***************** * 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 [file orca_main/run.cpp, line 8992]: Cannot open input file: Flylium.inp ***************** * 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 = Flylium.inp | 1> #Fluorene Reference Calculation | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %SCF | 5> SOSCFStart 0.000333 | 6> end | 7> | 8> * xyz 1 2 | 9> H -0.04212 -0.47857 -0.88247 | 10> H -0.04365 -0.45893 0.94387 | 11> C 0.01607 0.16038 0.02399 | 12> C 1.25357 1.00003 0.01586 | 13> C -1.04391 1.21527 0.01162 | 14> C 0.95022 2.34872 0.00119 | 15> C 1.95243 3.31991 -0.00853 | 16> C 3.29217 2.89160 -0.00309 | 17> C 3.60212 1.51696 0.01178 | 18> C 2.57690 0.55903 0.02141 | 19> C -2.42613 1.02773 0.01219 | 20> C -3.25554 2.15941 -0.00086 | 21> C -2.69561 3.45256 -0.01413 | 22> C -1.29962 3.62458 -0.01452 | 23> C -0.49528 2.48414 -0.00148 | 24> H 1.71042 4.37407 -0.02001 | 25> H 4.09157 3.62054 -0.01042 | 26> H 4.63574 1.19519 0.01581 | 27> H 2.80684 -0.49883 0.03283 | 28> H -3.34568 4.31729 -0.02413 | 29> H -0.86599 4.61544 -0.02476 | 30> H -2.84860 0.03100 0.02240 | 31> H -4.33095 2.03523 -0.00072 | 32> * | 33> | 34> ****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 The first mode is .... 68 The number of degrees of freedom .... 63 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 2,H 1) 1.1105 0.333933 2. B(C 2,H 0) 1.1105 0.333920 3. B(C 3,C 2) 1.4955 0.424072 4. B(C 4,C 2) 1.4955 0.424062 5. B(C 5,C 3) 1.3825 0.642340 6. B(C 6,C 5) 1.3956 0.612050 7. B(C 7,C 6) 1.4065 0.587942 8. B(C 8,C 7) 1.4092 0.582184 9. B(C 9,C 8) 1.4031 0.595355 10. B(C 9,C 3) 1.3949 0.613676 11. B(C 10,C 4) 1.3949 0.613684 12. B(C 11,C 10) 1.4031 0.595362 13. B(C 12,C 11) 1.4092 0.582177 14. B(C 13,C 12) 1.4065 0.587944 15. B(C 14,C 4) 1.3825 0.642343 16. B(C 14,C 13) 1.3956 0.612045 17. B(C 14,C 5) 1.4518 0.497840 18. B(H 15,C 6) 1.0816 0.371325 19. B(H 16,C 7) 1.0819 0.371014 20. B(H 17,C 8) 1.0826 0.370087 21. B(H 18,C 9) 1.0826 0.369994 22. B(H 19,C 12) 1.0819 0.371013 23. B(H 20,C 13) 1.0816 0.371332 24. B(H 21,C 10) 1.0826 0.370003 25. B(H 22,C 11) 1.0826 0.370083 26. A(H 0,C 2,C 3) 111.2202 0.327067 27. A(C 3,C 2,C 4) 100.9776 0.379556 28. A(H 1,C 2,C 3) 111.2297 0.327069 29. A(H 0,C 2,C 4) 111.2199 0.327066 30. A(H 1,C 2,C 4) 111.2294 0.327068 31. A(H 0,C 2,H 1) 110.6360 0.284061 32. A(C 2,C 3,C 9) 127.4097 0.404907 33. A(C 5,C 3,C 9) 121.1074 0.436036 34. A(C 2,C 3,C 5) 111.4829 0.408188 35. A(C 2,C 4,C 14) 111.4826 0.408187 36. A(C 2,C 4,C 10) 127.4094 0.404906 37. A(C 10,C 4,C 14) 121.1080 0.436037 38. A(C 6,C 5,C 14) 130.5463 0.416388 39. A(C 3,C 5,C 14) 108.0283 0.419987 40. A(C 3,C 5,C 6) 121.4255 0.435827 41. A(C 5,C 6,H 15) 121.1719 0.353974 42. A(C 5,C 6,C 7) 118.1689 0.428950 43. A(C 7,C 6,H 15) 120.6592 0.351575 44. A(C 8,C 7,H 16) 119.6561 0.350941 45. A(C 6,C 7,H 16) 119.9080 0.351525 46. A(C 6,C 7,C 8) 120.4359 0.425122 47. A(C 7,C 8,H 17) 119.9985 0.350792 48. A(C 7,C 8,C 9) 120.3524 0.426077 49. A(C 9,C 8,H 17) 119.6491 0.352121 50. A(C 3,C 9,C 8) 118.5099 0.430120 51. A(C 8,C 9,H 18) 120.7955 0.352106 52. A(C 3,C 9,H 18) 120.6945 0.353917 53. A(C 11,C 10,H 21) 120.7952 0.352108 54. A(C 4,C 10,H 21) 120.6954 0.353920 55. A(C 4,C 10,C 11) 118.5094 0.430122 56. A(C 12,C 11,H 22) 119.9980 0.350791 57. A(C 10,C 11,H 22) 119.6494 0.352121 58. A(C 10,C 11,C 12) 120.3527 0.426077 59. A(C 11,C 12,C 13) 120.4360 0.425122 60. A(C 13,C 12,H 19) 119.9080 0.351525 61. A(C 11,C 12,H 19) 119.6560 0.350940 62. A(C 12,C 13,C 14) 118.1686 0.428950 63. A(C 14,C 13,H 20) 121.1723 0.353974 64. A(C 12,C 13,H 20) 120.6591 0.351576 65. A(C 5,C 14,C 13) 130.5460 0.416388 66. A(C 4,C 14,C 13) 121.4254 0.435827 67. A(C 4,C 14,C 5) 108.0286 0.419988 68. D(C 9,C 3,C 2,H 0) -61.8940 0.013291 69. D(C 9,C 3,C 2,H 1) 61.9148 0.013291 70. D(C 9,C 3,C 2,C 4) -179.9821 0.013291 71. D(C 5,C 3,C 2,C 4) 0.0124 0.013291 72. D(C 5,C 3,C 2,H 1) -118.0908 0.013291 73. D(C 5,C 3,C 2,H 0) 118.1005 0.013291 74. D(C 10,C 4,C 2,H 0) 61.8944 0.013290 75. D(C 14,C 4,C 2,H 0) -118.1006 0.013290 76. D(C 14,C 4,C 2,H 1) 118.0911 0.013290 77. D(C 14,C 4,C 2,C 3) -0.0123 0.013290 78. D(C 10,C 4,C 2,C 3) 179.9827 0.013290 79. D(C 10,C 4,C 2,H 1) -61.9139 0.013290 80. D(C 14,C 5,C 3,C 2) -0.0084 0.028681 81. D(C 6,C 5,C 3,C 9) -0.0045 0.028681 82. D(C 6,C 5,C 3,C 2) -179.9993 0.028681 83. D(C 14,C 5,C 3,C 9) 179.9865 0.028681 84. D(H 15,C 6,C 5,C 14) 0.0107 0.025882 85. D(H 15,C 6,C 5,C 3) 179.9994 0.025882 86. D(C 7,C 6,C 5,C 14) -179.9850 0.025882 87. D(C 7,C 6,C 5,C 3) 0.0036 0.025882 88. D(H 16,C 7,C 6,H 15) 0.0003 0.023780 89. D(H 16,C 7,C 6,C 5) 179.9960 0.023780 90. D(C 8,C 7,C 6,H 15) -179.9954 0.023780 91. D(C 8,C 7,C 6,C 5) 0.0003 0.023780 92. D(H 17,C 8,C 7,H 16) -0.0003 0.023295 93. D(H 17,C 8,C 7,C 6) 179.9955 0.023295 94. D(C 9,C 8,C 7,H 16) -179.9992 0.023295 95. D(C 9,C 8,C 7,C 6) -0.0035 0.023295 96. D(C 8,C 9,C 3,C 2) 179.9952 0.026028 97. D(C 8,C 9,C 3,C 5) 0.0012 0.026028 98. D(H 18,C 9,C 3,C 2) -0.0010 0.026028 99. D(H 18,C 9,C 8,H 17) -0.0000 0.024415 100. D(H 18,C 9,C 8,C 7) 179.9989 0.024415 101. D(C 3,C 9,C 8,H 17) -179.9962 0.024415 102. D(C 3,C 9,C 8,C 7) 0.0027 0.024415 103. D(H 18,C 9,C 3,C 5) -179.9950 0.026028 104. D(H 21,C 10,C 4,C 14) 179.9945 0.026028 105. D(H 21,C 10,C 4,C 2) -0.0001 0.026028 106. D(C 11,C 10,C 4,C 14) -0.0008 0.026028 107. D(C 11,C 10,C 4,C 2) -179.9954 0.026028 108. D(H 22,C 11,C 10,H 21) 0.0004 0.024415 109. D(H 22,C 11,C 10,C 4) 179.9958 0.024415 110. D(C 12,C 11,C 10,H 21) -179.9983 0.024415 111. D(C 12,C 11,C 10,C 4) -0.0029 0.024415 112. D(H 19,C 12,C 11,H 22) 0.0007 0.023294 113. D(H 19,C 12,C 11,C 10) 179.9994 0.023294 114. D(C 13,C 12,C 11,H 22) -179.9957 0.023294 115. D(C 13,C 12,C 11,C 10) 0.0030 0.023294 116. D(H 20,C 13,C 12,H 19) -0.0011 0.023780 117. D(H 20,C 13,C 12,C 11) 179.9953 0.023780 118. D(C 14,C 13,C 12,H 19) -179.9957 0.023780 119. D(C 14,C 13,C 12,C 11) 0.0006 0.023780 120. D(C 4,C 14,C 13,H 20) -179.9991 0.025881 121. D(C 4,C 14,C 13,C 12) -0.0045 0.025881 122. D(C 13,C 14,C 5,C 6) -0.0009 0.016880 123. D(C 13,C 14,C 5,C 3) -179.9907 0.016880 124. D(C 4,C 14,C 5,C 6) 179.9900 0.016880 125. D(C 4,C 14,C 5,C 3) 0.0002 0.016880 126. D(C 13,C 14,C 4,C 10) 0.0046 0.028681 127. D(C 13,C 14,C 4,C 2) 180.0000 0.028681 128. D(C 5,C 14,C 4,C 10) -179.9872 0.028681 129. D(C 5,C 14,C 13,C 12) 179.9854 0.025881 130. D(C 5,C 14,C 4,C 2) 0.0081 0.028681 131. D(C 5,C 14,C 13,H 20) -0.0092 0.025881 ----------------------------------------------------------------- Number of atoms .... 23 Number of degrees of freedom .... 