... 0.0365924766 MAX gradient ... 0.1839786551 ------- TIMINGS ------- Total SCF gradient time ... 6.591 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 1.9%) RI-J Coulomb gradient .... 0.579 sec ( 8.8%) COSX gradient .... 3.245 sec ( 49.2%) XC gradient .... 1.846 sec ( 28.0%) CPCM gradient .... 0.359 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.349 sec ( 5.3%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.228947028 Eh Current gradient norm .... 0.268898688 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 .... 0.891828701 Lowest eigenvalues of augmented Hessian: -0.063397928 0.002066526 0.015248799 0.024089260 0.024525273 Length of the computed step .... 0.507242323 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.063398 iter: 1 x= -0.119414 g= 2.986541 f(x)= 0.167295 iter: 2 x= -0.167855 g= 1.222823 f(x)= 0.059234 iter: 3 x= -0.189983 g= 0.677259 f(x)= 0.014986 iter: 4 x= -0.193021 g= 0.537195 f(x)= 0.001632 iter: 5 x= -0.193068 g= 0.521178 f(x)= 0.000025 iter: 6 x= -0.193068 g= 0.520935 f(x)= 0.000000 iter: 7 x= -0.193068 g= 0.520935 f(x)= 0.000000 The output lambda is .... -0.193068 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0321633760 Transforming coordinates: Iter 0: RMS(Cart)= 0.0644108500 RMS(Int)= 0.0322193660 Iter 1: RMS(Cart)= 0.0015263395 RMS(Int)= 0.0007404220 Iter 2: RMS(Cart)= 0.0001008916 RMS(Int)= 0.0000457821 Iter 3: RMS(Cart)= 0.0000019125 RMS(Int)= 0.0000016188 Iter 4: RMS(Cart)= 0.0000001558 RMS(Int)= 0.0000000702 Iter 5: RMS(Cart)= 0.0000000112 RMS(Int)= 0.0000000037 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0616091770 0.0000050000 NO RMS gradient 0.0200323895 0.0001000000 NO MAX gradient 0.1751894072 0.0003000000 NO RMS step 0.0321633760 0.0020000000 NO MAX step 0.2490458474 0.0040000000 NO ........................................................ Max(Bonds) 0.1318 Max(Angles) 2.02 Max(Dihed) 0.40 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,H 0) 1.1030 0.004790 -0.0068 1.0962 2. B(C 2,C 1) 1.3144 -0.175189 0.0833 1.3976 3. B(H 3,C 2) 1.1063 0.004779 -0.0076 1.0986 4. B(H 4,C 2) 1.1037 0.004427 -0.0070 1.0968 5. B(H 5,C 2) 1.1037 0.004320 -0.0070 1.0968 6. B(H 6,C 1) 1.1023 0.004677 -0.0065 1.0958 7. B(C 7,C 1) 1.7310 0.060984 -0.1318 1.5993 8. B(C 8,C 7) 1.3878 0.004771 -0.0036 1.3842 9. B(H 9,C 8) 1.0837 -0.000025 -0.0007 1.0829 10. B(C 10,C 8) 1.3906 0.001414 -0.0010 1.3895 11. B(H 11,C 10) 1.0835 -0.000377 0.0005 1.0840 12. B(C 12,C 10) 1.3885 0.003009 -0.0031 1.3854 13. B(H 13,C 12) 1.0835 -0.000332 0.0004 1.0839 14. B(C 14,C 12) 1.3892 0.002459 -0.0021 1.3870 15. B(H 15,C 14) 1.0836 -0.000543 0.0006 1.0842 16. B(C 17,H 16) 1.0837 -0.000666 0.0007 1.0845 17. B(C 17,C 14) 1.3903 0.003661 -0.0036 1.3866 18. B(C 17,C 7) 1.3876 0.002238 -0.0015 1.3861 19. A(H 6,C 1,C 7) 106.25 0.007453 -1.03 105.23 20. A(H 0,C 1,C 7) 105.52 0.007116 -0.95 104.57 21. A(H 0,C 1,C 2) 112.63 -0.000694 -0.12 112.51 22. A(H 0,C 1,H 6) 106.75 -0.000256 0.21 106.96 23. A(C 2,C 1,H 6) 113.49 0.000451 -0.30 113.19 24. A(C 2,C 1,C 7) 111.65 -0.012742 2.02 113.67 25. A(C 1,C 2,H 4) 113.57 -0.002069 0.00 113.57 26. A(H 4,C 2,H 5) 106.55 0.002773 -0.10 106.45 27. A(H 3,C 2,H 5) 105.04 0.001649 0.03 105.07 28. A(C 1,C 2,H 3) 112.31 -0.000521 -0.11 112.21 29. A(C 1,C 2,H 5) 113.34 -0.002688 0.09 113.43 30. A(H 3,C 2,H 4) 105.31 0.001521 0.05 105.36 31. A(C 1,C 7,C 8) 120.91 -0.001137 0.50 121.42 32. A(C 8,C 7,C 17) 119.86 0.000084 -0.13 119.73 33. A(C 1,C 7,C 17) 119.22 0.001053 -0.37 118.85 34. A(C 7,C 8,C 10) 120.05 0.000360 0.01 120.05 35. A(C 7,C 8,H 9) 120.83 0.000539 -0.10 120.73 36. A(H 9,C 8,C 10) 119.12 -0.000899 0.10 119.22 37. A(H 11,C 10,C 12) 120.10 0.000373 -0.07 120.03 38. A(C 8,C 10,C 12) 120.10 -0.000598 0.09 120.19 39. A(C 8,C 10,H 11) 119.81 0.000224 -0.03 119.78 40. A(H 13,C 12,C 14) 120.17 -0.000124 0.02 120.19 41. A(C 10,C 12,C 14) 119.84 0.000702 -0.11 119.73 42. A(C 10,C 12,H 13) 119.99 -0.000578 0.09 120.08 43. A(H 15,C 14,C 17) 120.02 0.000325 -0.06 119.96 44. A(C 12,C 14,C 17) 119.99 0.000097 0.01 120.00 45. A(C 12,C 14,H 15) 119.99 -0.000422 0.06 120.05 46. A(C 14,C 17,H 16) 119.85 0.000296 -0.06 119.79 47. A(C 7,C 17,H 16) 119.99 0.000349 -0.08 119.91 48. A(C 7,C 17,C 14) 120.16 -0.000645 0.14 120.30 49. D(H 4,C 2,C 1,H 0) -58.50 -0.000289 -0.02 -58.52 50. D(H 4,C 2,C 1,H 6) -179.94 0.000240 -0.02 -179.96 51. D(H 3,C 2,C 1,H 6) -60.57 0.000363 -0.01 -60.59 52. D(H 3,C 2,C 1,H 0) 60.87 -0.000166 -0.02 60.84 53. D(H 4,C 2,C 1,C 7) 60.01 -0.000454 0.06 60.06 54. D(H 3,C 2,C 1,C 7) 179.37 -0.000332 0.06 179.43 55. D(H 5,C 2,C 1,H 6) 58.28 0.000231 0.02 58.31 56. D(H 5,C 2,C 1,C 7) -61.77 -0.000464 0.09 -61.68 57. D(H 5,C 2,C 1,H 0) 179.72 -0.000298 0.02 179.74 58. D(C 17,C 7,C 1,C 2) -177.09 0.000427 -0.06 -177.16 59. D(C 17,C 7,C 1,H 0) -54.42 -0.003246 0.37 -54.06 60. D(C 8,C 7,C 1,H 6) -121.58 0.002665 -0.24 -121.82 61. D(C 8,C 7,C 1,C 2) 2.64 0.000349 -0.03 2.61 62. D(C 17,C 7,C 1,H 6) 58.69 0.002743 -0.28 58.41 63. D(C 8,C 7,C 1,H 0) 125.31 -0.003324 0.40 125.71 64. D(C 10,C 8,C 7,C 1) -179.79 0.000058 -0.03 -179.82 65. D(H 9,C 8,C 7,C 17) -179.95 -0.000000 0.00 -179.94 66. D(H 9,C 8,C 7,C 1) 0.32 0.000075 -0.03 0.29 67. D(C 10,C 8,C 7,C 17) -0.06 -0.000018 0.00 -0.06 68. D(C 12,C 10,C 8,H 9) -179.92 0.000040 -0.01 -179.94 69. D(C 12,C 10,C 8,C 7) 0.18 0.000055 -0.01 0.17 70. D(H 11,C 10,C 8,H 9) 0.01 0.000005 -0.00 0.01 71. D(H 11,C 10,C 8,C 7) -179.88 0.000020 -0.00 -179.88 72. D(C 14,C 12,C 10,H 11) 179.94 0.000012 -0.00 179.94 73. D(C 14,C 12,C 10,C 8) -0.12 -0.000023 0.01 -0.12 74. D(H 13,C 12,C 10,H 11) -0.10 0.000022 -0.01 -0.10 75. D(H 13,C 12,C 10,C 8) 179.84 -0.000014 0.00 179.84 76. D(C 17,C 14,C 12,H 13) 179.97 -0.000057 0.02 179.99 77. D(C 17,C 14,C 12,C 10) -0.06 -0.000047 0.01 -0.05 78. D(H 15,C 14,C 12,H 13) -0.09 -0.000048 0.01 -0.07 79. D(H 15,C 14,C 12,C 10) 179.88 -0.000039 0.01 179.89 80. D(H 16,C 17,C 14,C 12) 179.87 -0.000011 0.00 179.88 81. D(C 7,C 17,C 14,H 15) -179.75 0.000077 -0.02 -179.77 82. D(C 7,C 17,C 14,C 12) 0.19 0.000085 -0.02 0.16 83. D(H 16,C 17,C 7,C 8) -179.81 0.000044 -0.01 -179.82 84. D(H 16,C 17,C 7,C 1) -0.08 -0.000036 0.02 -0.05 85. D(C 14,C 17,C 7,C 8) -0.13 -0.000053 0.02 -0.11 86. D(H 16,C 17,C 14,H 15) -0.07 -0.000020 0.01 -0.06 87. D(C 14,C 17,C 7,C 1) 179.61 -0.000133 0.05 179.66 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.466289 -0.729458 -0.185878 C -0.227052 0.256412 -0.601185 C 0.954741 0.786272 -0.075826 H 1.825754 0.152159 -0.290808 H 0.938552 0.897684 1.015153 H 1.210929 1.771102 -0.484932 H -0.204107 0.146838 -1.691250 C -1.520745 1.145634 -0.295783 C -1.425364 2.350212 0.379369 H -0.465069 2.722312 0.714241 C -2.568589 3.098319 0.632789 H -2.488555 4.041981 1.160219 C -3.807563 2.640719 0.214504 H -4.698453 3.224561 0.415415 C -3.902649 1.433032 -0.461034 H -4.869823 1.069233 -0.789074 H -2.838777 -0.255227 -1.242781 C -2.760341 0.689506 -0.716091 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.881159 -1.378476 -0.351258 1 C 6.0000 0 12.011 -0.429065 0.484548 -1.136076 2 C 6.0000 0 12.011 1.804199 1.485839 -0.143290 3 H 1.0000 0 1.008 3.450175 0.287539 -0.549548 4 H 1.0000 0 1.008 1.773606 1.696377 1.918362 5 H 1.0000 0 1.008 2.288324 3.346897 -0.916388 6 H 1.0000 0 1.008 -0.385706 0.277485 -3.195999 7 C 6.0000 0 12.011 -2.873792 2.164935 -0.558948 8 C 6.0000 0 12.011 -2.693548 4.441257 0.716904 9 H 1.0000 0 1.008 -0.878854 5.144423 1.349720 10 C 6.0000 0 12.011 -4.853929 5.854974 1.195798 11 H 1.0000 0 1.008 -4.702688 7.638236 2.192496 12 C 6.0000 0 12.011 -7.195251 4.990236 0.405354 13 H 1.0000 0 1.008 -8.878789 6.093536 0.785020 14 C 6.0000 0 12.011 -7.374938 2.708037 -0.871228 15 H 1.0000 0 1.008 -9.202631 2.020558 -1.491134 16 H 1.0000 0 1.008 -5.364511 -0.482310 -2.348515 17 C 6.0000 0 12.011 -5.216288 1.302978 -1.353216 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.096199789482 0.00000000 0.00000000 C 2 1 0 1.397636734810 112.52476069 0.00000000 H 3 2 1 1.098626247827 112.21027586 60.83593547 H 3 2 1 1.096772830315 113.57414276 301.46605294 H 3 2 1 1.096762942069 113.43572891 179.73002794 H 2 1 3 1.095797880389 106.94892363 124.92059589 C 2 1 3 1.599259413298 104.54651659 236.17992463 C 8 2 1 1.384172948030 121.41829791 125.69616501 H 9 8 2 1.082941941494 120.72726593 0.28810565 C 9 8 2 1.389549901280 120.05226971 180.17573922 H 11 9 8 1.084013203416 119.77972971 180.11734644 C 11 9 8 1.385430266652 120.19016769 0.17142925 H 13 11 9 1.083937786528 120.07605468 179.84259565 C 13 11 9 1.387047844407 119.73133004 359.88223810 H 15 13 11 1.084151248435 120.04569482 179.88855890 H 15 13 11 2.143168253719 146.04718022 0.04651141 C 17 15 13 1.084470307295 34.15858190 359.81062674 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.071517390184 0.00000000 0.00000000 C 2 1 0 2.641150663499 112.52476069 0.00000000 H 3 2 1 2.076102731930 112.21027586 60.83593547 H 3 2 1 2.072600280421 113.57414276 301.46605294 H 3 2 1 2.072581594344 113.43572891 179.73002794 H 2 1 3 2.070757892067 106.94892363 124.92059589 C 2 1 3 3.022162308229 104.54651659 236.17992463 C 8 2 1 2.615707793759 121.41829791 125.69616501 H 9 8 2 2.046463688360 120.72726593 0.28810565 C 9 8 2 2.625868762837 120.05226971 180.17573922 H 11 9 8 2.048488080010 119.77972971 180.11734644 C 11 9 8 2.618083781617 120.19016769 0.17142925 H 13 11 9 2.048345562747 120.07605468 179.84259565 C 13 11 9 2.621140560576 119.73133004 359.88223810 H 15 13 11 2.048748947291 120.04569482 179.88855890 H 15 13 11 4.050001058443 146.04718022 0.04651141 C 17 15 13 2.049351881156 34.15858190 359.81062674 ************************************************************ * 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 ... 8.171e-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 ------------------- 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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19487 ( 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 ... 19487 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 88.56 (69.19%) Average number of basis functions per batch ... 215.98 (70.12%) Average number of large shells per batch ... 69.85 (78.88%) Average number of large basis fcns per batch ... 166.83 (77.24%) Maximum spatial batch extension ... 18.05, 14.20, 14.58 au Average spatial batch extension ... 0.37, 0.34, 0.36 au Time for grid setup = 0.078 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7243 ( 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 ... 7243 Total number of batches ... 122 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 90.94 (71.05%) Average number of basis functions per batch ... 223.06 (72.42%) Average number of large shells per batch ... 72.65 (79.88%) Average number of large basis fcns per batch ... 175.24 (78.56%) Maximum spatial batch extension ... 10.51, 13.97, 14.42 au Average spatial batch extension ... 0.46, 0.53, 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9228 ( 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 ... 9228 Total number of batches ... 153 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 90.67 (70.83%) Average number of basis functions per batch ... 222.48 (72.23%) Average number of large shells per batch ... 72.19 (79.62%) Average number of large basis fcns per batch ... 174.38 (78.38%) Maximum spatial batch extension ... 9.35, 14.95, 15.40 au Average spatial batch extension ... 0.37, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16989 ( 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 ... 16989 Total number of batches ... 274 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 89.75 (70.12%) Average number of basis functions per batch ... 219.19 (71.17%) Average number of large shells per batch ... 71.75 (79.94%) Average number of large basis fcns per batch ... 171.97 (78.46%) Maximum spatial batch extension ... 15.10, 13.97, 13.87 au Average spatial batch extension ... 0.38, 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 = 0.285 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 556 GEPOL Volume ... 1007.1040 GEPOL Surface-area ... 566.9807 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 -310.2544701046 0.000000000000 0.00598881 0.00011538 0.0157123 0.014957049 1 -310.2557457888 -0.001275684200 0.00292270 0.00005860 0.0139684 0.013356556 2 -310.2575346165 -0.001788827695 0.00484928 0.00009592 0.0114130 0.010854183 3 -310.2596884521 -0.002153835572 0.00770587 0.00014623 0.0072328 0.006624463 4 -310.2609435180 -0.001255065926 0.00077951 0.00001855 0.0003496 0.000320759 *** 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 -310.26094575 -0.0000022335 0.000107 0.000107 0.001469 0.000030 *** Restarting incremental Fock matrix formation *** 6 -310.26094595 -0.0000001947 0.000063 0.000081 0.001045 0.000020 7 -310.26094595 -0.0000000085 0.000041 0.000058 0.000282 0.000006 8 -310.26094600 -0.0000000494 0.000021 0.000019 0.000122 0.000002 9 -310.26094601 -0.0000000021 0.000007 0.000011 0.000061 0.000001 ***Gradient 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75874 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75874 Total number of batches ... 1195 Average number of points per batch ... 63 Average number of grid points per atom ... 4215 Average number of shells per batch ... 84.36 (65.90%) Average number of basis functions per batch ... 205.31 (66.66%) Average number of large shells per batch ... 66.12 (78.38%) Average number of large basis fcns per batch ... 156.87 (76.41%) Maximum spatial batch extension ... 19.58, 16.23, 27.42 au Average spatial batch extension ... 0.23, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000351842 Integrated number of electrons ... 58.000059290 Previous integrated no of electrons ... 57.995149836 Old exchange energy = -5.234478242 Eh New exchange energy = -5.234477745 Eh Exchange energy change after final integration = 0.000000497 Eh Total energy after final integration = -310.261297353 Eh Final COS-X integration done in = 3.220 sec Total Energy : -310.26129735 Eh -8442.63912 eV Last Energy change ... -1.8811e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8858e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.261297352896 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.001874440 0.000393291 0.002207549 2 C : 0.097518582 0.004420574 0.017672836 3 C : -0.074414613 -0.025716396 -0.027401303 4 H : 0.002239503 -0.000474318 0.000210304 5 H : 0.000893378 0.000127433 0.001521509 6 H : 0.001316485 0.001064439 -0.000801889 7 H : -0.001574562 0.001744661 -0.001010333 8 C : -0.032284507 0.022466974 0.008328499 9 C : 0.004327839 -0.002467140 -0.000469894 10 H : 0.000046324 0.000375151 0.000174111 11 C : 0.000401754 0.000905628 0.000528436 12 H : 0.000051428 -0.000136177 -0.000058563 13 C : -0.000432158 -0.001136557 -0.000621690 14 H : 0.000142907 0.000087732 -0.000010771 15 C : -0.001152751 0.001074004 0.000595449 16 H : 0.000058958 0.000192252 0.000174857 17 H : -0.000294370 0.000357095 0.000102002 18 C : 0.004459585 -0.002860636 -0.001276964 Difference to translation invariance: : -0.0005706583 0.0004180099 -0.0001358557 Norm of the cartesian gradient ... 0.1360003458 RMS gradient ... 0.0185073029 MAX gradient ... 0.0975185818 ------- TIMINGS ------- Total SCF gradient time ... 6.607 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 1.9%) RI-J Coulomb gradient .... 0.580 sec ( 8.8%) COSX gradient .... 3.246 sec ( 49.1%) XC gradient .... 1.849 sec ( 28.0%) CPCM gradient .... 0.356 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.346 sec ( 5.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.261297353 Eh Current gradient norm .... 0.136000346 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 .... 0.963178159 Lowest eigenvalues of augmented Hessian: -0.018822491 0.002066827 0.015250018 0.024089676 0.024525275 Length of the computed step .... 0.279142512 The final length of the internal step .... 0.279142512 Converting the step to cartesian space: Initial RMS(Int)= 0.0299272186 Transforming coordinates: Iter 0: RMS(Cart)= 0.0546165134 RMS(Int)= 1.1667418475 Iter 1: RMS(Cart)= 0.0016075567 RMS(Int)= 0.0009390321 Iter 2: RMS(Cart)= 0.0001211100 RMS(Int)= 0.0000568276 Iter 3: RMS(Cart)= 0.0000047414 RMS(Int)= 0.0000028291 Iter 4: RMS(Cart)= 0.0000002359 RMS(Int)= 0.0000001820 Iter 5: RMS(Cart)= 0.0000000213 RMS(Int)= 0.0000000111 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0323503248 0.0000050000 NO RMS gradient 0.0092174691 0.0001000000 NO MAX gradient 0.0785253179 0.0003000000 NO RMS step 0.0299272186 0.0020000000 NO MAX step 0.2342630554 0.0040000000 NO ........................................................ Max(Bonds) 0.1240 Max(Angles) 2.37 Max(Dihed) 0.52 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,H 0) 1.0962 0.000919 -0.0020 1.0942 2. B(C 2,C 1) 1.3976 -0.078525 0.0698 1.4674 3. B(H 3,C 2) 1.0986 0.002048 -0.0058 1.0929 4. B(H 4,C 2) 1.0968 0.001516 -0.0042 1.0926 5. B(H 5,C 2) 1.0968 0.001539 -0.0044 1.0924 6. B(H 6,C 1) 1.0958 0.000789 -0.0015 1.0943 7. B(C 7,C 1) 1.5993 0.031473 -0.1240 1.4753 8. B(C 8,C 7) 1.3842 -0.002146 0.0039 1.3881 9. B(H 9,C 8) 1.0829 0.000249 -0.0011 1.0818 10. B(C 10,C 8) 1.3895 -0.000149 0.0003 1.3899 11. B(H 11,C 10) 1.0840 -0.000154 0.0003 1.0844 12. B(C 12,C 10) 1.3854 0.001164 -0.0024 1.3830 13. B(H 13,C 12) 1.0839 -0.000109 0.0002 1.0842 14. B(C 14,C 12) 1.3870 0.000107 -0.0005 1.3866 15. B(H 15,C 14) 1.0842 -0.000196 0.0004 1.0845 16. B(C 17,H 16) 1.0845 -0.000329 0.0007 1.0851 17. B(C 17,C 14) 1.3866 0.001337 -0.0025 1.3841 18. B(C 17,C 7) 1.3861 -0.002740 0.0046 1.3908 19. A(H 6,C 1,C 7) 105.22 0.002322 -0.46 104.76 20. A(H 0,C 1,C 7) 104.55 0.001847 -0.32 104.23 21. A(H 0,C 1,C 2) 112.52 0.002718 -0.97 111.55 22. A(H 0,C 1,H 6) 106.95 -0.000416 0.50 107.44 23. A(C 2,C 1,H 6) 113.21 0.003374 -1.17 112.04 24. A(C 2,C 1,C 7) 113.67 -0.009609 2.37 116.04 25. A(C 1,C 2,H 4) 113.57 0.000873 -0.48 113.09 26. A(H 4,C 2,H 5) 106.46 -0.000478 0.40 106.85 27. A(H 3,C 2,H 5) 105.08 -0.001107 0.53 105.60 28. A(C 1,C 2,H 3) 112.21 0.001049 -0.46 111.75 29. A(C 1,C 2,H 5) 113.44 0.000514 -0.39 113.04 30. A(H 3,C 2,H 4) 105.37 -0.001160 0.55 105.91 31. A(C 1,C 7,C 8) 121.42 -0.005010 1.63 123.05 32. A(C 8,C 7,C 17) 119.73 0.004173 -1.08 118.65 33. A(C 1,C 7,C 17) 118.85 0.000837 -0.54 118.31 34. A(C 7,C 8,C 10) 120.05 -0.001596 0.47 120.52 35. A(C 7,C 8,H 9) 120.73 0.001119 -0.32 120.41 36. A(H 9,C 8,C 10) 119.22 0.000477 -0.16 119.06 37. A(H 11,C 10,C 12) 120.03 0.000458 -0.11 119.92 38. A(C 8,C 10,C 12) 120.19 -0.000696 0.15 120.34 39. A(C 8,C 10,H 11) 119.78 0.000238 -0.04 119.74 40. A(H 13,C 12,C 14) 120.19 -0.000193 0.08 120.27 41. A(C 10,C 12,C 14) 119.73 0.000697 -0.24 119.49 42. A(C 10,C 12,H 13) 120.08 -0.000505 0.16 120.24 43. A(H 15,C 14,C 17) 119.96 0.000327 -0.08 119.87 44. A(C 12,C 14,C 17) 120.00 -0.000288 0.06 120.06 45. A(C 12,C 14,H 15) 120.05 -0.000039 0.02 120.07 46. A(C 14,C 17,H 16) 119.79 0.000838 -0.23 119.57 47. A(C 7,C 17,H 16) 119.91 0.001452 -0.41 119.50 48. A(C 7,C 17,C 14) 120.30 -0.002291 0.64 120.94 49. D(H 4,C 2,C 1,H 0) -58.53 0.002236 -0.52 -59.05 50. D(H 4,C 2,C 1,H 6) -179.95 -0.001792 0.38 -179.57 51. D(H 3,C 2,C 1,H 6) -60.58 -0.001914 0.41 -60.17 52. D(H 3,C 2,C 1,H 0) 60.84 0.002114 -0.48 60.35 53. D(H 4,C 2,C 1,C 7) 60.06 -0.000220 0.06 60.12 54. D(H 3,C 2,C 1,C 7) 179.43 -0.000342 0.10 179.53 55. D(H 5,C 2,C 1,H 6) 58.31 -0.002233 0.50 58.82 56. D(H 5,C 2,C 1,C 7) -61.67 -0.000661 0.19 -61.49 57. D(H 5,C 2,C 1,H 0) 179.73 0.001795 -0.39 179.34 58. D(C 17,C 7,C 1,C 2) -177.16 0.000295 -0.04 -177.19 59. D(C 17,C 7,C 1,H 0) -54.07 -0.000766 -0.07 -54.14 60. D(C 8,C 7,C 1,H 6) -121.80 0.000331 0.50 -121.31 61. D(C 8,C 7,C 1,C 2) 2.61 0.000197 0.19 2.80 62. D(C 17,C 7,C 1,H 6) 58.43 0.000429 0.27 58.70 63. D(C 8,C 7,C 1,H 0) 125.70 -0.000863 0.16 125.86 64. D(C 10,C 8,C 7,C 1) -179.82 0.000094 -0.20 -180.03 65. D(H 9,C 8,C 7,C 17) -179.94 -0.000001 0.02 -179.93 66. D(H 9,C 8,C 7,C 1) 0.29 0.000105 -0.21 0.07 67. D(C 10,C 8,C 7,C 17) -0.06 -0.000012 0.03 -0.03 68. D(C 12,C 10,C 8,H 9) -179.94 0.000039 -0.06 -180.00 69. D(C 12,C 10,C 8,C 7) 0.17 0.000050 -0.07 0.10 70. D(H 11,C 10,C 8,H 9) 0.01 0.000010 -0.02 -0.02 71. D(H 11,C 10,C 8,C 7) -179.88 0.000020 -0.03 -179.92 72. D(C 14,C 12,C 10,H 11) 179.94 0.000009 -0.02 179.92 73. D(C 14,C 12,C 10,C 8) -0.12 -0.000021 0.02 -0.09 74. D(H 13,C 12,C 10,H 11) -0.10 0.000021 -0.03 -0.14 75. D(H 13,C 12,C 10,C 8) 179.84 -0.000009 0.01 179.85 76. D(C 17,C 14,C 12,H 13) 179.99 -0.000061 0.09 180.08 77. D(C 17,C 14,C 12,C 10) -0.05 -0.000049 0.07 0.02 78. D(H 15,C 14,C 12,H 13) -0.07 -0.000046 0.06 -0.01 79. D(H 15,C 14,C 12,C 10) 179.89 -0.000034 0.05 179.93 80. D(H 16,C 17,C 14,C 12) 179.88 -0.000004 0.00 179.88 81. D(C 7,C 17,C 14,H 15) -179.77 0.000069 -0.09 -179.86 82. D(C 7,C 17,C 14,C 12) 0.16 0.000084 -0.12 0.05 83. D(H 16,C 17,C 7,C 8) -179.82 0.000034 -0.05 -179.87 84. D(H 16,C 17,C 7,C 1) -0.05 -0.000083 0.18 0.13 85. D(C 14,C 17,C 7,C 8) -0.11 -0.000056 0.07 -0.04 86. D(H 16,C 17,C 14,H 15) -0.06 -0.000019 0.03 -0.03 87. D(C 14,C 17,C 7,C 1) 179.66 -0.000173 0.30 179.96 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.556701 -0.678631 -0.171328 C -0.305671 0.302013 -0.586765 C 0.974337 0.796063 -0.066290 H 1.799350 0.124123 -0.315693 H 0.985661 0.893322 1.021880 H 1.254750 1.769773 -0.474318 H -0.295532 0.204303 -1.676605 C -1.488447 1.133843 -0.294207 C -1.413992 2.345395 0.379109 H -0.459594 2.726143 0.717398 C -2.562941 3.087330 0.626403 H -2.489890 4.032796 1.152309 C -3.796854 2.625626 0.205629 H -4.692265 3.204614 0.401597 C -3.879924 1.416277 -0.467573 H -4.842846 1.044886 -0.800751 H -2.808657 -0.266467 -1.239754 C -2.734185 0.679883 -0.713992 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.052012 -1.282428 -0.323762 1 C 6.0000 0 12.011 -0.577634 0.570723 -1.108825 2 C 6.0000 0 12.011 1.841230 1.504341 -0.125270 3 H 1.0000 0 1.008 3.400278 0.234558 -0.596573 4 H 1.0000 0 1.008 1.862630 1.688134 1.931073 5 H 1.0000 0 1.008 2.371134 3.344386 -0.896332 6 H 1.0000 0 1.008 -0.558474 0.386077 -3.168324 7 C 6.0000 0 12.011 -2.812757 2.142652 -0.555970 8 C 6.0000 0 12.011 -2.672058 4.432154 0.716413 9 H 1.0000 0 1.008 -0.868507 5.151664 1.355686 10 C 6.0000 0 12.011 -4.843257 5.834208 1.183730 11 H 1.0000 0 1.008 -4.705210 7.620879 2.177548 12 C 6.0000 0 12.011 -7.175015 4.961715 0.388583 13 H 1.0000 0 1.008 -8.867096 6.055842 0.758907 14 C 6.0000 0 12.011 -7.331993 2.676376 -0.883585 15 H 1.0000 0 1.008 -9.151652 1.974548 -1.513200 16 H 1.0000 0 1.008 -5.307592 -0.503549 -2.342795 17 C 6.0000 0 12.011 -5.166861 1.284792 -1.349249 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094197630582 0.00000000 0.00000000 C 2 1 0 1.467446282327 111.54220328 0.00000000 H 3 2 1 1.092864014977 111.74895892 60.36001768 H 3 2 1 1.092566269161 113.09549485 300.94963955 H 3 2 1 1.092350414674 113.05028177 179.34194356 H 2 1 3 1.094258137740 107.47194527 123.17344177 C 2 1 3 1.475292743401 104.24712574 234.03078586 C 8 2 1 1.388076610987 123.04682484 125.88121174 H 9 8 2 1.081796660380 120.41159555 0.07348690 C 9 8 2 1.389858223261 120.52404148 179.97002682 H 11 9 8 1.084351911436 119.73903882 180.08470768 C 11 9 8 1.383026602425 120.34441132 0.09907684 H 13 11 9 1.084153982749 120.23738982 179.84957720 C 13 11 9 1.386588383309 119.49354933 359.90564763 H 15 13 11 1.084508095538 120.06795080 179.93334748 H 15 13 11 2.139042660536 146.24144440 0.12067980 C 17 15 13 1.085149040997 34.24983367 359.80798929 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067733858185 0.00000000 0.00000000 C 2 1 0 2.773071589838 111.54220328 0.00000000 H 3 2 1 2.065213689924 111.74895892 60.36001768 H 3 2 1 2.064651031874 113.09549485 300.94963955 H 3 2 1 2.064243126010 113.05028177 179.34194356 H 2 1 3 2.067848200144 107.47194527 123.17344177 C 2 1 3 2.787899252390 104.24712574 234.03078586 C 8 2 1 2.623084647667 123.04682484 125.88121174 H 9 8 2 2.044299420709 120.41159555 0.07348690 C 9 8 2 2.626451406941 120.52404148 179.97002682 H 11 9 8 2.049128145408 119.73903882 180.08470768 C 11 9 8 2.613541514511 120.34441132 0.09907684 H 13 11 9 2.048754114395 120.23738982 179.84957720 C 13 11 9 2.620272304931 119.49354933 359.90564763 H 15 13 11 2.049423290588 120.06795080 179.93334748 H 15 13 11 4.042204817188 146.24144440 0.12067980 C 17 15 13 2.050634501971 34.24983367 359.80798929 ************************************************************ * 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 ... 8.027e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19483 ( 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 ... 19483 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 89.45 (69.88%) Average number of basis functions per batch ... 219.05 (71.12%) Average number of large shells per batch ... 71.42 (79.85%) Average number of large basis fcns per batch ... 172.03 (78.53%) Maximum spatial batch extension ... 17.07, 19.27, 20.05 au Average spatial batch extension ... 0.38, 0.39, 0.38 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7240 ( 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 ... 7240 Total number of batches ... 122 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 91.76 (71.69%) Average number of basis functions per batch ... 226.35 (73.49%) Average number of large shells per batch ... 74.06 (80.71%) Average number of large basis fcns per batch ... 179.71 (79.39%) Maximum spatial batch extension ... 10.34, 14.03, 14.40 au Average spatial batch extension ... 0.46, 0.52, 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9223 ( 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 ... 9223 Total number of batches ... 154 Average number of points per batch ... 59 Average number of grid points per atom ... 512 Average number of shells per batch ... 91.05 (71.13%) Average number of basis functions per batch ... 223.62 (72.60%) Average number of large shells per batch ... 