131 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.042120 -0.478570 -0.882470 H -0.043650 -0.458930 0.943870 C 0.016070 0.160380 0.023990 C 1.253570 1.000030 0.015860 C -1.043910 1.215270 0.011620 C 0.950220 2.348720 0.001190 C 1.952430 3.319910 -0.008530 C 3.292170 2.891600 -0.003090 C 3.602120 1.516960 0.011780 C 2.576900 0.559030 0.021410 C -2.426130 1.027730 0.012190 C -3.255540 2.159410 -0.000860 C -2.695610 3.452560 -0.014130 C -1.299620 3.624580 -0.014520 C -0.495280 2.484140 -0.001480 H 1.710420 4.374070 -0.020010 H 4.091570 3.620540 -0.010420 H 4.635740 1.195190 0.015810 H 2.806840 -0.498830 0.032830 H -3.345680 4.317290 -0.024130 H -0.865990 4.615440 -0.024760 H -2.848600 0.031000 0.022400 H -4.330950 2.035230 -0.000720 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.079595 -0.904366 -1.667627 1 H 1.0000 0 1.008 -0.082487 -0.867252 1.783656 2 C 6.0000 0 12.011 0.030368 0.303074 0.045335 3 C 6.0000 0 12.011 2.368904 1.889783 0.029971 4 C 6.0000 0 12.011 -1.972704 2.296527 0.021959 5 C 6.0000 0 12.011 1.795656 4.438438 0.002249 6 C 6.0000 0 12.011 3.689558 6.273721 -0.016119 7 C 6.0000 0 12.011 6.221300 5.464332 -0.005839 8 C 6.0000 0 12.011 6.807020 2.866639 0.022261 9 C 6.0000 0 12.011 4.869635 1.056414 0.040459 10 C 6.0000 0 12.011 -4.584721 1.942128 0.023036 11 C 6.0000 0 12.011 -6.152079 4.080694 -0.001625 12 C 6.0000 0 12.011 -5.093965 6.524393 -0.026702 13 C 6.0000 0 12.011 -2.455926 6.849464 -0.027439 14 C 6.0000 0 12.011 -0.935944 4.694344 -0.002797 15 H 1.0000 0 1.008 3.232225 8.265794 -0.037813 16 H 1.0000 0 1.008 7.731947 6.841829 -0.019691 17 H 1.0000 0 1.008 8.760279 2.258582 0.029877 18 H 1.0000 0 1.008 5.304159 -0.942652 0.062040 19 H 1.0000 0 1.008 -6.322419 8.158496 -0.045599 20 H 1.0000 0 1.008 -1.636484 8.721918 -0.046790 21 H 1.0000 0 1.008 -5.383074 0.058582 0.042330 22 H 1.0000 0 1.008 -8.184309 3.846027 -0.001361 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.826446239587 0.00000000 0.00000000 C 2 1 0 1.110536162806 34.68220428 0.00000000 C 3 2 1 1.495488037197 111.22968012 235.85964887 C 3 2 1 1.495494409685 111.22940282 124.13973549 C 4 3 2 1.382461987723 111.48291212 241.90924183 C 6 4 3 1.395610754688 121.42545297 180.00070011 C 7 6 4 1.406549791973 118.16894847 0.00000000 C 8 7 6 1.409228600689 120.43588081 0.00000000 C 4 3 2 1.394888558774 127.40969253 61.91481136 C 5 3 2 1.394884835712 127.40942672 298.08606170 C 11 5 3 1.403136084990 118.50942533 180.00458738 C 12 11 5 1.409231925660 120.35266648 0.00000000 C 13 12 11 1.406548652767 120.43596794 0.00000000 C 5 3 2 1.382460691593 111.48260765 118.09106463 H 7 6 4 1.081644089384 121.17189741 179.99936383 H 8 7 6 1.081872271805 119.90797458 179.99602538 H 9 8 7 1.082553683750 119.99850607 179.99545120 H 10 4 3 1.082622094546 120.69454203 0.00000000 H 13 12 11 1.081872902794 119.65602926 179.99935523 H 14 13 12 1.081639206991 120.65910172 179.99527065 H 11 5 3 1.082615276957 120.69541645 0.00000000 H 12 11 5 1.082555938555 119.64935651 179.99576360 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.451483191149 0.00000000 0.00000000 C 2 1 0 2.098609209519 34.68220428 0.00000000 C 3 2 1 2.826062826858 111.22968012 235.85964887 C 3 2 1 2.826074869115 111.22940282 124.13973549 C 4 3 2 2.612474547354 111.48291212 241.90924183 C 6 4 3 2.637322115915 121.42545297 180.00070011 C 7 6 4 2.657993900553 118.16894847 0.00000000 C 8 7 6 2.663056115391 120.43588081 0.00000000 C 4 3 2 2.635957363424 127.40969253 61.91481136 C 5 3 2 2.635950327856 127.40942672 298.08606170 C 11 5 3 2.651542929253 118.50942533 180.00458738 C 12 11 5 2.663062398676 120.35266648 0.00000000 C 13 12 11 2.657991747765 120.43596794 0.00000000 C 5 3 2 2.612472098022 111.48260765 118.09106463 H 7 6 4 2.044011103311 121.17189741 179.99936383 H 8 7 6 2.044442305594 119.90797458 179.99602538 H 9 8 7 2.045729987554 119.99850607 179.99545120 H 10 4 3 2.045859265225 120.69454203 0.00000000 H 13 12 11 2.044443497991 119.65602926 179.99935523 H 14 13 12 2.044001876925 120.65910172 179.99527065 H 11 5 3 2.045846381847 120.69541645 0.00000000 H 12 11 5 2.045734248518 119.64935651 179.99576360 --------------------- 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 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 ------------------------------- 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 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 320 # of primitive gaussian functions ... 678 # of contracted shells ... 183 # of contracted basis functions ... 463 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 392 # of primitive gaussian functions ... 1070 # of contracted shells ... 245 # of contracted aux-basis functions ... 747 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 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 ( 0.003 sec) 14485 of 16836 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.006 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.942 sec ( 0.016 min) One electron matrix time ... 0.112 sec ( 0.002 min) = 11.8% Schwartz matrix evaluation time ... 0.319 sec ( 0.005 min) = 33.9% Two index repulsion integral time ... 0.013 sec ( 0.000 min) = 1.4% Cholesky decomposition of V ... 0.467 sec ( 0.008 min) = 49.5% 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 .... 747 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Flylium Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 87 Basis Dimension Dim .... 463 Nuclear Repulsion ENuc .... 697.7917487936 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 .... 125 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 ... 6.768e-06 Time for diagonalization ... 0.467 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.020 sec Total time needed ... 0.489 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26776 ( 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 ... 26776 Total number of batches ... 429 Average number of points per batch ... 62 Average number of grid points per atom ... 1164 Average number of shells per batch ... 110.22 (60.23%) Average number of basis functions per batch ... 288.07 (62.22%) Average number of large shells per batch ... 82.47 (74.83%) Average number of large basis fcns per batch ... 208.18 (72.27%) Maximum spatial batch extension ... 17.14, 18.25, 20.12 au Average spatial batch extension ... 0.53, 0.55, 0.52 au Time for grid setup = 0.119 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 ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 88.007820829 EX = -60.846007580 EC = -2.944091906 EX+EC = -63.790099486 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 ( 0.5 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9886 ( 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 ... 9886 Total number of batches ... 166 Average number of points per batch ... 59 Average number of grid points per atom ... 430 Average number of shells per batch ... 117.27 (64.08%) Average number of basis functions per batch ... 308.64 (66.66%) Average number of large shells per batch ... 88.68 (75.62%) Average number of large basis fcns per batch ... 224.86 (72.86%) Maximum spatial batch extension ... 12.37, 16.30, 14.03 au Average spatial batch extension ... 0.63, 0.71, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.1 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12409 ( 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 ... 12409 Total number of batches ... 205 Average number of points per batch ... 60 Average number of grid points per atom ... 540 Average number of shells per batch ... 115.41 (63.06%) Average number of basis functions per batch ... 301.70 (65.16%) Average number of large shells per batch ... 88.07 (76.32%) Average number of large basis fcns per batch ... 222.81 (73.85%) Maximum spatial batch extension ... 12.96, 15.57, 14.80 au Average spatial batch extension ... 0.56, 0.62, 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 ... 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23497 ( 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 ... 23497 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1022 Average number of shells per batch ... 111.57 (60.97%) Average number of basis functions per batch ... 292.22 (63.12%) Average number of large shells per batch ... 82.88 (74.28%) Average number of large basis fcns per batch ... 209.29 (71.62%) Maximum spatial batch extension ... 16.42, 20.63, 21.01 au Average spatial batch extension ... 0.55, 0.58, 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) Time for X-Grid setup = 0.439 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 ... 726 GEPOL Volume ... 1413.7400 GEPOL Surface-area ... 735.8173 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 -500.2044533687 0.000000000000 0.01318519 0.00016272 0.0757666 0.068246946 1 -500.2218386493 -0.017385280628 0.02291809 0.00027860 0.0679232 0.060195120 2 -500.2363602801 -0.014521630813 0.03238326 0.00041050 0.0537970 0.047750486 3 -500.2518827211 -0.015522440991 0.03841200 0.00053026 0.0316848 0.028299201 4 -500.2610988862 -0.009216165056 0.00178210 0.00002554 0.0014593 0.001014053 5 -500.2611504697 -0.000051583491 0.00047377 0.00001027 0.0005975 0.000381630 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -500.26116085 -0.0000103772 0.000204 0.000204 0.000276 0.000005 *** Restarting incremental Fock matrix formation *** 7 -500.26117090 -0.0000100534 0.000199 0.001046 0.000291 0.000005 8 -500.26116795 0.0000029539 0.000389 0.000873 0.000175 0.000002 9 -500.26117233 -0.0000043853 0.000061 0.000259 0.000072 0.000001 10 -500.26117227 0.0000000581 0.000072 0.000152 0.000036 0.000001 11 -500.26117251 -0.0000002317 0.000019 0.000165 0.000033 0.000000 12 -500.26117250 0.0000000067 0.000024 0.000061 0.000017 0.000000 13 -500.26117251 -0.0000000112 0.000003 0.000058 0.000013 0.000000 14 -500.26117252 -0.0000000147 0.000005 0.000007 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102377 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102377 Total number of batches ... 1610 Average number of points per batch ... 63 Average number of grid points per atom ... 4451 Average number of shells per batch ... 96.56 (52.76%) Average number of basis functions per batch ... 247.84 (53.53%) Average number of large shells per batch ... 69.80 (72.29%) Average number of large basis fcns per batch ... 171.37 (69.15%) Maximum spatial batch extension ... 17.22, 18.41, 16.32 au Average spatial batch extension ... 0.35, 0.37, 0.34 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000199381 Integrated number of electrons ... 86.999943027 Previous integrated no of electrons ... 87.009080832 Old exchange energy = -8.210192757 Eh New exchange energy = -8.210268286 Eh Exchange energy change after final integration = -0.000075528 Eh Total energy after final integration = -500.261048678 Eh Final COS-X integration done in = 8.716 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -500.26104868 Eh -13612.79520 eV Components: Nuclear Repulsion : 697.79174879 Eh 18987.87881 eV Electronic Energy : -1198.05279747 Eh -32600.67401 eV One Electron Energy: -2044.94828472 Eh -55645.87181 eV Two Electron Energy: 846.89548725 Eh 23045.19780 eV CPCM Dielectric : -0.07247361 Eh -1.97211 eV Virial components: Potential Energy : -998.02148339 Eh -27157.54523 eV Kinetic Energy : 497.76043471 Eh 13544.75003 eV Virial Ratio : 2.00502373 DFT components: N(Alpha) : 43.999969135167 electrons N(Beta) : 42.999973892185 electrons N(Total) : 86.999943027352 electrons E(X) : -61.297728447999 Eh E(C) : -3.443989312781 Eh E(XC) : -64.741717760780 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.02780435 Charge-correction : 0.00364779 Eh 0.09926 eV Free-energy (cav+disp) : 0.00432616 Eh 0.11772 eV Corrected G(solv) : -500.25307473 Eh -13612.57821 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.3496e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.0977e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4462e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6368e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.759549 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009549 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.099653 -274.8255 1 1.0000 -10.099351 -274.8173 2 1.0000 -10.092532 -274.6318 3 1.0000 -10.092499 -274.6309 4 1.0000 -10.091969 -274.6164 5 1.0000 -10.091926 -274.6153 6 1.0000 -10.082916 -274.3701 7 1.0000 -10.082765 -274.3660 8 1.0000 -10.077877 -274.2330 9 1.0000 -10.077799 -274.2308 10 1.0000 -10.073496 -274.1138 11 1.0000 -10.073374 -274.1105 12 1.0000 -10.069213 -273.9972 13 1.0000 -0.915328 -24.9073 14 1.0000 -0.861829 -23.4516 15 1.0000 -0.816089 -22.2069 16 1.0000 -0.782689 -21.2981 17 1.0000 -0.753246 -20.4969 18 1.0000 -0.737854 -20.0780 19 1.0000 -0.696505 -18.9529 20 1.0000 -0.653458 -17.7815 21 1.0000 -0.601300 -16.3622 22 1.0000 -0.600179 -16.3317 23 1.0000 -0.591484 -16.0951 24 1.0000 -0.529765 -14.4156 25 1.0000 -0.506114 -13.7721 26 1.0000 -0.496891 -13.5211 27 1.0000 -0.468627 -12.7520 28 1.0000 -0.464842 -12.6490 29 1.0000 -0.454074 -12.3560 30 1.0000 -0.448944 -12.2164 31 1.0000 -0.439466 -11.9585 32 1.0000 -0.420202 -11.4343 33 1.0000 -0.413349 -11.2478 34 1.0000 -0.393502 -10.7077 35 1.0000 -0.388126 -10.5615 36 1.0000 -0.370197 -10.0736 37 1.0000 -0.369592 -10.0571 38 1.0000 -0.354136 -9.6365 39 1.0000 -0.353023 -9.6062 40 1.0000 -0.325099 -8.8464 41 1.0000 -0.282609 -7.6902 42 1.0000 -0.272393 -7.4122 43 1.0000 -0.265910 -7.2358 44 0.0000 -0.094493 -2.5713 45 0.0000 -0.072313 -1.9677 46 0.0000 -0.052956 -1.4410 47 0.0000 -0.029932 -0.8145 48 0.0000 0.033067 0.8998 49 0.0000 0.038566 1.0494 50 0.0000 0.039131 1.0648 51 0.0000 0.053184 1.4472 52 0.0000 0.061213 1.6657 53 0.0000 0.074905 2.0383 54 0.0000 0.084352 2.2953 55 0.0000 0.086279 2.3478 56 0.0000 0.091597 2.4925 57 0.0000 0.111460 3.0330 58 0.0000 0.116496 3.1700 59 0.0000 0.120345 3.2748 60 0.0000 0.120733 3.2853 61 0.0000 0.134672 3.6646 62 0.0000 