72.71 (79.86%) Average number of large basis fcns per batch ... 175.29 (78.39%) Maximum spatial batch extension ... 9.36, 14.91, 15.36 au Average spatial batch extension ... 0.38, 0.47, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16968 ( 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 ... 16968 Total number of batches ... 273 Average number of points per batch ... 62 Average number of grid points per atom ... 943 Average number of shells per batch ... 90.39 (70.62%) Average number of basis functions per batch ... 221.22 (71.83%) Average number of large shells per batch ... 72.75 (80.49%) Average number of large basis fcns per batch ... 175.31 (79.24%) Maximum spatial batch extension ... 14.89, 13.98, 15.47 au Average spatial batch extension ... 0.37, 0.36, 0.37 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 = 0.292 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 552 GEPOL Volume ... 1004.3410 GEPOL Surface-area ... 565.2625 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 -310.2636578360 0.000000000000 0.00590410 0.00015951 0.0114281 0.014509033 1 -310.2649021086 -0.001244272547 0.00219480 0.00005208 0.0100899 0.012937598 2 -310.2666221946 -0.001720086062 0.00424953 0.00009053 0.0082815 0.010523447 3 -310.2687033487 -0.002081154063 0.00712262 0.00013514 0.0053639 0.006421915 4 -310.2699150886 -0.001211739856 0.00084613 0.00002319 0.0003525 0.000325625 *** 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 -310.26991725 -0.0000021617 0.000105 0.000105 0.001965 0.000041 *** Restarting incremental Fock matrix formation *** 6 -310.26991734 -0.0000000856 0.000084 0.000065 0.001154 0.000025 7 -310.26991736 -0.0000000216 0.000052 0.000047 0.000469 0.000010 8 -310.26991740 -0.0000000390 0.000025 0.000021 0.000192 0.000004 9 -310.26991740 -0.0000000017 0.000008 0.000016 0.000073 0.000001 10 -310.26991740 0.0000000008 0.000004 0.000008 0.000021 0.000000 11 -310.26991740 -0.0000000064 0.000003 0.000005 0.000010 0.000000 **** Energy 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75827 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75827 Total number of batches ... 1193 Average number of points per batch ... 63 Average number of grid points per atom ... 4213 Average number of shells per batch ... 85.27 (66.62%) Average number of basis functions per batch ... 207.91 (67.50%) Average number of large shells per batch ... 67.23 (78.84%) Average number of large basis fcns per batch ... 160.47 (77.18%) Maximum spatial batch extension ... 16.97, 16.93, 26.25 au Average spatial batch extension ... 0.23, 0.24, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000364839 Integrated number of electrons ... 58.000096870 Previous integrated no of electrons ... 57.995252989 Old exchange energy = -5.237078300 Eh New exchange energy = -5.237079579 Eh Exchange energy change after final integration = -0.000001279 Eh Total energy after final integration = -310.270283524 Eh Final COS-X integration done in = 3.242 sec Total Energy : -310.27028352 Eh -8442.88364 eV Last Energy change ... -2.2494e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -310.270283524327 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.006070827 0.003951839 0.003279269 2 C : 0.015991614 0.009817127 0.007198930 3 C : -0.029072818 -0.004697590 -0.007219516 4 H : 0.001192170 0.001373879 0.001061529 5 H : 0.001967133 0.000117500 -0.000398548 6 H : 0.001921710 -0.000721779 0.000451123 7 H : -0.005589876 0.005173093 0.000390542 8 C : 0.009633526 -0.009956374 -0.003588400 9 C : 0.005151585 -0.002009755 -0.000237841 10 H : -0.000622449 0.000152831 -0.000063401 11 C : -0.000649643 0.000066134 -0.000050067 12 H : -0.000155748 0.000055889 0.000006145 13 C : 0.000651465 -0.001500659 -0.000697958 14 H : -0.000041577 0.000112758 0.000010209 15 C : -0.000512551 0.001829123 0.000986757 16 H : -0.000112940 0.000109474 0.000067684 17 H : -0.000425357 0.000218279 -0.000039286 18 C : 0.005995336 -0.003626498 -0.001314890 Difference to translation invariance: : -0.0007492466 0.0004652712 -0.0001577180 Norm of the cartesian gradient ... 0.0418663520 RMS gradient ... 0.0056972889 MAX gradient ... 0.0290728180 ------- TIMINGS ------- Total SCF gradient time ... 6.610 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 1.9%) RI-J Coulomb gradient .... 0.581 sec ( 8.8%) COSX gradient .... 3.276 sec ( 49.6%) XC gradient .... 1.857 sec ( 28.1%) CPCM gradient .... 0.353 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.343 sec ( 5.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.270283524 Eh Current gradient norm .... 0.041866352 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 .... 0.991775734 Lowest eigenvalues of augmented Hessian: -0.004737823 0.002068014 0.015249201 0.024089058 0.024525234 Length of the computed step .... 0.129049197 The final length of the internal step .... 0.129049197 Converting the step to cartesian space: Initial RMS(Int)= 0.0138355262 Transforming coordinates: Iter 0: RMS(Cart)= 0.0504168488 RMS(Int)= 0.6732528980 Iter 1: RMS(Cart)= 0.0003060896 RMS(Int)= 0.0001836198 Iter 2: RMS(Cart)= 0.0000060994 RMS(Int)= 0.0000050433 Iter 3: RMS(Cart)= 0.0000001136 RMS(Int)= 0.0000001025 Iter 4: RMS(Cart)= 0.0000000032 RMS(Int)= 0.0000000018 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0089861714 0.0000050000 NO RMS gradient 0.0041034437 0.0001000000 NO MAX gradient 0.0248299304 0.0003000000 NO RMS step 0.0138355262 0.0020000000 NO MAX step 0.0948334838 0.0040000000 NO ........................................................ Max(Bonds) 0.0502 Max(Angles) 1.08 Max(Dihed) 0.87 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,H 0) 1.0942 -0.000877 -0.0011 1.0931 2. B(C 2,C 1) 1.4674 -0.024329 0.0356 1.5030 3. B(H 3,C 2) 1.0929 -0.000135 -0.0030 1.0898 4. B(H 4,C 2) 1.0926 -0.000366 -0.0023 1.0903 5. B(H 5,C 2) 1.0924 -0.000344 -0.0024 1.0900 6. B(H 6,C 1) 1.0943 -0.000910 -0.0008 1.0934 7. B(C 7,C 1) 1.4753 -0.024830 0.0502 1.5255 8. B(C 8,C 7) 1.3881 -0.002337 0.0020 1.3901 9. B(H 9,C 8) 1.0818 -0.000480 0.0002 1.0820 10. B(C 10,C 8) 1.3899 -0.000041 -0.0002 1.3897 11. B(H 11,C 10) 1.0844 0.000032 0.0001 1.0845 12. B(C 12,C 10) 1.3830 0.000135 -0.0014 1.3817 13. B(H 13,C 12) 1.0842 0.000051 0.0001 1.0842 14. B(C 14,C 12) 1.3866 -0.000712 -0.0001 1.3865 15. B(H 15,C 14) 1.0845 0.000006 0.0002 1.0847 16. B(C 17,H 16) 1.0851 -0.000133 0.0005 1.0856 17. B(C 17,C 14) 1.3841 0.000862 -0.0020 1.3821 18. B(C 17,C 7) 1.3907 -0.004091 0.0039 1.3947 19. A(H 6,C 1,C 7) 104.79 -0.003292 0.24 105.03 20. A(H 0,C 1,C 7) 104.25 -0.003794 0.35 104.60 21. A(H 0,C 1,C 2) 111.54 0.004063 -0.86 110.69 22. A(H 0,C 1,H 6) 107.47 0.000988 0.25 107.72 23. A(C 2,C 1,H 6) 112.04 0.004341 -1.01 111.03 24. A(C 2,C 1,C 7) 116.05 -0.002932 1.08 117.13 25. A(C 1,C 2,H 4) 113.10 0.001873 -0.40 112.69 26. A(H 4,C 2,H 5) 106.86 -0.001630 0.34 107.20 27. A(H 3,C 2,H 5) 105.61 -0.002265 0.48 106.09 28. A(C 1,C 2,H 3) 111.75 0.001855 -0.43 111.32 29. A(C 1,C 2,H 5) 113.05 0.001772 -0.35 112.70 30. A(H 3,C 2,H 4) 105.91 -0.002218 0.48 106.40 31. A(C 1,C 7,C 8) 123.05 -0.002581 0.79 123.83 32. A(C 8,C 7,C 17) 118.64 0.004890 -0.86 117.78 33. A(C 1,C 7,C 17) 118.31 -0.002309 0.08 118.39 34. A(C 7,C 8,C 10) 120.52 -0.002407 0.42 120.94 35. A(C 7,C 8,H 9) 120.41 0.001548 -0.30 120.11 36. A(H 9,C 8,C 10) 119.06 0.000859 -0.12 118.94 37. A(H 11,C 10,C 12) 119.92 0.000187 -0.05 119.86 38. A(C 8,C 10,C 12) 120.34 -0.000577 0.11 120.46 39. A(C 8,C 10,H 11) 119.74 0.000390 -0.06 119.68 40. A(H 13,C 12,C 14) 120.27 -0.000352 0.08 120.35 41. A(C 10,C 12,C 14) 119.49 0.000888 -0.21 119.28 42. A(C 10,C 12,H 13) 120.24 -0.000536 0.14 120.37 43. A(H 15,C 14,C 17) 119.87 0.000238 -0.06 119.81 44. A(C 12,C 14,C 17) 120.06 -0.000175 0.03 120.09 45. A(C 12,C 14,H 15) 120.07 -0.000063 0.03 120.10 46. A(C 14,C 17,H 16) 119.57 0.000882 -0.17 119.39 47. A(C 7,C 17,H 16) 119.50 0.001737 -0.34 119.15 48. A(C 7,C 17,C 14) 120.94 -0.002619 0.52 121.45 49. D(H 4,C 2,C 1,H 0) -59.05 0.003902 -0.57 -59.62 50. D(H 4,C 2,C 1,H 6) -179.58 -0.003248 0.44 -179.14 51. D(H 3,C 2,C 1,H 6) -60.17 -0.003482 0.48 -59.69 52. D(H 3,C 2,C 1,H 0) 60.36 0.003669 -0.54 59.82 53. D(H 4,C 2,C 1,C 7) 60.12 -0.000094 0.04 60.17 54. D(H 3,C 2,C 1,C 7) 179.53 -0.000327 0.08 179.62 55. D(H 5,C 2,C 1,H 6) 58.81 -0.003862 0.55 59.36 56. D(H 5,C 2,C 1,C 7) -61.48 -0.000708 0.16 -61.33 57. D(H 5,C 2,C 1,H 0) 179.34 0.003289 -0.46 178.88 58. D(C 17,C 7,C 1,C 2) -177.20 0.000194 0.24 -176.95 59. D(C 17,C 7,C 1,H 0) -54.12 0.000710 0.04 -54.08 60. D(C 8,C 7,C 1,H 6) -121.32 -0.001012 0.87 -120.45 61. D(C 8,C 7,C 1,C 2) 2.80 0.000144 0.44 3.25 62. D(C 17,C 7,C 1,H 6) 58.68 -0.000963 0.67 59.35 63. D(C 8,C 7,C 1,H 0) 125.88 0.000660 0.24 126.12 64. D(C 10,C 8,C 7,C 1) 179.97 0.000064 -0.20 179.77 65. D(H 9,C 8,C 7,C 17) -179.93 0.000023 -0.02 -179.95 66. D(H 9,C 8,C 7,C 1) 0.07 0.000073 -0.22 -0.15 67. D(C 10,C 8,C 7,C 17) -0.03 0.000014 -0.00 -0.03 68. D(C 12,C 10,C 8,H 9) 180.00 0.000009 -0.04 179.96 69. D(C 12,C 10,C 8,C 7) 0.10 0.000017 -0.06 0.04 70. D(H 11,C 10,C 8,H 9) -0.02 -0.000001 -0.01 -0.03 71. D(H 11,C 10,C 8,C 7) -179.92 0.000008 -0.03 -179.94 72. D(C 14,C 12,C 10,H 11) 179.92 -0.000010 0.00 179.92 73. D(C 14,C 12,C 10,C 8) -0.09 -0.000019 0.04 -0.06 74. D(H 13,C 12,C 10,H 11) -0.14 0.000008 -0.03 -0.16 75. D(H 13,C 12,C 10,C 8) 179.85 -0.000002 0.01 179.86 76. D(C 17,C 14,C 12,H 13) -179.92 -0.000031 0.08 -179.84 77. D(C 17,C 14,C 12,C 10) 0.02 -0.000013 0.05 0.07 78. D(H 15,C 14,C 12,H 13) -0.01 -0.000023 0.06 0.05 79. D(H 15,C 14,C 12,C 10) 179.93 -0.000006 0.03 179.96 80. D(H 16,C 17,C 14,C 12) 179.88 0.000016 -0.02 179.86 81. D(C 7,C 17,C 14,H 15) -179.87 0.000038 -0.09 -179.96 82. D(C 7,C 17,C 14,C 12) 0.05 0.000045 -0.11 -0.06 83. D(H 16,C 17,C 7,C 8) -179.87 -0.000015 -0.01 -179.88 84. D(H 16,C 17,C 7,C 1) 0.13 -0.000062 0.19 0.32 85. D(C 14,C 17,C 7,C 8) -0.04 -0.000045 0.08 0.04 86. D(H 16,C 17,C 14,H 15) -0.03 0.000008 -0.00 -0.04 87. D(C 14,C 17,C 7,C 1) 179.96 -0.000093 0.28 180.24 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.527586 -0.693190 -0.180571 C -0.283796 0.289817 -0.591924 C 1.040687 0.769898 -0.068124 H 1.844410 0.083744 -0.334526 H 1.057023 0.855958 1.018655 H 1.326046 1.740951 -0.472736 H -0.264992 0.199571 -1.681455 C -1.506163 1.149624 -0.285935 C -1.448580 2.366241 0.384017 H -0.497479 2.754145 0.724128 C -2.601244 3.103553 0.626936 H -2.532431 4.050677 1.150691 C -3.832074 2.638186 0.205626 H -4.730797 3.213389 0.397907 C -3.905826 1.426518 -0.464285 H -4.865250 1.048265 -0.800442 H -2.828192 -0.252232 -1.227210 C -2.757156 0.696174 -0.703703 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.996993 -1.309939 -0.341229 1 C 6.0000 0 12.011 -0.536296 0.547675 -1.118573 2 C 6.0000 0 12.011 1.966613 1.454896 -0.128735 3 H 1.0000 0 1.008 3.485429 0.158253 -0.632162 4 H 1.0000 0 1.008 1.997485 1.617525 1.924979 5 H 1.0000 0 1.008 2.505864 3.289921 -0.893342 6 H 1.0000 0 1.008 -0.500763 0.377134 -3.177490 7 C 6.0000 0 12.011 -2.846235 2.172475 -0.540339 8 C 6.0000 0 12.011 -2.737419 4.471547 0.725686 9 H 1.0000 0 1.008 -0.940099 5.204580 1.368404 10 C 6.0000 0 12.011 -4.915639 5.864865 1.184737 11 H 1.0000 0 1.008 -4.785601 7.654671 2.174491 12 C 6.0000 0 12.011 -7.241571 4.985450 0.388577 13 H 1.0000 0 1.008 -8.939911 6.072425 0.751935 14 C 6.0000 0 12.011 -7.380942 2.695728 -0.877372 15 H 1.0000 0 1.008 -9.193989 1.980934 -1.512617 16 H 1.0000 0 1.008 -5.344508 -0.476649 -2.319091 17 C 6.0000 0 12.011 -5.210270 1.315579 -1.329806 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.093136948067 0.00000000 0.00000000 C 2 1 0 1.503029613599 110.64733978 0.00000000 H 3 2 1 1.089838180712 111.32024782 59.84435062 H 3 2 1 1.090303417299 112.69245175 300.39435985 H 3 2 1 1.089993311309 112.69903908 178.90055569 H 2 1 3 1.093424435098 107.73290666 121.51181121 C 2 1 3 1.525476461629 104.63503422 232.96939288 C 8 2 1 1.390074282152 123.83337444 126.16173045 H 9 8 2 1.082006274096 120.11098137 359.84912060 C 9 8 2 1.389703136382 120.94640317 179.76404649 H 11 9 8 1.084481129890 119.67937311 180.05780456 C 11 9 8 1.381669682987 120.45636783 0.04049144 H 13 11 9 1.084219895522 120.37471008 179.85567025 C 13 11 9 1.386492690998 119.27903530 359.94207651 H 15 13 11 1.084698132754 120.10160773 179.96309076 H 15 13 11 2.135778242174 146.37281446 0.18189354 C 17 15 13 1.085624085435 34.31986991 359.77851155 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065729458717 0.00000000 0.00000000 C 2 1 0 2.840314340875 110.64733978 0.00000000 H 3 2 1 2.059495691837 111.32024782 59.84435062 H 3 2 1 2.060374861574 112.69245175 300.39435985 H 3 2 1 2.059788846180 112.69903908 178.90055569 H 2 1 3 2.066272730472 107.73290666 121.51181121 C 2 1 3 2.882732736222 104.63503422 232.96939288 C 8 2 1 2.626859699074 123.83337444 126.16173045 H 9 8 2 2.044695533226 120.11098137 359.84912060 C 9 8 2 2.626158335214 120.94640317 179.76404649 H 11 9 8 2.049372332898 119.67937311 180.05780456 C 11 9 8 2.610977308388 120.45636783 0.04049144 H 13 11 9 2.048878671485 120.37471008 179.85567025 C 13 11 9 2.620091472670 119.27903530 359.94207651 H 15 13 11 2.049782408880 120.10160773 179.96309076 H 15 13 11 4.036035960497 146.37281446 0.18189354 C 17 15 13 2.051532205862 34.31986991 359.77851155 ************************************************************ * 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 ... 8.032e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19494 ( 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 ... 19494 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 88.62 (69.24%) Average number of basis functions per batch ... 217.18 (70.51%) Average number of large shells per batch ... 69.90 (78.87%) Average number of large basis fcns per batch ... 167.70 (77.22%) Maximum spatial batch extension ... 15.68, 14.20, 16.19 au Average spatial batch extension ... 0.34, 0.35, 0.37 au Time for grid setup = 0.077 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7244 ( 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 ... 7244 Total number of batches ... 123 Average number of points per batch ... 58 Average number of grid points per atom ... 402 Average number of shells per batch ... 91.12 (71.19%) Average number of basis functions per batch ... 224.06 (72.75%) Average number of large shells per batch ... 73.24 (80.37%) Average number of large basis fcns per batch ... 177.00 (79.00%) Maximum spatial batch extension ... 10.34, 14.03, 14.39 au Average spatial batch extension ... 0.41, 0.48, 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 ... 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9229 ( 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 ... 9229 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 90.70 (70.86%) Average number of basis functions per batch ... 222.20 (72.14%) Average number of large shells per batch ... 73.40 (80.93%) Average number of large basis fcns per batch ... 177.10 (79.70%) Maximum spatial batch extension ... 9.21, 14.91, 15.38 au Average spatial batch extension ... 0.38, 0.50, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16981 ( 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 ... 16981 Total number of batches ... 274 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 90.17 (70.44%) Average number of basis functions per batch ... 220.28 (71.52%) Average number of large shells per batch ... 72.39 (80.28%) Average number of large basis fcns per batch ... 174.50 (79.22%) Maximum spatial batch extension ... 14.97, 13.97, 15.46 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 = 0.283 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 559 GEPOL Volume ... 1013.0124 GEPOL Surface-area ... 570.8863 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 -310.2707593346 0.000000000000 0.00108822 0.00002733 0.0041874 0.006298288 1 -310.2709769084 -0.000217573825 0.00139156 0.00003318 0.0037860 0.005626652 2 -310.2712801248 -0.000303216355 0.00214176 0.00004936 0.0030026 0.004580736 3 -310.2716533541 -0.000373229279 0.00298359 0.00007402 0.0017967 0.002779086 *** 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 -310.27187073 -0.0002173780 0.000093 0.000093 0.000099 0.000002 *** Restarting incremental Fock matrix formation *** 5 -310.27187125 -0.0000005208 0.000013 0.000043 0.000052 0.000001 6 -310.27187125 0.0000000058 0.000018 0.000030 0.000020 0.000001 ***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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75923 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75923 Total number of batches ... 1193 Average number of points per batch ... 63 Average number of grid points per atom ... 4218 Average number of shells per batch ... 84.42 (65.95%) Average number of basis functions per batch ... 205.56 (66.74%) Average number of large shells per batch ... 66.38 (78.64%) Average number of large basis fcns per batch ... 157.88 (76.81%) Maximum spatial batch extension ... 17.04, 13.26, 26.27 au Average spatial batch extension ... 0.23, 0.24, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000315468 Integrated number of electrons ... 58.000054068 Previous integrated no of electrons ... 57.995406643 Old exchange energy = -5.232665465 Eh New exchange energy = -5.232663222 Eh Exchange energy change after final integration = 0.000002243 Eh Total energy after final integration = -310.272184495 Eh Final COS-X integration done in = 3.179 sec Total Energy : -310.27218449 Eh -8442.93537 eV Last Energy change ... -2.3249e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -310.272184494707 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.004042373 0.002851095 0.002762028 2 C : 0.017092673 -0.008764626 -0.003361663 3 C : -0.005741000 -0.001428806 -0.001452974 4 H : 0.000603923 0.002512500 0.001647179 5 H : 0.001868089 -0.000020822 -0.001598588 6 H : 0.001618883 -0.001825942 0.000932565 7 H : -0.003584276 0.003993219 0.000146449 8 C : -0.006115738 0.001515284 0.000473415 9 C : 0.000208399 0.001065912 0.000678153 10 H : -0.001235675 -0.000048359 -0.000229653 11 C : -0.001260053 -0.000452741 -0.000416322 12 H : -0.000383503 0.000189998 0.000046574 13 C : 0.001082301 -0.000604653 -0.000200875 14 H : -0.000172252 0.000105296 0.000033256 15 C : 0.000690146 0.000576012 0.000343078 16 H : -0.000309853 0.000123127 0.000015002 17 H : -0.000115110 0.000052163 -0.000065404 18 C : -0.001006317 0.000527077 0.000084952 Difference to translation invariance: : -0.0008017369 0.0003657354 -0.0001628293 Norm of the cartesian gradient ... 0.0234485314 RMS gradient ... 0.0031909409 MAX gradient ... 0.0170926730 ------- TIMINGS ------- Total SCF gradient time ... 6.532 sec One electron gradient .... 0.071 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 1.9%) RI-J Coulomb gradient .... 0.584 sec ( 8.9%) COSX gradient .... 3.233 sec ( 49.5%) XC gradient .... 1.828 sec ( 28.0%) CPCM gradient .... 0.353 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.343 sec ( 5.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.272184495 Eh Current gradient norm .... 0.023448531 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 .... 0.998008975 Lowest eigenvalues of augmented Hessian: -0.000683168 0.002069938 0.015250279 0.024087127 0.024525295 Length of the computed step .... 0.063197893 The final length of the internal step .... 0.063197893 Converting the step to cartesian space: Initial RMS(Int)= 0.0067755253 Transforming coordinates: Iter 0: RMS(Cart)= 0.0210228346 RMS(Int)= 0.6735440080 Iter 1: RMS(Cart)= 0.0001764027 RMS(Int)= 0.0001121512 Iter 2: RMS(Cart)= 0.0000025981 RMS(Int)= 0.0000014934 Iter 3: RMS(Cart)= 0.0000000544 RMS(Int)= 0.0000000440 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0019009704 0.0000050000 NO RMS gradient 0.0016106549 0.0001000000 NO MAX gradient 0.0082919222 0.0003000000 NO RMS step 0.0067755253 0.0020000000 NO MAX step 0.0247418014 0.0040000000 NO ........................................................ Max(Bonds) 0.0124 Max(Angles) 0.92 Max(Dihed) 1.42 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,H 0) 1.0931 -0.000605 0.0010 1.0942 2. B(C 2,C 1) 1.5030 -0.001744 0.0065 1.5095 3. B(H 3,C 2) 1.0898 -0.001491 0.0019 1.0918 4. B(H 4,C 2) 1.0903 -0.001568 0.0021 1.0925 5. B(H 5,C 2) 1.0900 -0.001562 0.0021 1.0921 6. B(H 6,C 1) 1.0934 -0.000544 0.0010 1.0944 7. B(C 7,C 1) 1.5255 0.008292 -0.0124 1.5131 8. B(C 8,C 7) 1.3901 0.001376 -0.0007 1.3894 9. B(H 9,C 8) 1.0820 -0.001137 0.0015 1.0835 10. B(C 10,C 8) 1.3897 0.000472 -0.0004 1.3893 11. B(H 11,C 10) 1.0845 0.000158 -0.0002 1.0843 12. B(C 12,C 10) 1.3817 -0.001432 0.0010 1.3826 13. B(H 13,C 12) 1.0842 0.000159 -0.0002 1.0840 14. B(C 14,C 12) 1.3865 -0.001313 0.0011 1.3876 15. B(H 15,C 14) 1.0847 0.000188 -0.0002 1.0845 16. B(C 17,H 16) 1.0856 -0.000001 0.0001 1.0857 17. B(C 17,C 14) 1.3821 -0.000514 0.0001 1.3822 18. B(C 17,C 7) 1.3947 0.000725 0.0003 1.3949 19. A(H 6,C 1,C 7) 105.08 -0.004500 0.86 105.94 20. A(H 0,C 1,C 7) 104.64 -0.004894 0.92 105.56 21. A(H 0,C 1,C 2) 110.65 0.001016 -0.42 110.22 22. A(H 0,C 1,H 6) 107.73 0.001914 -0.03 107.71 23. A(C 2,C 1,H 6) 111.01 0.001110 -0.48 110.52 24. A(C 2,C 1,C 7) 117.14 0.004812 -0.73 116.41 25. A(C 1,C 2,H 4) 112.69 0.001622 -0.33 112.37 26. A(H 4,C 2,H 5) 107.20 -0.001597 0.31 107.52 27. A(H 3,C 2,H 5) 106.09 -0.002590 0.47 106.56 28. A(C 1,C 2,H 3) 111.32 0.002715 -0.48 110.84 29. A(C 1,C 2,H 5) 112.70 0.001735 -0.34 112.36 30. A(H 3,C 2,H 4) 106.40 -0.002473 0.46 106.86 31. A(C 1,C 7,C 8) 123.83 0.002575 -0.25 123.58 32. A(C 8,C 7,C 17) 117.78 -0.001330 -0.02 117.76 33. A(C 1,C 7,C 17) 118.39 -0.001245 0.27 118.66 34. A(C 7,C 8,C 10) 120.95 -0.000018 0.08 121.02 35. A(C 7,C 8,H 9) 120.11 0.000424 -0.11 120.00 36. A(H 9,C 8,C 10) 118.94 -0.000406 0.04 118.98 37. A(H 11,C 10,C 12) 119.86 -0.000495 0.06 119.92 38. A(C 8,C 10,C 12) 120.46 0.000293 -0.01 120.44 39. A(C 8,C 10,H 11) 119.68 0.000201 -0.05 119.63 40. A(H 13,C 12,C 14) 120.35 -0.000088 0.02 120.36 41. A(C 10,C 12,C 14) 119.28 0.000223 -0.05 119.23 42. A(C 10,C 12,H 13) 120.37 -0.000136 0.03 120.41 43. A(H 15,C 14,C 17) 119.81 0.000096 -0.03 119.78 44. A(C 12,C 14,C 17) 120.09 0.000269 -0.01 120.07 45. A(C 12,C 14,H 15) 120.10 -0.000365 0.05 120.15 46. A(C 14,C 17,H 16) 119.39 -0.000369 0.02 119.41 47. A(C 7,C 17,H 16) 119.15 -0.000193 -0.04 119.11 48. A(C 7,C 17,C 14) 121.45 0.000562 0.03 121.48 49. D(H 4,C 2,C 1,H 0) -59.61 0.002105 -0.39 -59.99 50. D(H 4,C 2,C 1,H 6) -179.17 -0.001682 0.29 -178.87 51. D(H 3,C 2,C 1,H 6) -59.72 -0.001840 0.32 -59.39 52. D(H 3,C 2,C 1,H 0) 59.84 0.001948 -0.36 59.48 53. D(H 4,C 2,C 1,C 7) 60.17 -0.000127 0.03 60.20 54. D(H 3,C 2,C 1,C 7) 179.62 -0.000285 0.06 179.67 55. D(H 5,C 2,C 1,H 6) 59.34 -0.002087 0.37 59.71 56. D(H 5,C 2,C 1,C 7) -61.33 -0.000532 0.10 -61.22 57. D(H 5,C 2,C 1,H 0) 178.90 0.001701 -0.31 178.59 58. D(C 17,C 7,C 1,C 2) -176.96 0.000105 0.92 -176.04 59. D(C 17,C 7,C 1,H 0) -54.04 0.000698 0.54 -53.50 60. D(C 8,C 7,C 1,H 6) -120.49 -0.000950 1.39 -119.09 61. D(C 8,C 7,C 1,C 2) 3.25 0.000123 0.89 4.14 62. D(C 17,C 7,C 1,H 6) 59.31 -0.000968 1.42 60.73 63. D(C 8,C 7,C 1,H 0) 126.16 0.000716 0.51 126.68 64. D(C 10,C 8,C 7,C 1) 179.76 -0.000004 -0.02 179.74 65. D(H 9,C 8,C 7,C 17) -179.95 0.000024 -0.06 -180.01 66. D(H 9,C 8,C 7,C 1) -0.15 0.000006 -0.04 -0.19 67. D(C 10,C 8,C 7,C 17) -0.03 0.000014 -0.04 -0.07 68. D(C 12,C 10,C 8,H 9) 179.96 -0.000014 0.03 179.98 69. D(C 12,C 10,C 8,C 7) 0.04 -0.000005 0.01 0.05 70. D(H 11,C 10,C 8,H 9) -0.03 -0.000010 0.02 -0.01 71. D(H 11,C 10,C 8,C 7) -179.94 -0.000001 0.00 -179.94 72. D(C 14,C 12,C 10,H 11) 179.92 -0.000011 0.03 179.95 73. D(C 14,C 12,C 10,C 8) -0.06 -0.000007 0.02 -0.03 74. D(H 13,C 12,C 10,H 11) -0.16 -0.000008 0.01 -0.15 75. D(H 13,C 12,C 10,C 8) 179.86 -0.000004 0.01 179.86 76. D(C 17,C 14,C 12,H 13) -179.85 0.000007 -0.00 -179.85 77. D(C 17,C 14,C 12,C 10) 0.07 0.000011 -0.02 0.05 78. D(H 15,C 14,C 12,H 13) 0.05 -0.000002 0.01 0.06 79. D(H 15,C 14,C 12,C 10) 179.96 0.000002 -0.01 179.96 80. D(H 16,C 17,C 14,C 12) 179.86 0.000012 -0.04 179.82 81. D(C 7,C 17,C 14,H 15) -179.96 0.000007 -0.03 -179.99 82. D(C 7,C 17,C 14,C 12) -0.06 -0.000002 -0.02 -0.08 83. D(H 16,C 17,C 7,C 8) -179.88 -0.000024 0.07 -179.81 84. D(H 16,C 17,C 7,C 1) 0.31 -0.000016 0.04 0.36 85. D(C 14,C 17,C 7,C 8) 0.04 -0.000010 0.05 0.09 86. D(H 16,C 17,C 14,H 15) -0.04 0.000022 -0.05 -0.09 87. D(C 14,C 17,C 7,C 1) -179.76 -0.000002 0.02 -179.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.520556 -0.701860 -0.200139 C -0.292076 0.290374 -0.600686 C 1.027653 0.780563 -0.056043 H 1.836292 0.097920 -0.324452 H 1.025347 0.855896 1.033805 H 1.302752 1.760203 -0.452691 H -0.249431 0.207880 -1.691118 C -1.504690 1.141947 -0.294439 C -1.440448 2.359297 0.372150 H -0.484193 2.744470 0.705721 C -2.588661 3.100805 0.621039 H -2.512355 4.048486 1.142338 C -3.824553 2.638122 0.208494 H -4.720339 3.216098 0.404950 C -3.905435 1.423884 -0.458295 H -4.867207 1.046480 -0.787908 H -2.835769 -0.259644 -1.222848 C -2.759732 0.690371 -0.702827 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.983708 -1.326323 -0.378208 1 C 6.0000 0 12.011 -0.551944 0.548727 -1.135132 2 C 6.0000 0 12.011 1.941983 1.475050 -0.105906 3 H 1.0000 0 1.008 3.470088 0.185042 -0.613125 4 H 1.0000 0 1.008 1.937624 1.617408 1.953608 5 H 1.0000 0 1.008 2.461844 3.326301 -0.855463 6 H 1.0000 0 1.008 -0.471356 0.392835 -3.195750 7 C 6.0000 0 12.011 -2.843452 2.157967 -0.556410 8 C 6.0000 0 12.011 -2.722052 4.458424 0.703261 9 H 1.0000 0 1.008 -0.914992 5.186296 1.333620 10 C 6.0000 0 12.011 -4.891861 5.859672 1.173594 11 H 1.0000 0 1.008 -4.747663 7.650531 2.158706 12 C 6.0000 0 12.011 -7.227357 4.985327 0.393996 13 H 1.0000 0 1.008 -8.920147 6.077544 0.765245 14 C 6.0000 0 12.011 -7.380202 2.690751 -0.866052 15 H 1.0000 0 1.008 -9.197688 1.977561 -1.488931 16 H 1.0000 0 1.008 -5.358826 -0.490656 -2.310848 17 C 6.0000 0 12.011 -5.215138 1.304611 -1.328151 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094152125703 0.00000000 0.00000000 C 2 1 0 1.509505292011 110.17982659 0.00000000 H 3 2 1 1.091760618362 110.84277763 59.50830439 H 3 2 1 1.092450821032 112.36444066 300.02792163 H 3 2 1 1.092109457172 112.36318474 178.61283194 H 2 1 3 1.094378871216 107.73037090 120.59069107 C 2 1 3 1.513074901723 105.60104685 233.50702232 C 8 2 1 1.389391229625 123.58471993 126.72612582 H 9 8 2 1.083536698936 119.99776910 359.81091554 C 9 8 2 1.389307347768 121.02232140 179.74657494 H 11 9 8 1.084285971840 119.63353408 180.05879232 C 11 9 8 1.382641168541 120.44352989 0.04796495 H 13 11 9 1.084012931242 120.40810799 179.86272750 C 13 11 9 1.387631599023 119.22885305 359.96579821 H 15 13 11 1.084474603591 120.14981313 179.95716263 H 15 13 11 2.136116256110 146.35057465 0.19183968 C 17 15 13 1.085693531345 34.31030291 359.72202072 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067647866426 0.00000000 0.00000000 C 2 1 0 2.852551599606 110.17982659 0.00000000 H 3 2 1 2.063128572505 110.84277763 59.50830439 H 3 2 1 2.064432866527 112.36444066 300.02792163 H 3 2 1 2.063787782321 112.36318474 178.61283194 H 2 1 3 2.068076353348 107.73037090 120.59069107 C 2 1 3 2.859297184366 105.60104685 233.50702232 C 8 2 1 2.625568916863 123.58471993 126.72612582 H 9 8 2 2.047587617042 119.99776910 359.81091554 C 9 8 2 2.625410403126 121.02232140 179.74657494 H 11 9 8 2.049003537630 119.63353408 180.05879232 C 11 9 8 2.612813150027 120.44352989 0.04796495 H 13 11 9 2.048487565676 120.40810799 179.86272750 C 13 11 9 2.622243696928 119.22885305 359.96579821 H 15 13 11 2.049359999980 120.14981313 179.95716263 H 15 13 11 4.036674714266 146.35057465 0.19183968 C 17 15 13 2.051663439612 34.31030291 359.72202072 ************************************************************ * 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 ... 8.026e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19495 ( 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 ... 19495 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 88.55 (69.18%) Average number of basis functions per batch ... 216.40 (70.26%) Average number of large shells per batch ... 69.80 (78.83%) Average number of large basis fcns per batch ... 167.30 (77.31%) Maximum spatial batch extension ... 15.66, 14.19, 14.59 au Average spatial batch extension ... 0.36, 0.36, 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7242 ( 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 ... 7242 Total number of batches ... 122 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 91.24 (71.28%) Average number of basis functions per batch ... 224.88 (73.01%) Average number of large shells per batch ... 73.59 (80.66%) Average number of large basis fcns per batch ... 177.94 (79.13%) Maximum spatial batch extension ... 8.83, 14.03, 14.87 au Average spatial batch extension ... 0.43, 0.54, 0.59 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9226 ( 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 ... 9226 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 91.75 (71.68%) Average number of basis functions per batch ... 226.05 (73.39%) Average number of large shells per batch ... 73.70 (80.33%) Average number of large basis fcns per batch ... 177.70 (78.61%) Maximum spatial batch extension ... 12.84, 14.91, 15.59 au Average spatial batch extension ... 0.44, 0.55, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16976 ( 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 ... 16976 Total number of batches ... 274 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 89.83 (70.18%) Average number of basis functions per batch ... 219.33 (71.21%) Average number of large shells per batch ... 71.83 (79.96%) Average number of large basis fcns per batch ... 172.67 (78.72%) Maximum spatial batch extension ... 14.95, 13.96, 13.88 au Average spatial batch extension ... 0.38, 0.37, 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 = 0.286 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 562 GEPOL Volume ... 1011.9661 GEPOL Surface-area ... 570.1743 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 -310.2721370510 0.000000000000 0.00022967 0.00000711 0.0012373 0.002955531 1 -310.2721933150 -0.000056264038 0.00035696 0.00001177 0.0011143 0.002661890 2 -310.2722800325 -0.000086717448 0.00055275 0.00001873 0.0008898 0.002148936 3 -310.2723829918 -0.000102959314 0.00082023 0.00002815 0.0005335 0.001293133 *** 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 -310.27244148 -0.0000584901 0.000025 0.000025 0.000012 0.000000 *** Restarting incremental Fock matrix formation *** 5 -310.27244149 -0.0000000103 0.000005 0.000023 0.000007 0.000000 6 -310.27244150 -0.0000000047 0.000009 0.000015 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75896 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75896 Total number of batches ... 1196 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Average number of shells per batch ... 84.69 (66.16%) Average number of basis functions per batch ... 206.11 (66.92%) Average number of large shells per batch ... 66.42 (78.43%) Average number of large basis fcns per batch ... 157.98 (76.65%) Maximum spatial batch extension ... 18.54, 17.28, 27.42 au Average spatial batch extension ... 0.23, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000273164 Integrated number of electrons ... 58.000056549 Previous integrated no of electrons ... 57.995756222 Old exchange energy = -5.232554124 Eh New exchange energy = -5.232550461 Eh Exchange energy change after final integration = 0.000003663 Eh Total energy after final integration = -310.272710987 Eh Final COS-X integration done in = 3.189 sec Total Energy : -310.27271099 Eh -8442.94970 eV Last Energy change ... 1.0179e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.272710987479 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.003241165 0.001917142 0.002965515 2 C : 0.008727811 -0.006847861 -0.003709150 3 C : -0.004120343 0.000171659 -0.000281886 4 H : 0.000979336 0.001018964 0.000873784 5 H : 0.001251392 0.000080558 0.000029337 6 H : 0.001326104 -0.000253451 0.000138230 7 H : -0.002663929 0.003648556 -0.000326927 8 C : -0.001443419 0.000175608 0.000192624 9 C : -0.000581496 0.000021932 -0.000012904 10 H : 0.000012105 0.000195579 0.000040692 11 C : -0.000410920 -0.000160167 -0.000086118 12 H : -0.000246935 0.000073548 -0.000004049 13 C : 0.000271447 0.000007478 0.000028937 14 H : -0.000080703 0.000043283 0.000005747 15 C : 0.000305473 -0.000135189 -0.000029702 16 H : -0.000128980 0.000090941 -0.000000964 17 H : -0.000075503 -0.000013822 -0.000081631 18 C : -0.000643458 0.000383066 0.000061864 Difference to translation invariance: : -0.0007631846 0.0004178244 -0.0001965996 Norm of the cartesian gradient ... 0.0143935495 RMS gradient ... 0.0019587140 MAX gradient ... 0.0087278106 ------- TIMINGS ------- Total SCF gradient time ... 6.550 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 1.9%) RI-J Coulomb gradient .... 0.579 sec ( 8.8%) COSX gradient .... 3.236 sec ( 49.4%) XC gradient .... 1.772 sec ( 27.1%) CPCM gradient .... 0.358 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.348 sec ( 5.3%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.272710987 Eh Current gradient norm .... 0.014393550 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 .... 0.993774668 Lowest eigenvalues of augmented Hessian: -0.000449165 0.002048152 0.015254079 0.024056610 0.024525662 Length of the computed step .... 0.112106650 The final length of the internal step .... 0.112106650 Converting the step to cartesian space: Initial RMS(Int)= 0.0120190945 Transforming coordinates: Iter 0: RMS(Cart)= 0.0312972919 RMS(Int)= 0.9526101978 Iter 1: RMS(Cart)= 0.0005112801 RMS(Int)= 0.0003011642 Iter 2: RMS(Cart)= 0.0000137388 RMS(Int)= 0.0000068952 Iter 3: RMS(Cart)= 0.0000004501 RMS(Int)= 0.0000003294 Iter 4: RMS(Cart)= 0.0000000133 RMS(Int)= 0.0000000094 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005264928 0.0000050000 NO RMS gradient 0.0008632911 0.0001000000 NO MAX gradient 0.0029858129 0.0003000000 NO RMS step 0.0120190945 0.0020000000 NO MAX step 0.0480030546 0.0040000000 NO ........................................................ Max(Bonds) 0.0091 Max(Angles) 1.28 Max(Dihed) 2.75 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,H 0) 1.0942 0.000047 0.0000 1.0942 2. B(C 2,C 1) 1.5095 0.000215 0.0072 1.5167 3. B(H 3,C 2) 1.0918 -0.000077 0.0003 1.0920 4. B(H 4,C 2) 1.0925 0.000036 0.0001 1.0925 5. B(H 5,C 2) 1.0921 0.000033 0.0001 1.0922 6. B(H 6,C 1) 1.0944 -0.000059 0.0004 1.0948 7. B(C 7,C 1) 1.5131 0.002353 -0.0091 1.5040 8. B(C 8,C 7) 1.3894 0.000344 -0.0004 1.3890 9. B(H 9,C 8) 1.0835 0.000130 0.0000 1.0836 10. B(C 10,C 8) 1.3893 0.000241 -0.0005 1.3888 11. B(H 11,C 10) 1.0843 0.000039 -0.0001 1.0842 12. B(C 12,C 10) 1.3826 -0.000504 0.0009 1.3835 13. B(H 13,C 12) 1.0840 0.000047 -0.0002 1.0839 14. B(C 14,C 12) 1.3876 -0.000292 0.0008 1.3884 15. B(H 15,C 14) 1.0845 0.000046 -0.0001 1.0843 16. B(C 17,H 16) 1.0857 0.000063 -0.0001 1.0856 17. B(C 17,C 14) 1.3822 -0.000323 0.0003 1.3825 18. B(C 17,C 7) 1.3949 0.000472 -0.0001 1.3949 19. A(H 6,C 1,C 7) 105.98 -0.002634 1.16 107.14 20. A(H 0,C 1,C 7) 105.60 -0.002986 1.28 106.89 21. A(H 0,C 1,C 2) 110.18 0.001221 -0.65 109.53 22. A(H 0,C 1,H 6) 107.73 0.001663 -0.23 107.50 23. A(C 2,C 1,H 6) 110.48 0.001350 -0.77 109.71 24. A(C 2,C 1,C 7) 116.42 0.001214 -0.60 115.82 25. A(C 1,C 2,H 4) 112.36 0.001140 -0.49 111.88 26. A(H 4,C 2,H 5) 107.52 -0.001014 0.45 107.97 27. A(H 3,C 2,H 5) 106.56 -0.001641 0.68 107.24 28. A(C 1,C 2,H 3) 110.84 0.001670 -0.68 110.16 29. A(C 1,C 2,H 5) 112.36 0.001120 -0.48 111.88 30. A(H 3,C 2,H 4) 106.85 -0.001610 0.67 107.53 31. A(C 1,C 7,C 8) 123.58 0.001133 -0.29 123.30 32. A(C 8,C 7,C 17) 117.76 -0.000586 -0.01 117.75 33. A(C 1,C 7,C 17) 118.66 -0.000547 0.30 118.96 34. A(C 7,C 8,C 10) 121.02 0.000065 0.06 121.08 35. A(C 7,C 8,H 9) 120.00 0.000096 -0.10 119.90 36. A(H 9,C 8,C 10) 118.98 -0.000161 0.04 119.02 37. A(H 11,C 10,C 12) 119.92 -0.000266 0.08 120.00 38. A(C 8,C 10,C 12) 120.44 0.000135 -0.02 120.43 39. A(C 8,C 10,H 11) 119.63 0.000132 -0.06 119.57 40. A(H 13,C 12,C 14) 120.36 0.000012 0.01 120.37 41. A(C 10,C 12,C 14) 119.23 0.000014 -0.04 119.19 42. A(C 10,C 12,H 13) 120.41 -0.000026 0.03 120.44 43. A(H 15,C 14,C 17) 119.78 0.000082 -0.05 119.73 44. A(C 12,C 14,C 17) 120.07 0.000067 -0.01 120.06 45. A(C 12,C 14,H 15) 120.15 -0.000150 0.05 120.20 46. A(C 14,C 17,H 16) 119.41 -0.000197 0.03 119.44 47. A(C 7,C 17,H 16) 119.11 -0.000108 -0.04 119.07 48. A(C 7,C 17,C 14) 121.48 0.000304 0.01 121.49 49. D(H 4,C 2,C 1,H 0) -59.97 0.002010 -0.69 -60.67 50. D(H 4,C 2,C 1,H 6) -178.90 -0.001663 0.54 -178.36 51. D(H 3,C 2,C 1,H 6) -59.41 -0.001798 0.59 -58.83 52. D(H 3,C 2,C 1,H 0) 59.51 0.001875 -0.64 58.87 53. D(H 4,C 2,C 1,C 7) 60.19 -0.000118 0.05 60.24 54. D(H 3,C 2,C 1,C 7) 179.67 -0.000253 0.10 179.77 55. D(H 5,C 2,C 1,H 6) 59.69 -0.001995 0.67 60.36 56. D(H 5,C 2,C 1,C 7) -61.22 -0.000450 0.18 -61.04 57. D(H 5,C 2,C 1,H 0) 178.61 0.001677 -0.57 178.05 58. D(C 17,C 7,C 1,C 2) -176.04 0.000107 2.03 -174.01 59. D(C 17,C 7,C 1,H 0) -53.45 0.000179 1.77 -51.69 60. D(C 8,C 7,C 1,H 6) -119.14 -0.000428 2.75 -116.39 61. D(C 8,C 7,C 1,C 2) 4.14 0.000080 2.25 6.38 62. D(C 17,C 7,C 1,H 6) 60.68 -0.000402 2.54 63.22 63. D(C 8,C 7,C 1,H 0) 126.73 0.000152 1.98 128.70 64. D(C 10,C 8,C 7,C 1) 179.75 0.000059 -0.33 179.41 65. D(H 9,C 8,C 7,C 17) 179.99 0.000020 -0.08 179.91 66. D(H 9,C 8,C 7,C 1) -0.19 0.000047 -0.29 -0.48 67. D(C 10,C 8,C 7,C 17) -0.07 0.000033 -0.12 -0.20 68. D(C 12,C 10,C 8,H 9) 179.98 -0.000012 0.05 180.03 69. D(C 12,C 10,C 8,C 7) 0.05 -0.000024 0.09 0.13 70. D(H 11,C 10,C 8,H 9) -0.00 -0.000001 0.00 -0.00 71. D(H 11,C 10,C 8,C 7) -179.94 -0.000013 0.05 -179.90 72. D(C 14,C 12,C 10,H 11) 179.95 -0.000011 0.05 180.00 73. D(C 14,C 12,C 10,C 8) -0.03 -0.000000 0.00 -0.03 74. D(H 13,C 12,C 10,H 11) -0.15 -0.000003 0.01 -0.14 75. D(H 13,C 12,C 10,C 8) 179.86 0.000008 -0.03 179.83 76. D(C 17,C 14,C 12,H 13) -179.85 0.000007 -0.02 -179.87 77. D(C 17,C 14,C 12,C 10) 0.05 0.000015 -0.06 -0.01 78. D(H 15,C 14,C 12,H 13) 0.06 0.000006 -0.01 0.05 79. D(H 15,C 14,C 12,C 10) 179.96 0.000013 -0.05 179.91 80. D(H 16,C 17,C 14,C 12) 179.82 -0.000003 0.01 179.83 81. D(C 7,C 17,C 14,H 15) -179.99 -0.000004 0.01 -179.98 82. D(C 7,C 17,C 14,C 12) -0.08 -0.000006 0.02 -0.06 83. D(H 16,C 17,C 7,C 8) -179.81 -0.000021 0.08 -179.73 84. D(H 16,C 17,C 7,C 1) 0.36 -0.000049 0.29 0.65 85. D(C 14,C 17,C 7,C 8) 0.09 -0.000018 0.07 0.16 86. D(H 16,C 17,C 14,H 15) -0.09 -0.000001 -0.00 -0.09 87. D(C 14,C 17,C 7,C 1) -179.74 -0.000046 0.28 -179.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.507661 -0.711787 -0.245307 C -0.297327 0.295956 -0.616031 C 1.016333 0.784987 -0.036662 H 1.826054 0.107465 -0.315626 H 0.987660 0.831584 1.054489 H 1.281391 1.776823 -0.409280 H -0.219997 0.235204 -1.706358 C -1.504485 1.136888 -0.303593 C -1.433391 2.358350 0.353846 H -0.472969 2.743789 0.674957 C -2.577506 3.103290 0.608392 H -2.493390 4.054416 1.121891 C -3.818796 2.638597 0.211766 H -4.712113 3.218547 0.412705 C -3.906999 1.418348 -0.444612 H -4.871672 1.037824 -0.761451 H -2.844758 -0.271560 -1.206789 C -2.763774 0.682567 -0.695287 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.959340 -1.345083 -0.463562 1 C 6.0000 0 12.011 -0.561867 0.559276 -1.164130 2 C 6.0000 0 12.011 1.920590 1.483410 -0.069281 3 H 1.0000 0 1.008 3.450742 0.203079 -0.596446 4 H 1.0000 0 1.008 1.866407 1.571467 1.992695 5 H 1.0000 0 1.008 2.421478 3.357710 -0.773428 6 H 1.0000 0 1.008 -0.415734 0.444472 -3.224550 7 C 6.0000 0 12.011 -2.843065 2.148408 -0.573708 8 C 6.0000 0 12.011 -2.708716 4.456637 0.668673 9 H 1.0000 0 1.008 -0.893781 5.185010 1.275484 10 C 6.0000 0 12.011 -4.870781 5.864369 1.149694 11 H 1.0000 0 1.008 -4.711824 7.661737 2.120067 12 C 6.0000 0 12.011 -7.216479 4.986226 0.400180 13 H 1.0000 0 1.008 -8.904603 6.082172 0.779899 14 C 6.0000 0 12.011 -7.383158 2.680289 -0.840195 15 H 1.0000 0 1.008 -9.206126 1.961203 -1.438933 16 H 1.0000 0 1.008 -5.375813 -0.513175 -2.280501 17 C 6.0000 0 12.011 -5.222777 1.289864 -1.313902 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094177005158 0.00000000 0.00000000 C 2 1 0 1.516747110512 109.51302078 0.00000000 H 3 2 1 1.092019004936 110.15663784 58.87110728 H 3 2 1 1.092521419125 111.87132296 299.33835143 H 3 2 1 1.092172316113 111.88058143 178.05278356 H 2 1 3 1.094753009018 107.45249731 119.10199240 C 2 1 3 1.503999850187 106.87515923 233.81704293 C 8 2 1 1.388974626749 123.29459100 128.69422957 H 9 8 2 1.083552233825 119.89793083 359.51922076 C 9 8 2 1.388787115343 121.08390904 179.41226802 H 11 9 8 1.084157583826 119.56899082 180.10563573 C 11 9 8 1.383492552395 120.42660506 0.13499403 H 13 11 9 1.083851011449 120.43859725 179.83366041 C 13 11 9 1.388387692268 119.19216580 359.97146995 H 15 13 11 1.084333769532 120.20451145 179.91091831 H 15 13 11 2.136599931369 146.32647551 0.12742022 C 17 15 13 1.085610969001 34.29693944 359.73521055 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067694881783 0.00000000 0.00000000 C 2 1 0 2.866236653285 109.51302078 0.00000000 H 3 2 1 2.063616852365 110.15663784 58.87110728 H 3 2 1 2.064566277589 111.87132296 299.33835143 H 3 2 1 2.063906568504 111.88058143 178.05278356 H 2 1 3 2.068783371330 107.45249731 119.10199240 C 2 1 3 2.842147822313 106.87515923 233.81704293 C 8 2 1 2.624781651521 123.29459100 128.69422957 H 9 8 2 2.047616973727 119.89793083 359.51922076 C 9 8 2 2.624427306317 121.08390904 179.41226802 H 11 9 8 2.048760919444 119.56899082 180.10563573 C 11 9 8 2.614422032347 120.42660506 0.13499403 H 13 11 9 2.048181581611 120.43859725 179.83366041 C 13 11 9 2.623672506094 119.19216580 359.97146995 H 15 13 11 2.049093862178 120.20451145 179.91091831 H 15 13 11 4.037588728043 146.32647551 0.12742022 C 17 15 13 2.051507419393 34.29693944 359.73521055 ************************************************************ * 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 ... 8.021e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19498 ( 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 ... 19498 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 89.50 (69.92%) Average number of basis functions per batch ... 219.15 (71.15%) Average number of large shells per batch ... 70.95 (79.27%) Average number of large basis fcns per batch ... 170.45 (77.78%) Maximum spatial batch extension ... 12.83, 14.27, 14.61 au Average spatial batch extension ... 0.36, 0.35, 0.36 au Time for grid setup = 0.077 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7242 ( 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 ... 7242 Total number of batches ... 122 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 91.35 (71.37%) Average number of basis functions per batch ... 224.06 (72.75%) Average number of large shells per batch ... 73.18 (80.10%) Average number of large basis fcns per batch ... 176.35 (78.71%) Maximum spatial batch extension ... 10.39, 13.81, 14.38 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 ... 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9225 ( 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 ... 9225 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 512 Average number of shells per batch ... 91.10 (71.17%) Average number of basis functions per batch ... 224.50 (72.89%) Average number of large shells per batch ... 73.20 (80.35%) Average number of large basis fcns per batch ... 176.60 (78.66%) Maximum spatial batch extension ... 9.93, 14.91, 15.63 au Average spatial batch extension ... 0.41, 0.52, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16976 ( 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 ... 16976 Total number of batches ... 273 Average number of points per batch ... 62 Average number of grid points per atom ... 943 Average number of shells per batch ... 90.08 (70.38%) Average number of basis functions per batch ... 219.81 (71.37%) Average number of large shells per batch ... 71.86 (79.77%) Average number of large basis fcns per batch ... 172.64 (78.54%) Maximum spatial batch extension ... 13.05, 13.95, 14.00 au Average spatial batch extension ... 0.35, 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 = 0.283 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 559 GEPOL Volume ... 1010.8139 GEPOL Surface-area ... 569.5409 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 -310.2719803909 0.000000000000 0.00032655 0.00000987 0.0026934 0.004409530 1 -310.2721205804 -0.000140189479 0.00048173 0.00001742 0.0024434 0.003981053 2 -310.2723468990 -0.000226318562 0.00078669 0.00002779 0.0019562 0.003193691 3 -310.2726078209 -0.000260921891 0.00120520 0.00004174 0.0011718 0.001917650 *** 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 -310.27275513 -0.0001473127 0.000032 0.000032 0.000014 0.000001 *** Restarting incremental Fock matrix formation *** 5 -310.27275516 -0.0000000228 0.000006 0.000027 0.000007 0.000000 6 -310.27275515 0.0000000017 0.000010 0.000019 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75876 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75876 Total number of batches ... 1195 Average number of points per batch ... 63 Average number of grid points per atom ... 4215 Average number of shells per batch ... 85.01 (66.41%) Average number of basis functions per batch ... 206.77 (67.13%) Average number of large shells per batch ... 66.63 (78.38%) Average number of large basis fcns per batch ... 158.36 (76.59%) Maximum spatial batch extension ... 14.39, 14.72, 20.65 au Average spatial batch extension ... 0.23, 0.25, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000227382 Integrated number of electrons ... 58.000040748 Previous integrated no of electrons ... 57.996184223 Old exchange energy = -5.232676888 Eh New exchange energy = -5.232671423 Eh Exchange energy change after final integration = 0.000005465 Eh Total energy after final integration = -310.272977063 Eh Final COS-X integration done in = 3.200 sec Total Energy : -310.27297706 Eh -8442.95694 eV Last Energy change ... 9.2886e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -310.272977062629 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.001681910 0.001245542 0.002625594 2 C : 0.000558152 -0.005374715 -0.004427385 3 C : -0.000613525 0.002157076 0.001606517 4 H : 0.000421484 -0.000035552 0.000157838 5 H : 0.000309596 0.000010295 0.000280427 6 H : 0.000313896 0.000261979 -0.000254463 7 H : -0.001197902 0.002827183 -0.000200551 8 C : 0.001835832 -0.000414843 0.000328119 9 C : -0.000591807 -0.000501371 -0.000249836 10 H : 0.000384456 0.000072718 -0.000043629 11 C : 0.000260514 0.000095219 0.000104549 12 H : -0.000074983 0.000000255 -0.000034837 13 C : -0.000315402 0.000461565 0.000192194 14 H : -0.000014435 -0.000012299 -0.000013676 15 C : -0.000009518 -0.000594045 -0.000244749 16 H : 0.000009653 0.000016001 -0.000025238 17 H : -0.000004145 -0.000012842 -0.000069124 18 C : -0.000281312 0.000278659 -0.000014374 Difference to translation invariance: : -0.0006913535 0.0004808249 -0.0002826234 Norm of the cartesian gradient ... 0.0091243157 RMS gradient ... 0.0012416621 MAX gradient ... 0.0053747149 ------- TIMINGS ------- Total SCF gradient time ... 6.539 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 1.9%) RI-J Coulomb gradient .... 0.579 sec ( 8.9%) COSX gradient .... 3.243 sec ( 49.6%) XC gradient .... 1.833 sec ( 28.0%) CPCM gradient .... 0.357 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.347 sec ( 5.3%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.272977063 Eh Current gradient norm .... 0.009124316 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 .... 0.994196037 Lowest eigenvalues of augmented Hessian: -0.000118211 0.001933692 0.015228375 0.023872074 0.024518844 Length of the computed step .... 0.108211701 The final length of the internal step .... 0.108211701 Converting the step to cartesian space: Initial RMS(Int)= 0.0116015121 Transforming coordinates: Iter 0: RMS(Cart)= 0.0295582428 RMS(Int)= 0.0116026956 Iter 1: RMS(Cart)= 0.0004488788 RMS(Int)= 0.0002507000 Iter 2: RMS(Cart)= 0.0000114702 RMS(Int)= 0.0000047642 Iter 3: RMS(Cart)= 0.0000003377 RMS(Int)= 0.0000002059 Iter 4: RMS(Cart)= 0.0000000090 RMS(Int)= 0.0000000043 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002660751 0.0000050000 NO RMS gradient 0.0006142365 0.0001000000 NO MAX gradient 0.0023709507 0.0003000000 NO RMS step 0.0116015121 0.0020000000 NO MAX step 0.0444547479 0.0040000000 NO ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.48 Max(Dihed) 2.55 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,H 0) 1.0942 0.000096 -0.0000 1.0941 2. B(C 2,C 1) 1.5167 0.001912 0.0016 1.5183 3. B(H 3,C 2) 1.0920 0.000343 -0.0002 1.0918 4. B(H 4,C 2) 1.0925 0.000287 -0.0001 1.0924 5. B(H 5,C 2) 1.0922 0.000361 -0.0002 1.0919 6. B(H 6,C 1) 1.0948 -0.000051 0.0003 1.0950 7. B(C 7,C 1) 1.5040 -0.001764 -0.0007 1.5033 8. B(C 8,C 7) 1.3890 -0.000507 0.0002 1.3892 9. B(H 9,C 8) 1.0836 0.000389 -0.0003 1.0832 10. B(C 10,C 8) 1.3888 -0.000036 -0.0002 1.3886 11. B(H 11,C 10) 1.0842 -0.000027 -0.0000 1.0841 12. B(C 12,C 10) 1.3835 0.000221 0.0002 1.3836 13. B(H 13,C 12) 1.0839 -0.000039 -0.0000 1.0838 14. B(C 14,C 12) 1.3884 0.000530 -0.0002 1.3882 15. B(H 15,C 14) 1.0843 -0.000042 0.0000 1.0843 16. B(C 17,H 16) 1.0856 0.000050 -0.0001 1.0855 17. B(C 17,C 14) 1.3825 -0.000115 0.0002 1.3827 18. B(C 17,C 7) 1.3949 0.000121 -0.0002 1.3946 19. A(H 6,C 1,C 7) 107.13 -0.000411 0.40 107.53 20. A(H 0,C 1,C 7) 106.88 -0.000658 0.48 107.36 21. A(H 0,C 1,C 2) 109.51 0.001137 -0.27 109.24 22. A(H 0,C 1,H 6) 107.45 0.001193 -0.36 107.09 23. A(C 2,C 1,H 6) 109.70 0.001286 -0.36 109.34 24. A(C 2,C 1,C 7) 115.82 -0.002371 0.14 115.96 25. A(C 1,C 2,H 4) 111.87 0.000356 -0.22 111.65 26. A(H 4,C 2,H 5) 107.96 -0.000138 0.17 108.13 27. A(H 3,C 2,H 5) 107.24 -0.000290 0.28 107.51 28. A(C 1,C 2,H 3) 110.16 0.000310 -0.29 109.86 29. A(C 1,C 2,H 5) 111.88 0.000117 -0.18 111.70 30. A(H 3,C 2,H 4) 107.52 -0.000410 0.30 107.82 31. A(C 1,C 7,C 8) 123.29 -0.000399 -0.05 123.24 32. A(C 8,C 7,C 17) 117.75 0.000046 0.02 117.77 33. A(C 1,C 7,C 17) 118.96 0.000352 0.03 118.99 34. A(C 7,C 8,C 10) 121.08 0.000198 -0.01 121.07 35. A(C 7,C 8,H 9) 119.90 -0.000277 0.01 119.91 36. A(H 9,C 8,C 10) 119.02 0.000080 0.00 119.02 37. A(H 11,C 10,C 12) 120.00 0.000013 0.03 120.03 38. A(C 8,C 10,C 12) 120.43 -0.000059 0.00 120.43 39. A(C 8,C 10,H 11) 119.57 0.000046 -0.03 119.54 40. A(H 13,C 12,C 14) 120.37 0.000084 -0.01 120.36 41. A(C 10,C 12,C 14) 119.19 -0.000147 0.01 119.20 42. A(C 10,C 12,H 13) 120.44 0.000063 0.00 120.44 43. A(H 15,C 14,C 17) 119.73 0.000022 -0.02 119.72 44. A(C 12,C 14,C 17) 120.06 -0.000070 0.00 120.06 45. A(C 12,C 14,H 15) 120.20 0.000048 0.02 120.22 46. A(C 14,C 17,H 16) 119.44 0.000007 0.01 119.45 47. A(C 7,C 17,H 16) 119.07 -0.000038 0.00 119.07 48. A(C 7,C 17,C 14) 121.49 0.000031 -0.01 121.47 49. D(H 4,C 2,C 1,H 0) -60.66 0.001541 -0.47 -61.13 50. D(H 4,C 2,C 1,H 6) -178.36 -0.001335 0.38 -177.99 51. D(H 3,C 2,C 1,H 6) -58.83 -0.001412 0.41 -58.42 52. D(H 3,C 2,C 1,H 0) 58.87 0.001464 -0.44 58.43 53. D(H 4,C 2,C 1,C 7) 60.24 -0.000108 0.04 60.28 54. D(H 3,C 2,C 1,C 7) 179.77 -0.000185 0.07 179.84 55. D(H 5,C 2,C 1,H 6) 60.35 -0.001494 0.45 60.80 56. D(H 5,C 2,C 1,C 7) -61.04 -0.000267 0.10 -60.94 57. D(H 5,C 2,C 1,H 0) 178.05 0.001382 -0.40 177.65 58. D(C 17,C 7,C 1,C 2) -174.01 0.000071 2.32 -171.70 59. D(C 17,C 7,C 1,H 0) -51.70 -0.000537 2.40 -49.30 60. D(C 8,C 7,C 1,H 6) -116.38 0.000296 2.54 -113.84 61. D(C 8,C 7,C 1,C 2) 6.38 0.000045 2.46 8.84 62. D(C 17,C 7,C 1,H 6) 63.23 0.000322 2.39 65.62 63. D(C 8,C 7,C 1,H 0) 128.69 -0.000562 2.55 131.24 64. D(C 10,C 8,C 7,C 1) 179.41 0.000068 -0.28 179.13 65. D(H 9,C 8,C 7,C 17) 