0.145170 3.9503 63 0.0000 0.145546 3.9605 64 0.0000 0.166704 4.5362 65 0.0000 0.169410 4.6099 66 0.0000 0.176182 4.7942 67 0.0000 0.178421 4.8551 68 0.0000 0.185375 5.0443 69 0.0000 0.185461 5.0467 70 0.0000 0.193135 5.2555 71 0.0000 0.201831 5.4921 72 0.0000 0.210905 5.7390 73 0.0000 0.220370 5.9966 74 0.0000 0.225360 6.1324 75 0.0000 0.232213 6.3188 76 0.0000 0.237487 6.4624 77 0.0000 0.244396 6.6504 78 0.0000 0.244774 6.6606 79 0.0000 0.254957 6.9377 80 0.0000 0.261587 7.1182 81 0.0000 0.269696 7.3388 82 0.0000 0.272252 7.4083 83 0.0000 0.279022 7.5926 84 0.0000 0.296109 8.0575 85 0.0000 0.308428 8.3928 86 0.0000 0.311197 8.4681 87 0.0000 0.312801 8.5118 88 0.0000 0.325068 8.8455 89 0.0000 0.326472 8.8838 90 0.0000 0.328017 8.9258 91 0.0000 0.343813 9.3556 92 0.0000 0.347937 9.4678 93 0.0000 0.348369 9.4796 94 0.0000 0.351331 9.5602 95 0.0000 0.364275 9.9124 96 0.0000 0.379715 10.3326 97 0.0000 0.382826 10.4172 98 0.0000 0.387383 10.5412 99 0.0000 0.392983 10.6936 100 0.0000 0.400423 10.8961 101 0.0000 0.403062 10.9679 102 0.0000 0.411780 11.2051 103 0.0000 0.419686 11.4202 104 0.0000 0.422990 11.5102 105 0.0000 0.423312 11.5189 106 0.0000 0.428394 11.6572 107 0.0000 0.430090 11.7033 108 0.0000 0.437971 11.9178 109 0.0000 0.454625 12.3710 110 0.0000 0.458689 12.4816 111 0.0000 0.470085 12.7917 112 0.0000 0.471451 12.8288 113 0.0000 0.501047 13.6342 114 0.0000 0.514321 13.9954 115 0.0000 0.520364 14.1598 116 0.0000 0.537615 14.6292 117 0.0000 0.545520 14.8444 118 0.0000 0.555325 15.1112 119 0.0000 0.566487 15.4149 120 0.0000 0.573551 15.6071 121 0.0000 0.592423 16.1206 122 0.0000 0.604558 16.4509 123 0.0000 0.605626 16.4799 124 0.0000 0.610130 16.6025 125 0.0000 0.614194 16.7131 126 0.0000 0.632662 17.2156 127 0.0000 0.637838 17.3565 128 0.0000 0.647792 17.6273 129 0.0000 0.657402 17.8888 130 0.0000 0.663246 18.0478 131 0.0000 0.668678 18.1957 132 0.0000 0.670827 18.2541 133 0.0000 0.677324 18.4309 134 0.0000 0.695938 18.9374 135 0.0000 0.709978 19.3195 136 0.0000 0.727500 19.7963 137 0.0000 0.736049 20.0289 138 0.0000 0.738649 20.0996 139 0.0000 0.749355 20.3910 140 0.0000 0.759721 20.6731 141 0.0000 0.765768 20.8376 142 0.0000 0.770759 20.9734 143 0.0000 0.800369 21.7791 144 0.0000 0.801217 21.8022 145 0.0000 0.819524 22.3004 146 0.0000 0.822295 22.3758 147 0.0000 0.835594 22.7377 148 0.0000 0.871608 23.7177 149 0.0000 0.872110 23.7313 150 0.0000 0.875493 23.8234 151 0.0000 0.876919 23.8622 152 0.0000 0.885150 24.0862 153 0.0000 0.923014 25.1165 154 0.0000 0.924781 25.1646 155 0.0000 0.931432 25.3455 156 0.0000 0.938990 25.5512 157 0.0000 0.960385 26.1334 158 0.0000 0.965249 26.2658 159 0.0000 0.968103 26.3434 160 0.0000 0.996753 27.1230 161 0.0000 1.002380 27.2761 162 0.0000 1.017891 27.6982 163 0.0000 1.034253 28.1435 164 0.0000 1.064885 28.9770 165 0.0000 1.079336 29.3702 166 0.0000 1.091298 29.6957 167 0.0000 1.091352 29.6972 168 0.0000 1.105373 30.0787 169 0.0000 1.111495 30.2453 170 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22.456867 611.0824 453 0.0000 22.488246 611.9363 454 0.0000 22.529592 613.0614 455 0.0000 22.552135 613.6748 456 0.0000 22.596448 614.8806 457 0.0000 22.628666 615.7573 458 0.0000 22.865414 622.1995 459 0.0000 22.881729 622.6435 460 0.0000 23.080512 628.0527 461 0.0000 23.551275 640.8628 462 0.0000 23.693406 644.7304 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.098037 -274.7815 1 1.0000 -10.097726 -274.7731 2 1.0000 -10.090347 -274.5723 3 1.0000 -10.090312 -274.5714 4 1.0000 -10.089531 -274.5501 5 1.0000 -10.089490 -274.5490 6 1.0000 -10.081952 -274.3439 7 1.0000 -10.081808 -274.3400 8 1.0000 -10.078010 -274.2366 9 1.0000 -10.077930 -274.2344 10 1.0000 -10.074176 -274.1323 11 1.0000 -10.074050 -274.1288 12 1.0000 -10.069401 -274.0023 13 1.0000 -0.909466 -24.7478 14 1.0000 -0.856475 -23.3059 15 1.0000 -0.811314 -22.0770 16 1.0000 -0.778492 -21.1838 17 1.0000 -0.751133 -20.4394 18 1.0000 -0.728475 -19.8228 19 1.0000 -0.695374 -18.9221 20 1.0000 -0.649379 -17.6705 21 1.0000 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1.498636 40.7800 203 0.0000 1.512646 41.1612 204 0.0000 1.515475 41.2382 205 0.0000 1.545202 42.0471 206 0.0000 1.550878 42.2015 207 0.0000 1.561949 42.5028 208 0.0000 1.566482 42.6261 209 0.0000 1.584737 43.1229 210 0.0000 1.605627 43.6913 211 0.0000 1.611348 43.8470 212 0.0000 1.629903 44.3519 213 0.0000 1.633158 44.4405 214 0.0000 1.634390 44.4740 215 0.0000 1.650538 44.9134 216 0.0000 1.657532 45.1038 217 0.0000 1.665048 45.3083 218 0.0000 1.667959 45.3875 219 0.0000 1.676974 45.6328 220 0.0000 1.698614 46.2216 221 0.0000 1.722400 46.8689 222 0.0000 1.734880 47.2085 223 0.0000 1.739186 47.3257 224 0.0000 1.792097 48.7655 225 0.0000 1.804635 49.1066 226 0.0000 1.843125 50.1540 227 0.0000 1.851730 50.3881 228 0.0000 1.876729 51.0684 229 0.0000 1.881852 51.2078 230 0.0000 1.927108 52.4393 231 0.0000 1.929426 52.5023 232 0.0000 1.935028 52.6548 233 0.0000 1.946742 52.9736 234 0.0000 1.963058 53.4175 235 0.0000 1.984483 54.0005 236 0.0000 1.993390 54.2429 237 0.0000 1.993957 54.2583 238 0.0000 2.018082 54.9148 239 0.0000 2.038220 55.4628 240 0.0000 2.042083 55.5679 241 0.0000 2.060876 56.0793 242 0.0000 2.072519 56.3961 243 0.0000 2.084524 56.7228 244 0.0000 2.087603 56.8066 245 0.0000 2.097938 57.0878 246 0.0000 2.128208 57.9115 247 0.0000 2.149354 58.4869 248 0.0000 2.150100 58.5072 249 0.0000 2.162383 58.8414 250 0.0000 2.169787 59.0429 251 0.0000 2.184008 59.4299 252 0.0000 2.186558 59.4993 253 0.0000 2.224957 60.5442 254 0.0000 2.275488 61.9192 255 0.0000 2.287215 62.2383 256 0.0000 2.310751 62.8787 257 0.0000 2.342229 63.7353 258 0.0000 2.343738 63.7763 259 0.0000 2.377528 64.6958 260 0.0000 2.383843 64.8677 261 0.0000 2.397771 65.2467 262 0.0000 2.420490 65.8649 263 0.0000 2.436700 66.3060 264 0.0000 2.439209 66.3743 265 0.0000 2.441420 66.4344 266 0.0000 2.469306 67.1932 267 0.0000 2.471934 67.2647 268 0.0000 2.474692 67.3398 269 0.0000 2.507035 68.2199 270 0.0000 2.526922 68.7610 271 0.0000 2.540536 69.1315 272 0.0000 2.552741 69.4636 273 0.0000 2.554006 69.4980 274 0.0000 2.566888 69.8486 275 0.0000 2.571371 69.9705 276 0.0000 2.585900 70.3659 277 0.0000 2.587999 70.4230 278 0.0000 2.609894 71.0188 279 0.0000 2.612709 71.0954 280 0.0000 2.613916 71.1283 281 0.0000 2.622276 71.3558 282 0.0000 2.627743 71.5045 283 0.0000 2.664374 72.5013 284 0.0000 2.667741 72.5929 285 0.0000 2.671422 72.6931 286 0.0000 2.672916 72.7337 287 0.0000 2.675193 72.7957 288 0.0000 2.692189 73.2582 289 0.0000 2.705665 73.6249 290 0.0000 2.711150 73.7741 291 0.0000 2.725637 74.1683 292 0.0000 2.749574 74.8197 293 0.0000 2.759586 75.0921 294 0.0000 2.777580 75.5818 295 0.0000 2.777725 75.5857 296 0.0000 2.785578 75.7994 297 0.0000 2.793591 76.0175 298 0.0000 2.800518 76.2060 299 0.0000 2.822161 76.7949 300 0.0000 2.823191 76.8229 301 0.0000 2.839343 77.2624 