179.91 0.000042 -0.14 179.77 66. D(H 9,C 8,C 7,C 1) -0.48 0.000069 -0.28 -0.76 67. D(C 10,C 8,C 7,C 17) -0.20 0.000042 -0.13 -0.33 68. D(C 12,C 10,C 8,H 9) -179.97 -0.000019 0.07 -179.90 69. D(C 12,C 10,C 8,C 7) 0.13 -0.000018 0.06 0.20 70. D(H 11,C 10,C 8,H 9) -0.00 -0.000013 0.04 0.04 71. D(H 11,C 10,C 8,C 7) -179.89 -0.000012 0.04 -179.86 72. D(C 14,C 12,C 10,H 11) -180.00 -0.000016 0.06 -179.94 73. D(C 14,C 12,C 10,C 8) -0.03 -0.000010 0.03 0.00 74. D(H 13,C 12,C 10,H 11) -0.14 -0.000003 0.01 -0.12 75. D(H 13,C 12,C 10,C 8) 179.83 0.000004 -0.01 179.82 76. D(C 17,C 14,C 12,H 13) -179.87 -0.000000 -0.01 -179.88 77. D(C 17,C 14,C 12,C 10) -0.01 0.000014 -0.05 -0.06 78. D(H 15,C 14,C 12,H 13) 0.05 0.000013 -0.03 0.01 79. D(H 15,C 14,C 12,C 10) 179.91 0.000027 -0.08 179.83 80. D(H 16,C 17,C 14,C 12) 179.83 0.000004 -0.01 179.82 81. D(C 7,C 17,C 14,H 15) -179.98 -0.000001 0.00 -179.98 82. D(C 7,C 17,C 14,C 12) -0.06 0.000012 -0.02 -0.08 83. D(H 16,C 17,C 7,C 8) -179.73 -0.000032 0.10 -179.63 84. D(H 16,C 17,C 7,C 1) 0.64 -0.000054 0.24 0.88 85. D(C 14,C 17,C 7,C 8) 0.16 -0.000039 0.11 0.28 86. D(H 16,C 17,C 14,H 15) -0.09 -0.000009 0.02 -0.07 87. D(C 14,C 17,C 7,C 1) -179.47 -0.000061 0.25 -179.21 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.504980 -0.712840 -0.291876 C -0.295628 0.306858 -0.628781 C 1.015014 0.774810 -0.021741 H 1.821348 0.099193 -0.314000 H 0.970904 0.790156 1.069689 H 1.284347 1.775771 -0.365040 H -0.198112 0.271606 -1.718910 C -1.504211 1.141750 -0.308944 C -1.432439 2.368963 0.338073 H -0.471349 2.760564 0.648484 C -2.577330 3.111438 0.595435 H -2.492351 4.067256 1.099960 C -3.820100 2.638065 0.213457 H -4.714138 3.216048 0.416807 C -3.908954 1.411459 -0.430420 H -4.874710 1.023435 -0.734613 H -2.845989 -0.281269 -1.186016 C -2.764720 0.678029 -0.684514 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.954274 -1.347073 -0.551566 1 C 6.0000 0 12.011 -0.558657 0.579877 -1.188225 2 C 6.0000 0 12.011 1.918099 1.464178 -0.041085 3 H 1.0000 0 1.008 3.441850 0.187447 -0.593374 4 H 1.0000 0 1.008 1.834742 1.493179 2.021420 5 H 1.0000 0 1.008 2.427064 3.355721 -0.689825 6 H 1.0000 0 1.008 -0.374378 0.513261 -3.248268 7 C 6.0000 0 12.011 -2.842547 2.157594 -0.583819 8 C 6.0000 0 12.011 -2.706918 4.476691 0.638865 9 H 1.0000 0 1.008 -0.890720 5.216710 1.225457 10 C 6.0000 0 12.011 -4.870447 5.879765 1.125210 11 H 1.0000 0 1.008 -4.709861 7.686001 2.078623 12 C 6.0000 0 12.011 -7.218943 4.985220 0.403376 13 H 1.0000 0 1.008 -8.908430 6.077450 0.787651 14 C 6.0000 0 12.011 -7.386853 2.667271 -0.813376 15 H 1.0000 0 1.008 -9.211868 1.934011 -1.388218 16 H 1.0000 0 1.008 -5.378141 -0.531521 -2.241245 17 C 6.0000 0 12.011 -5.224564 1.281289 -1.293543 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094128555644 0.00000000 0.00000000 C 2 1 0 1.518308505682 109.22625774 0.00000000 H 3 2 1 1.091809771598 109.86318456 58.43523323 H 3 2 1 1.092429481198 111.64914373 298.87168670 H 3 2 1 1.091932763437 111.70018215 177.65346977 H 2 1 3 1.095048587422 107.07209072 118.28700698 C 2 1 3 1.503334048847 107.35215552 233.50982100 C 8 2 1 1.389184612113 123.24108099 131.24363188 H 9 8 2 1.083236539774 119.91170406 359.23646677 C 9 8 2 1.388624685255 121.06877176 179.13337954 H 11 9 8 1.084138559956 119.53939620 180.14405140 C 11 9 8 1.383642908187 120.42727549 0.19936971 H 13 11 9 1.083844493075 120.44126925 179.82043797 C 13 11 9 1.388176825510 119.19870738 0.00000000 H 15 13 11 1.084334374188 120.22016211 179.83422745 H 15 13 11 2.136854465144 146.31810301 0.08539330 C 17 15 13 1.085523802550 34.29324453 359.72015943 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067603325469 0.00000000 0.00000000 C 2 1 0 2.869187262542 109.22625774 0.00000000 H 3 2 1 2.063221458660 109.86318456 58.43523323 H 3 2 1 2.064392540086 111.64914373 298.87168670 H 3 2 1 2.063453879552 111.70018215 177.65346977 H 2 1 3 2.069341933565 107.07209072 118.28700698 C 2 1 3 2.840889640120 107.35215552 233.50982100 C 8 2 1 2.625178466351 123.24108099 131.24363188 H 9 8 2 2.047020398430 119.91170406 359.23646677 C 9 8 2 2.624120357934 121.06877176 179.13337954 H 11 9 8 2.048724969541 119.53939620 180.14405140 C 11 9 8 2.614706163616 120.42727549 0.19936971 H 13 11 9 2.048169263670 120.44126925 179.82043797 C 13 11 9 2.623274025671 119.19870738 0.00000000 H 15 13 11 2.049095004813 120.22016211 179.83422745 H 15 13 11 4.038069727168 146.31810301 0.08539330 C 17 15 13 2.051342698672 34.29324453 359.72015943 ************************************************************ * 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 ... 8.028e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19493 ( 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 ... 19493 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 89.76 (70.12%) Average number of basis functions per batch ... 219.41 (71.24%) Average number of large shells per batch ... 71.37 (79.51%) Average number of large basis fcns per batch ... 171.17 (78.01%) Maximum spatial batch extension ... 11.50, 18.63, 15.22 au Average spatial batch extension ... 0.34, 0.39, 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7242 ( 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 ... 7242 Total number of batches ... 121 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 92.06 (71.92%) Average number of basis functions per batch ... 226.41 (73.51%) Average number of large shells per batch ... 74.12 (80.51%) Average number of large basis fcns per batch ... 178.94 (79.03%) Maximum spatial batch extension ... 8.82, 13.77, 17.35 au Average spatial batch extension ... 0.43, 0.52, 0.61 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9221 ( 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 ... 9221 Total number of batches ... 150 Average number of points per batch ... 61 Average number of grid points per atom ... 512 Average number of shells per batch ... 91.35 (71.37%) Average number of basis functions per batch ... 224.45 (72.87%) Average number of large shells per batch ... 73.05 (79.97%) Average number of large basis fcns per batch ... 175.15 (78.04%) Maximum spatial batch extension ... 9.21, 14.91, 16.61 au Average spatial batch extension ... 0.41, 0.48, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16980 ( 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 ... 16980 Total number of batches ... 276 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 90.53 (70.72%) Average number of basis functions per batch ... 221.69 (71.98%) Average number of large shells per batch ... 72.28 (79.84%) Average number of large basis fcns per batch ... 173.94 (78.46%) Maximum spatial batch extension ... 11.15, 13.95, 14.73 au Average spatial batch extension ... 0.34, 0.33, 0.36 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 551 GEPOL Volume ... 1010.8399 GEPOL Surface-area ... 569.4797 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 -310.2720865222 0.000000000000 0.00030413 0.00000934 0.0027412 0.004105680 1 -310.2722165930 -0.000130070861 0.00062197 0.00001728 0.0024876 0.003709483 2 -310.2724297520 -0.000213159020 0.00100869 0.00002762 0.0019869 0.002968479 3 -310.2726731823 -0.000243430254 0.00151303 0.00004139 0.0011905 0.001780884 *** 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 -310.27281022 -0.0001370396 0.000015 0.000015 0.000007 0.000000 *** Restarting incremental Fock matrix formation *** 5 -310.27281023 -0.0000000083 0.000005 0.000021 0.000008 0.000000 6 -310.27281023 -0.0000000022 0.000009 0.000016 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75894 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75894 Total number of batches ... 1195 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Average number of shells per batch ... 85.03 (66.43%) Average number of basis functions per batch ... 206.76 (67.13%) Average number of large shells per batch ... 66.68 (78.42%) Average number of large basis fcns per batch ... 158.72 (76.76%) Maximum spatial batch extension ... 12.26, 13.44, 15.44 au Average spatial batch extension ... 0.22, 0.24, 0.23 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000227005 Integrated number of electrons ... 58.000003953 Previous integrated no of electrons ... 57.996258624 Old exchange energy = -5.232672266 Eh New exchange energy = -5.232666069 Eh Exchange energy change after final integration = 0.000006197 Eh Total energy after final integration = -310.273031033 Eh Final COS-X integration done in = 3.178 sec Total Energy : -310.27303103 Eh -8442.95841 eV Last Energy change ... 6.8903e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -310.273031033067 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.000915579 0.000872841 0.002216160 2 C : -0.001022254 -0.004439502 -0.004300791 3 C : 0.000956682 0.002192904 0.001989677 4 H : 0.000077779 -0.000346378 -0.000126580 5 H : -0.000101110 -0.000055697 0.000182483 6 H : -0.000231589 0.000297495 -0.000350421 7 H : -0.000549643 0.002179643 -0.000006530 8 C : 0.001583326 -0.000055911 0.000332619 9 C : -0.000382011 -0.000324333 -0.000123094 10 H : 0.000201265 0.000032725 -0.000084007 11 C : 0.000203438 0.000126005 0.000131475 12 H : -0.000012090 -0.000000391 -0.000044395 13 C : -0.000292482 0.000401792 0.000146717 14 H : -0.000022390 -0.000021784 -0.000022982 15 C : -0.000070246 -0.000476171 -0.000152924 16 H : 0.000026576 -0.000018094 -0.000028897 17 H : 0.000005044 -0.000003114 -0.000067116 18 C : -0.000092294 0.000142839 -0.000047396 Difference to translation invariance: : -0.0006375771 0.0005048702 -0.0003560046 Norm of the cartesian gradient ... 0.0080328628 RMS gradient ... 0.0010931342 MAX gradient ... 0.0044395025 ------- TIMINGS ------- Total SCF gradient time ... 6.575 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 1.9%) RI-J Coulomb gradient .... 0.582 sec ( 8.8%) COSX gradient .... 3.233 sec ( 49.2%) XC gradient .... 1.766 sec ( 26.9%) CPCM gradient .... 0.354 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.011 sec ( 0.2%) Potential .... 0.343 sec ( 5.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.273031033 Eh Current gradient norm .... 0.008032863 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 .... 0.963851294 Lowest eigenvalues of augmented Hessian: -0.000218582 0.001293936 0.015058157 0.023131677 0.024508883 Length of the computed step .... 0.276433481 The final length of the internal step .... 0.276433481 Converting the step to cartesian space: Initial RMS(Int)= 0.0296367800 Transforming coordinates: Iter 0: RMS(Cart)= 0.0764719054 RMS(Int)= 0.0296565981 Iter 1: RMS(Cart)= 0.0029766857 RMS(Int)= 0.0016411881 Iter 2: RMS(Cart)= 0.0002003238 RMS(Int)= 0.0000818605 Iter 3: RMS(Cart)= 0.0000149158 RMS(Int)= 0.0000088990 Iter 4: RMS(Cart)= 0.0000010615 RMS(Int)= 0.0000004951 Iter 5: RMS(Cart)= 0.0000000774 RMS(Int)= 0.0000000513 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000539704 0.0000050000 NO RMS gradient 0.0005214224 0.0001000000 NO MAX gradient 0.0024101700 0.0003000000 NO RMS step 0.0296367800 0.0020000000 NO MAX step 0.1214852720 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 1.04 Max(Dihed) 6.96 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,H 0) 1.0941 0.000080 -0.0001 1.0940 2. B(C 2,C 1) 1.5183 0.001998 -0.0007 1.5177 3. B(H 3,C 2) 1.0918 0.000354 -0.0008 1.0910 4. B(H 4,C 2) 1.0924 0.000210 -0.0001 1.0923 5. B(H 5,C 2) 1.0919 0.000274 -0.0005 1.0914 6. B(H 6,C 1) 1.0950 -0.000127 0.0011 1.0961 7. B(C 7,C 1) 1.5033 -0.001436 -0.0000 1.5033 8. B(C 8,C 7) 1.3892 -0.000358 0.0005 1.3896 9. B(H 9,C 8) 1.0832 0.000201 -0.0005 1.0828 10. B(C 10,C 8) 1.3886 -0.000056 -0.0002 1.3884 11. B(H 11,C 10) 1.0841 -0.000025 -0.0000 1.0841 12. B(C 12,C 10) 1.3836 0.000239 0.0001 1.3838 13. B(H 13,C 12) 1.0838 -0.000036 0.0000 1.0839 14. B(C 14,C 12) 1.3882 0.000508 -0.0009 1.3873 15. B(H 15,C 14) 1.0843 -0.000044 0.0001 1.0844 16. B(C 17,H 16) 1.0855 0.000037 -0.0002 1.0853 17. B(C 17,C 14) 1.3827 -0.000026 0.0005 1.3831 18. B(C 17,C 7) 1.3946 -0.000011 -0.0005 1.3941 19. A(H 6,C 1,C 7) 107.53 0.000101 0.50 108.04 20. A(H 0,C 1,C 7) 107.35 -0.000055 0.66 108.01 21. A(H 0,C 1,C 2) 109.23 0.000724 -0.36 108.87 22. A(H 0,C 1,H 6) 107.07 0.000969 -1.04 106.03 23. A(C 2,C 1,H 6) 109.33 0.000896 -0.57 108.76 24. A(C 2,C 1,C 7) 115.96 -0.002410 0.70 116.66 25. A(C 1,C 2,H 4) 111.65 -0.000015 -0.31 111.34 26. A(H 4,C 2,H 5) 108.13 0.000273 0.15 108.28 27. A(H 3,C 2,H 5) 107.51 0.000309 0.31 107.82 28. A(C 1,C 2,H 3) 109.86 -0.000226 -0.38 109.49 29. A(C 1,C 2,H 5) 111.70 -0.000402 -0.14 111.56 30. A(H 3,C 2,H 4) 107.82 0.000096 0.40 108.21 31. A(C 1,C 7,C 8) 123.24 -0.000371 -0.10 123.14 32. A(C 8,C 7,C 17) 117.77 0.000097 0.08 117.84 33. A(C 1,C 7,C 17) 118.99 0.000275 0.02 119.01 34. A(C 7,C 8,C 10) 121.07 0.000180 -0.08 120.99 35. A(C 7,C 8,H 9) 119.91 -0.000233 0.07 119.99 36. A(H 9,C 8,C 10) 119.02 0.000053 0.00 119.02 37. A(H 11,C 10,C 12) 120.03 0.000094 0.03 120.06 38. A(C 8,C 10,C 12) 120.43 -0.000089 0.01 120.44 39. A(C 8,C 10,H 11) 119.54 -0.000005 -0.04 119.50 40. A(H 13,C 12,C 14) 120.36 0.000063 -0.03 120.33 41. A(C 10,C 12,C 14) 119.20 -0.000126 0.04 119.24 42. A(C 10,C 12,H 13) 120.44 0.000062 -0.01 120.43 43. A(H 15,C 14,C 17) 119.72 -0.000024 -0.01 119.70 44. A(C 12,C 14,C 17) 120.06 -0.000037 -0.01 120.06 45. A(C 12,C 14,H 15) 120.22 0.000062 0.02 120.24 46. A(C 14,C 17,H 16) 119.45 0.000038 0.02 119.48 47. A(C 7,C 17,H 16) 119.07 -0.000013 0.02 119.09 48. A(C 7,C 17,C 14) 121.47 -0.000025 -0.04 121.43 49. D(H 4,C 2,C 1,H 0) -61.13 0.001111 -0.98 -62.11 50. D(H 4,C 2,C 1,H 6) -177.99 -0.000976 0.80 -177.19 51. D(H 3,C 2,C 1,H 6) -58.43 -0.001015 0.86 -57.57 52. D(H 3,C 2,C 1,H 0) 58.44 0.001072 -0.92 57.52 53. D(H 4,C 2,C 1,C 7) 60.28 -0.000097 0.08 60.36 54. D(H 3,C 2,C 1,C 7) 179.84 -0.000136 0.14 179.98 55. D(H 5,C 2,C 1,H 6) 60.79 -0.001034 0.91 61.70 56. D(H 5,C 2,C 1,C 7) -60.94 -0.000155 0.19 -60.74 57. D(H 5,C 2,C 1,H 0) 177.65 0.001053 -0.87 176.79 58. D(C 17,C 7,C 1,C 2) -171.70 0.000068 5.90 -165.80 59. D(C 17,C 7,C 1,H 0) -49.30 -0.000668 6.40 -42.90 60. D(C 8,C 7,C 1,H 6) -113.84 0.000430 6.35 -107.49 61. D(C 8,C 7,C 1,C 2) 8.84 0.000022 6.47 15.31 62. D(C 17,C 7,C 1,H 6) 65.62 0.000476 5.79 71.40 63. D(C 8,C 7,C 1,H 0) 131.24 -0.000715 6.96 138.20 64. D(C 10,C 8,C 7,C 1) 179.13 0.000081 -0.83 178.30 65. D(H 9,C 8,C 7,C 17) 179.77 0.000029 -0.26 179.51 66. D(H 9,C 8,C 7,C 1) -0.76 0.000076 -0.82 -1.58 67. D(C 10,C 8,C 7,C 17) -0.33 0.000034 -0.27 -0.61 68. D(C 12,C 10,C 8,H 9) -179.90 -0.000011 0.13 -179.78 69. D(C 12,C 10,C 8,C 7) 0.20 -0.000016 0.14 0.34 70. D(H 11,C 10,C 8,H 9) 0.04 -0.000001 0.05 0.09 71. D(H 11,C 10,C 8,C 7) -179.86 -0.000006 0.06 -179.80 72. D(C 14,C 12,C 10,H 11) -179.94 -0.000013 0.11 -179.83 73. D(C 14,C 12,C 10,C 8) 0.00 -0.000003 0.03 0.04 74. D(H 13,C 12,C 10,H 11) -0.12 -0.000003 0.04 -0.09 75. D(H 13,C 12,C 10,C 8) 179.82 0.000006 -0.04 179.78 76. D(C 17,C 14,C 12,H 13) -179.88 -0.000006 0.02 -179.86 77. D(C 17,C 14,C 12,C 10) -0.06 0.000003 -0.06 -0.12 78. D(H 15,C 14,C 12,H 13) 0.01 0.000011 -0.09 -0.07 79. D(H 15,C 14,C 12,C 10) 179.83 0.000021 -0.16 179.67 80. D(H 16,C 17,C 14,C 12) 179.82 0.000009 -0.04 179.78 81. D(C 7,C 17,C 14,H 15) -179.98 -0.000000 0.02 -179.96 82. D(C 7,C 17,C 14,C 12) -0.08 0.000017 -0.08 -0.17 83. D(H 16,C 17,C 7,C 8) -179.63 -0.000027 0.20 -179.43 84. D(H 16,C 17,C 7,C 1) 0.88 -0.000068 0.74 1.62 85. D(C 14,C 17,C 7,C 8) 0.28 -0.000035 0.25 0.52 86. D(H 16,C 17,C 14,H 15) -0.07 -0.000009 0.07 -0.01 87. D(C 14,C 17,C 7,C 1) -179.21 -0.000077 0.79 -178.43 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.504450 -0.705341 -0.410794 C -0.288325 0.338424 -0.657313 C 1.012946 0.741007 0.011943 H 1.811910 0.073746 -0.314790 H 0.937251 0.676054 1.099701 H 1.300681 1.760465 -0.251031 H -0.150227 0.370424 -1.744233 C -1.502618 1.157120 -0.317960 C -1.432617 2.399684 0.300299 H -0.471426 2.809660 0.583852 C -2.581682 3.133769 0.561888 H -2.498746 4.102046 1.042393 C -3.825609 2.635848 0.216111 H -4.722804 3.207473 0.423657 C -3.912151 1.393332 -0.394842 H -4.879014 0.985208 -0.667824 H -2.842737 -0.305097 -1.129573 C -2.763783 0.667467 -0.654435 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.953273 -1.332901 -0.776289 1 C 6.0000 0 12.011 -0.544855 0.639529 -1.242141 2 C 6.0000 0 12.011 1.914191 1.400300 0.022569 3 H 1.0000 0 1.008 3.424014 0.139360 -0.594868 4 H 1.0000 0 1.008 1.771148 1.277557 2.078134 5 H 1.0000 0 1.008 2.457931 3.326797 -0.474380 6 H 1.0000 0 1.008 -0.283888 0.699999 -3.296123 7 C 6.0000 0 12.011 -2.839537 2.186640 -0.600857 8 C 6.0000 0 12.011 -2.707253 4.534746 0.567483 9 H 1.0000 0 1.008 -0.890865 5.309488 1.103320 10 C 6.0000 0 12.011 -4.878672 5.921966 1.061815 11 H 1.0000 0 1.008 -4.721945 7.751743 1.969837 12 C 6.0000 0 12.011 -7.229354 4.981031 0.408391 13 H 1.0000 0 1.008 -8.924807 6.061246 0.800595 14 C 6.0000 0 12.011 -7.392894 2.633017 -0.746143 15 H 1.0000 0 1.008 -9.220000 1.861773 -1.262004 16 H 1.0000 0 1.008 -5.371994 -0.576550 -2.134584 17 C 6.0000 0 12.011 -5.222792 1.261330 -1.236703 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094041737882 0.00000000 0.00000000 C 2 1 0 1.517656543727 108.85003268 0.00000000 H 3 2 1 1.091024756258 109.48734919 57.51768019 H 3 2 1 1.092321453485 111.34280221 297.89496324 H 3 2 1 1.091440592156 111.56529745 176.78820505 H 2 1 3 1.096125472687 106.03212102 116.84507425 C 2 1 3 1.503306900016 108.00713394 232.45520389 C 8 2 1 1.389644055917 123.14083785 138.21433460 H 9 8 2 1.082760594159 119.98633670 358.41631162 C 9 8 2 1.388402580909 120.99081888 178.29982306 H 11 9 8 1.084122778897 119.49988893 180.20364368 C 11 9 8 1.383778385248 120.44054917 0.33742130 H 13 11 9 1.083877065858 120.43028586 179.77730628 C 13 11 9 1.387299049202 119.23518763 0.03543089 H 15 13 11 1.084393291557 120.23623002 179.66892918 H 15 13 11 2.137320652083 146.29419589 0.05414136 C 17 15 13 1.085297462542 34.28885453 359.66162291 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067439263676 0.00000000 0.00000000 C 2 1 0 2.867955232997 108.85003268 0.00000000 H 3 2 1 2.061737994655 109.48734919 57.51768019 H 3 2 1 2.064188397293 111.34280221 297.89496324 H 3 2 1 2.062523810619 111.56529745 176.78820505 H 2 1 3 2.071376951793 106.03212102 116.84507425 C 2 1 3 2.840838336264 108.00713394 232.45520389 C 8 2 1 2.626046689315 123.14083785 138.21433460 H 9 8 2 2.046120991563 119.98633670 358.41631162 C 9 8 2 2.623700641547 120.99081888 178.29982306 H 11 9 8 2.048695147662 119.49988893 180.20364368 C 11 9 8 2.614962178158 120.44054917 0.33742130 H 13 11 9 2.048230817310 120.43028586 179.77730628 C 13 11 9 2.621615268841 119.23518763 0.03543089 H 15 13 11 2.049206342503 120.23623002 179.66892918 H 15 13 11 4.038950692811 146.29419589 0.05414136 C 17 15 13 2.050914978044 34.28885453 359.66162291 ************************************************************ * 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 ... 8.044e-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 ... 0.009 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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19518 ( 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 ... 19518 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 89.51 (69.93%) Average number of basis functions per batch ... 219.17 (71.16%) Average number of large shells per batch ... 71.32 (79.67%) Average number of large basis fcns per batch ... 171.22 (78.12%) Maximum spatial batch extension ... 11.51, 16.68, 14.87 au Average spatial batch extension ... 0.32, 0.36, 0.35 au Time for grid setup = 0.080 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7253 ( 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 ... 7253 Total number of batches ... 123 Average number of points per batch ... 58 Average number of grid points per atom ... 403 Average number of shells per batch ... 92.53 (72.29%) Average number of basis functions per batch ... 227.59 (73.89%) Average number of large shells per batch ... 75.00 (81.06%) Average number of large basis fcns per batch ... 181.47 (79.74%) Maximum spatial batch extension ... 8.80, 13.66, 20.30 au Average spatial batch extension ... 0.43, 0.56, 0.65 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9242 ( 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 ... 9242 Total number of batches ... 154 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 90.76 (70.91%) Average number of basis functions per batch ... 222.86 (72.36%) Average number of large shells per batch ... 72.33 (79.70%) Average number of large basis fcns per batch ... 174.05 (78.10%) Maximum spatial batch extension ... 9.21, 14.91, 18.42 au Average spatial batch extension ... 0.38, 0.49, 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 ... 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 16994 ( 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 ... 16994 Total number of batches ... 273 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 90.14 (70.42%) Average number of basis functions per batch ... 220.53 (71.60%) Average number of large shells per batch ... 72.06 (79.94%) Average number of large basis fcns per batch ... 173.33 (78.60%) Maximum spatial batch extension ... 11.01, 16.33, 14.37 au Average spatial batch extension ... 0.34, 0.36, 0.36 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 = 0.294 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 539 GEPOL Volume ... 1010.8960 GEPOL Surface-area ... 570.0406 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 -310.2680195723 0.000000000000 0.00126535 0.00002875 0.0067401 0.010565150 1 -310.2688818007 -0.000862228407 0.00182679 0.00004623 0.0061176 0.009544996 2 -310.2702940416 -0.001412240918 0.00294345 0.00007385 0.0048880 0.007640572 3 -310.2719088031 -0.001614761413 0.00440879 0.00011068 0.0029272 0.004585235 *** 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 -310.27281886 -0.0009100550 0.000053 0.000053 0.000057 0.000001 *** Restarting incremental Fock matrix formation *** 5 -310.27281897 -0.0000001163 0.000018 0.000078 0.000104 0.000002 6 -310.27281895 0.0000000217 0.000035 0.000060 0.000031 0.000001 7 -310.27281898 -0.0000000271 0.000005 0.000016 0.000006 0.000000 8 -310.27281897 0.0000000050 0.000006 0.000009 0.000005 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75867 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75867 Total number of batches ... 1194 Average number of points per batch ... 63 Average number of grid points per atom ... 4215 Average number of shells per batch ... 85.38 (66.70%) Average number of basis functions per batch ... 207.67 (67.42%) Average number of large shells per batch ... 66.99 (78.46%) Average number of large basis fcns per batch ... 159.82 (76.96%) Maximum spatial batch extension ... 10.78, 20.07, 26.17 au Average spatial batch extension ... 0.21, 0.24, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000242690 Integrated number of electrons ... 57.999966092 Previous integrated no of electrons ... 57.996433092 Old exchange energy = -5.232755339 Eh New exchange energy = -5.232749825 Eh Exchange energy change after final integration = 0.000005514 Eh Total energy after final integration = -310.273056159 Eh Final COS-X integration done in = 3.205 sec Total Energy : -310.27305616 Eh -8442.95909 eV Last Energy change ... -8.0982e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7184e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -310.273056158822 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : 0.000300569 0.000292324 0.001065352 2 C : -0.001716801 -0.001704729 -0.002709083 3 C : 0.002737112 0.001044343 0.001794836 4 H : -0.000568565 -0.000487461 -0.000508061 5 H : -0.000677867 -0.000109187 -0.000121898 6 H : -0.000982006 0.000192086 -0.000383845 7 H : 0.000396454 0.000691455 0.000172553 8 C : 0.000136686 0.000638912 0.000464007 9 C : 0.000202542 0.000001443 0.000100054 10 H : -0.000238768 -0.000028868 -0.000043988 11 C : -0.000259433 0.000128428 0.000055719 12 H : 0.000069122 0.000010552 -0.000055766 13 C : 0.000013015 0.000033579 0.000017053 14 H : -0.000059534 -0.000037533 -0.000026323 15 C : -0.000107930 0.000014759 0.000042088 16 H : 0.000010071 -0.000078700 -0.000016578 17 H : -0.000044003 0.000013316 -0.000030167 18 C : 0.000258468 -0.000165621 -0.000246720 Difference to translation invariance: : -0.0005308674 0.0004491004 -0.0004307644 Norm of the cartesian gradient ... 0.0055190296 RMS gradient ... 0.0007510448 MAX gradient ... 0.0027371123 ------- TIMINGS ------- Total SCF gradient time ... 6.576 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 1.9%) RI-J Coulomb gradient .... 0.581 sec ( 8.8%) COSX gradient .... 3.241 sec ( 49.3%) XC gradient .... 1.808 sec ( 27.5%) CPCM gradient .... 0.348 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.1%) Potential .... 0.338 sec ( 5.1%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.273056159 Eh Current gradient norm .... 0.005519030 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 .... 0.993702933 Lowest eigenvalues of augmented Hessian: -0.000054167 0.001145477 0.014953305 0.023077722 0.024506894 Length of the computed step .... 0.112756817 The final length of the internal step .... 