302 0.0000 2.854948 77.6871 303 0.0000 2.877090 78.2896 304 0.0000 2.881831 78.4186 305 0.0000 2.888748 78.6068 306 0.0000 2.889782 78.6350 307 0.0000 2.906125 79.0797 308 0.0000 2.921036 79.4854 309 0.0000 2.944799 80.1321 310 0.0000 2.947090 80.1944 311 0.0000 2.953143 80.3591 312 0.0000 2.966003 80.7090 313 0.0000 2.967808 80.7582 314 0.0000 2.972870 80.8959 315 0.0000 2.973310 80.9079 316 0.0000 2.981671 81.1354 317 0.0000 3.008513 81.8658 318 0.0000 3.024533 82.3017 319 0.0000 3.061846 83.3171 320 0.0000 3.069688 83.5305 321 0.0000 3.070684 83.5576 322 0.0000 3.088426 84.0404 323 0.0000 3.090862 84.1066 324 0.0000 3.093103 84.1676 325 0.0000 3.098943 84.3265 326 0.0000 3.114925 84.7614 327 0.0000 3.127324 85.0988 328 0.0000 3.131876 85.2227 329 0.0000 3.134058 85.2821 330 0.0000 3.145864 85.6033 331 0.0000 3.150361 85.7257 332 0.0000 3.159059 85.9624 333 0.0000 3.162755 86.0629 334 0.0000 3.169416 86.2442 335 0.0000 3.180568 86.5476 336 0.0000 3.211483 87.3889 337 0.0000 3.211764 87.3966 338 0.0000 3.215340 87.4939 339 0.0000 3.237262 88.0904 340 0.0000 3.251883 88.4882 341 0.0000 3.260067 88.7109 342 0.0000 3.262305 88.7718 343 0.0000 3.280831 89.2760 344 0.0000 3.281234 89.2869 345 0.0000 3.289913 89.5231 346 0.0000 3.312233 90.1304 347 0.0000 3.327663 90.5503 348 0.0000 3.334895 90.7471 349 0.0000 3.345059 91.0237 350 0.0000 3.350738 91.1782 351 0.0000 3.350843 91.1811 352 0.0000 3.366221 91.5995 353 0.0000 3.369394 91.6859 354 0.0000 3.397581 92.4529 355 0.0000 3.402616 92.5899 356 0.0000 3.424557 93.1869 357 0.0000 3.443803 93.7106 358 0.0000 3.448248 93.8316 359 0.0000 3.451394 93.9172 360 0.0000 3.458575 94.1126 361 0.0000 3.488569 94.9288 362 0.0000 3.503789 95.3429 363 0.0000 3.513996 95.6207 364 0.0000 3.521243 95.8179 365 0.0000 3.524846 95.9159 366 0.0000 3.532054 96.1121 367 0.0000 3.553333 96.6911 368 0.0000 3.559743 96.8655 369 0.0000 3.564586 96.9973 370 0.0000 3.568307 97.0986 371 0.0000 3.575260 97.2878 372 0.0000 3.627004 98.6958 373 0.0000 3.635170 98.9180 374 0.0000 3.663483 99.6884 375 0.0000 3.713752 101.0563 376 0.0000 3.719514 101.2131 377 0.0000 3.730927 101.5237 378 0.0000 3.755000 102.1788 379 0.0000 3.764221 102.4297 380 0.0000 3.769827 102.5822 381 0.0000 3.807904 103.6183 382 0.0000 3.833182 104.3062 383 0.0000 3.844274 104.6080 384 0.0000 3.873970 105.4161 385 0.0000 3.882837 105.6574 386 0.0000 3.884012 105.6893 387 0.0000 3.937693 107.1501 388 0.0000 3.956758 107.6688 389 0.0000 3.970436 108.0411 390 0.0000 3.974284 108.1458 391 0.0000 4.005499 108.9952 392 0.0000 4.021324 109.4258 393 0.0000 4.028595 109.6236 394 0.0000 4.039203 109.9123 395 0.0000 4.041250 109.9680 396 0.0000 4.086723 111.2054 397 0.0000 4.091771 111.3428 398 0.0000 4.100568 111.5821 399 0.0000 4.112982 111.9199 400 0.0000 4.127659 112.3193 401 0.0000 4.129729 112.3756 402 0.0000 4.138832 112.6233 403 0.0000 4.166462 113.3752 404 0.0000 4.188227 113.9675 405 0.0000 4.195981 114.1784 406 0.0000 4.199276 114.2681 407 0.0000 4.206569 114.4666 408 0.0000 4.217338 114.7596 409 0.0000 4.253468 115.7427 410 0.0000 4.254383 115.7677 411 0.0000 4.298944 116.9802 412 0.0000 4.333477 117.9199 413 0.0000 4.363767 118.7441 414 0.0000 4.394062 119.5685 415 0.0000 4.412499 120.0702 416 0.0000 4.417648 120.2103 417 0.0000 4.460225 121.3689 418 0.0000 4.478050 121.8539 419 0.0000 4.533943 123.3749 420 0.0000 4.585269 124.7715 421 0.0000 4.608183 125.3950 422 0.0000 4.625646 125.8702 423 0.0000 4.628488 125.9476 424 0.0000 4.679594 127.3382 425 0.0000 4.688637 127.5843 426 0.0000 4.737924 128.9255 427 0.0000 4.748507 129.2134 428 0.0000 4.756970 129.4437 429 0.0000 4.757043 129.4457 430 0.0000 4.787913 130.2857 431 0.0000 4.840292 131.7110 432 0.0000 4.866056 132.4121 433 0.0000 4.915635 133.7612 434 0.0000 4.933781 134.2550 435 0.0000 4.974945 135.3751 436 0.0000 5.018675 136.5651 437 0.0000 5.040756 137.1659 438 0.0000 5.164620 140.5365 439 0.0000 5.190076 141.2292 440 0.0000 5.252992 142.9412 441 0.0000 5.259533 143.1192 442 0.0000 5.278127 143.6251 443 0.0000 5.404052 147.0517 444 0.0000 5.413534 147.3097 445 0.0000 5.451649 148.3469 446 0.0000 5.536286 150.6500 447 0.0000 5.633962 153.3079 448 0.0000 5.712845 155.4544 449 0.0000 6.019273 163.7928 450 0.0000 21.835452 594.1728 451 0.0000 22.375552 608.8697 452 0.0000 22.457176 611.0908 453 0.0000 22.490221 611.9900 454 0.0000 22.530642 613.0899 455 0.0000 22.552237 613.6776 456 0.0000 22.598098 614.9255 457 0.0000 22.629759 615.7871 458 0.0000 22.865738 622.2084 459 0.0000 22.882439 622.6628 460 0.0000 23.082541 628.1079 461 0.0000 23.553287 640.9175 462 0.0000 23.695343 644.7831 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.157756 -0.000072 1 H : 0.156763 -0.000069 2 C : 0.058588 -0.021862 3 C : 0.018189 0.116352 4 C : -0.000007 0.116947 5 C : 0.223298 0.150206 6 C : -0.249532 0.059112 7 C : -0.096908 -0.003463 8 C : -0.017791 0.246636 9 C : -0.251406 -0.042657 10 C : -0.234369 -0.043216 11 C : -0.042403 0.247055 12 C : -0.082397 -0.003771 13 C : -0.243610 0.058805 14 C : 0.221855 0.149550 15 H : 0.175416 -0.004663 16 H : 0.165622 -0.000220 17 H : 0.177881 -0.011852 18 H : 0.169689 0.001930 19 H : 0.163316 -0.000258 20 H : 0.175593 -0.004585 21 H : 0.172133 0.001928 22 H : 0.182323 -0.011832 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.820805 s : 0.820805 pz : 0.009778 p : 0.021439 px : 0.004029 py : 0.007633 1 H s : 0.821786 s : 0.821786 pz : 0.009972 p : 0.021451 px : 0.004032 py : 0.007448 2 C s : 2.879818 s : 2.879818 pz : 1.065192 p : 2.968674 px : 0.913153 py : 0.990329 dz2 : 0.004169 d : 0.087257 dxz : 0.018447 dyz : 0.021132 dx2y2 : 0.027249 dxy : 0.016260 f0 : 0.000593 f : 0.005663 f+1 : 0.000080 f-1 : 0.001298 f+2 : 0.000168 f-2 : 0.000880 f+3 : 0.001598 f-3 : 0.001045 3 C s : 3.324168 s : 3.324168 pz : 0.842128 p : 2.493609 px : 0.834154 py : 0.817326 dz2 : 0.005975 d : 0.153547 dxz : 0.025944 dyz : 0.023107 dx2y2 : 0.045766 dxy : 0.052755 f0 : 0.001680 f : 0.010487 f+1 : 0.000679 f-1 : 0.000566 f+2 : 0.001010 f-2 : 0.001129 f+3 : 0.003361 f-3 : 0.002062 4 C s : 3.321605 s : 3.321605 pz : 0.843828 p : 2.517182 px : 0.811482 py : 0.861872 dz2 : 0.005458 d : 0.150748 dxz : 0.025818 dyz : 0.023202 dx2y2 : 0.046943 dxy : 0.049327 f0 : 0.001700 f : 0.010471 f+1 : 0.000644 f-1 : 0.000632 f+2 : 0.000966 f-2 : 0.001177 f+3 : 0.001972 f-3 : 0.003380 5 C s : 3.296304 s : 3.296304 pz : 0.858402 p : 2.315331 px : 0.665988 py : 0.790941 dz2 : 0.004837 d : 0.154706 dxz : 0.025019 dyz : 0.025078 dx2y2 : 0.048022 dxy : 0.051749 f0 : 0.001823 f : 0.010361 f+1 : 0.000678 f-1 : 0.000545 f+2 : 0.000881 f-2 : 0.000991 f+3 : 0.002563 f-3 : 0.002880 6 C s : 3.339770 s : 3.339770 pz : 0.916399 p : 2.811156 px : 0.929195 py : 0.965561 dz2 : 0.004422 d : 0.091612 dxz : 0.018716 dyz : 0.006807 dx2y2 : 0.036879 dxy : 0.024789 f0 : 0.001428 f : 0.006994 f+1 : 0.000537 