0.112756817 Converting the step to cartesian space: Initial RMS(Int)= 0.0120887997 Transforming coordinates: Iter 0: RMS(Cart)= 0.0309446124 RMS(Int)= 0.9525570045 Iter 1: RMS(Cart)= 0.0004814186 RMS(Int)= 0.0002721112 Iter 2: RMS(Cart)= 0.0000136654 RMS(Int)= 0.0000057693 Iter 3: RMS(Cart)= 0.0000003953 RMS(Int)= 0.0000002572 Iter 4: RMS(Cart)= 0.0000000121 RMS(Int)= 0.0000000065 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000251258 0.0000050000 NO RMS gradient 0.0003240094 0.0001000000 NO MAX gradient 0.0010696876 0.0003000000 NO RMS step 0.0120887997 0.0020000000 NO MAX step 0.0528411048 0.0040000000 NO ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.48 Max(Dihed) 3.03 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,H 0) 1.0940 -0.000053 0.0001 1.0942 2. B(C 2,C 1) 1.5177 0.001001 -0.0025 1.5151 3. B(H 3,C 2) 1.0910 0.000078 -0.0002 1.0908 4. B(H 4,C 2) 1.0923 -0.000040 0.0001 1.0924 5. B(H 5,C 2) 1.0914 -0.000044 0.0000 1.0915 6. B(H 6,C 1) 1.0961 -0.000128 0.0005 1.0967 7. B(C 7,C 1) 1.5033 0.000046 -0.0001 1.5033 8. B(C 8,C 7) 1.3896 -0.000001 0.0001 1.3898 9. B(H 9,C 8) 1.0828 -0.000200 0.0001 1.0829 10. B(C 10,C 8) 1.3884 0.000050 -0.0001 1.3883 11. B(H 11,C 10) 1.0841 -0.000005 0.0000 1.0841 12. B(C 12,C 10) 1.3838 0.000008 0.0001 1.3838 13. B(H 13,C 12) 1.0839 -0.000006 0.0000 1.0839 14. B(C 14,C 12) 1.3873 0.000128 -0.0004 1.3869 15. B(H 15,C 14) 1.0844 -0.000010 0.0000 1.0844 16. B(C 17,H 16) 1.0853 -0.000000 -0.0001 1.0852 17. B(C 17,C 14) 1.3831 0.000086 0.0001 1.3832 18. B(C 17,C 7) 1.3941 -0.000140 -0.0001 1.3940 19. A(H 6,C 1,C 7) 108.04 0.000496 -0.04 108.00 20. A(H 0,C 1,C 7) 108.01 0.000452 0.00 108.01 21. A(H 0,C 1,C 2) 108.85 -0.000240 0.08 108.93 22. A(H 0,C 1,H 6) 106.03 0.000467 -0.48 105.55 23. A(C 2,C 1,H 6) 108.75 -0.000028 -0.03 108.73 24. A(C 2,C 1,C 7) 116.65 -0.001008 0.38 117.03 25. A(C 1,C 2,H 4) 111.34 -0.000567 0.04 111.39 26. A(H 4,C 2,H 5) 108.29 0.000806 -0.12 108.16 27. A(H 3,C 2,H 5) 107.82 0.001070 -0.14 107.69 28. A(C 1,C 2,H 3) 109.49 -0.000914 0.09 109.57 29. A(C 1,C 2,H 5) 111.57 -0.001069 0.16 111.73 30. A(H 3,C 2,H 4) 108.22 0.000797 -0.06 108.15 31. A(C 1,C 7,C 8) 123.14 0.000058 -0.06 123.08 32. A(C 8,C 7,C 17) 117.84 0.000129 0.03 117.87 33. A(C 1,C 7,C 17) 119.01 -0.000186 0.03 119.04 34. A(C 7,C 8,C 10) 120.99 0.000015 -0.04 120.95 35. A(C 7,C 8,H 9) 119.99 0.000016 0.03 120.02 36. A(H 9,C 8,C 10) 119.02 -0.000031 0.01 119.03 37. A(H 11,C 10,C 12) 120.06 0.000177 -0.02 120.04 38. A(C 8,C 10,C 12) 120.44 -0.000078 0.01 120.45 39. A(C 8,C 10,H 11) 119.50 -0.000098 0.01 119.51 40. A(H 13,C 12,C 14) 120.33 -0.000023 -0.01 120.33 41. A(C 10,C 12,C 14) 119.24 0.000010 0.02 119.25 42. A(C 10,C 12,H 13) 120.43 0.000012 -0.01 120.42 43. A(H 15,C 14,C 17) 119.70 -0.000081 0.01 119.72 44. A(C 12,C 14,C 17) 120.06 0.000040 -0.01 120.05 45. A(C 12,C 14,H 15) 120.24 0.000041 -0.01 120.23 46. A(C 14,C 17,H 16) 119.48 0.000017 0.01 119.49 47. A(C 7,C 17,H 16) 119.09 0.000097 0.00 119.09 48. A(C 7,C 17,C 14) 121.43 -0.000115 -0.01 121.42 49. D(H 4,C 2,C 1,H 0) -62.11 0.000218 -0.28 -62.39 50. D(H 4,C 2,C 1,H 6) -177.20 -0.000192 0.23 -176.97 51. D(H 3,C 2,C 1,H 6) -57.58 -0.000152 0.24 -57.33 52. D(H 3,C 2,C 1,H 0) 57.52 0.000258 -0.27 57.24 53. D(H 4,C 2,C 1,C 7) 60.36 -0.000103 0.04 60.40 54. D(H 3,C 2,C 1,C 7) 179.99 -0.000063 0.05 180.04 55. D(H 5,C 2,C 1,H 6) 61.69 -0.000087 0.24 61.94 56. D(H 5,C 2,C 1,C 7) -60.74 0.000002 0.05 -60.70 57. D(H 5,C 2,C 1,H 0) 176.79 0.000324 -0.28 176.51 58. D(C 17,C 7,C 1,C 2) -165.80 0.000089 2.38 -163.42 59. D(C 17,C 7,C 1,H 0) -42.89 -0.000580 2.75 -40.15 60. D(C 8,C 7,C 1,H 6) -107.50 0.000402 2.46 -105.03 61. D(C 8,C 7,C 1,C 2) 15.31 0.000048 2.66 17.97 62. D(C 17,C 7,C 1,H 6) 71.39 0.000443 2.18 73.58 63. D(C 8,C 7,C 1,H 0) 138.21 -0.000621 3.03 141.24 64. D(C 10,C 8,C 7,C 1) 178.30 0.000031 -0.31 177.99 65. D(H 9,C 8,C 7,C 17) 179.51 -0.000008 -0.03 179.48 66. D(H 9,C 8,C 7,C 1) -1.58 0.000030 -0.31 -1.89 67. D(C 10,C 8,C 7,C 17) -0.61 -0.000006 -0.03 -0.63 68. D(C 12,C 10,C 8,H 9) -179.78 0.000031 -0.06 -179.83 69. D(C 12,C 10,C 8,C 7) 0.34 0.000029 -0.06 0.28 70. D(H 11,C 10,C 8,H 9) 0.09 0.000029 -0.06 0.03 71. D(H 11,C 10,C 8,C 7) -179.80 0.000027 -0.06 -179.86 72. D(C 14,C 12,C 10,H 11) -179.83 -0.000016 0.06 -179.77 73. D(C 14,C 12,C 10,C 8) 0.04 -0.000018 0.06 0.09 74. D(H 13,C 12,C 10,H 11) -0.09 -0.000015 0.05 -0.04 75. D(H 13,C 12,C 10,C 8) 179.78 -0.000017 0.04 179.82 76. D(C 17,C 14,C 12,H 13) -179.86 -0.000018 0.05 -179.81 77. D(C 17,C 14,C 12,C 10) -0.12 -0.000017 0.03 -0.09 78. D(H 15,C 14,C 12,H 13) -0.07 -0.000014 0.02 -0.06 79. D(H 15,C 14,C 12,C 10) 179.67 -0.000013 0.00 179.67 80. D(H 16,C 17,C 14,C 12) 179.78 -0.000003 0.01 179.79 81. D(C 7,C 17,C 14,H 15) -179.96 0.000037 -0.09 -180.05 82. D(C 7,C 17,C 14,C 12) -0.17 0.000042 -0.12 -0.29 83. D(H 16,C 17,C 7,C 8) -179.43 0.000015 -0.01 -179.44 84. D(H 16,C 17,C 7,C 1) 1.62 -0.000023 0.26 1.88 85. D(C 14,C 17,C 7,C 8) 0.52 -0.000030 0.12 0.64 86. D(H 16,C 17,C 14,H 15) -0.01 -0.000008 0.04 0.04 87. D(C 14,C 17,C 7,C 1) -178.43 -0.000068 0.39 -178.04 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.507903 -0.698572 -0.458472 C -0.284509 0.352099 -0.666892 C 1.011403 0.725405 0.023694 H 1.809865 0.063999 -0.315254 H 0.926913 0.628821 1.108573 H 1.310295 1.750072 -0.204413 H -0.135280 0.411623 -1.751718 C -1.501560 1.163488 -0.320192 C -1.433191 2.412635 0.285166 H -0.472065 2.831011 0.556945 C -2.584426 3.142481 0.548589 H -2.503734 4.115557 1.019692 C -3.828169 2.634532 0.216737 H -4.726834 3.203506 0.425305 C -3.912755 1.385870 -0.380973 H -4.879541 0.970239 -0.642774 H -2.839483 -0.314516 -1.105941 C -2.762424 0.663037 -0.641022 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.959797 -1.320109 -0.866387 1 C 6.0000 0 12.011 -0.537644 0.665370 -1.260244 2 C 6.0000 0 12.011 1.911274 1.370817 0.044774 3 H 1.0000 0 1.008 3.420150 0.120940 -0.595744 4 H 1.0000 0 1.008 1.751611 1.188300 2.094900 5 H 1.0000 0 1.008 2.476098 3.307158 -0.386285 6 H 1.0000 0 1.008 -0.255643 0.777854 -3.310267 7 C 6.0000 0 12.011 -2.837538 2.198674 -0.605075 8 C 6.0000 0 12.011 -2.708338 4.559220 0.538886 9 H 1.0000 0 1.008 -0.892074 5.349835 1.052473 10 C 6.0000 0 12.011 -4.883857 5.938429 1.036683 11 H 1.0000 0 1.008 -4.731371 7.777275 1.926939 12 C 6.0000 0 12.011 -7.234191 4.978545 0.409573 13 H 1.0000 0 1.008 -8.932422 6.053749 0.803711 14 C 6.0000 0 12.011 -7.394035 2.618916 -0.719935 15 H 1.0000 0 1.008 -9.220997 1.833487 -1.214667 16 H 1.0000 0 1.008 -5.365846 -0.594349 -2.089926 17 C 6.0000 0 12.011 -5.220225 1.252959 -1.211355 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094190157861 0.00000000 0.00000000 C 2 1 0 1.515141344035 108.92853749 0.00000000 H 3 2 1 1.090819344270 109.57576796 57.23960249 H 3 2 1 1.092442883342 111.38921438 297.60670301 H 3 2 1 1.091472214490 111.73216444 176.50775788 H 2 1 3 1.096657916165 105.56458093 116.60980178 C 2 1 3 1.503252356427 108.00282585 231.93857759 C 8 2 1 1.389784888022 123.07704328 141.24496844 H 9 8 2 1.082896034222 120.01544773 358.10587257 C 9 8 2 1.388311319466 120.95491107 177.99176224 H 11 9 8 1.084124357923 119.51095587 180.13897233 C 11 9 8 1.383847871076 120.45191909 0.27893047 H 13 11 9 1.083896331159 120.42041542 179.81795739 C 13 11 9 1.386927703656 119.25003794 0.09202633 H 15 13 11 1.084419244918 120.23050749 179.66890184 H 15 13 11 2.137475897903 146.27897969 0.07829613 C 17 15 13 1.085217965000 34.28581334 359.67653002 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067719736789 0.00000000 0.00000000 C 2 1 0 2.863202194407 108.92853749 0.00000000 H 3 2 1 2.061349822254 109.57576796 57.23960249 H 3 2 1 2.064417866468 111.38921438 297.60670301 H 3 2 1 2.062583568171 111.73216444 176.50775788 H 2 1 3 2.072383124148 105.56458093 116.60980178 C 2 1 3 2.840735263818 108.00282585 231.93857759 C 8 2 1 2.626312823424 123.07704328 141.24496844 H 9 8 2 2.046376936189 120.01544773 358.10587257 C 9 8 2 2.623528182414 120.95491107 177.99176224 H 11 9 8 2.048698131588 119.51095587 180.13897233 C 11 9 8 2.615093487344 120.45191909 0.27893047 H 13 11 9 2.048267223453 120.42041542 179.81795739 C 13 11 9 2.620913527458 119.25003794 0.09202633 H 15 13 11 2.049255387248 120.23050749 179.66890184 H 15 13 11 4.039244064894 146.27897969 0.07829613 C 17 15 13 2.050764749462 34.28581334 359.67653002 ************************************************************ * 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 ... 8.045e-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 ... 0.009 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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19525 ( 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 ... 19525 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1085 Average number of shells per batch ... 89.49 (69.91%) Average number of basis functions per batch ... 219.49 (71.26%) Average number of large shells per batch ... 71.05 (79.39%) Average number of large basis fcns per batch ... 170.85 (77.84%) Maximum spatial batch extension ... 11.72, 16.55, 14.89 au Average spatial batch extension ... 0.32, 0.35, 0.35 au Time for grid setup = 0.078 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7268 ( 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 ... 7268 Total number of batches ... 123 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 92.47 (72.24%) Average number of basis functions per batch ... 227.29 (73.80%) Average number of large shells per batch ... 74.71 (80.79%) Average number of large basis fcns per batch ... 181.18 (79.71%) Maximum spatial batch extension ... 8.79, 13.62, 20.37 au Average spatial batch extension ... 0.42, 0.51, 0.59 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9251 ( 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 ... 9251 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 91.85 (71.76%) Average number of basis functions per batch ... 225.05 (73.07%) Average number of large shells per batch ... 73.20 (79.70%) Average number of large basis fcns per batch ... 176.50 (78.43%) Maximum spatial batch extension ... 9.21, 15.22, 18.42 au Average spatial batch extension ... 0.38, 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 ... 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17014 ( 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 ... 17014 Total number of batches ... 274 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 90.31 (70.55%) Average number of basis functions per batch ... 220.97 (71.74%) Average number of large shells per batch ... 71.89 (79.61%) Average number of large basis fcns per batch ... 173.17 (78.37%) Maximum spatial batch extension ... 11.01, 16.34, 14.39 au Average spatial batch extension ... 0.34, 0.37, 0.36 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 = 0.292 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 546 GEPOL Volume ... 1011.3703 GEPOL Surface-area ... 570.2473 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 -310.2720202698 0.000000000000 0.00033988 0.00000958 0.0022520 0.004277273 1 -310.2721615635 -0.000141293692 0.00069790 0.00001853 0.0020428 0.003864557 2 -310.2723930043 -0.000231440815 0.00112588 0.00002968 0.0016329 0.003092358 3 -310.2726572183 -0.000264214033 0.00168986 0.00004456 0.0009756 0.001855263 *** 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 -310.27280594 -0.0001487216 0.000013 0.000013 0.000009 0.000000 *** Restarting incremental Fock matrix formation *** 5 -310.27280596 -0.0000000240 0.000006 0.000027 0.000008 0.000000 6 -310.27280596 0.0000000054 0.000011 0.000020 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75884 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75884 Total number of batches ... 1196 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Average number of shells per batch ... 85.92 (67.13%) Average number of basis functions per batch ... 209.13 (67.90%) Average number of large shells per batch ... 67.43 (78.48%) Average number of large basis fcns per batch ... 160.65 (76.82%) Maximum spatial batch extension ... 12.32, 21.26, 24.97 au Average spatial batch extension ... 0.21, 0.23, 0.24 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000256684 Integrated number of electrons ... 57.999978771 Previous integrated no of electrons ... 57.996460837 Old exchange energy = -5.232836791 Eh New exchange energy = -5.232832178 Eh Exchange energy change after final integration = 0.000004613 Eh Total energy after final integration = -310.273058032 Eh Final COS-X integration done in = 3.235 sec Total Energy : -310.27305803 Eh -8442.95914 eV Last Energy change ... -1.9011e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.273058031540 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : 0.000312923 0.000129903 0.000532124 2 C : -0.000614445 -0.000292632 -0.001250364 3 C : 0.001929632 0.000174869 0.000926239 4 H : -0.000545798 -0.000278559 -0.000426337 5 H : -0.000586576 -0.000070373 -0.000156001 6 H : -0.000822333 0.000130576 -0.000206484 7 H : 0.000352604 0.000191647 0.000110338 8 C : -0.000392839 0.000554238 0.000343896 9 C : 0.000330598 0.000024499 0.000025794 10 H : -0.000231581 0.000029898 -0.000019274 11 C : -0.000410369 0.000059704 0.000045710 12 H : 0.000045157 0.000002879 -0.000026764 13 C : 0.000129089 -0.000111354 -0.000046932 14 H : -0.000075281 -0.000036157 -0.000026395 15 C : -0.000091048 0.000173658 0.000052942 16 H : -0.000013486 -0.000062859 -0.000027869 17 H : -0.000052430 0.000045898 -0.000057177 18 C : 0.000248659 -0.000266057 -0.000206463 Difference to translation invariance: : -0.0004875235 0.0003997770 -0.0004130177 Norm of the cartesian gradient ... 0.0031728199 RMS gradient ... 0.0004317661 MAX gradient ... 0.0019296322 ------- TIMINGS ------- Total SCF gradient time ... 6.557 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 1.9%) RI-J Coulomb gradient .... 0.581 sec ( 8.9%) COSX gradient .... 3.262 sec ( 49.8%) XC gradient .... 1.815 sec ( 27.7%) CPCM gradient .... 0.354 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.344 sec ( 5.3%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.273058032 Eh Current gradient norm .... 0.003172820 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 .... 0.999780125 Lowest eigenvalues of augmented Hessian: -0.000029543 0.001581506 0.014822991 0.022834080 0.024505957 Length of the computed step .... 0.020973680 The final length of the internal step .... 0.020973680 Converting the step to cartesian space: Initial RMS(Int)= 0.0022486145 Transforming coordinates: Iter 0: RMS(Cart)= 0.0052937952 RMS(Int)= 0.0022497956 Iter 1: RMS(Cart)= 0.0000167383 RMS(Int)= 0.0000116325 Iter 2: RMS(Cart)= 0.0000000761 RMS(Int)= 0.0000000528 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018727 0.0000050000 YES RMS gradient 0.0002229119 0.0001000000 NO MAX gradient 0.0008621784 0.0003000000 NO RMS step 0.0022486145 0.0020000000 NO MAX step 0.0091173509 0.0040000000 NO ........................................................ Max(Bonds) 0.0023 Max(Angles) 0.29 Max(Dihed) 0.52 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,H 0) 1.0942 -0.000040 0.0001 1.0943 2. B(C 2,C 1) 1.5151 0.000072 -0.0023 1.5128 3. B(H 3,C 2) 1.0908 -0.000057 0.0001 1.0909 4. B(H 4,C 2) 1.0924 -0.000083 0.0002 1.0926 5. B(H 5,C 2) 1.0915 -0.000109 0.0002 1.0917 6. B(H 6,C 1) 1.0967 -0.000081 0.0003 1.0969 7. B(C 7,C 1) 1.5033 0.000375 -0.0000 1.5032 8. B(C 8,C 7) 1.3898 0.000043 0.0001 1.3898 9. B(H 9,C 8) 1.0829 -0.000165 0.0003 1.0832 10. B(C 10,C 8) 1.3883 0.000118 -0.0001 1.3882 11. B(H 11,C 10) 1.0841 0.000002 0.0000 1.0841 12. B(C 12,C 10) 1.3838 -0.000085 0.0001 1.3839 13. B(H 13,C 12) 1.0839 0.000012 -0.0000 1.0839 14. B(C 14,C 12) 1.3869 -0.000063 -0.0001 1.3869 15. B(H 15,C 14) 1.0844 0.000009 -0.0000 1.0844 16. B(C 17,H 16) 1.0852 -0.000020 0.0000 1.0852 17. B(C 17,C 14) 1.3832 0.000074 -0.0000 1.3832 18. B(C 17,C 7) 1.3940 -0.000084 0.0000 1.3940 19. A(H 6,C 1,C 7) 108.00 0.000234 -0.20 107.80 20. A(H 0,C 1,C 7) 108.00 0.000197 -0.20 107.80 21. A(H 0,C 1,C 2) 108.93 -0.000430 0.25 109.17 22. A(H 0,C 1,H 6) 105.56 0.000264 -0.20 105.37 23. A(C 2,C 1,H 6) 108.73 -0.000196 0.16 108.89 24. A(C 2,C 1,C 7) 117.02 -0.000027 0.15 117.17 25. A(C 1,C 2,H 4) 111.39 -0.000512 0.18 111.57 26. A(H 4,C 2,H 5) 108.16 0.000624 -0.21 107.95 27. A(H 3,C 2,H 5) 107.69 0.000862 -0.29 107.40 28. A(C 1,C 2,H 3) 109.58 -0.000744 0.25 109.83 29. A(C 1,C 2,H 5) 111.73 -0.000806 0.26 111.99 30. A(H 3,C 2,H 4) 108.15 0.000684 -0.23 107.92 31. A(C 1,C 7,C 8) 123.08 0.000182 -0.04 123.03 32. A(C 8,C 7,C 17) 117.87 0.000133 -0.01 117.86 33. A(C 1,C 7,C 17) 119.04 -0.000315 0.05 119.10 34. A(C 7,C 8,C 10) 120.95 -0.000092 0.00 120.95 35. A(C 7,C 8,H 9) 120.02 0.000125 -0.01 120.01 36. A(H 9,C 8,C 10) 119.03 -0.000033 0.01 119.04 37. A(H 11,C 10,C 12) 120.04 0.000130 -0.04 120.00 38. A(C 8,C 10,C 12) 120.45 -0.000030 0.01 120.46 39. A(C 8,C 10,H 11) 119.51 -0.000100 0.03 119.54 40. A(H 13,C 12,C 14) 120.33 -0.000055 0.01 120.34 41. A(C 10,C 12,C 14) 119.25 0.000068 -0.00 119.25 42. A(C 10,C 12,H 13) 120.42 -0.000012 -0.01 120.41 43. A(H 15,C 14,C 17) 119.72 -0.000051 0.02 119.74 44. A(C 12,C 14,C 17) 120.05 0.000033 -0.01 120.05 45. A(C 12,C 14,H 15) 120.23 0.000018 -0.01 120.22 46. A(C 14,C 17,H 16) 119.49 -0.000002 0.00 119.49 47. A(C 7,C 17,H 16) 119.09 0.000113 -0.02 119.08 48. A(C 7,C 17,C 14) 121.42 -0.000111 0.01 121.43 49. D(H 4,C 2,C 1,H 0) -62.39 0.000014 -0.01 -62.40 50. D(H 4,C 2,C 1,H 6) -176.96 0.000033 -0.00 -176.96 51. D(H 3,C 2,C 1,H 6) -57.33 0.000076 -0.01 -57.34 52. D(H 3,C 2,C 1,H 0) 57.24 0.000056 -0.01 57.22 53. D(H 4,C 2,C 1,C 7) 60.41 -0.000098 0.03 60.43 54. D(H 3,C 2,C 1,C 7) -179.96 -0.000056 0.02 -179.94 55. D(H 5,C 2,C 1,H 6) 61.94 0.000155 -0.04 61.90 56. D(H 5,C 2,C 1,C 7) -60.69 0.000023 -0.01 -60.70 57. D(H 5,C 2,C 1,H 0) 176.51 0.000135 -0.04 176.47 58. D(C 17,C 7,C 1,C 2) -163.42 0.000138 -0.36 -163.78 59. D(C 17,C 7,C 1,H 0) -40.14 -0.000294 -0.10 -40.24 60. D(C 8,C 7,C 1,H 6) -105.04 0.000208 -0.40 -105.44 61. D(C 8,C 7,C 1,C 2) 17.97 0.000118 -0.24 17.73 62. D(C 17,C 7,C 1,H 6) 73.57 0.000228 -0.52 73.05 63. D(C 8,C 7,C 1,H 0) 141.24 -0.000314 0.02 141.27 64. D(C 10,C 8,C 7,C 1) 177.99 0.000023 -0.12 177.87 65. D(H 9,C 8,C 7,C 17) 179.48 0.000011 -0.02 179.46 66. D(H 9,C 8,C 7,C 1) -1.89 0.000025 -0.14 -2.03 67. D(C 10,C 8,C 7,C 17) -0.63 0.000009 -0.00 -0.64 68. D(C 12,C 10,C 8,H 9) -179.83 0.000009 -0.05 -179.89 69. D(C 12,C 10,C 8,C 7) 0.28 0.000010 -0.07 0.21 70. D(H 11,C 10,C 8,H 9) 0.03 0.000016 -0.07 -0.04 71. D(H 11,C 10,C 8,C 7) -179.86 0.000018 -0.08 -179.94 72. D(C 14,C 12,C 10,H 11) -179.77 -0.000020 0.06 -179.70 73. D(C 14,C 12,C 10,C 8) 0.09 -0.000013 0.05 0.14 74. D(H 13,C 12,C 10,H 11) -0.04 -0.000015 0.06 0.01 75. D(H 13,C 12,C 10,C 8) 179.82 -0.000008 0.04 179.86 76. D(C 17,C 14,C 12,H 13) -179.81 -0.000010 0.04 -179.77 77. D(C 17,C 14,C 12,C 10) -0.09 -0.000006 0.03 -0.05 78. D(H 15,C 14,C 12,H 13) -0.06 -0.000016 0.06 0.00 79. D(H 15,C 14,C 12,C 10) 179.67 -0.000012 0.05 179.72 80. D(H 16,C 17,C 14,C 12) 179.79 -0.000000 0.01 179.80 81. D(C 7,C 17,C 14,H 15) 179.95 0.000033 -0.12 179.83 82. D(C 7,C 17,C 14,C 12) -0.29 0.000027 -0.11 -0.40 83. D(H 16,C 17,C 7,C 8) -179.44 -0.000001 -0.03 -179.46 84. D(H 16,C 17,C 7,C 1) 1.88 -0.000021 0.09 1.97 85. D(C 14,C 17,C 7,C 8) 0.64 -0.000028 0.09 0.73 86. D(H 16,C 17,C 14,H 15) 0.04 0.000005 -0.00 0.03 87. D(C 14,C 17,C 7,C 1) -178.04 -0.000048 0.21 -177.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.510568 -0.698431 -0.454674 C -0.284313 0.351679 -0.663596 C 1.012193 0.726184 0.020160 H 1.812669 0.066366 -0.317411 H 0.935094 0.632965 1.106050 H 1.314353 1.749865 -0.209083 H -0.142164 0.407991 -1.749797 C -1.502164 1.161842 -0.316966 C -1.434002 2.410883 0.288768 H -0.472806 2.828432 0.562586 C -2.585106 3.141455 0.550192 H -2.505276 4.113889 1.022787 C -3.828640 2.635177 0.214769 H -4.727093 3.205234 0.421263 C -3.913116 1.386880 -0.383566 H -4.879746 0.973058 -0.648784 H -2.839754 -0.314718 -1.105631 C -2.762961 0.662540 -0.640014 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.964834 -1.319844 -0.859210 1 C 6.0000 0 12.011 -0.537273 0.664577 -1.254014 2 C 6.0000 0 12.011 1.912767 1.372289 0.038096 3 H 1.0000 0 1.008 3.425449 0.125413 -0.599820 4 H 1.0000 0 1.008 1.767072 1.196130 2.090131 5 H 1.0000 0 1.008 2.483767 3.306766 -0.395111 6 H 1.0000 0 1.008 -0.268652 0.770991 -3.306636 7 C 6.0000 0 12.011 -2.838678 2.195564 -0.598979 8 C 6.0000 0 12.011 -2.709871 4.555910 0.545693 9 H 1.0000 0 1.008 -0.893474 5.344961 1.063133 10 C 6.0000 0 12.011 -4.885143 5.936489 1.039713 11 H 1.0000 0 1.008 -4.734286 7.774123 1.932787 12 C 6.0000 0 12.011 -7.235081 4.979762 0.405854 13 H 1.0000 0 1.008 -8.932912 6.057015 0.796071 14 C 6.0000 0 12.011 -7.394718 2.620823 -0.724836 15 H 1.0000 0 1.008 -9.221383 1.838814 -1.226024 16 H 1.0000 0 1.008 -5.366358 -0.594730 -2.089340 17 C 6.0000 0 12.011 -5.221239 1.252019 -1.209452 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094336221158 0.00000000 0.00000000 C 2 1 0 1.512845489996 109.17443885 0.00000000 H 3 2 1 1.090906529524 109.83164160 57.22121712 H 3 2 1 1.092607358400 111.56732566 297.59821313 H 3 2 1 1.091685225519 111.98868094 176.46379657 H 2 1 3 1.096909051678 105.37309117 116.81639635 C 2 1 3 1.503222278969 107.79703383 231.72636086 C 8 2 1 1.389843205496 123.03265993 141.26831019 H 9 8 2 1.083152617982 120.00906125 357.96972463 C 9 8 2 1.388207112190 120.95486075 177.86786021 H 11 9 8 1.084133644496 119.54324653 180.05917672 C 11 9 8 1.383908218720 120.45911803 0.21238311 H 13 11 9 1.083892972582 120.41466432 179.86052167 C 13 11 9 1.386862083379 119.24742827 0.14373555 H 15 13 11 1.084417355764 120.21796419 179.71724189 H 15 13 11 2.137502322073 146.27212303 0.10378982 C 17 15 13 1.085232025472 34.28297380 359.69229500 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067995756418 0.00000000 0.00000000 C 2 1 0 2.858863659030 109.17443885 0.00000000 H 3 2 1 2.061514578507 109.83164160 57.22121712 H 3 2 1 2.064728679283 111.56732566 297.59821313 H 3 2 1 2.062986100680 111.98868094 176.46379657 H 2 1 3 2.072857701491 105.37309117 116.81639635 C 2 1 3 2.840678425660 107.79703383 231.72636086 C 8 2 1 2.626423027479 123.03265993 141.26831019 H 9 8 2 2.046861809225 120.00906125 357.96972463 C 9 8 2 2.623331259200 120.95486075 177.86786021 H 11 9 8 2.048715680667 119.54324653 180.05917672 C 11 9 8 2.615207527864 120.45911803 0.21238311 H 13 11 9 2.048260876661 120.41466432 179.86052167 C 13 11 9 2.620789523105 119.24742827 0.14373555 H 15 13 11 2.049251817264 120.21796419 179.71724189 H 15 13 11 4.039293999338 146.27212303 0.10378982 C 17 15 13 2.050791319903 34.28297380 359.69229500 ************************************************************ * 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 ... 8.048e-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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19520 ( 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 ... 19520 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 89.56 (69.97%) Average number of basis functions per batch ... 219.71 (71.33%) Average number of large shells per batch ... 71.15 (79.44%) Average number of large basis fcns per batch ... 170.95 (77.81%) Maximum spatial batch extension ... 11.51, 16.68, 14.88 au Average spatial batch extension ... 0.31, 0.36, 0.35 au Time for grid setup = 0.080 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7266 ( 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 ... 7266 Total number of batches ... 123 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 92.76 (72.47%) Average number of basis functions per batch ... 227.94 (74.01%) Average number of large shells per batch ... 74.82 (80.66%) Average number of large basis fcns per batch ... 181.18 (79.48%) Maximum spatial batch extension ... 8.79, 13.62, 18.21 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9250 ( 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 ... 9250 Total number of batches ... 153 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 91.71 (71.65%) Average number of basis functions per batch ... 224.95 (73.04%) Average number of large shells per batch ... 73.38 (80.01%) Average number of large basis fcns per batch ... 177.00 (78.68%) Maximum spatial batch extension ... 9.21, 15.22, 18.42 au Average spatial batch extension ... 0.38, 0.49, 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17011 ( 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 ... 17011 Total number of batches ... 273 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 90.08 (70.38%) Average number of basis functions per batch ... 220.36 (71.55%) Average number of large shells per batch ... 72.03 (79.96%) Average number of large basis fcns per batch ... 173.08 (78.55%) Maximum spatial batch extension ... 11.01, 16.33, 14.38 au Average spatial batch extension ... 0.35, 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 = 0.300 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 546 GEPOL Volume ... 1011.0895 GEPOL Surface-area ... 570.1264 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 -310.2727934192 0.000000000000 0.00004257 0.00000166 0.0003360 0.000798296 *** 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 -310.27279804 -0.0000046230 0.000304 0.000304 0.000076 0.000003 *** Restarting incremental Fock matrix formation *** 2 -310.27280555 -0.0000075112 0.000245 0.000588 0.000310 0.000012 3 -310.27281890 -0.0000133513 0.000030 0.000114 0.000057 0.000002 4 -310.27281888 0.0000000280 0.000052 0.000098 0.000028 0.000001 5 -310.27281902 -0.0000001412 0.000014 0.000042 0.000011 0.000000 6 -310.27281902 0.0000000008 0.000015 0.000022 0.000008 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75883 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75883 Total number of batches ... 1194 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Average number of shells per batch ... 85.92 (67.13%) Average number of basis functions per batch ... 209.27 (67.95%) Average number of large shells per batch ... 67.38 (78.43%) Average number of large basis fcns per batch ... 160.56 (76.72%) Maximum spatial batch extension ... 10.29, 14.42, 15.39 au Average spatial batch extension ... 0.21, 0.23, 0.24 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000256451 Integrated number of electrons ... 57.999981206 Previous integrated no of electrons ... 57.996428923 Old exchange energy = -5.232877061 Eh New exchange energy = -5.232871981 Eh Exchange energy change after final integration = 0.000005080 Eh Total energy after final integration = -310.273070398 Eh Final COS-X integration done in = 3.250 sec Total Energy : -310.27307040 Eh -8442.95948 eV Last Energy change ... -1.0171e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.273070397771 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.000135508 0.000163602 0.000286438 2 C : 0.000730821 0.000279641 -0.000270636 3 C : 0.000376911 -0.000206476 -0.000024849 4 H : -0.000231955 0.000007437 -0.000152242 5 H : -0.000238986 0.000015119 -0.000112248 6 H : -0.000351250 0.000065151 0.000016583 7 H : 0.000044747 0.000107740 -0.000019604 8 C : -0.000470212 0.000002692 0.000151866 9 C : 0.000185972 0.000025801 -0.000058425 10 H : -0.000076332 0.000108719 0.000028246 11 C : -0.000232179 -0.000001094 -0.000023185 12 H : -0.000019979 -0.000011855 0.000011435 13 C : 0.000053422 -0.000151663 -0.000089792 14 H : -0.000070087 -0.000034494 -0.000015775 15 C : -0.000093602 0.000187883 -0.000003981 16 H : -0.000032605 -0.000008687 -0.000052904 17 H : -0.000028121 0.000058451 -0.000061954 18 C : 0.000099884 -0.000191544 -0.000028432 Difference to translation invariance: : -0.0004890596 0.0004164220 -0.0004194608 Norm of the cartesian gradient ... 0.0013368231 RMS gradient ... 0.0001819186 MAX gradient ... 0.0007308208 ------- TIMINGS ------- Total SCF gradient time ... 6.612 sec One electron gradient .... 0.069 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 1.9%) RI-J Coulomb gradient .... 0.578 sec ( 8.7%) COSX gradient .... 3.276 sec ( 49.6%) XC gradient .... 1.863 sec ( 28.2%) CPCM gradient .... 0.351 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.1%) Potential .... 0.341 sec ( 5.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.273070398 Eh Current gradient norm .... 0.001336823 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 .... 0.999816504 Lowest eigenvalues of augmented Hessian: -0.000004358 0.001551450 0.015068425 0.022872532 0.024506750 Length of the computed step .... 0.019159665 The final length of the internal step .... 0.019159665 Converting the step to cartesian space: Initial RMS(Int)= 0.0020541317 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051845182 RMS(Int)= 0.0020539644 Iter 1: RMS(Cart)= 0.0000143038 RMS(Int)= 0.0000076400 Iter 2: RMS(Cart)= 0.0000000691 RMS(Int)= 0.0000000268 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000123662 0.0000050000 NO RMS gradient 0.0001140045 0.0001000000 NO MAX gradient 0.0004917053 0.0003000000 NO RMS step 0.0020541317 0.0020000000 NO MAX step 0.0086641755 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.09 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,H 0) 1.0943 -0.000027 0.0001 1.0944 2. B(C 2,C 1) 1.5128 -0.000492 0.0002 1.5130 3. B(H 3,C 2) 1.0909 -0.000086 0.0001 1.0910 4. B(H 4,C 2) 1.0926 -0.000075 0.0001 1.0927 5. B(H 5,C 2) 1.0917 -0.000089 0.0001 1.0918 6. B(H 6,C 1) 1.0969 0.000001 0.0000 1.0969 7. B(C 7,C 1) 1.5032 0.000229 -0.0003 1.5029 8. B(C 8,C 7) 1.3898 0.000049 -0.0000 1.3898 9. B(H 9,C 8) 1.0832 0.000014 -0.0000 1.0831 10. B(C 10,C 8) 1.3882 0.000054 -0.0001 1.3882 11. B(H 11,C 10) 1.0841 -0.000000 0.0000 1.0841 12. B(C 12,C 10) 1.3839 -0.000037 0.0000 1.3839 13. B(H 13,C 12) 1.0839 0.000010 -0.0000 1.0839 14. B(C 14,C 12) 1.3869 -0.000146 0.0001 1.3870 15. B(H 15,C 14) 1.0844 0.000012 -0.0000 1.0844 16. B(C 17,H 16) 1.0852 -0.000030 0.0001 1.0853 17. B(C 17,C 14) 1.3832 0.000067 -0.0001 1.3831 18. B(C 17,C 7) 1.3940 0.000010 0.0000 1.3941 19. A(H 6,C 1,C 7) 107.80 -0.000067 -0.02 107.77 20. A(H 0,C 1,C 7) 107.80 -0.000252 0.01 107.80 21. A(H 0,C 1,C 2) 109.17 -0.000132 0.06 109.23 22. A(H 0,C 1,H 6) 105.37 0.000167 -0.04 105.33 23. A(C 2,C 1,H 6) 108.89 -0.000097 0.03 108.93 24. A(C 2,C 1,C 7) 117.17 0.000369 -0.03 117.14 25. A(C 1,C 2,H 4) 111.57 -0.000221 0.06 111.63 26. A(H 4,C 2,H 5) 107.95 0.000191 -0.06 107.89 27. A(H 3,C 2,H 5) 107.40 0.000301 -0.09 107.31 28. A(C 1,C 2,H 3) 109.83 -0.000226 0.08 109.91 29. A(C 1,C 2,H 5) 111.99 -0.000255 0.08 112.07 30. A(H 3,C 2,H 4) 107.92 0.000253 -0.08 107.84 31. A(C 1,C 7,C 8) 123.03 0.000037 0.00 123.03 32. A(C 8,C 7,C 17) 117.86 0.000076 -0.02 117.83 33. A(C 1,C 7,C 17) 119.10 -0.000113 0.02 119.12 34. A(C 7,C 8,C 10) 120.95 -0.000114 0.02 120.98 35. A(C 7,C 8,H 9) 120.01 0.000147 -0.03 119.98 36. A(H 9,C 8,C 10) 119.04 -0.000033 0.01 119.04 37. A(H 11,C 10,C 12) 120.00 0.000036 -0.01 119.98 38. A(C 8,C 10,C 12) 120.46 0.000030 -0.00 120.46 39. A(C 8,C 10,H 11) 119.54 -0.000066 0.02 119.56 40. A(H 13,C 12,C 14) 120.34 -0.000047 0.01 120.35 41. A(C 10,C 12,C 14) 119.25 0.000064 -0.01 119.24 42. A(C 10,C 12,H 13) 120.41 -0.000017 0.00 120.42 43. A(H 15,C 14,C 17) 119.74 0.000013 -0.00 119.74 44. A(C 12,C 14,C 17) 120.05 -0.000008 0.00 120.05 45. A(C 12,C 14,H 15) 120.22 -0.000005 -0.00 120.22 46. A(C 14,C 17,H 16) 119.49 -0.000009 0.00 119.49 47. A(C 7,C 17,H 16) 119.08 0.000058 -0.02 119.06 48. A(C 7,C 17,C 14) 121.43 -0.000049 0.01 121.45 49. D(H 4,C 2,C 1,H 0) -62.40 0.000079 -0.01 -62.41 50. D(H 4,C 2,C 1,H 6) -176.96 0.000003 -0.01 -176.97 51. D(H 3,C 2,C 1,H 6) -57.34 0.000029 -0.01 -57.35 52. D(H 3,C 2,C 1,H 0) 57.22 0.000104 -0.01 57.21 53. D(H 4,C 2,C 1,C 7) 60.43 -0.000097 0.02 60.46 54. D(H 3,C 2,C 1,C 7) -179.94 -0.000071 0.02 -179.93 55. D(H 5,C 2,C 1,H 6) 61.90 0.000094 -0.03 61.88 56. D(H 5,C 2,C 1,C 7) -60.70 -0.000007 0.00 -60.70 57. D(H 5,C 2,C 1,H 0) 176.46 0.000169 -0.03 176.44 58. D(C 17,C 7,C 1,C 2) -163.78 0.000067 -0.40 -164.18 59. D(C 17,C 7,C 1,H 0) -40.24 -0.000051 -0.34 -40.59 60. D(C 8,C 7,C 1,H 6) -105.44 0.000011 -0.50 -105.93 61. D(C 8,C 7,C 1,C 2) 17.73 0.000091 -0.49 17.23 62. D(C 17,C 7,C 1,H 6) 73.05 -0.000014 -0.40 72.65 63. D(C 8,C 7,C 1,H 0) 141.27 -0.000026 -0.44 140.83 64. D(C 10,C 8,C 7,C 1) 177.87 -0.000018 0.06 177.93 65. D(H 9,C 8,C 7,C 17) 179.46 0.000007 -0.03 179.43 66. D(H 9,C 8,C 7,C 1) -2.03 -0.000019 0.07 -1.96 67. D(C 10,C 8,C 7,C 17) -0.64 0.000009 -0.03 -0.67 68. D(C 12,C 10,C 8,H 9) -179.89 -0.000015 0.03 -179.86 69. D(C 12,C 10,C 8,C 7) 0.21 -0.000016 0.04 0.25 70. D(H 11,C 10,C 8,H 9) -0.04 -0.000008 0.01 -0.03 71. D(H 11,C 10,C 8,C 7) -179.94 -0.000010 0.02 -179.92 72. D(C 14,C 12,C 10,H 11) -179.70 -0.000002 0.02 -179.69 73. D(C 14,C 12,C 10,C 8) 0.14 0.000004 -0.00 0.14 74. D(H 13,C 12,C 10,H 11) 0.01 -0.000001 0.01 0.02 75. D(H 13,C 12,C 10,C 8) 179.86 0.000005 -0.01 179.85 76. D(C 17,C 14,C 12,H 13) -179.77 0.000013 -0.03 -179.80 77. D(C 17,C 14,C 12,C 10) -0.05 0.000014 -0.03 -0.09 78. D(H 15,C 14,C 12,H 13) 0.00 0.000007 -0.01 -0.01 79. D(H 15,C 14,C 12,C 10) 179.72 0.000008 -0.02 179.70 80. D(H 16,C 17,C 14,C 12) 179.80 0.000011 -0.03 179.77 81. D(C 7,C 17,C 14,H 15) 179.83 -0.000015 0.02 179.85 82. D(C 7,C 17,C 14,C 12) -0.40 -0.000021 0.04 -0.36 83. D(H 16,C 17,C 7,C 8) -179.46 -0.000022 0.07 -179.40 84. D(H 16,C 17,C 7,C 1) 1.97 0.000002 -0.03 1.94 85. D(C 14,C 17,C 7,C 8) 0.73 0.000010 -0.00 0.73 86. D(H 16,C 17,C 14,H 15) 0.03 0.000017 -0.05 -0.02 87. D(C 14,C 17,C 7,C 1) -177.83 0.000034 -0.10 -177.93 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.510712 -0.699811 -0.448057 C -0.285114 0.349532 -0.661797 C 1.012260 0.728838 0.018054 H 1.813954 0.068851 -0.316678 H 0.938206 0.641207 1.104735 H 1.314354 1.751574 -0.216132 H -0.145454 0.400611 -1.748586 C -1.502464 1.160681 -0.317036 C -1.434156 2.408458 0.291247 H -0.472799 2.824137 0.567300 C -2.584681 3.139987 0.552260 H -2.504619 4.111551 1.026615 C -3.828374 2.635621 0.214483 H -4.726460 3.206317 0.420745 C -3.913248 1.388158 -0.385849 H -4.879933 0.975558 -0.652698 H -2.840664 -0.313375 -1.109130 C -2.763499 0.663395 -0.642426 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.965106 -1.322450 -0.846705 1 C 6.0000 0 12.011 -0.538787 0.660519 -1.250615 2 C 6.0000 0 12.011 1.912895 1.377304 0.034118 3 H 1.0000 0 1.008 3.427877 0.130110 -0.598435 4 H 1.0000 0 1.008 1.772953 1.211705 2.087646 5 H 1.0000 0 1.008 2.483770 3.309996 -0.408431 6 H 1.0000 0 1.008 -0.274869 0.757045 -3.304348 7 C 6.0000 0 12.011 -2.839245 2.193370 -0.599111 8 C 6.0000 0 12.011 -2.710161 4.551325 0.550376 9 H 1.0000 0 1.008 -0.893461 5.336845 1.072041 10 C 6.0000 0 12.011 -4.884338 5.933716 1.043621 11 H 1.0000 0 1.008 -4.733045 7.769705 1.940021 12 C 6.0000 0 12.011 -7.234578 4.980601 0.405314 13 H 1.0000 0 1.008 -8.931715 6.059060 0.795092 14 C 6.0000 0 12.011 -7.394966 2.623239 -0.729148 15 H 1.0000 0 1.008 -9.221736 1.843537 -1.233420 16 H 1.0000 0 1.008 -5.368076 -0.592192 -2.095952 17 C 6.0000 0 12.011 -5.222256 1.253636 -1.214010 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094394047990 0.00000000 0.00000000 C 2 1 0 1.513027109176 109.23086680 0.00000000 H 3 2 1 1.091027446923 109.91141243 57.20792589 H 3 2 1 1.092720236832 111.63130997 297.59046160 H 3 2 1 1.091830664551 112.06766467 176.43678684 H 2 1 3 1.096915740814 105.33107180 116.86016781 C 2 1 3 1.502918583759 107.80181563 231.72536873 C 8 2 1 1.389827160344 123.03434484 140.82952747 H 9 8 2 1.083143630781 119.98110154 358.03834986 C 9 8 2 1.388153835525 120.97593613 177.93104438 H 11 9 8 1.084139206625 119.55926645 180.07823532 C 11 9 8 1.383926337272 120.45649440 0.24792842 H 13 11 9 1.083880358547 120.41668719 179.85249161 C 13 11 9 1.386997991621 119.23645134 0.14284364 H 15 13 11 1.084401969531 120.21647523 179.69792177 H 15 13 11 2.137471984421 146.27574465 0.09418201 C 17 15 13 1.085286380451 34.28064252 359.64372223 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068105033295 0.00000000 0.00000000 C 2 1 0 2.859206869541 109.23086680 0.00000000 H 3 2 1 2.061743079275 109.91141243 57.20792589 H 3 2 1 2.064941988606 111.63130997 297.59046160 H 3 2 1 2.063260940618 112.06766467 176.43678684 H 2 1 3 2.072870342126 105.33107180 116.86016781 C 2 1 3 2.840104524886 107.80181563 231.72536873 C 8 2 1 2.626392706535 123.03434484 140.82952747 H 9 8 2 2.046844825877 119.98110154 358.03834986 C 9 8 2 2.623230580895 120.97593613 177.93104438 H 11 9 8 2.048726191569 119.55926645 180.07823532 C 11 9 8 2.615241766965 120.45649440 0.24792842 H 13 11 9 2.048237039591 120.41668719 179.85249161 C 13 11 9 2.621046352462 119.23645134 0.14284364 H 15 13 11 2.049222741499 120.21647523 179.69792177 H 15 13 11 4.039236669484 146.27574465 0.09418201 C 17 15 13 2.050894035926 34.28064252 359.64372223 ************************************************************ * 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 ... 8.045e-06 Time for diagonalization ... 0.017 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.026 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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19520 ( 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 ... 19520 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 89.51 (69.93%) Average number of basis functions per batch ... 219.51 (71.27%) Average number of large shells per batch ... 71.20 (79.54%) Average number of large basis fcns per batch ... 171.10 (77.94%) Maximum spatial batch extension ... 11.51, 16.68, 14.87 au Average spatial batch extension ... 0.32, 0.35, 0.35 au Time for grid setup = 0.080 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7263 ( 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 ... 7263 Total number of batches ... 123 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 92.82 (72.52%) Average number of basis functions per batch ... 228.00 (74.03%) Average number of large shells per batch ... 74.82 (80.61%) Average number of large basis fcns per batch ... 181.53 (79.62%) Maximum spatial batch extension ... 8.80, 13.63, 18.22 au Average spatial batch extension ... 0.42, 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9246 ( 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 ... 9246 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 91.65 (71.60%) Average number of basis functions per batch ... 224.65 (72.94%) Average number of large shells per batch ... 73.15 (79.81%) Average number of large basis fcns per batch ... 176.25 (78.46%) Maximum spatial batch extension ... 9.21, 15.23, 18.42 au Average spatial batch extension ... 0.35, 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 ... 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17006 ( 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 ... 17006 Total number of batches ... 273 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 90.11 (70.40%) Average number of basis functions per batch ... 220.39 (71.55%) Average number of large shells per batch ... 72.03 (79.93%) Average number of large basis fcns per batch ... 173.19 (78.59%) Maximum spatial batch extension ... 11.01, 16.32, 14.37 au Average spatial batch extension ... 0.34, 0.38, 0.36 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 = 0.285 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 546 GEPOL Volume ... 1011.1792 GEPOL Surface-area ... 570.1295 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 -310.27280690 -310.2728069030 0.000319 0.000319 0.000075 0.000002 *** Restarting incremental Fock matrix formation *** 1 -310.27281090 -0.0000039990 0.000289 0.000577 0.000675 0.000019 2 -310.27282904 -0.0000181336 0.000027 0.000075 0.000053 0.000002 3 -310.27282911 -0.0000000712 0.000028 0.000078 0.000021 0.000000 4 -310.27282913 -0.0000000187 0.000023 0.000049 0.000013 0.000000 5 -310.27282914 -0.0000000099 0.000008 0.000021 0.000005 0.000000 6 -310.27282914 0.0000000000 0.000006 0.000013 0.000006 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75886 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75886 Total number of batches ... 1194 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Average number of shells per batch ... 85.66 (66.92%) Average number of basis functions per batch ... 208.34 (67.64%) Average number of large shells per batch ... 67.30 (78.58%) Average number of large basis fcns per batch ... 160.55 (77.06%) Maximum spatial batch extension ... 10.30, 13.68, 15.39 au Average spatial batch extension ... 0.20, 0.23, 0.23 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000255379 Integrated number of electrons ... 57.999980588 Previous integrated no of electrons ... 57.996419799 Old exchange energy = -5.232855143 Eh New exchange energy = -5.232849680 Eh Exchange energy change after final integration = 0.000005462 Eh Total energy after final integration = -310.273079058 Eh Final COS-X integration done in = 3.229 sec Total Energy : -310.27307906 Eh -8442.95971 eV Last Energy change ... -5.4322e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.273079057528 ------------------------- -------------------- ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 H : -0.000211979 0.000133529 0.000208054 2 C : 0.000546469 0.000235495 -0.000198748 3 C : 0.000086363 -0.000150685 -0.000125910 4 H : -0.000078901 0.000074415 -0.000072904 5 H : -0.000102459 0.000042586 -0.000042058 6 H : -0.000151925 0.000122645 0.000068072 7 H : -0.000033354 0.000091709 -0.000039542 8 C : -0.000222606 -0.000126599 -0.000019042 9 C : 0.000048768 0.000010745 -0.000018946 10 H : -0.000070228 0.000058210 0.000025481 11 C : -0.000102783 -0.000002571 -0.000037887 12 H : -0.000051402 -0.000005529 0.000011944 13 C : -0.000014262 -0.000067304 -0.000056620 14 H : -0.000060011 -0.000026800 -0.000018200 15 C : -0.000063256 0.000056581 -0.000008679 16 H : -0.000024864 -0.000002503 -0.000048459 17 H : -0.000008379 0.000022802 -0.000040028 18 C : 0.000021881 -0.000037968 -0.000018885 Difference to translation invariance: : -0.0004929264 0.0004287564 -0.0004323564 Norm of the cartesian gradient ... 0.0008663464 RMS gradient ... 0.0001178948 MAX gradient ... 0.0005464691 ------- TIMINGS ------- Total SCF gradient time ... 6.597 sec One electron gradient .... 0.070 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 1.9%) RI-J Coulomb gradient .... 0.580 sec ( 8.8%) COSX gradient .... 3.264 sec ( 49.5%) XC gradient .... 1.875 sec ( 28.4%) CPCM gradient .... 0.355 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.1%) Potential .... 0.346 sec ( 5.2%) ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 87 Current Energy .... -310.273079058 Eh Current gradient norm .... 0.000866346 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 .... 0.999985389 Lowest eigenvalues of augmented Hessian: -0.000001912 0.001781487 0.015103345 0.023040834 0.024502966 Length of the computed step .... 0.005405758 The final length of the internal step .... 0.005405758 Converting the step to cartesian space: Initial RMS(Int)= 0.0005795581 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013115061 RMS(Int)= 0.0005796758 Iter 1: RMS(Cart)= 0.0000009291 RMS(Int)= 0.0000005951 Iter 2: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000009 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000086598 0.0000050000 NO RMS gradient 0.0000590771 0.0001000000 YES MAX gradient 0.0002507474 0.0003000000 YES RMS step 0.0005795581 0.0020000000 YES MAX step 0.0019219130 0.0040000000 YES ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.09 Max(Dihed) 0.11 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,H 0) 1.0944 0.000005 0.0000 1.0944 2. B(C 2,C 1) 1.5130 -0.000224 0.0004 1.5134 3. B(H 3,C 2) 1.0910 -0.000039 0.0001 1.0911 4. B(H 4,C 2) 1.0927 -0.000015 0.0001 1.0928 5. B(H 5,C 2) 1.0918 0.000005 0.0000 1.0918 6. B(H 6,C 1) 1.0969 0.000009 0.0000 1.0969 7. B(C 7,C 1) 1.5029 0.000038 -0.0003 1.5026 8. B(C 8,C 7) 1.3898 0.000014 -0.0000 1.3898 9. B(H 9,C 8) 1.0831 0.000000 0.0000 1.0832 10. B(C 10,C 8) 1.3882 0.000004 -0.0000 1.3881 11. B(H 11,C 10) 1.0841 0.000003 -0.0000 1.0841 12. B(C 12,C 10) 1.3839 -0.000014 0.0000 1.3840 13. B(H 13,C 12) 1.0839 0.000004 -0.0000 1.0839 14. B(C 14,C 12) 1.3870 -0.000064 0.0001 1.3871 15. B(H 15,C 14) 1.0844 0.000001 -0.0000 1.0844 16. B(C 17,H 16) 1.0853 -0.000009 0.0000 1.0853 17. B(C 17,C 14) 1.3831 0.000037 -0.0001 1.3831 18. B(C 17,C 7) 1.3941 0.000009 0.0000 1.3941 19. A(H 6,C 1,C 7) 107.77 -0.000072 0.03 107.81 20. A(H 0,C 1,C 7) 107.80 -0.000251 0.09 107.89 21. A(H 0,C 1,C 2) 109.23 0.000003 0.01 109.24 22. A(H 0,C 1,H 6) 105.33 0.000107 -0.08 105.26 23. A(C 2,C 1,H 6) 108.93 -0.000018 -0.02 108.91 24. A(C 2,C 1,C 7) 117.14 0.000222 -0.04 117.10 25. A(C 1,C 2,H 4) 111.63 -0.000099 0.03 111.66 26. A(H 4,C 2,H 5) 107.89 0.000032 -0.03 107.86 27. A(H 3,C 2,H 5) 107.31 0.000099 -0.05 107.26 28. A(C 1,C 2,H 3) 109.91 -0.000051 0.03 109.94 29. A(C 1,C 2,H 5) 112.07 -0.000057 0.04 112.11 30. A(H 3,C 2,H 4) 107.84 0.000090 -0.04 107.81 31. A(C 1,C 7,C 8) 123.03 -0.000034 0.01 123.04 32. A(C 8,C 7,C 17) 117.83 0.000017 -0.02 117.82 33. A(C 1,C 7,C 17) 119.12 0.000017 0.01 119.13 34. A(C 7,C 8,C 10) 120.98 -0.000036 0.01 120.99 35. A(C 7,C 8,H 9) 119.98 0.000061 -0.02 119.96 36. A(H 9,C 8,C 10) 119.04 -0.000025 0.01 119.05 37. A(H 11,C 10,C 12) 119.98 0.000010 -0.01 119.98 38. A(C 8,C 10,C 12) 120.46 0.000018 -0.00 120.45 39. A(C 8,C 10,H 11) 119.56 -0.000028 0.01 119.57 40. A(H 13,C 12,C 14) 120.35 -0.000014 0.01 120.35 41. A(C 10,C 12,C 14) 119.24 0.000021 -0.01 119.23 42. A(C 10,C 12,H 13) 120.42 -0.000007 0.00 120.42 43. A(H 15,C 14,C 17) 119.74 0.000017 -0.00 119.73 44. A(C 12,C 14,C 17) 120.05 -0.000009 0.00 120.05 45. A(C 12,C 14,H 15) 120.22 -0.000009 0.00 120.22 46. A(C 14,C 17,H 16) 119.49 -0.000004 0.00 119.49 47. A(C 7,C 17,H 16) 119.06 0.000016 -0.01 119.05 48. A(C 7,C 17,C 14) 121.45 -0.000012 0.01 121.46 49. D(H 4,C 2,C 1,H 0) -62.41 0.000099 -0.06 -62.47 50. D(H 4,C 2,C 1,H 6) -176.97 -0.000020 0.03 -176.93 51. D(H 3,C 2,C 1,H 6) -57.35 -0.000005 0.03 -57.32 52. D(H 3,C 2,C 1,H 0) 57.21 0.000114 -0.07 57.14 53. D(H 4,C 2,C 1,C 7) 60.46 -0.000072 0.03 60.49 54. D(H 3,C 2,C 1,C 7) -179.93 -0.000056 0.03 -179.90 55. D(H 5,C 2,C 1,H 6) 61.88 0.000050 0.02 61.90 56. D(H 5,C 2,C 1,C 7) -60.70 -0.000002 0.01 -60.68 57. D(H 5,C 2,C 1,H 0) 176.44 0.000169 -0.08 176.36 58. D(C 17,C 7,C 1,C 2) -164.18 0.000038 0.06 -164.12 59. D(C 17,C 7,C 1,H 0) -40.58 -0.000006 0.11 -40.47 60. D(C 8,C 7,C 1,H 6) -105.93 -0.000034 0.06 -105.87 61. D(C 8,C 7,C 1,C 2) 17.23 0.000042 0.04 17.27 62. D(C 17,C 7,C 1,H 6) 72.65 -0.000039 0.08 72.73 63. D(C 8,C 7,C 1,H 0) 140.83 -0.000001 0.09 140.92 64. D(C 10,C 8,C 7,C 1) 177.93 -0.000016 0.04 177.97 65. D(H 9,C 8,C 7,C 17) 179.43 -0.000012 0.02 179.46 66. D(H 9,C 8,C 7,C 1) -1.96 -0.000017 0.04 -1.92 67. D(C 10,C 8,C 7,C 17) -0.67 -0.000011 0.02 -0.66 68. D(C 12,C 10,C 8,H 9) -179.86 0.000002 0.00 -179.86 69. D(C 12,C 10,C 8,C 7) 0.25 0.000000 0.01 0.26 70. D(H 11,C 10,C 8,H 9) -0.03 -0.000002 0.00 -0.02 71. D(H 11,C 10,C 8,C 7) -179.92 -0.000003 0.01 -179.91 72. D(C 14,C 12,C 10,H 11) -179.69 0.000010 -0.02 -179.70 73. D(C 14,C 12,C 10,C 8) 0.14 0.000007 -0.02 0.13 74. D(H 13,C 12,C 10,H 11) 0.02 0.000005 -0.01 0.02 75. D(H 13,C 12,C 10,C 8) 179.85 0.000002 -0.01 179.85 76. D(C 17,C 14,C 12,H 13) -179.80 0.000003 -0.01 -179.81 77. D(C 17,C 14,C 12,C 10) -0.09 -0.000003 -0.00 -0.09 78. D(H 15,C 14,C 12,H 13) -0.01 0.000006 -0.02 -0.03 79. D(H 15,C 14,C 12,C 10) 179.70 0.000001 -0.01 179.69 80. D(H 16,C 17,C 14,C 12) 179.77 0.000003 -0.02 179.75 81. D(C 7,C 17,C 14,H 15) 179.85 -0.000012 0.04 179.89 82. D(C 7,C 17,C 14,C 12) -0.36 -0.000009 0.03 -0.33 83. D(H 16,C 17,C 7,C 8) -179.40 0.000004 0.01 -179.39 84. D(H 16,C 17,C 7,C 1) 1.94 0.000009 -0.01 1.93 85. D(C 14,C 17,C 7,C 8) 0.73 0.000016 -0.03 0.70 86. D(H 16,C 17,C 14,H 15) -0.02 0.000000 -0.01 -0.03 87. D(C 14,C 17,C 7,C 1) -177.93 0.000021 -0.05 -177.98 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 13 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.510317 -0.700448 -0.450426 C -0.285483 0.349441 -0.662324 C 1.011632 0.728875 0.018847 H 1.814249 0.069626 -0.315416 H 0.937472 0.640669 1.105537 H 1.314296 1.751720 -0.214210 H -0.144581 0.400811 -1.748972 C -1.502473 1.160681 -0.317846 C -1.434112 2.408548 0.290243 H -0.472484 2.824131 0.565532 C -2.584418 3.140130 0.551848 H -2.504225 4.111832 1.025883 C -3.828350 2.635635 0.215000 H -4.726336 3.206277 0.421774 C -3.913371 1.388059 -0.385308 H -4.880138 0.975138 -0.651339 H -2.841035 -0.313400 -1.109057 C -2.763726 0.663566 -0.642716 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.964359 -1.323654 -0.851182 1 C 6.0000 0 12.011 -0.539485 0.660347 -1.251610 2 C 6.0000 0 12.011 1.911707 1.377373 0.035615 3 H 1.0000 0 1.008 3.428433 0.131574 -0.596051 4 H 1.0000 0 1.008 1.771565 1.210689 2.089162 5 H 1.0000 0 1.008 2.483659 3.310271 -0.404798 6 H 1.0000 0 1.008 -0.273218 0.757422 -3.305079 7 C 6.0000 0 12.011 -2.839262 2.193370 -0.600642 8 C 6.0000 0 12.011 -2.710080 4.551496 0.548481 9 H 1.0000 0 1.008 -0.892865 5.336833 1.068701 10 C 6.0000 0 12.011 -4.883842 5.933986 1.042842 11 H 1.0000 0 1.008 -4.732299 7.770237 1.938637 12 C 6.0000 0 12.011 -7.234533 4.980629 0.406291 13 H 1.0000 0 1.008 -8.931480 6.058985 0.797037 14 C 6.0000 0 12.011 -7.395199 2.623051 -0.728126 15 H 1.0000 0 1.008 -9.222124 1.842744 -1.230852 16 H 1.0000 0 1.008 -5.368778 -0.592240 -2.095814 17 C 6.0000 0 12.011 -5.222686 1.253958 -1.214557 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094402220712 0.00000000 0.00000000 C 2 1 0 1.513429942733 109.23508087 0.00000000 H 3 2 1 1.091116383958 109.94343188 57.14138376 H 3 2 1 1.092783414658 111.66469440 297.52672122 H 3 2 1 1.091848734708 112.10950545 176.35740398 H 2 1 3 1.096949346907 105.25496988 116.80008640 C 2 1 3 1.502610749015 107.88763990 231.70705829 C 8 2 1 1.389826448348 123.03902287 140.91769258 H 9 8 2 1.083153838765 119.95744139 358.08200002 C 9 8 2 1.388111036812 120.99073754 177.96834392 H 11 9 8 1.084133139096 119.56986045 180.08889151 C 11 9 8 1.383961196622 120.45407847 0.25696973 H 13 11 9 1.083866235640 120.41909520 179.84686856 C 13 11 9 1.387099391874 119.22833417 0.12716242 H 15 13 11 1.084395989143 120.21856513 179.68729593 H 15 13 11 2.137446679694 146.27844906 0.10938211 C 17 15 13 1.085316880495 34.27845980 359.61068400 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068120477502 0.00000000 0.00000000 C 2 1 0 2.859968114642 109.23508087 0.00000000 H 3 2 1 2.061911145915 109.94343188 57.14138376 H 3 2 1 2.065061377395 111.66469440 297.52672122 H 3 2 1 2.063295088266 112.10950545 176.35740398 H 2 1 3 2.072933848438 105.25496988 116.80008640 C 2 1 3 2.839522801524 107.88763990 231.70705829 C 8 2 1 2.626391361057 123.03902287 140.91769258 H 9 8 2 2.046864116171 119.95744139 358.08200002 C 9 8 2 2.623149703048 120.99073754 177.96834392 H 11 9 8 2.048714725601 119.56986045 180.08889151 C 11 9 8 2.615307641590 120.45407847 0.25696973 H 13 11 9 2.048210351165 120.41909520 179.84686856 C 13 11 9 2.621237971171 119.22833417 0.12716242 H 15 13 11 2.049211440202 120.21856513 179.68729593 H 15 13 11 4.039188850480 146.27844906 0.10938211 C 17 15 13 2.050951672658 34.27845980 359.61068400 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 1 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17C basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 1 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17C basis set group => 2 ************************************************************ * 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 ... 220 # of primitive gaussian functions ... 448 # of contracted shells ... 128 # of contracted basis functions ... 308 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 272 # of primitive gaussian functions ... 720 # of contracted shells ... 170 # of contracted aux-basis functions ... 502 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) 7570 of 8256 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.024 sec) Shell pair data done in ( 0.026 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.309 sec ( 0.005 min) One electron matrix time ... 0.055 sec ( 0.001 min) = 17.7% Schwartz matrix evaluation time ... 0.195 sec ( 0.003 min) = 63.1% Two index repulsion integral time ... 0.006 sec ( 0.000 min) = 2.0% 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 .... 