f-1 : 0.000691 f+2 : 0.000307 f-2 : 0.000812 f+3 : 0.001778 f-3 : 0.001441 7 C s : 3.215769 s : 3.215769 pz : 0.915754 p : 2.784115 px : 0.933946 py : 0.934415 dz2 : 0.005175 d : 0.089957 dxz : 0.011126 dyz : 0.012072 dx2y2 : 0.019739 dxy : 0.041845 f0 : 0.001504 f : 0.007067 f+1 : 0.000622 f-1 : 0.000594 f+2 : 0.000864 f-2 : 0.000212 f+3 : 0.001799 f-3 : 0.001473 8 C s : 3.160959 s : 3.160959 pz : 0.821262 p : 2.754331 px : 0.977739 py : 0.955329 dz2 : 0.003697 d : 0.095510 dxz : 0.007793 dyz : 0.020506 dx2y2 : 0.035807 dxy : 0.027707 f0 : 0.001338 f : 0.006991 f+1 : 0.000632 f-1 : 0.000581 f+2 : 0.000448 f-2 : 0.000843 f+3 : 0.001683 f-3 : 0.001466 9 C s : 3.300263 s : 3.300263 pz : 0.942750 p : 2.854697 px : 0.940573 py : 0.971373 dz2 : 0.003171 d : 0.089388 dxz : 0.015428 dyz : 0.006897 dx2y2 : 0.038585 dxy : 0.025308 f0 : 0.001512 f : 0.007058 f+1 : 0.000601 f-1 : 0.000705 f+2 : 0.000320 f-2 : 0.000711 f+3 : 0.001780 f-3 : 0.001429 10 C s : 3.275202 s : 3.275202 pz : 0.941577 p : 2.862095 px : 0.951405 py : 0.969113 dz2 : 0.003061 d : 0.089981 dxz : 0.014420 dyz : 0.008074 dx2y2 : 0.032291 dxy : 0.032136 f0 : 0.001524 f : 0.007090 f+1 : 0.000607 f-1 : 0.000677 f+2 : 0.000553 f-2 : 0.000477 f+3 : 0.001073 f-3 : 0.002179 11 C s : 3.224733 s : 3.224733 pz : 0.823936 p : 2.712846 px : 0.964852 py : 0.924057 dz2 : 0.005140 d : 0.097712 dxz : 0.006445 dyz : 0.021974 dx2y2 : 0.043333 dxy : 0.020820 f0 : 0.001346 f : 0.007112 f+1 : 0.000647 f-1 : 0.000524 f+2 : 0.000205 f-2 : 0.001094 f+3 : 0.001113 f-3 : 0.002183 12 C s : 3.203597 s : 3.203597 pz : 0.915340 p : 2.783639 px : 0.923633 py : 0.944666 dz2 : 0.004329 d : 0.088164 dxz : 0.013143 dyz : 0.010034 dx2y2 : 0.020471 dxy : 0.040186 f0 : 0.001496 f : 0.006998 f+1 : 0.000565 f-1 : 0.000650 f+2 : 0.000854 f-2 : 0.000229 f+3 : 0.001159 f-3 : 0.002045 13 C s : 3.277141 s : 3.277141 pz : 0.915189 p : 2.867710 px : 0.956076 py : 0.996445 dz2 : 0.003835 d : 0.091777 dxz : 0.017013 dyz : 0.008461 dx2y2 : 0.029763 dxy : 0.032706 f0 : 0.001436 f : 0.006982 f+1 : 0.000556 f-1 : 0.000717 f+2 : 0.000562 f-2 : 0.000543 f+3 : 0.001042 f-3 : 0.002126 14 C s : 3.321748 s : 3.321748 pz : 0.857139 p : 2.287163 px : 0.670916 py : 0.759108 dz2 : 0.005731 d : 0.158936 dxz : 0.022580 dyz : 0.027000 dx2y2 : 0.056431 dxy : 0.047193 f0 : 0.001813 f : 0.010299 f+1 : 0.000656 f-1 : 0.000525 f+2 : 0.000631 f-2 : 0.001215 f+3 : 0.001519 f-3 : 0.003939 15 H s : 0.802278 s : 0.802278 pz : 0.004447 p : 0.022306 px : 0.004087 py : 0.013772 16 H s : 0.812057 s : 0.812057 pz : 0.004558 p : 0.022321 px : 0.009307 py : 0.008456 17 H s : 0.799664 s : 0.799664 pz : 0.003919 p : 0.022454 px : 0.013763 py : 0.004772 18 H s : 0.808016 s : 0.808016 pz : 0.004526 p : 0.022295 px : 0.004074 py : 0.013695 19 H s : 0.814218 s : 0.814218 pz : 0.004542 p : 0.022466 px : 0.007510 py : 0.010414 20 H s : 0.802036 s : 0.802036 pz : 0.004452 p : 0.022371 px : 0.005267 py : 0.012653 21 H s : 0.805423 s : 0.805423 pz : 0.004544 p : 0.022444 px : 0.005160 py : 0.012740 22 H s : 0.795771 s : 0.795771 pz : 0.003910 p : 0.021905 px : 0.014152 py : 0.003843 SPIN 0 H s : -0.000058 s : -0.000058 pz : -0.000011 p : -0.000015 px : 0.000010 py : -0.000014 1 H s : -0.000054 s : -0.000054 pz : -0.000011 p : -0.000015 px : 0.000010 py : -0.000013 2 C s : -0.010746 s : -0.010746 pz : -0.002996 p : -0.014735 px : -0.006234 py : -0.005506 dz2 : 0.000096 d : 0.003339 dxz : 0.003316 dyz : -0.000085 dx2y2 : -0.000106 dxy : 0.000118 f0 : 0.000011 f : 0.000280 f+1 : -0.000001 f-1 : 0.000003 f+2 : 0.000007 f-2 : 0.000258 f+3 : 0.000006 f-3 : -0.000003 3 C s : -0.002507 s : -0.002507 pz : 0.110483 p : 0.117042 px : 0.008278 py : -0.001720 dz2 : -0.000342 d : 0.001863 dxz : -0.000602 dyz : 0.002158 dx2y2 : 0.000467 dxy : 0.000181 f0 : -0.000088 f : -0.000045 f+1 : -0.000074 f-1 : -0.000081 f+2 : 0.000197 f-2 : 0.000008 f+3 : -0.000001 f-3 : -0.000007 4 C s : -0.002400 s : -0.002400 pz : 0.110979 p : 0.117545 px : 0.009389 py : -0.002824 dz2 : -0.000346 d : 0.001849 dxz : -0.000437 dyz : 0.001984 dx2y2 : 0.000235 dxy : 0.000412 f0 : -0.000089 f : -0.000046 f+1 : -0.000073 f-1 : -0.000082 f+2 : 0.000138 f-2 : 0.000070 f+3 : -0.000004 f-3 : -0.000005 5 C s : 0.022979 s : 0.022979 pz : 0.114734 p : 0.118619 px : -0.000550 py : 0.004435 dz2 : -0.000282 d : 0.008405 dxz : 0.005293 dyz : 0.001522 dx2y2 : 0.000656 dxy : 0.001217 f0 : -0.000091 f : 0.000202 f+1 : -0.000080 f-1 : -0.000088 f+2 : 0.000340 f-2 : 0.000084 f+3 : 0.000007 f-3 : 0.000031 6 C s : -0.013283 s : -0.013283 pz : 0.071899 p : 0.070199 px : 0.000855 py : -0.002556 dz2 : -0.000220 d : 0.002144 dxz : 0.001880 dyz : 0.000457 dx2y2 : -0.000047 dxy : 0.000074 f0 : -0.000042 f : 0.000053 f+1 : -0.000051 f-1 : -0.000059 f+2 : 0.000020 f-2 : 0.000186 f+3 : 0.000005 f-3 : -0.000006 7 C s : 0.000608 s : 0.000608 pz : -0.000880 p : -0.009926 px : -0.002991 py : -0.006055 dz2 : 0.000043 d : 0.005501 dxz : 0.002220 dyz : 0.003263 dx2y2 : -0.000091 dxy : 0.000067 f0 : 0.000028 f : 0.000354 f+1 : -0.000008 f-1 : -0.000009 f+2 : 0.000307 f-2 : 0.000015 f+3 : 0.000009 f-3 : 0.000013 8 C s : 0.004293 s : 0.004293 pz : 0.217428 p : 0.242415 px : 0.013938 py : 0.011048 dz2 : -0.000891 d : 0.000361 dxz : -0.000185 dyz : 0.000219 dx2y2 : 0.000690 dxy : 0.000529 f0 : -0.000144 f : -0.000433 f+1 : -0.000156 f-1 : -0.000153 f+2 : 0.000043 f-2 : -0.000011 f+3 : -0.000003 f-3 : -0.000008 9 C s : 0.002810 s : 0.002810 pz : -0.038944 p : -0.052821 px : -0.008764 py : -0.005112 dz2 : 0.000232 d : 0.006846 dxz : 0.006253 dyz : 0.000284 dx2y2 : -0.000021 dxy : 0.000098 f0 : 0.000058 f : 0.000509 f+1 : 0.000017 f-1 : 0.000020 f+2 : 0.000043 f-2 : 0.000344 f+3 : 0.000016 f-3 : 0.000010 10 C s : 0.002448 s : 0.002448 pz : -0.039307 p : -0.053008 px : -0.007628 py : -0.006073 dz2 : 0.000233 d : 0.006835 dxz : 0.005468 dyz : 0.001065 dx2y2 : -0.000046 dxy : 0.000114 f0 : 0.000058 f : 0.000510 f+1 : 0.000019 f-1 : 0.000019 f+2 : 0.000153 f-2 : 0.000235 f+3 : 0.000010 f-3 : 0.000016 11 C s : 0.004762 s : 0.004762 pz : 0.217414 p : 0.242357 px : 0.014344 py : 0.010600 dz2 : -0.000909 d : 0.000364 dxz : -0.000149 dyz : 0.000180 dx2y2 : 0.000779 dxy : 0.000464 f0 : -0.000143 f : -0.000428 f+1 : -0.000157 f-1 : -0.000151 f+2 : 0.000045 f-2 : -0.000012 f+3 : -0.000012 f-3 : 0.000001 12 C s : 0.000264 s : 0.000264 pz : -0.000830 p : -0.009825 px : -0.003898 py : -0.005097 dz2 : 0.000041 d : 0.005439 dxz : 0.003273 dyz : 0.002154 dx2y2 : -0.000112 dxy : 0.000083 f0 : 0.000027 f : 0.000351 f+1 : -0.000009 f-1 : -0.000009 f+2 : 0.000235 f-2 : 0.000085 f+3 : 0.000003 f-3 : 0.000019 13 C s : -0.012822 s : -0.012822 pz : 0.071366 p : 0.069395 px : 0.002612 py : -0.004583 dz2 : -0.000215 d : 0.002177 dxz : 0.001375 dyz : 0.000977 dx2y2 : 0.000040 dxy : -0.000000 f0 : -0.000042 f : 0.000056 f+1 : -0.000050 f-1 : -0.000060 f+2 : 