502 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... EtPh Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 308 Nuclear Repulsion ENuc .... 341.2095839812 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 ... 8.042e-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 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: EtPh.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) ... 21188 ( 0.0 sec) # of grid points (after weights+screening) ... 19520 ( 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 ... 19520 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 89.51 (69.93%) Average number of basis functions per batch ... 219.51 (71.27%) Average number of large shells per batch ... 71.17 (79.51%) Average number of large basis fcns per batch ... 171.07 (77.93%) Maximum spatial batch extension ... 11.51, 16.68, 14.88 au Average spatial batch extension ... 0.32, 0.35, 0.35 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) ... 7840 ( 0.0 sec) # of grid points (after weights+screening) ... 7263 ( 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 ... 7263 Total number of batches ... 123 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 92.59 (72.33%) Average number of basis functions per batch ... 227.41 (73.83%) Average number of large shells per batch ... 74.53 (80.50%) Average number of large basis fcns per batch ... 180.53 (79.38%) Maximum spatial batch extension ... 8.80, 13.63, 20.37 au Average spatial batch extension ... 0.42, 0.51, 0.59 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) ... 10008 ( 0.0 sec) # of grid points (after weights+screening) ... 9247 ( 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 ... 9247 Total number of batches ... 152 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 91.65 (71.60%) Average number of basis functions per batch ... 224.65 (72.94%) Average number of large shells per batch ... 73.15 (79.81%) Average number of large basis fcns per batch ... 176.25 (78.46%) Maximum spatial batch extension ... 9.21, 15.22, 18.42 au Average spatial batch extension ... 0.35, 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 ... 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) ... 18424 ( 0.0 sec) # of grid points (after weights+screening) ... 17007 ( 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 ... 17007 Total number of batches ... 273 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 90.14 (70.42%) Average number of basis functions per batch ... 220.53 (71.60%) Average number of large shells per batch ... 71.64 (79.48%) Average number of large basis fcns per batch ... 171.97 (77.98%) Maximum spatial batch extension ... 11.01, 16.32, 14.37 au Average spatial batch extension ... 0.33, 0.37, 0.37 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 546 GEPOL Volume ... 1011.1293 GEPOL Surface-area ... 570.1171 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 -310.27283309 -310.2728330931 0.000076 0.000076 0.000026 0.000001 *** Restarting incremental Fock matrix formation *** 1 -310.27283335 -0.0000002606 0.000069 0.000164 0.000238 0.000006 2 -310.27283451 -0.0000011568 0.000010 0.000050 0.000018 0.000001 3 -310.27283451 0.0000000035 0.000023 0.000045 0.000012 0.000000 4 -310.27283452 -0.0000000118 0.000005 0.000017 0.000004 0.000000 5 -310.27283452 0.0000000014 0.000006 0.000010 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) ... 83636 ( 0.0 sec) # of grid points (after weights+screening) ... 75888 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 75888 Total number of batches ... 1194 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Average number of shells per batch ... 85.80 (67.03%) Average number of basis functions per batch ... 208.73 (67.77%) Average number of large shells per batch ... 67.30 (78.44%) Average number of large basis fcns per batch ... 160.54 (76.91%) Maximum spatial batch extension ... 10.30, 14.00, 15.39 au Average spatial batch extension ... 0.21, 0.22, 0.23 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000254632 Integrated number of electrons ... 57.999982397 Previous integrated no of electrons ... 57.996440075 Old exchange energy = -5.232835782 Eh New exchange energy = -5.232830362 Eh Exchange energy change after final integration = 0.000005420 Eh Total energy after final integration = -310.273083727 Eh Final COS-X integration done in = 3.225 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.27308373 Eh -8442.95984 eV Components: Nuclear Repulsion : 341.20958398 Eh 9284.78481 eV Electronic Energy : -651.48266771 Eh -17727.74465 eV One Electron Energy: -1093.92433695 Eh -29767.19454 eV Two Electron Energy: 442.44166925 Eh 12039.44989 eV CPCM Dielectric : -0.00550738 Eh -0.14986 eV Virial components: Potential Energy : -619.11129347 Eh -16846.87477 eV Kinetic Energy : 308.83820975 Eh 8403.91493 eV Virial Ratio : 2.00464604 DFT components: N(Alpha) : 28.999991198717 electrons N(Beta) : 28.999991198717 electrons N(Total) : 57.999982397435 electrons E(X) : -39.029005700972 Eh E(C) : -2.248381577477 Eh E(XC) : -41.277387278450 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03142459 Charge-correction : -0.00000448 Eh -0.00012 eV Free-energy (cav+disp) : 0.00382601 Eh 0.10411 eV Corrected G(solv) : -310.26926220 Eh -8442.85585 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.6691e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.7703e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 4.8442e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4721e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (EtPh.gbw) **** **** DENSITY FILE WAS UPDATED (EtPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPh.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 -10.042978 -273.2833 1 1.0000 -10.033201 -273.0173 2 1.0000 -10.032895 -273.0090 3 1.0000 -10.030991 -272.9571 4 1.0000 -10.030172 -272.9349 5 1.0000 -10.030142 -272.9340 6 1.0000 -10.029990 -272.9299 7 1.0000 -10.016346 -272.5586 8 1.0000 -0.832085 -22.6422 9 1.0000 -0.759879 -20.6774 10 1.0000 -0.717893 -19.5348 11 1.0000 -0.695921 -18.9370 12 1.0000 -0.610702 -16.6180 13 1.0000 -0.577570 -15.7165 14 1.0000 -0.548620 -14.9287 15 1.0000 -0.490694 -13.3525 16 1.0000 -0.440246 -11.9797 17 1.0000 -0.429356 -11.6834 18 1.0000 -0.423180 -11.5153 19 1.0000 -0.406860 -11.0712 20 1.0000 -0.393480 -10.7071 21 1.0000 -0.360875 -9.8199 22 1.0000 -0.355621 -9.6769 23 1.0000 -0.342262 -9.3134 24 1.0000 -0.325537 -8.8583 25 1.0000 -0.312456 -8.5024 26 1.0000 -0.310432 -8.4473 27 1.0000 -0.246676 -6.7124 28 1.0000 -0.235458 -6.4071 29 0.0000 -0.023382 -0.6363 30 0.0000 -0.018950 -0.5157 31 0.0000 0.036906 1.0043 32 0.0000 0.052775 1.4361 33 0.0000 0.061017 1.6603 34 0.0000 0.085163 2.3174 35 0.0000 0.090833 2.4717 36 0.0000 0.092046 2.5047 37 0.0000 0.105150 2.8613 38 0.0000 0.118093 3.2135 39 0.0000 0.125905 3.4261 40 0.0000 0.138985 3.7820 41 0.0000 0.144145 3.9224 42 0.0000 0.149843 4.0774 43 0.0000 0.169151 4.6028 44 0.0000 0.181092 4.9278 45 0.0000 0.193672 5.2701 46 0.0000 0.197577 5.3763 47 0.0000 0.215120 5.8537 48 0.0000 0.222472 6.0538 49 0.0000 0.228621 6.2211 50 0.0000 0.233416 6.3516 51 0.0000 0.242825 6.6076 52 0.0000 0.247102 6.7240 53 0.0000 0.255364 6.9488 54 0.0000 0.264583 7.1997 55 0.0000 0.282509 7.6875 56 0.0000 0.308826 8.4036 57 0.0000 0.316315 8.6074 58 0.0000 0.320591 8.7237 59 0.0000 0.340345 9.2613 60 0.0000 0.345053 9.3894 61 0.0000 0.353117 9.6088 62 0.0000 0.358153 9.7458 63 0.0000 0.369254 10.0479 64 0.0000 0.387235 10.5372 65 0.0000 0.400968 10.9109 66 0.0000 0.406914 11.0727 67 0.0000 0.410334 11.1658 68 0.0000 0.419428 11.4132 69 0.0000 0.423211 11.5162 70 0.0000 0.423606 11.5269 71 0.0000 0.437485 11.9046 72 0.0000 0.446831 12.1589 73 0.0000 0.455269 12.3885 74 0.0000 0.460427 12.5289 75 0.0000 0.478673 13.0254 76 0.0000 0.485996 13.2246 77 0.0000 0.492925 13.4132 78 0.0000 0.499051 13.5799 79 0.0000 0.506173 13.7737 80 0.0000 0.514131 13.9902 81 0.0000 0.533928 14.5289 82 0.0000 0.564314 15.3558 83 0.0000 0.578687 15.7469 84 0.0000 0.605965 16.4892 85 0.0000 0.637877 17.3575 86 0.0000 0.643986 17.5238 87 0.0000 0.663685 18.0598 88 0.0000 0.678023 18.4499 89 0.0000 0.684618 18.6294 90 0.0000 0.696355 18.9488 91 0.0000 0.710372 19.3302 92 0.0000 0.733304 19.9542 93 0.0000 0.742772 20.2119 94 0.0000 0.770073 20.9547 95 0.0000 0.794570 21.6213 96 0.0000 0.798940 21.7403 97 0.0000 0.806291 21.9403 98 0.0000 0.829407 22.5693 99 0.0000 0.843080 22.9414 100 0.0000 0.860583 23.4177 101 0.0000 0.870542 23.6887 102 0.0000 0.884802 24.0767 103 0.0000 0.910129 24.7659 104 0.0000 0.933708 25.4075 105 0.0000 0.947719 25.7887 106 0.0000 0.988665 26.9030 107 0.0000 0.993911 27.0457 108 0.0000 1.002112 27.2688 109 0.0000 1.011547 27.5256 110 0.0000 1.042370 28.3643 111 0.0000 1.057519 28.7766 112 0.0000 1.093147 29.7461 113 0.0000 1.108254 30.1571 114 0.0000 1.116694 30.3868 115 0.0000 1.133616 30.8472 116 0.0000 1.189637 32.3717 117 0.0000 1.191140 32.4126 118 0.0000 1.196027 32.5456 119 0.0000 1.216429 33.1007 120 0.0000 1.225735 33.3539 121 0.0000 1.239310 33.7233 122 0.0000 1.250939 34.0398 123 0.0000 1.263150 34.3721 124 0.0000 1.281614 34.8745 125 0.0000 1.318949 35.8904 126 0.0000 1.346446 36.6387 127 0.0000 1.377682 37.4886 128 0.0000 1.391556 37.8662 129 0.0000 1.436440 39.0875 130 0.0000 1.443644 39.2835 131 0.0000 1.449976 39.4558 132 0.0000 1.468795 39.9679 133 0.0000 1.479549 40.2606 134 0.0000 1.513234 41.1772 135 0.0000 1.522257 41.4227 136 0.0000 1.529821 41.6286 137 0.0000 1.542747 41.9803 138 0.0000 1.553681 42.2778 139 0.0000 1.569781 42.7159 140 0.0000 1.588372 43.2218 141 0.0000 1.599403 43.5220 142 0.0000 1.612979 43.8914 143 0.0000 1.644540 44.7502 144 0.0000 1.649883 44.8956 145 0.0000 1.670184 45.4480 146 0.0000 1.679315 45.6965 147 0.0000 1.680728 45.7349 148 0.0000 1.704799 46.3899 149 0.0000 1.709455 46.5166 150 0.0000 1.726580 46.9826 151 0.0000 1.775868 48.3238 152 0.0000 1.792619 48.7797 153 0.0000 1.832612 49.8679 154 0.0000 1.876990 51.0755 155 0.0000 1.889399 51.4132 156 0.0000 1.900716 51.7211 157 0.0000 1.932334 52.5815 158 0.0000 1.940797 52.8118 159 0.0000 1.948733 53.0277 160 0.0000 1.980245 53.8852 161 0.0000 2.028184 55.1897 162 0.0000 2.041556 55.5536 163 0.0000 2.053906 55.8896 164 0.0000 2.074602 56.4528 165 0.0000 2.096385 57.0455 166 0.0000 2.132996 58.0418 167 0.0000 2.159160 58.7537 168 0.0000 2.176339 59.2212 169 0.0000 2.198733 59.8306 170 0.0000 2.214620 60.2629 171 0.0000 2.241837 61.0035 172 0.0000 2.242831 61.0305 173 0.0000 2.303396 62.6786 174 0.0000 2.317440 63.0607 175 0.0000 2.352612 64.0178 176 0.0000 2.375873 64.6508 177 0.0000 2.410944 65.6051 178 0.0000 2.430375 66.1339 179 0.0000 2.450689 66.6866 180 0.0000 2.459983 66.9395 181 0.0000 2.489284 67.7369 182 0.0000 2.495451 67.9047 183 0.0000 2.519321 68.5542 184 0.0000 2.530248 68.8515 185 0.0000 2.539285 69.0974 186 0.0000 2.560039 69.6622 187 0.0000 2.576148 70.1005 188 0.0000 2.583065 70.2888 189 0.0000 2.604061 70.8601 190 0.0000 2.610788 71.0432 191 0.0000 2.634948 71.7006 192 0.0000 2.642762 71.9132 193 0.0000 2.646162 72.0057 194 0.0000 2.654727 72.2388 195 0.0000 2.672526 72.7231 196 0.0000 2.697454 73.4015 197 0.0000 2.706164 73.6385 198 0.0000 2.725443 74.1631 199 0.0000 2.740883 74.5832 200 0.0000 2.747994 74.7767 201 0.0000 2.756513 75.0085 202 0.0000 2.770030 75.3764 203 0.0000 2.793921 76.0265 204 0.0000 2.811208 76.4969 205 0.0000 2.832809 77.0847 206 0.0000 2.836987 77.1983 207 0.0000 2.864536 77.9480 208 0.0000 2.883541 78.4651 209 0.0000 2.894896 78.7741 210 0.0000 2.898240 78.8651 211 0.0000 2.942388 80.0664 212 0.0000 2.960119 80.5489 213 0.0000 2.990896 81.3864 214 0.0000 3.012259 81.9677 215 0.0000 3.028123 82.3994 216 0.0000 3.050255 83.0016 217 0.0000 3.059118 83.2428 218 0.0000 3.082829 83.8880 219 0.0000 3.098876 84.3247 220 0.0000 3.102571 84.4252 221 0.0000 3.109621 84.6171 222 0.0000 3.129347 85.1539 223 0.0000 3.138305 85.3976 224 0.0000 3.152549 85.7852 225 0.0000 3.173601 86.3581 226 0.0000 3.186834 86.7182 227 0.0000 3.198257 87.0290 228 0.0000 3.225143 87.7606 229 0.0000 3.230949 87.9186 230 0.0000 3.251516 88.4783 231 0.0000 3.262068 88.7654 232 0.0000 3.289335 89.5074 233 0.0000 3.290801 89.5472 234 0.0000 3.302553 89.8670 235 0.0000 3.327161 90.5367 236 0.0000 3.353301 91.2480 237 0.0000 3.358645 91.3934 238 0.0000 3.368179 91.6528 239 0.0000 3.377973 91.9193 240 0.0000 3.386574 92.1534 241 0.0000 3.411107 92.8210 242 0.0000 3.436945 93.5240 243 0.0000 3.463247 94.2398 244 0.0000 3.469808 94.4183 245 0.0000 3.491989 95.0219 246 0.0000 3.510080 95.5141 247 0.0000 3.511805 95.5611 248 0.0000 3.529029 96.0297 249 0.0000 3.560416 96.8839 250 0.0000 3.573670 97.2445 251 0.0000 3.611620 98.2772 252 0.0000 3.647719 99.2595 253 0.0000 3.671594 99.9091 254 0.0000 3.698497 100.6412 255 0.0000 3.733420 101.5915 256 0.0000 3.767600 102.5216 257 0.0000 3.786772 103.0433 258 0.0000 3.853486 104.8587 259 0.0000 3.870501 105.3217 260 0.0000 3.885909 105.7410 261 0.0000 3.909820 106.3916 262 0.0000 3.924898 106.8019 263 0.0000 3.964345 107.8753 264 0.0000 4.002753 108.9204 265 0.0000 4.013282 109.2069 266 0.0000 4.054833 110.3376 267 0.0000 4.084920 111.1563 268 0.0000 4.115929 112.0001 269 0.0000 4.130418 112.3944 270 0.0000 4.149967 112.9264 271 0.0000 4.187216 113.9399 272 0.0000 4.214390 114.6794 273 0.0000 4.219662 114.8228 274 0.0000 4.222364 114.8964 275 0.0000 4.237715 115.3141 276 0.0000 4.287753 116.6757 277 0.0000 4.325542 117.7040 278 0.0000 4.341113 118.1277 279 0.0000 4.370463 118.9264 280 0.0000 4.394592 119.5829 281 0.0000 4.459158 121.3399 282 0.0000 4.531468 123.3075 283 0.0000 4.585422 124.7757 284 0.0000 4.614383 125.5638 285 0.0000 4.654853 126.6650 286 0.0000 4.674643 127.2035 287 0.0000 4.693436 127.7149 288 0.0000 4.720300 128.4459 289 0.0000 4.837183 131.6265 290 0.0000 4.862254 132.3087 291 0.0000 4.886880 132.9788 292 0.0000 4.988441 135.7424 293 0.0000 5.054391 137.5370 294 0.0000 5.205456 141.6476 295 0.0000 5.211439 141.8105 296 0.0000 5.336470 145.2127 297 0.0000 5.383339 146.4881 298 0.0000 5.452091 148.3590 299 0.0000 5.626091 153.0937 300 0.0000 21.921107 596.5037 301 0.0000 22.324956 607.4929 302 0.0000 22.510776 612.5494 303 0.0000 22.594121 614.8173 304 0.0000 22.619792 615.5158 305 0.0000 22.719013 618.2158 306 0.0000 22.794052 620.2577 307 0.0000 23.212252 631.6375 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.042978 -273.2833 1 1.0000 -10.033201 -273.0173 2 1.0000 -10.032895 -273.0090 3 1.0000 -10.030991 -272.9571 4 1.0000 -10.030172 -272.9349 5 1.0000 -10.030142 -272.9340 6 1.0000 -10.029990 -272.9299 7 1.0000 -10.016346 -272.5586 8 1.0000 -0.832085 -22.6422 9 1.0000 -0.759879 -20.6774 10 1.0000 -0.717893 -19.5348 11 1.0000 -0.695921 -18.9370 12 1.0000 -0.610702 -16.6180 13 1.0000 -0.577570 -15.7165 14 1.0000 -0.548620 -14.9287 15 1.0000 -0.490694 -13.3525 16 1.0000 -0.440246 -11.9797 17 1.0000 -0.429356 -11.6834 18 1.0000 -0.423180 -11.5153 19 1.0000 -0.406860 -11.0712 20 1.0000 -0.393480 -10.7071 21 1.0000 -0.360875 -9.8199 22 1.0000 -0.355621 -9.6769 23 1.0000 -0.342262 -9.3134 24 1.0000 -0.325537 -8.8583 25 1.0000 -0.312456 -8.5024 26 1.0000 -0.310432 -8.4473 27 1.0000 -0.246676 -6.7124 28 1.0000 -0.235458 -6.4071 29 0.0000 -0.023382 -0.6363 30 0.0000 -0.018950 -0.5157 31 0.0000 0.036906 1.0043 32 0.0000 0.052775 1.4361 33 0.0000 0.061017 1.6603 34 0.0000 0.085163 2.3174 35 0.0000 0.090833 2.4717 36 0.0000 0.092046 2.5047 37 0.0000 0.105150 2.8613 38 0.0000 0.118093 3.2135 39 0.0000 0.125905 3.4261 40 0.0000 0.138985 3.7820 41 0.0000 0.144145 3.9224 42 0.0000 0.149843 4.0774 43 0.0000 0.169151 4.6028 44 0.0000 0.181092 4.9278 45 0.0000 0.193672 5.2701 46 0.0000 0.197577 5.3763 47 0.0000 0.215120 5.8537 48 0.0000 0.222472 6.0538 49 0.0000 0.228621 6.2211 50 0.0000 0.233416 6.3516 51 0.0000 0.242825 6.6076 52 0.0000 0.247102 6.7240 53 0.0000 0.255364 6.9488 54 0.0000 0.264583 7.1997 55 0.0000 0.282509 7.6875 56 0.0000 0.308826 8.4036 57 0.0000 0.316315 8.6074 58 0.0000 0.320591 8.7237 59 0.0000 0.340345 9.2613 60 0.0000 0.345053 9.3894 61 0.0000 0.353117 9.6088 62 0.0000 0.358153 9.7458 63 0.0000 0.369254 10.0479 64 0.0000 0.387235 10.5372 65 0.0000 0.400968 10.9109 66 0.0000 0.406914 11.0727 67 0.0000 0.410334 11.1658 68 0.0000 0.419428 11.4132 69 0.0000 0.423211 11.5162 70 0.0000 0.423606 11.5269 71 0.0000 0.437485 11.9046 72 0.0000 0.446831 12.1589 73 0.0000 0.455269 12.3885 74 0.0000 0.460427 12.5289 75 0.0000 0.478673 13.0254 76 0.0000 0.485996 13.2246 77 0.0000 0.492925 13.4132 78 0.0000 0.499051 13.5799 79 0.0000 0.506173 13.7737 80 0.0000 0.514131 13.9902 81 0.0000 0.533928 14.5289 82 0.0000 0.564314 15.3558 83 0.0000 0.578687 15.7469 84 0.0000 0.605965 16.4892 85 0.0000 0.637877 17.3575 86 0.0000 0.643986 17.5238 87 0.0000 0.663685 18.0598 88 0.0000 0.678023 18.4499 89 0.0000 0.684618 18.6294 90 0.0000 0.696355 18.9488 91 0.0000 0.710372 19.3302 92 0.0000 0.733304 19.9542 93 0.0000 0.742772 20.2119 94 0.0000 0.770073 20.9547 95 0.0000 0.794570 21.6213 96 0.0000 0.798940 21.7403 97 0.0000 0.806291 21.9403 98 0.0000 0.829407 22.5693 99 0.0000 0.843080 22.9414 100 0.0000 0.860583 23.4177 101 0.0000 0.870542 23.6887 102 0.0000 0.884802 24.0767 103 0.0000 0.910129 24.7659 104 0.0000 0.933708 25.4075 105 0.0000 0.947719 25.7887 106 0.0000 0.988665 26.9030 107 0.0000 0.993911 27.0457 108 0.0000 1.002112 27.2688 109 0.0000 1.011547 27.5256 110 0.0000 1.042370 28.3643 111 0.0000 1.057519 28.7766 112 0.0000 1.093147 29.7461 113 0.0000 1.108254 30.1571 114 0.0000 1.116694 30.3868 115 0.0000 1.133616 30.8472 116 0.0000 1.189637 32.3717 117 0.0000 1.191140 32.4126 118 0.0000 1.196027 32.5456 119 0.0000 1.216429 33.1007 120 0.0000 1.225735 33.3539 121 0.0000 1.239310 33.7233 122 0.0000 1.250939 34.0398 123 0.0000 1.263150 34.3721 124 0.0000 1.281614 34.8745 125 0.0000 1.318949 35.8904 126 0.0000 1.346446 36.6387 127 0.0000 1.377682 37.4886 128 0.0000 1.391556 37.8662 129 0.0000 1.436440 39.0875 130 0.0000 1.443644 39.2835 131 0.0000 1.449976 39.4558 132 0.0000 1.468795 39.9679 133 0.0000 1.479549 40.2606 134 0.0000 1.513234 41.1772 135 0.0000 1.522257 41.4227 136 0.0000 1.529821 41.6286 137 0.0000 1.542747 41.9803 138 0.0000 1.553681 42.2778 139 0.0000 1.569781 42.7159 140 0.0000 1.588372 43.2218 141 0.0000 1.599403 43.5220 142 0.0000 1.612979 43.8914 143 0.0000 1.644540 44.7502 144 0.0000 1.649883 44.8956 145 0.0000 1.670184 45.4480 146 0.0000 1.679315 45.6965 147 0.0000 1.680728 45.7349 148 0.0000 1.704799 46.3899 149 0.0000 1.709455 46.5166 150 0.0000 1.726580 46.9826 151 0.0000 1.775868 48.3238 152 0.0000 1.792619 48.7797 153 0.0000 1.832612 49.8679 154 0.0000 1.876990 51.0755 155 0.0000 1.889399 51.4132 156 0.0000 1.900716 51.7211 157 0.0000 1.932334 52.5815 158 0.0000 1.940797 52.8118 159 0.0000 1.948733 53.0277 160 0.0000 1.980245 53.8852 161 0.0000 2.028184 55.1897 162 0.0000 2.041556 55.5536 163 0.0000 2.053906 55.8896 164 0.0000 2.074602 56.4528 165 0.0000 2.096385 57.0455 166 0.0000 2.132996 58.0418 167 0.0000 2.159160 58.7537 168 0.0000 2.176339 59.2212 169 0.0000 2.198733 59.8306 170 0.0000 2.214620 60.2629 171 0.0000 2.241837 61.0035 172 0.0000 2.242831 61.0305 173 0.0000 2.303396 62.6786 174 0.0000 2.317440 63.0607 175 0.0000 2.352612 64.0178 176 0.0000 2.375873 64.6508 177 0.0000 2.410944 65.6051 178 0.0000 2.430375 66.1339 179 0.0000 2.450689 66.6866 180 0.0000 2.459983 66.9395 181 0.0000 2.489284 67.7369 182 0.0000 2.495451 67.9047 183 0.0000 2.519321 68.5542 184 0.0000 2.530248 68.8515 185 0.0000 2.539285 69.0974 186 0.0000 2.560039 69.6622 187 0.0000 2.576148 70.1005 188 0.0000 2.583065 70.2888 189 0.0000 2.604061 70.8601 190 0.0000 2.610788 71.0432 191 0.0000 2.634948 71.7006 192 0.0000 2.642762 71.9132 193 0.0000 2.646162 72.0057 194 0.0000 2.654727 72.2388 195 0.0000 2.672526 72.7231 196 0.0000 2.697454 73.4015 197 0.0000 2.706164 73.6385 198 0.0000 2.725443 74.1631 199 0.0000 2.740883 74.5832 200 0.0000 2.747994 74.7767 201 0.0000 2.756513 75.0085 202 0.0000 2.770030 75.3764 203 0.0000 2.793921 76.0265 204 0.0000 2.811208 76.4969 205 0.0000 2.832809 77.0847 206 0.0000 2.836987 77.1983 207 0.0000 2.864536 77.9480 208 0.0000 2.883541 78.4651 209 0.0000 2.894896 78.7741 210 0.0000 2.898240 78.8651 211 0.0000 2.942388 80.0664 212 0.0000 2.960119 80.5489 213 0.0000 2.990896 81.3864 214 0.0000 3.012259 81.9677 215 0.0000 3.028123 82.3994 216 0.0000 3.050255 83.0016 217 0.0000 3.059118 83.2428 218 0.0000 3.082829 83.8880 219 0.0000 3.098876 84.3247 220 0.0000 3.102571 84.4252 221 0.0000 3.109621 84.6171 222 0.0000 3.129347 85.1539 223 0.0000 3.138305 85.3976 224 0.0000 3.152549 85.7852 225 0.0000 3.173601 86.3581 226 0.0000 3.186834 86.7182 227 0.0000 3.198257 87.0290 228 0.0000 3.225143 87.7606 229 0.0000 3.230949 87.9186 230 0.0000 3.251516 88.4783 231 0.0000 3.262068 88.7654 232 0.0000 3.289335 89.5074 233 0.0000 3.290801 89.5472 234 0.0000 3.302553 89.8670 235 0.0000 3.327161 90.5367 236 0.0000 3.353301 91.2480 237 0.0000 3.358645 91.3934 238 0.0000 3.368179 91.6528 239 0.0000 3.377973 91.9193 240 0.0000 3.386574 92.1534 241 0.0000 3.411107 92.8210 242 0.0000 3.436945 93.5240 243 0.0000 3.463247 94.2398 244 0.0000 3.469808 94.4183 245 0.0000 3.491989 95.0219 246 0.0000 3.510080 95.5141 247 0.0000 3.511805 95.5611 248 0.0000 3.529029 96.0297 249 0.0000 3.560416 96.8839 250 0.0000 3.573670 97.2445 251 0.0000 3.611620 98.2772 252 0.0000 3.647719 99.2595 253 0.0000 3.671594 99.9091 254 0.0000 3.698497 100.6412 255 0.0000 3.733420 101.5915 256 0.0000 3.767600 102.5216 257 0.0000 3.786772 103.0433 258 0.0000 3.853486 104.8587 259 0.0000 3.870501 105.3217 260 0.0000 3.885909 105.7410 261 0.0000 3.909820 106.3916 262 0.0000 3.924898 106.8019 263 0.0000 3.964345 107.8753 264 0.0000 4.002753 108.9204 265 0.0000 4.013282 109.2069 266 0.0000 4.054833 110.3376 267 0.0000 4.084920 111.1563 268 0.0000 4.115929 112.0001 269 0.0000 4.130418 112.3944 270 0.0000 4.149967 112.9264 271 0.0000 4.187216 113.9399 272 0.0000 4.214390 114.6794 273 0.0000 4.219662 114.8228 274 0.0000 4.222364 114.8964 275 0.0000 4.237715 115.3141 276 0.0000 4.287753 116.6757 277 0.0000 4.325542 117.7040 278 0.0000 4.341113 118.1277 279 0.0000 4.370463 118.9264 280 0.0000 4.394592 119.5829 281 0.0000 4.459158 121.3399 282 0.0000 4.531468 123.3075 283 0.0000 4.585422 124.7757 284 0.0000 4.614383 125.5638 285 0.0000 4.654853 126.6650 286 0.0000 4.674643 127.2035 287 0.0000 4.693436 127.7149 288 0.0000 4.720300 128.4459 289 0.0000 4.837183 131.6265 290 0.0000 4.862254 132.3087 291 0.0000 4.886880 132.9788 292 0.0000 4.988441 135.7424 293 0.0000 5.054391 137.5370 294 0.0000 5.205456 141.6476 295 0.0000 5.211439 141.8105 296 0.0000 5.336470 145.2127 297 0.0000 5.383339 146.4881 298 0.0000 5.452091 148.3590 299 0.0000 5.626091 153.0937 300 0.0000 21.921107 596.5037 301 0.0000 22.324956 607.4929 302 0.0000 22.510776 612.5494 303 0.0000 22.594121 614.8173 304 0.0000 22.619792 615.5158 305 0.0000 22.719013 618.2158 306 0.0000 22.794052 620.2577 307 0.0000 23.212252 631.6375 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.121322 0.000000 1 C : -0.185029 0.000000 2 C : -0.384438 0.000000 3 H : 0.138955 0.000000 4 H : 0.129534 0.000000 5 H : 0.126862 0.000000 6 H : 0.118386 0.000000 7 C : 0.167361 0.000000 8 C : -0.247898 0.000000 9 H : 0.125739 0.000000 10 C : -0.085364 0.000000 11 H : 0.118542 0.000000 12 C : -0.170564 0.000000 13 H : 0.129262 0.000000 14 C : -0.125504 0.000000 15 H : 0.131459 0.000000 16 H : 0.099839 0.000000 17 C : -0.208464 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.857536 s : 0.857536 pz : 0.004719 p : 0.021142 px : 0.004661 py : 0.011762 1 C s : 3.143418 s : 3.143418 pz : 1.028747 p : 2.933102 px : 0.896479 py : 1.007876 dz2 : 0.027665 d : 0.102952 dxz : 0.018383 dyz : 0.004471 dx2y2 : 0.029672 dxy : 0.022760 f0 : 0.000902 f : 0.005558 f+1 : 0.001052 f-1 : 0.000207 f+2 : 0.000461 f-2 : 0.000649 f+3 : 0.001285 f-3 : 0.001000 2 C s : 3.203425 s : 3.203425 pz : 1.047110 p : 3.113731 px : 1.001011 py : 1.065610 dz2 : 0.022279 d : 0.063685 dxz : 0.008766 dyz : 0.002239 dx2y2 : 0.012066 dxy : 0.018334 f0 : 0.000820 f : 0.003597 f+1 : 0.000741 f-1 : 0.000095 f+2 : 0.000252 f-2 : 0.000336 f+3 : 0.000670 f-3 : 0.000682 3 H s : 0.839852 s : 0.839852 pz : 0.005147 p : 0.021193 px : 0.008800 py : 0.007247 4 H s : 0.849842 s : 0.849842 pz : 0.011590 p : 0.020624 px : 0.004479 py : 0.004555 5 H s : 0.851751 s : 0.851751 pz : 0.004750 p : 0.021387 px : 0.005395 py : 0.011242 6 H s : 0.860620 s : 0.860620 pz : 0.011903 p : 0.020995 px : 0.004505 py : 0.004587 7 C s : 3.165985 s : 3.165985 pz : 0.878757 p : 2.513511 px : 0.812404 py : 0.822350 dz2 : 0.016310 d : 0.143459 dxz : 0.029233 dyz : 0.018233 dx2y2 : 0.036571 dxy : 0.043112 f0 : 0.000744 f : 0.009684 f+1 : 0.001026 f-1 : 0.001471 f+2 : 0.000953 f-2 : 0.001454 f+3 : 0.002766 f-3 : 0.001271 8 C s : 3.229969 s : 3.229969 pz : 0.992465 p : 2.915696 px : 0.983405 py : 0.939826 dz2 : 0.010688 d : 0.095044 dxz : 0.013848 dyz : 0.014287 dx2y2 : 0.028351 dxy : 0.027871 f0 : 0.000747 f : 0.007188 f+1 : 0.000473 f-1 : 0.001486 f+2 : 0.000669 f-2 : 0.001165 f+3 : 0.001814 f-3 : 0.000835 9 H s : 0.851554 s : 0.851554 pz : 0.005472 p : 0.022708 px : 0.011759 py : 0.005477 10 C s : 3.147407 s : 3.147407 pz : 0.946373 p : 2.832201 px : 0.913762 py : 0.972066 dz2 : 0.007019 d : 0.098441 dxz : 0.022975 dyz : 0.010038 dx2y2 : 0.037948 dxy : 0.020462 f0 : 0.000978 f : 0.007315 f+1 : 0.000944 f-1 : 0.000635 f+2 : 0.000836 f-2 : 0.001043 f+3 : 0.002039 f-3 : 0.000841 11 H s : 0.859736 s : 0.859736 pz : 0.006486 p : 0.021722 px : 0.003800 py : 0.011436 12 C s : 3.185367 s : 3.185367 pz : 0.979969 p : 2.883092 px : 0.972354 py : 0.930769 dz2 : 0.011098 d : 0.094944 dxz : 0.014910 dyz : 0.013123 dx2y2 : 0.020356 dxy : 0.035457 f0 : 0.000663 f : 0.007161 f+1 : 0.000687 f-1 : 0.001469 f+2 : 0.000810 f-2 : 0.000943 f+3 : 0.001609 f-3 : 0.000980 13 H s : 0.848817 s : 0.848817 pz : 0.005081 p : 0.021920 px : 0.010199 py : 0.006640 14 C s : 3.130098 s : 3.130098 pz : 0.974597 p : 2.892498 px : 0.968105 py : 0.949796 dz2 : 0.010321 d : 0.095797 dxz : 0.013972 dyz : 0.014923 dx2y2 : 0.028349 dxy : 0.028231 f0 : 0.000765 f : 0.007111 f+1 : 0.000502 f-1 : 0.001477 f+2 : 0.000672 f-2 : 0.001129 f+3 : 0.001813 f-3 : 0.000754 15 H s : 0.846375 s : 0.846375 pz : 0.005228 p : 0.022166 px : 0.011522 py : 0.005416 16 H s : 0.878291 s : 0.878291 pz : 0.006475 p : 0.021870 px : 0.003862 py : 0.011533 17 C s : 3.253291 s : 3.253291 pz : 0.959065 p : 2.854881 px : 0.930659 py : 0.965157 dz2 : 0.005973 d : 0.093092 dxz : 0.021340 dyz : 0.009967 dx2y2 : 0.035823 dxy : 0.019990 f0 : 0.000992 f : 0.007200 f+1 : 0.000885 f-1 : 0.000605 f+2 : 0.000837 f-2 : 0.000972 f+3 : 0.001984 f-3 : 0.000926 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 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 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 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 H : 0.153129 0.000000 1 C : -0.254376 0.000000 2 C : -0.319255 0.000000 3 H : 0.127078 0.000000 4 H : 0.126156 0.000000 5 H : 0.124393 0.000000 6 H : 0.155559 0.000000 7 C : -0.154580 0.000000 8 C : -0.127398 0.000000 9 H : 0.154523 0.000000 10 C : -0.151600 0.000000 11 H : 0.150500 0.000000 12 C : -0.162239 0.000000 13 H : 0.150266 0.000000 14 C : -0.155723 0.000000 15 H : 0.151349 0.000000 16 H : 0.153449 0.000000 17 C : -0.121232 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.787154 s : 0.787154 pz : 0.014500 p : 0.059717 px : 0.013163 py : 0.032054 1 C s : 2.765417 s : 2.765417 pz : 1.026884 p : 3.050429 px : 1.008097 py : 1.015448 dz2 : 0.104765 d : 0.399782 dxz : 0.073892 dyz : 0.021180 dx2y2 : 0.113461 dxy : 0.086484 f0 : 0.004688 f : 0.038748 f+1 : 0.006202 f-1 : 0.002225 f+2 : 0.005109 f-2 : 0.006462 f+3 : 0.007545 f-3 : 0.006518 2 C s : 2.829367 s : 2.829367 pz : 1.073587 p : 3.199604 px : 1.049274 py : 1.076744 dz2 : 0.085136 d : 0.265089 dxz : 0.042221 dyz : 0.013448 dx2y2 : 0.051649 dxy : 0.072634 f0 : 0.003204 f : 0.025194 f+1 : 0.004281 f-1 : 0.001445 f+2 : 0.003957 f-2 : 0.004602 f+3 : 0.003605 f-3 : 0.004101 3 H s : 0.810285 s : 0.810285 pz : 0.015874 p : 0.062637 px : 0.024570 py : 0.022192 4 H s : 0.811305 s : 0.811305 pz : 0.035434 p : 0.062539 px : 0.013214 py : 0.013890 5 H s : 0.812655 s : 0.812655 pz : 0.014750 p : 0.062952 px : 0.014690 py : 0.033512 6 H s : 0.784583 s : 0.784583 pz : 0.033413 p : 0.059858 px : 0.012941 py : 0.013505 7 C s : 2.710263 s : 2.710263 pz : 0.864878 p : 2.854544 px : 0.997780 py : 0.991886 dz2 : 0.060870 d : 0.531471 dxz : 0.093909 dyz : 0.070393 dx2y2 : 0.146774 dxy : 0.159526 f0 : 0.004376 f : 0.058304 f+1 : 0.005952 f-1 : 0.004859 f+2 : 0.006886 f-2 : 0.009325 f+3 : 0.017971 f-3 : 0.008934 8 C s : 2.755868 s : 2.755868 pz : 0.923885 p : 2.941083 px : 1.005690 py : 1.011507 dz2 : 0.040758 d : 0.387280 dxz : 0.050938 dyz : 0.059286 dx2y2 : 0.115225 dxy : 0.121073 f0 : 0.003803 f : 0.043166 f+1 : 0.003210 f-1 : 0.004574 f+2 : 0.005109 f-2 : 0.006948 f+3 : 0.012504 f-3 : 0.007017 9 H s : 0.783897 s : 0.783897 pz : 0.015116 p : 0.061581 px : 0.031371 py : 0.015094 10 C s : 2.764464 s : 2.764464 pz : 0.904957 p : 2.947369 px : 1.070787 py : 0.971624 dz2 : 0.026049 d : 0.395896 dxz : 0.086580 dyz : 0.038045 dx2y2 : 0.144225 dxy : 0.100998 f0 : 0.003711 f : 0.043871 f+1 : 0.006456 f-1 : 0.001384 f+2 : 0.003502 f-2 : 0.007791 f+3 : 0.013669 f-3 : 0.007356 11 H s : 0.789329 s : 0.789329 pz : 0.017698 p : 0.060171 px : 0.011201 py : 0.031273 12 C s : 2.764634 s : 2.764634 pz : 0.926554 p : 2.961018 px : 1.018092 py : 1.016372 dz2 : 0.045855 d : 0.392495 dxz : 0.054743 dyz : 0.053807 dx2y2 : 0.099294 dxy : 0.138796 f0 : 0.003573 f : 0.044091 f+1 : 0.003821 f-1 : 0.004609 f+2 : 0.006386 f-2 : 0.005976 f+3 : 0.012038 f-3 : 0.007688 13 H s : 0.789260 s : 0.789260 pz : 0.014153 p : 0.060474 px : 0.027941 py : 0.018379 14 C s : 2.764257 s : 2.764257 pz : 0.915707 p : 2.951186 px : 1.008404 py : 1.027075 dz2 : 0.042942 d : 0.396166 dxz : 0.050872 dyz : 0.062620 dx2y2 : 0.117247 dxy : 0.122485 f0 : 0.003822 f : 0.044114 f+1 : 0.003273 f-1 : 0.004817 f+2 : 0.005248 f-2 : 0.007045 f+3 : 0.012776 f-3 : 0.007133 15 H s : 0.788545 s : 0.788545 pz : 0.014459 p : 0.060106 px : 0.030582 py : 0.015066 16 H s : 0.786397 s : 0.786397 pz : 0.017819 p : 0.060153 px : 0.010973 py : 0.031361 17 C s : 2.757115 s : 2.757115 pz : 0.908941 p : 2.932550 px : 1.050735 py : 0.972874 dz2 : 0.026036 d : 0.388412 dxz : 0.080245 dyz : 0.037750 dx2y2 : 0.144209 dxy : 0.100171 f0 : 0.003708 f : 0.043155 f+1 : 0.006162 f-1 : 0.001372 f+2 : 0.003467 f-2 : 0.007461 f+3 : 0.013549 f-3 : 0.007436 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 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 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 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 H 0.8787 1.0000 0.1213 0.9661 0.9661 -0.0000 1 C 6.1850 6.0000 -0.1850 3.9337 3.9337 -0.0000 2 C 6.3844 6.0000 -0.3844 3.9489 3.9489 -0.0000 3 H 0.8610 1.0000 0.1390 0.9609 0.9609 -0.0000 4 H 0.8705 1.0000 0.1295 0.9727 0.9727 0.0000 5 H 0.8731 1.0000 0.1269 0.9700 0.9700 0.0000 6 H 0.8816 1.0000 0.1184 0.9607 0.9607 -0.0000 7 C 5.8326 6.0000 0.1674 3.7196 3.7196 -0.0000 8 C 6.2479 6.0000 -0.2479 3.9655 3.9655 0.0000 9 H 0.8743 1.0000 0.1257 0.9718 0.9718 -0.0000 10 C 6.0854 6.0000 -0.0854 3.9024 3.9024 -0.0000 11 H 0.8815 1.0000 0.1185 0.9657 0.9657 -0.0000 12 C 6.1706 6.0000 -0.1706 3.9482 3.9482 -0.0000 13 H 0.8707 1.0000 0.1293 0.9639 0.9639 0.0000 14 C 6.1255 6.0000 -0.1255 3.9105 3.9105 -0.0000 15 H 0.8685 1.0000 0.1315 0.9611 0.9611 -0.0000 16 H 0.9002 1.0000 0.0998 0.9755 0.9755 -0.0000 17 C 6.2085 6.0000 -0.2085 3.9560 3.9560 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9524 B( 1-C , 2-C ) : 1.0520 B( 1-C , 6-H ) : 0.9211 B( 1-C , 7-C ) : 0.9960 B( 2-C , 3-H ) : 0.9582 B( 2-C , 4-H ) : 0.9623 B( 2-C , 5-H ) : 0.9609 B( 7-C , 8-C ) : 1.3746 B( 7-C , 17-C ) : 1.3279 B( 8-C , 9-H ) : 0.9721 B( 8-C , 10-C ) : 1.4151 B( 10-C , 11-H ) : 0.9651 B( 10-C , 12-C ) : 1.4087 B( 12-C , 13-H ) : 0.9706 B( 12-C , 14-C ) : 1.3970 B( 14-C , 15-H ) : 0.9672 B( 14-C , 17-C ) : 1.4314 B( 16-H , 17-C ) : 0.9911 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.082 sec Sum of individual times .... 19.740 sec ( 98.3%) Fock matrix formation .... 18.676 sec ( 93.0%) Split-RI-J .... 1.734 sec ( 9.3% of F) Chain of spheres X .... 13.402 sec ( 71.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.241 sec ( 6.6% of F) Basis function eval. .... 0.207 sec ( 16.7% of XC) Density eval. .... 0.324 sec ( 26.1% of XC) XC-Functional eval. .... 0.018 sec ( 1.4% of XC) XC-Potential eval. .... 0.639 sec ( 51.5% of XC) Diagonalization .... 0.026 sec ( 0.1%) Density matrix formation .... 0.012 sec ( 0.1%) Population analysis .... 0.037 sec ( 0.2%) Initial guess .... 0.043 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.032 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.135 sec ( 0.7%) Grid generation .... 0.812 sec ( 4.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.273083727252 ------------------------- -------------------- *** 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 ... EtPh.gbw Electron density file ... EtPh.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.486565, 2.899638 -0.223898) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -5.81573 2.07385 0.07963 Nuclear contribution : 6.03905 -2.23086 -0.17439 ----------------------------------------- Total Dipole Moment : 0.22332 -0.15700 -0.09475 ----------------------------------------- Magnitude (a.u.) : 0.28896 Magnitude (Debye) : 0.73448 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.162653 0.049149 0.038432 Rotational constants in MHz : 4876.225426 1473.451615 1152.164374 Dipole components along the rotational axes: x,y,z [a.u.] : 0.271746 -0.089500 -0.040535 x,y,z [Debye]: 0.690724 -0.227492 -0.103032 ************************************************************ * 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 ... 18 Basis set dimensions ... 308 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 ( 21.4 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.6 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 ( 35.5 sec) Exchange-correlation integral derivatives ... done ( 47.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 17.7 sec) XC Response fock operator R(S(x)) ... done ( 16.6 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: 0.002411374987 CP-SCF ITERATION 2: 0.000335131954 CP-SCF ITERATION 3: 0.000034705032 CP-SCF ITERATION 4: 0.000003232248 CP-SCF ITERATION 5: 0.000000211511 CP-SCF ITERATION 6: 0.000000025765 CP-SCF ITERATION 7: 0.000000008518 ... done ( 141.3 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 ( 169.3 sec) Exchange-correlation Hessian ... done ( 17.9 sec) Dipol derivatives ... done ( 1.3 sec) Total SCF Hessian time: 0 days 0 hours 7 min 58 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 434.8 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: -42.87 cm**-1 ***imaginary mode*** 7: 165.99 cm**-1 8: 224.27 cm**-1 9: 271.92 cm**-1 10: 400.88 cm**-1 11: 407.97 cm**-1 12: 471.23 cm**-1 13: 545.70 cm**-1 14: 624.65 cm**-1 15: 707.41 cm**-1 16: 713.54 cm**-1 17: 771.58 cm**-1 18: 790.68 cm**-1 19: 848.16 cm**-1 20: 913.23 cm**-1 21: 960.74 cm**-1 22: 976.87 cm**-1 23: 989.25 cm**-1 24: 1011.58 cm**-1 25: 1051.70 cm**-1 26: 1060.95 cm**-1 27: 1086.21 cm**-1 28: 1109.90 cm**-1 29: 1154.98 cm**-1 30: 1182.09 cm**-1 31: 1212.36 cm**-1 32: 1276.04 cm**-1 33: 1315.53 cm**-1 34: 1354.39 cm**-1 35: 1376.51 cm**-1 36: 1379.42 cm**-1 37: 1428.68 cm**-1 38: 1456.80 cm**-1 39: 1467.98 cm**-1 40: 1471.74 cm**-1 41: 1519.70 cm**-1 42: 1628.31 cm**-1 43: 1651.04 cm**-1 44: 3010.82 cm**-1 45: 3031.49 cm**-1 46: 3050.99 cm**-1 47: 3104.27 cm**-1 48: 3111.03 cm**-1 49: 3159.07 cm**-1 50: 3168.95 cm**-1 51: 3177.15 cm**-1 52: 3187.39 cm**-1 53: 3194.70 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 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.025714 -0.034755 0.178913 -0.001216 -0.281618 0.016050 1 -0.046762 -0.009946 -0.042560 -0.027893 -0.003108 0.001399 2 0.442686 0.226598 -0.251770 0.177834 0.095343 -0.001807 3 -0.030378 -0.001255 0.022696 -0.003712 -0.161863 0.014115 4 -0.097226 -0.054863 0.022791 -0.049219 -0.059542 0.003304 5 0.124709 0.037178 -0.090432 0.067624 -0.052671 0.004425 6 0.040962 -0.070852 -0.113150 0.006739 -0.270438 0.023729 7 0.124591 0.064109 0.204160 0.016267 0.020039 0.001542 8 -0.140049 0.105649 0.074716 0.015537 -0.040541 0.005286 9 0.026244 -0.070021 0.063664 0.131587 -0.116752 0.016739 10 0.080423 -0.113131 0.402982 0.382559 0.191316 -0.002965 11 -0.087539 0.458055 0.108990 -0.407736 -0.002317 -0.004039 12 0.194075 -0.252778 -0.224898 0.219085 -0.355948 0.029789 13 0.383640 0.437024 0.097427 -0.466379 -0.030981 0.000297 14 -0.108638 0.123288 0.058466 -0.009140 -0.050023 0.005341 15 -0.041075 0.045385 -0.293803 -0.306456 -0.451927 0.033638 16 0.084018 -0.037292 0.284110 0.194559 0.090649 -0.002267 17 -0.427667 -0.188926 0.199616 0.396882 0.038209 0.003331 18 -0.170845 0.093567 0.088948 -0.009914 -0.211761 0.026456 19 -0.396869 -0.266789 0.215675 -0.162708 -0.184926 0.004688 20 0.093532 0.040426 -0.072985 0.061779 -0.063763 0.005856 21 -0.013403 0.000159 -0.049475 -0.003438 0.059011 -0.005814 22 -0.039366 0.021253 -0.134565 -0.002475 0.119206 -0.013915 23 0.049979 -0.144210 -0.012845 -0.023646 0.015370 -0.001432 24 -0.003106 0.032076 0.037711 0.003516 0.092782 0.005038 25 -0.063813 0.015581 -0.157211 0.014003 0.102054 0.078313 26 0.095263 -0.138577 0.017134 -0.059765 0.060871 -0.191649 27 -0.003989 0.047355 0.068160 0.003833 0.069845 0.024194 28 -0.110086 0.012792 -0.238623 0.022820 0.127773 0.185477 29 0.167220 -0.191167 0.018020 -0.078521 0.095577 -0.419800 30 0.006633 0.044143 0.119892 0.008510 0.025861 -0.014328 31 -0.030043 -0.025793 -0.042479 0.004969 -0.000191 -0.086706 32 0.052326 0.018357 -0.009606 -0.015593 0.050562 0.175636 33 0.014369 0.069129 0.207908 0.021193 -0.100503 -0.018796 34 -0.049423 -0.050712 -0.043395 0.003560 -0.016281 -0.200245 35 0.090752 0.065088 -0.023073 -0.014898 0.104880 0.409046 36 0.009307 0.021805 0.086196 -0.001008 0.083534 -0.007007 37 0.026409 -0.056700 0.070859 -0.015082 -0.072205 0.004600 38 -0.036647 0.150420 -0.047803 0.054454 -0.071744 0.012737 39 0.017656 0.023893 0.134490 -0.001692 0.050750 -0.004008 40 0.052077 -0.115113 0.169743 -0.042305 -0.101999 0.005822 41 -0.071169 0.321045 -0.110743 0.126605 -0.133007 0.022866 42 -0.000598 -0.002978 -0.019200 -0.005062 0.112790 0.003788 43 0.049833 0.000319 0.042800 0.011760 -0.089149 0.099596 44 -0.087180 0.034422 0.024413 -0.001601 -0.034316 -0.185664 45 0.000065 -0.019681 -0.059167 -0.009194 0.133597 0.017089 46 0.095846 -0.001884 0.124907 0.014721 -0.130516 0.209693 47 -0.160873 0.098429 0.041976 0.008669 -0.041304 -0.404976 48 -0.020669 -0.036409 -0.172664 -0.018691 0.283860 -0.057280 49 0.039441 0.066449 -0.084880 0.036676 -0.055592 -0.191592 50 -0.088780 -0.174424 0.064910 -0.078503 0.132509 0.401432 51 -0.012902 -0.011827 -0.083961 -0.007940 0.140606 -0.026560 52 0.018511 0.042689 -0.080658 0.023501 -0.010674 -0.087598 53 -0.045773 -0.128566 0.041621 -0.052366 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0.013292 -0.201695 -0.444127 49 0.009730 0.006320 0.008019 0.008864 -0.080836 0.103837 50 0.004898 0.003064 0.004293 0.003759 -0.055682 0.019749 51 -0.068025 -0.015193 0.002874 -0.002331 0.053986 0.118959 52 0.011818 0.009208 0.005651 0.008481 -0.091198 0.040041 53 0.000684 0.003317 0.003024 0.003671 -0.038814 0.027528 42 43 44 45 46 47 0 0.157326 -0.013500 0.087424 -0.006104 0.182643 -0.033359 1 -0.069291 0.023649 0.395069 -0.033953 0.855656 -0.148881 2 -0.073001 0.065698 -0.101349 0.008732 -0.172995 0.030389 3 -0.026204 -0.028803 0.002210 -0.000757 -0.018980 0.004124 4 -0.020674 0.017472 -0.028639 0.002424 -0.071824 0.013172 5 -0.011381 0.004364 -0.065925 0.001488 0.046090 -0.013431 6 -0.002581 -0.000385 -0.001762 0.039147 0.003498 0.027081 7 0.006006 -0.002503 0.002673 0.014138 0.014595 0.049002 8 0.006935 -0.001621 0.006988 0.029466 -0.010727 -0.071348 9 -0.018974 0.016828 0.023990 -0.362164 0.014051 -0.094844 10 0.000662 0.009778 -0.023587 0.309683 -0.007107 0.094660 11 -0.024970 0.024873 -0.010866 0.161249 -0.010888 0.028246 12 -0.000095 0.016044 0.006066 0.055172 -0.009568 -0.049965 13 0.002622 -0.000966 0.008347 0.057965 -0.005081 -0.049339 14 0.007098 -0.001204 -0.079236 -0.640221 0.107496 0.691467 15 0.022014 -0.004001 -0.005513 -0.147189 -0.044543 -0.176020 16 -0.003990 -0.000440 -0.013422 -0.535578 -0.163529 -0.632478 17 -0.005550 0.003658 0.006294 0.130841 0.036378 0.133966 18 0.047665 -0.012314 -0.119286 0.005415 0.049362 -0.014634 19 -0.069770 0.063298 -0.057154 0.002564 0.004972 -0.005520 20 -0.004916 0.003376 0.891794 -0.030420 -0.389658 0.124998 21 0.168208 0.184945 0.000187 -0.000407 -0.000669 -0.000017 22 0.245301 -0.134213 -0.000244 0.000529 -0.000694 0.000233 23 0.129010 -0.053692 -0.000577 0.000211 0.000633 0.000093 24 -0.026764 -0.202867 -0.000364 -0.001099 -0.000558 -0.001942 25 -0.203956 0.234701 0.000274 -0.000498 -0.000167 -0.000735 26 -0.100186 0.097570 0.000127 -0.000319 0.000085 -0.000473 27 -0.251668 0.105316 0.004734 0.011997 0.006572 0.020422 28 0.179585 -0.326169 0.002065 0.004490 0.003011 0.008220 29 0.067457 -0.150518 0.001332 0.003613 0.001810 0.005936 30 0.205960 0.278661 -0.000059 0.000011 -0.000177 0.000072 31 0.116505 -0.091203 -0.000181 -0.000044 -0.000049 0.000228 32 0.071275 -0.022126 -0.000125 -0.000038 -0.000034 0.000086 33 -0.193917 -0.292610 0.000370 0.000054 0.000179 -0.000368 34 0.172070 -0.040917 0.000605 -0.000635 -0.000148 -0.003633 35 0.070487 -0.044437 0.000439 -0.000312 0.000066 -0.001680 36 -0.224682 -0.121745 0.000172 0.000004 0.000090 -0.000022 37 -0.278396 0.072908 0.000194 -0.000003 0.000121 0.000046 38 -0.149594 0.026140 0.000096 -0.000005 0.000062 0.000011 39 0.235796 -0.124989 -0.001176 0.000297 -0.000130 0.000003 40 0.333362 0.096891 0.000857 -0.000304 -0.000037 -0.000114 41 0.175136 0.033934 0.000335 -0.000133 0.000499 -0.000059 42 0.059373 0.205691 0.000483 0.000081 0.000148 0.000005 43 0.190191 -0.215864 -0.000330 0.000109 -0.000068 -0.000018 44 0.094626 -0.087351 -0.000144 0.000062 -0.000162 0.000010 45 0.216695 -0.058582 0.000228 -0.001023 0.001082 -0.000132 46 -0.059914 0.288782 -0.000312 -0.000649 0.000207 -0.000043 47 -0.012591 0.132001 -0.000069 -0.000365 0.000380 -0.000073 48 0.228398 0.383714 0.000619 -0.000252 0.000334 0.000161 49 -0.128599 0.047470 -0.007275 0.000411 -0.011473 0.004378 50 -0.044509 0.046505 -0.003466 0.000118 -0.002953 0.001632 51 -0.190509 -0.316831 -0.000653 0.000264 -0.000134 -0.000033 52 -0.084916 0.105160 0.000641 -0.000206 0.001314 -0.000432 53 -0.053664 0.027157 0.000378 -0.000073 0.000128 -0.000115 48 49 50 51 52 53 0 0.017203 0.000846 -0.000217 -0.000157 -0.000666 -0.000496 1 0.079616 0.012967 -0.005490 0.004590 -0.000742 0.004241 2 -0.016114 -0.002338 0.001154 -0.000740 0.000592 -0.000179 3 -0.000773 -0.000111 0.000156 0.000009 0.000334 0.000289 4 -0.007289 -0.000988 0.000451 -0.000360 0.000274 -0.000143 5 -0.001545 0.000077 -0.000133 -0.000045 0.000013 -0.000137 6 0.042857 -0.000022 -0.000069 -0.000077 -0.000000 0.000056 7 -0.073085 -0.000042 0.001294 0.001344 0.002060 0.001695 8 -0.034998 0.000008 -0.000215 -0.000044 -0.000283 -0.000167 9 -0.624720 -0.001258 0.005585 0.003988 0.007186 0.004174 10 0.514039 0.000601 -0.004559 -0.003983 -0.006361 -0.004270 11 0.263456 0.000114 -0.002473 -0.002426 -0.003675 -0.002751 12 -0.012845 0.000090 -0.000087 0.000134 0.000106 0.000208 13 -0.038452 -0.000001 0.000422 0.000511 0.000785 0.000680 14 0.263511 -0.000050 0.001108 -0.000894 0.000106 -0.000900 15 0.127096 0.000635 -0.003781 -0.003506 -0.005913 -0.004811 16 0.400948 0.000974 -0.013616 -0.013821 -0.023080 -0.019754 17 -0.104905 -0.000125 0.003041 0.003135 0.005049 0.004168 18 -0.003896 -0.001181 0.000721 -0.000952 -0.000158 -0.001187 19 -0.001409 -0.000005 -0.000158 0.000065 0.000200 0.000369 20 0.028512 0.001931 0.000291 0.001536 0.000870 0.003401 21 -0.000491 0.002409 -0.001025 0.001799 -0.000421 0.000675 22 0.000030 -0.000190 -0.000374 -0.000239 -0.001887 -0.001898 23 -0.000005 0.000118 -0.000245 0.000021 -0.000927 -0.000862 24 0.002295 0.003010 0.018968 0.023116 0.048760 0.051177 25 0.000948 0.002106 0.009277 0.011961 0.021371 0.020467 26 0.000628 0.001262 0.005938 0.007565 0.014122 0.013892 27 -0.026046 -0.040029 -0.237593 -0.286010 -0.565021 -0.571536 28 -0.009525 -0.018299 -0.102494 -0.124933 -0.243155 -0.243614 29 -0.007271 -0.012074 -0.067939 -0.082600 -0.161504 -0.162286 30 -0.000103 -0.000824 -0.003428 -0.004610 -0.003542 0.003566 31 -0.000408 -0.010294 -0.049705 -0.040278 0.001102 0.043497 32 -0.000169 -0.005018 -0.024186 -0.019714 0.000250 0.021164 33 0.000596 0.010435 0.047860 0.039088 0.002742 -0.039410 34 0.005651 0.123127 0.585037 0.462619 -0.009627 -0.474672 35 0.002751 0.060100 0.285349 0.225572 -0.004407 -0.231419 36 0.000127 -0.014945 -0.038508 0.022665 0.041407 -0.036100 37 -0.000038 0.009104 0.025256 -0.010881 -0.028376 0.021690 38 -0.000005 0.003247 0.009228 -0.003542 -0.010529 0.007716 39 -0.000788 0.180389 0.461517 -0.243348 -0.475094 0.388561 40 0.000668 -0.114679 -0.293503 0.151123 0.304035 -0.245466 41 0.000249 -0.041397 -0.106315 0.054425 0.110429 -0.088723 42 0.000028 0.035791 0.015661 -0.051009 0.038095 -0.021315 43 -0.000057 0.017043 0.004567 -0.019500 0.017419 -0.010526 44 -0.000045 0.010673 0.003323 -0.012991 0.011096 -0.006575 45 0.000775 -0.440225 -0.172548 0.572301 -0.425635 0.237794 46 0.000287 -0.189344 -0.071939 0.241641 -0.182610 0.103008 47 0.000170 -0.122013 -0.046703 0.156391 -0.117807 0.066210 48 -0.000142 0.060869 -0.027756 0.024877 -0.009519 0.005916 49 -0.004606 0.742028 -0.345601 0.319723 -0.151347 0.080488 50 -0.001998 0.354191 -0.164893 0.152380 -0.071958 0.038346 51 -0.000068 -0.006056 0.002059 -0.000824 -0.001100 0.000040 52 0.000405 -0.063515 0.030374 -0.029120 0.014215 -0.007728 53 0.000189 -0.030369 0.014462 -0.013781 0.006594 -0.003634 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 165.99 2.423329 ( 0.031886 -0.705531 1.387277) 8: 224.27 1.226525 ( 0.360289 0.967511 -0.400798) 9: 271.92 0.445330 ( -0.033486 -0.291715 0.599259) 10: 400.88 1.338486 ( -1.045965 -0.409775 0.276634) 11: 407.97 0.048646 ( -0.071690 0.208516 -0.005250) 12: 471.23 16.829167 ( -0.164226 -1.860947 3.652270) 13: 545.70 2.627047 ( -0.271668 0.937730 -1.293795) 14: 624.65 0.352783 ( -0.319191 -0.447144 -0.225750) 15: 707.41 76.275178 ( 0.329531 3.781320 -7.865634) 16: 713.54 20.436481 ( 0.274236 -1.591783 4.222263) 17: 771.58 4.814251 ( -1.466616 1.628054 0.112826) 18: 790.68 43.449815 ( -1.492686 -2.880496 5.737983) 19: 848.16 0.036140 ( -0.015240 -0.147579 -0.118860) 20: 913.23 5.698101 ( 0.183743 1.131783 -2.093659) 21: 960.74 0.083769 ( -0.017828 0.087598 -0.275277) 22: 976.87 0.392628 ( -0.051691 0.370774 -0.502476) 23: 989.25 4.518399 ( -1.090342 1.694398 0.677178) 24: 1011.58 0.115643 ( 0.324969 -0.020585 0.098052) 25: 1051.70 11.168586 ( 3.121322 -1.142292 -0.348001) 26: 1060.95 8.812566 ( -0.014457 2.596191 1.439496) 27: 1086.21 2.402713 ( 1.348627 -0.414364 -0.642044) 28: 1109.90 6.622973 ( -1.654411 -1.793741 -0.817550) 29: 1154.98 0.151511 ( 0.134789 -0.322583 -0.171124) 30: 1182.09 0.226838 ( 0.178319 -0.407010 -0.171414) 31: 1212.36 4.955656 ( -1.299461 1.368809 1.180432) 32: 1276.04 1.314548 ( -0.881264 0.553451 0.481263) 33: 1315.53 5.545290 ( 1.812596 -1.408919 -0.524149) 34: 1354.39 4.867773 ( 1.378585 -1.584326 -0.676156) 35: 1376.51 0.683318 ( -0.215749 0.539438 0.588028) 36: 1379.42 10.255212 ( -3.079668 -0.101387 -0.872111) 37: 1428.68 10.637712 ( 0.634885 -2.486041 -2.013513) 38: 1456.80 11.882480 ( -0.462655 -2.816251 1.933174) 39: 1467.98 11.295285 ( 2.338913 -1.076984 -2.159832) 40: 1471.74 14.937948 ( -1.892952 -2.883695 -1.743268) 41: 1519.70 31.685899 ( -4.706912 2.862165 1.157102) 42: 1628.31 1.443021 ( -0.011451 1.144695 0.364093) 43: 1651.04 17.921439 ( 3.557305 -2.086838 -0.955054) 44: 3010.82 26.385553 ( -0.164222 -2.919262 -4.223327) 45: 3031.49 36.238422 ( 4.998417 1.310863 3.088024) 46: 3050.99 14.485662 ( -0.759533 -3.555969 1.124214) 47: 3104.27 45.978996 ( 1.905913 3.935251 -5.182691) 48: 3111.03 41.090221 ( 3.207762 -5.068455 -2.260806) 49: 3159.07 9.226240 ( 1.219624 -2.545089 -1.123067) 50: 3168.95 0.721587 ( -0.228516 0.762824 0.295747) 51: 3177.15 22.146803 ( -0.608081 -4.180082 -2.074598) 52: 3187.39 28.417081 ( 5.159392 1.057123 0.824769) 53: 3194.70 11.617707 ( -0.810119 3.030098 1.334137) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 47 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 106.17 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. 165.99 E(vib) ... 0.39 freq. 224.27 E(vib) ... 0.33 freq. 271.92 E(vib) ... 0.29 freq. 400.88 E(vib) ... 0.19 freq. 407.97 E(vib) ... 0.19 freq. 471.23 E(vib) ... 0.15 freq. 545.70 E(vib) ... 0.12 freq. 624.65 E(vib) ... 0.09 freq. 707.41 E(vib) ... 0.07 freq. 713.54 E(vib) ... 0.07 freq. 771.58 E(vib) ... 0.05 freq. 790.68 E(vib) ... 0.05 freq. 848.16 E(vib) ... 0.04 freq. 913.23 E(vib) ... 0.03 freq. 960.74 E(vib) ... 0.03 freq. 976.87 E(vib) ... 0.03 freq. 989.25 E(vib) ... 0.02 freq. 1011.58 E(vib) ... 0.02 freq. 1051.70 E(vib) ... 0.02 freq. 1060.95 E(vib) ... 0.02 freq. 1086.21 E(vib) ... 0.02 freq. 1109.90 E(vib) ... 0.02 freq. 1154.98 E(vib) ... 0.01 freq. 1182.09 E(vib) ... 0.01 freq. 1212.36 E(vib) ... 0.01 freq. 1276.04 E(vib) ... 0.01 freq. 1315.53 E(vib) ... 0.01 freq. 1354.39 E(vib) ... 0.01 freq. 1376.51 E(vib) ... 0.01 freq. 1379.42 E(vib) ... 0.01 freq. 1428.68 E(vib) ... 0.00 freq. 1456.80 E(vib) ... 0.00 freq. 1467.98 E(vib) ... 0.00 freq. 1471.74 E(vib) ... 0.00 freq. 1519.70 E(vib) ... 0.00 freq. 1628.31 E(vib) ... 0.00 freq. 1651.04 E(vib) ... 0.00 freq. 3010.82 E(vib) ... 0.00 freq. 3031.49 E(vib) ... 0.00 freq. 3050.99 E(vib) ... 0.00 freq. 3104.27 E(vib) ... 0.00 freq. 3111.03 E(vib) ... 0.00 freq. 3159.07 E(vib) ... 0.00 freq. 3168.95 E(vib) ... 0.00 freq. 3177.15 E(vib) ... 0.00 freq. 3187.39 E(vib) ... 0.00 freq. 3194.70 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 ... -310.27308373 Eh Zero point energy ... 0.15531607 Eh 97.46 kcal/mol Thermal vibrational correction ... 0.00369628 Eh 2.32 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 -310.11123884 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00652882 Eh 4.10 kcal/mol Non-thermal (ZPE) correction 0.15531607 Eh 97.46 kcal/mol ----------------------------------------------------------------------- Total correction 0.16184489 Eh 101.56 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -310.11123884 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -310.11029463 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: 0.162653 0.049149 0.038432 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 ... 0.00566595 Eh 3.56 kcal/mol Rotational entropy ... 0.01332903 Eh 8.36 kcal/mol Translational entropy ... 0.01895601 Eh 11.90 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03795099 Eh 23.81 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -310.11029463 Eh Total entropy correction ... -0.03795099 Eh -23.81 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -310.14824561 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.12483811 Eh 78.34 kcal/mol Timings for individual modules: Sum of individual times ... 987.356 sec (= 16.456 min) GTO integral calculation ... 18.213 sec (= 0.304 min) 1.8 % SCF iterations ... 384.519 sec (= 6.409 min) 38.9 % SCF Gradient evaluation ... 93.416 sec (= 1.557 min) 9.5 % Geometry relaxation ... 7.481 sec (= 0.125 min) 0.8 % Analytical frequency calculation... 483.727 sec (= 8.062 min) 49.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 16 minutes 33 seconds 567 msec