0.000082 f-2 : 0.000125 f+3 : 0.000005 f-3 : -0.000005 14 C s : 0.022934 s : 0.022934 pz : 0.114549 p : 0.117911 px : -0.000642 py : 0.004004 dz2 : -0.000276 d : 0.008499 dxz : 0.005639 dyz : 0.001221 dx2y2 : 0.000362 dxy : 0.001553 f0 : -0.000090 f : 0.000205 f+1 : -0.000080 f-1 : -0.000089 f+2 : 0.000361 f-2 : 0.000064 f+3 : 0.000004 f-3 : 0.000035 15 H s : -0.005041 s : -0.005041 pz : 0.000352 p : 0.000378 px : -0.000017 py : 0.000043 16 H s : -0.000182 s : -0.000182 pz : -0.000019 p : -0.000039 px : -0.000011 py : -0.000009 17 H s : -0.013126 s : -0.013126 pz : 0.001185 p : 0.001273 px : 0.000078 py : 0.000010 18 H s : 0.002180 s : 0.002180 pz : -0.000219 p : -0.000250 px : -0.000035 py : 0.000005 19 H s : -0.000221 s : -0.000221 pz : -0.000016 p : -0.000037 px : -0.000020 py : -0.000001 20 H s : -0.004960 s : -0.004960 pz : 0.000350 p : 0.000375 px : -0.000012 py : 0.000037 21 H s : 0.002179 s : 0.002179 pz : -0.000221 p : -0.000251 px : -0.000032 py : 0.000002 22 H s : -0.013096 s : -0.013096 pz : 0.001182 p : 0.001263 px : 0.000080 py : 0.000002 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.185597 -0.000196 1 H : 0.185572 -0.000196 2 C : -0.117936 0.007919 3 C : -0.045582 0.096137 4 C : -0.045710 0.096628 5 C : -0.020179 0.120754 6 C : -0.042064 0.072399 7 C : -0.085530 0.025484 8 C : -0.038964 0.186678 9 C : -0.063365 -0.003326 10 C : -0.063524 -0.003543 11 C : -0.040371 0.186410 12 C : -0.085195 0.025505 13 C : -0.041452 0.071982 14 C : -0.019641 0.120619 15 H : 0.168386 -0.000542 16 H : 0.164725 -0.000240 17 H : 0.168204 -0.000672 18 H : 0.167806 -0.000177 19 H : 0.164484 -0.000241 20 H : 0.167881 -0.000543 21 H : 0.167725 -0.000175 22 H : 0.169133 -0.000664 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.755347 s : 0.755347 pz : 0.028940 p : 0.059056 px : 0.011188 py : 0.018929 1 H s : 0.755377 s : 0.755377 pz : 0.029415 p : 0.059051 px : 0.011188 py : 0.018447 2 C s : 2.752078 s : 2.752078 pz : 1.022992 p : 2.974213 px : 0.958324 py : 0.992896 dz2 : 0.040609 d : 0.351214 dxz : 0.047094 dyz : 0.086958 dx2y2 : 0.085972 dxy : 0.090582 f0 : 0.003634 f : 0.040431 f+1 : 0.003134 f-1 : 0.004551 f+2 : 0.002834 f-2 : 0.005315 f+3 : 0.012364 f-3 : 0.008598 3 C s : 2.694981 s : 2.694981 pz : 0.761178 p : 2.756189 px : 0.997327 py : 0.997684 dz2 : 0.036232 d : 0.533257 dxz : 0.079135 dyz : 0.068262 dx2y2 : 0.168243 dxy : 0.181384 f0 : 0.004166 f : 0.061155 f+1 : 0.004331 f-1 : 0.003962 f+2 : 0.006921 f-2 : 0.006577 f+3 : 0.021551 f-3 : 0.013646 4 C s : 2.694917 s : 2.694917 pz : 0.761298 p : 2.756483 px : 1.006003 py : 0.989183 dz2 : 0.036212 d : 0.533139 dxz : 0.079376 dyz : 0.067916 dx2y2 : 0.165999 dxy : 0.183636 f0 : 0.004165 f : 0.061171 f+1 : 0.004450 f-1 : 0.003833 f+2 : 0.006256 f-2 : 0.007254 f+3 : 0.013479 f-3 : 0.021733 5 C s : 2.682120 s : 2.682120 pz : 0.767231 p : 2.746852 px : 0.962905 py : 1.016717 dz2 : 0.037041 d : 0.529768 dxz : 0.064140 dyz : 0.076665 dx2y2 : 0.187309 dxy : 0.164612 f0 : 0.004025 f : 0.061439 f+1 : 0.004214 f-1 : 0.004298 f+2 : 0.006253 f-2 : 0.006114 f+3 : 0.017140 f-3 : 0.019396 6 C s : 2.765801 s : 2.765801 pz : 0.834231 p : 2.875234 px : 1.038821 py : 1.002182 dz2 : 0.024482 d : 0.360185 dxz : 0.060108 dyz : 0.016388 dx2y2 : 0.145075 dxy : 0.114132 f0 : 0.003068 f : 0.040844 f+1 : 0.004155 f-1 : 0.003241 f+2 : 0.002135 f-2 : 0.005530 f+3 : 0.012216 f-3 : 0.010499 7 C s : 2.776964 s : 2.776964 pz : 0.846733 p : 2.906463 px : 1.027743 py : 1.031988 dz2 : 0.024978 d : 0.361972 dxz : 0.033597 dyz : 0.038962 dx2y2 : 0.102758 dxy : 0.161676 f0 : 0.003030 f : 0.040132 f+1 : 0.003613 f-1 : 0.003773 f+2 : 0.005845 f-2 : 0.001331 f+3 : 0.012177 f-3 : 0.010362 8 C s : 2.781130 s : 2.781130 pz : 0.758713 p : 2.836170 px : 1.014627 py : 1.062830 dz2 : 0.025095 d : 0.380461 dxz : 0.018721 dyz : 0.070374 dx2y2 : 0.145170 dxy : 0.121101 f0 : 0.002836 f : 0.041203 f+1 : 0.003064 f-1 : 0.004128 f+2 : 0.003068 f-2 : 0.005491 f+3 : 0.012229 f-3 : 0.010386 9 C s : 2.765265 s : 2.765265 pz : 0.860709 p : 2.900866 px : 1.035396 py : 1.004760 dz2 : 0.024947 d : 0.356430 dxz : 0.051150 dyz : 0.015882 dx2y2 : 0.150529 dxy : 0.113922 f0 : 0.003141 f : 0.040803 f+1 : 0.004267 f-1 : 0.003199 f+2 : 0.002066 f-2 : 0.004920 f+3 : 0.012583 f-3 : 0.010627 10 C s : 2.765233 s : 2.765233 pz : 0.860689 p : 2.900978 px : 1.030185 py : 1.010104 dz2 : 0.024968 d : 0.356529 dxz : 0.046637 dyz : 0.020477 dx2y2 : 0.130886 dxy : 0.133562 f0 : 0.003143 f : 0.040784 f+1 : 0.004145 f-1 : 0.003316 f+2 : 0.003679 f-2 : 0.003300 f+3 : 0.008723 f-3 : 0.014479 11 C s : 2.781749 s : 2.781749 pz : 0.759675 p : 2.837340 px : 1.010540 py : 1.067124 dz2 : 0.025168 d : 0.380110 dxz : 0.013761 dyz : 0.075307 dx2y2 : 0.161327 dxy : 0.104547 f0 : 0.002838 f : 0.041172 f+1 : 0.002983 f-1 : 0.004229 f+2 : 0.001392 f-2 : 0.007172 f+3 : 0.008250 f-3 : 0.014307 12 C s : 2.776856 s : 2.776856 pz : 0.846452 p : 2.905984 px : 1.037036 py : 1.022497 dz2 : 0.024952 d : 0.362186 dxz : 0.042229 dyz : 0.030349 dx2y2 : 0.106568 dxy : 0.158088 f0 : 0.003031 f : 0.040169 f+1 : 0.003860 f-1 : 0.003519 f+2 : 0.005626 f-2 : 0.001561 f+3 : 0.008329 f-3 : 0.014243 13 C s : 2.765367 s : 2.765367 pz : 0.834058 p : 2.875185 px : 1.037653 py : 1.003473 dz2 : 0.024451 d : 0.360066 dxz : 0.054216 dyz : 0.022223 dx2y2 : 0.125454 dxy : 0.133722 f0 : 0.003073 f : 0.040835 f+1 : 0.004009 f-1 : 0.003376 f+2 : 0.003982 f-2 : 0.003676 f+3 : 0.008521 f-3 : 0.014198 14 C s : 2.682138 s : 2.682138 pz : 0.767018 p : 2.746356 px : 0.957383 py : 1.021956 dz2 : 0.037064 d : 0.529705 dxz : 0.058309 dyz : 0.082482 dx2y2 : 0.186743 dxy : 0.165107 f0 : 0.004035 f : 0.061442 f+1 : 0.004035 f-1 : 0.004484 f+2 : 0.004591 f-2 : 0.007779 f+3 : 0.010901 f-3 : 0.025618 15 H s : 0.769001 s : 0.769001 pz : 0.012557 p : 0.062613 px : 0.012032 py : 0.038024 16 H s : 0.773048 s : 0.773048 pz : 0.012427 p : 0.062227 px : 0.026061 py : 0.023739 17 H s : 0.770068 s : 0.770068 pz : 0.010800 p : 0.061728 px : 0.037460 py : 0.013469 18 H s : 0.770060 s : 0.770060 pz : 0.012739 p : 0.062133 px : 0.011694 py : 0.037700 19 H s : 0.773320 s : 0.773320 pz : 0.012429 p : 0.062195 px : 0.020807 py : 0.028960 20 H s : 0.769518 s : 0.769518 pz : 0.012543 p : 0.062601 px : 0.015147 py : 0.034911 21 H s : 0.770159 s : 0.770159 pz : 0.012728 p : 0.062116 px : 0.014742 py : 0.034645 22 H s : 0.769055 s : 0.769055 pz : 0.010819 p : 0.061812 px : 0.039702 py : 0.011292 SPIN 0 H s : -0.000098 s : -0.000098 pz : -0.000013 p : -0.000098 px : -0.000029 py : -0.000056 1 H s : -0.000097 s : -0.000097 pz : -0.000014 p : -0.000099 px : -0.000029 py : -0.000056 2 C s : -0.000678 s : -0.000678 pz : -0.001055 p : -0.005631 px : -0.003175 py : -0.001401 dz2 : 0.000114 d : 0.012415 dxz : 0.010846 dyz : 0.000900 dx2y2 : -0.000023 dxy : 0.000578 f0 : 0.000107 f : 0.001814 f+1 : 0.000008 f-1 : -0.000002 f+2 : 0.000053 f-2 : 0.001550 f+3 : 0.000029 f-3 : 0.000070 3 C s : 0.001962 s : 0.001962 pz : 0.088254 p : 0.090841 px : 0.002063 py : 0.000525 dz2 : -0.000326 d : 0.002736 dxz : -0.002381 dyz : 0.006100 dx2y2 : -0.000141 dxy : -0.000516 f0 : -0.000174 f : 0.000598 f+1 : -0.000082 f-1 : -0.000099 f+2 : 0.001123 f-2 : -0.000063 f+3 : -0.000067 f-3 : -0.000039 4 C s : 0.001975 s : 0.001975 pz : 0.088739 p : 0.091350 px : 0.001902 py : 0.000709 dz2 : -0.000328 d : 0.002710 dxz : -0.001856 dyz : 0.005551 dx2y2 : -0.000281 dxy : -0.000377 f0 : -0.000176 f : 0.000592 f+1 : -0.000082 f-1 : -0.000100 f+2 : 0.000769 f-2 : 0.000287 f+3 : -0.000042 f-3 : -0.000065 5 C s : 0.001506 s : 0.001506 pz : 0.094758 p : 0.094867 px : 0.000279 py : -0.000170 dz2 : -0.000266 d : 0.021995 dxz : 0.016675 dyz : 0.004563 dx2y2 : 0.000629 dxy : 0.000395 f0 : -0.000085 f : 0.002387 f+1 : -0.000081 f-1 : -0.000105 f+2 : 0.002207 f-2 : 0.000368 f+3 : 0.000058 f-3 : 0.000024 6 C s : 0.001088 s : 0.001088 pz : 0.061516 p : 0.062179 px : 0.000199 py : 0.000463 dz2 : -0.000271 d : 0.008091 dxz : 0.007334 dyz : 0.001394 dx2y2 : -0.000492 dxy : 0.000126 f0 : -0.000043 f : 0.001040 f+1 : -0.000059 f-1 : -0.000066 f+2 : 0.000107 f-2 : 0.001143 f+3 : -0.000008 f-3 : -0.000033 7 C s : -0.000732 s : -0.000732 pz : 0.004887 p : 0.001414 px : -0.000869 py : -0.002604 dz2 : 0.000049 d : 0.022291 dxz : 0.008959 dyz : 0.012171 dx2y2 : 0.000658 dxy : 0.000453 f0 : 0.000225 f : 0.002511 f+1 : 0.000003 f-1 : -0.000004 f+2 : 0.002058 f-2 : 0.000092 f+3 : 0.000059 f-3 : 0.000079 8 C s : 0.004529 s : 0.004529 pz : 0.181108 p : 0.188167 px : 0.003729 py : 0.003329 dz2 : -0.000807 d : -0.004868 dxz : -0.001406 dyz : -0.001786 dx2y2 : -0.000405 dxy : -0.000464 f0 : -0.000386 f : -0.001150 f+1 : -0.000167 f-1 : -0.000191 f+2 : 0.000002 f-2 : -0.000258 f+3 : -0.000064 f-3 : -0.000086 9 C s : -0.001551 s : -0.001551 pz : -0.026024 p : -0.031031 px : -0.003169 py : -0.001838 dz2 : 0.000184 d : 0.026066 dxz : 0.022366 dyz : 0.002200 dx2y2 : 0.000495 dxy : 0.000820 f0 : 0.000326 f : 0.003190 f+1 : 0.000030 f-1 : 0.000030 f+2 : 0.000366 f-2 : 0.002259 f+3 : 0.000087 f-3 : 0.000091 10 C s : -0.001558 s : -0.001558 pz : -0.026262 p : -0.031276 px : -0.002812 py : -0.002201 dz2 : 0.000187 d : 0.026099 dxz : 0.019788 dyz : 0.004807 dx2y2 : 0.000560 dxy : 0.000757 f0 : 0.000326 f : 0.003191 f+1 : 0.000031 f-1 : 0.000030 f+2 : 0.001125 f-2 : 0.001501 f+3 : 0.000110 f-3 : 0.000068 11 C s : 0.004515 s : 0.004515 pz : 0.180863 p : 0.187908 px : 0.003670 py : 0.003376 dz2 : -0.000809 d : -0.004863 dxz : -0.001213 dyz : -0.001973 dx2y2 : -0.000442 dxy : -0.000426 f0 : -0.000386 f : -0.001150 f+1 : -0.000166 f-1 : -0.000192 f+2 : 0.000028 f-2 : -0.000284 f+3 : -0.000109 f-3 : -0.000040 12 C s : -0.000728 s : -0.000728 pz : 0.004982 p : 0.001525 px : -0.001202 py : -0.002254 dz2 : 0.000046 d : 0.022206 dxz : 0.012629 dyz : 0.008422 dx2y2 : 0.000531 dxy : 0.000578 f0 : 0.000223 f : 0.002503 f+1 : 0.000002 f-1 : -0.000003 f+2 : 0.001679 f-2 : 0.000464 f+3 : 0.000071 f-3 : 0.000067 13 C s : 0.001082 s : 0.001082 pz : 0.061117 p : 0.061767 px : 0.000544 py : 0.000106 dz2 : -0.000268 d : 0.008092 dxz : 0.005806 dyz : 0.002921 dx2y2 : -0.000376 dxy : 0.000009 f0 : -0.000043 f : 0.001041 f+1 : -0.000056 f-1 : -0.000068 f+2 : 0.000518 f-2 : 0.000732 f+3 : 0.000005 f-3 : -0.000047 14 C s : 0.001501 s : 0.001501 pz : 0.094594 p : 0.094688 px : 0.000209 py : -0.000115 dz2 : -0.000266 d : 0.022034 dxz : 0.017407 dyz : 0.003862 dx2y2 : 0.000572 dxy : 0.000460 f0 : -0.000085 f : 0.002395 f+1 : -0.000079 f-1 : -0.000107 f+2 : 0.002174 f-2 : 0.000409 f+3 : 0.000021 f-3 : 0.000062 15 H s : -0.001916 s : -0.001916 pz : 0.001145 p : 0.001374 px : -0.000017 py : 0.000247 16 H s : -0.000199 s : -0.000199 pz : 0.000033 p : -0.000040 px : -0.000034 py : -0.000040 17 H s : -0.004987 s : -0.004987 pz : 0.003525 p : 0.004316 px : 0.000699 py : 0.000091 18 H s : 0.000626 s : 0.000626 pz : -0.000583 p : -0.000803 px : -0.000094 py : -0.000126 19 H s : -0.000203 s : -0.000203 pz : 0.000035 p : -0.000038 px : -0.000048 py : -0.000024 20 H s : -0.001907 s : -0.001907 pz : 0.001136 p : 0.001364 px : 0.000014 py : 0.000215 21 H s : 0.000633 s : 0.000633 pz : -0.000587 p : -0.000809 px : -0.000098 py : -0.000123 22 H s : -0.004974 s : -0.004974 pz : 0.003523 p : 0.004310 px : 0.000753 py : 0.000035 ***************************** * 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 0.8422 1.0000 0.1578 0.9661 0.9661 0.0000 1 H 0.8432 1.0000 0.1568 0.9664 0.9664 0.0000 2 C 5.9414 6.0000 0.0586 3.8009 3.8007 0.0002 3 C 5.9818 6.0000 0.0182 3.9005 3.8874 0.0132 4 C 6.0000 6.0000 -0.0000 3.9017 3.8884 0.0133 5 C 5.7767 6.0000 0.2233 3.4564 3.4399 0.0166 6 C 6.2495 6.0000 -0.2495 3.8245 3.8181 0.0064 7 C 6.0969 6.0000 -0.0969 3.8631 3.8623 0.0008 8 C 6.0178 6.0000 -0.0178 3.7998 3.7519 0.0479 9 C 6.2514 6.0000 -0.2514 3.8484 3.8465 0.0020 10 C 6.2344 6.0000 -0.2344 3.8446 3.8426 0.0020 11 C 6.0424 6.0000 -0.0424 3.7824 3.7344 0.0479 12 C 6.0824 6.0000 -0.0824 3.8453 3.8445 0.0008 13 C 6.2436 6.0000 -0.2436 3.8730 3.8667 0.0063 14 C 5.7781 6.0000 0.2219 3.4883 3.4718 0.0165 15 H 0.8246 1.0000 0.1754 0.9569 0.9569 0.0000 16 H 0.8344 1.0000 0.1656 0.9570 0.9570 0.0000 17 H 0.8221 1.0000 0.1779 0.9476 0.9474 0.0002 18 H 0.8303 1.0000 0.1697 0.9562 0.9562 0.0000 19 H 0.8367 1.0000 0.1633 0.9570 0.9570 0.0000 20 H 0.8244 1.0000 0.1756 0.9568 0.9568 0.0000 21 H 0.8279 1.0000 0.1721 0.9544 0.9544 0.0000 22 H 0.8177 1.0000 0.1823 0.9466 0.9464 0.0002 Mayer bond orders larger than 0.1 B( 0-H , 2-C ) : 0.8482 B( 1-H , 2-C ) : 0.8448 B( 2-C , 3-C ) : 1.0750 B( 2-C , 4-C ) : 1.0719 B( 3-C , 5-C ) : 1.2167 B( 3-C , 9-C ) : 1.3581 B( 4-C , 10-C ) : 1.3862 B( 4-C , 14-C ) : 1.1895 B( 5-C , 6-C ) : 1.1660 B( 5-C , 14-C ) : 1.0592 B( 6-C , 7-C ) : 1.4637 B( 6-C , 15-H ) : 1.0003 B( 7-C , 8-C ) : 1.2527 B( 7-C , 16-H ) : 0.9800 B( 8-C , 9-C ) : 1.2978 B( 8-C , 17-H ) : 0.9683 B( 9-C , 18-H ) : 1.0049 B( 10-C , 11-C ) : 1.2926 B( 10-C , 21-H ) : 0.9903 B( 11-C , 12-C ) : 1.2326 B( 11-C , 22-H ) : 0.9765 B( 12-C , 13-C ) : 1.4743 B( 12-C , 19-H ) : 0.9820 B( 13-C , 14-C ) : 1.2233 B( 13-C , 20-H ) : 0.9808 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 32 sec Total time .... 92.726 sec Sum of individual times .... 91.536 sec ( 98.7%) Fock matrix formation .... 88.354 sec ( 95.3%) Split-RI-J .... 8.041 sec ( 9.1% of F) Chain of spheres X .... 67.539 sec ( 76.4% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 5.301 sec ( 6.0% of F) Basis function eval. .... 0.703 sec ( 13.3% of XC) Density eval. .... 1.462 sec ( 27.6% of XC) XC-Functional eval. .... 0.074 sec ( 1.4% of XC) XC-Potential eval. .... 2.720 sec ( 51.3% of XC) Diagonalization .... 0.657 sec ( 0.7%) Density matrix formation .... 0.059 sec ( 0.1%) Population analysis .... 0.094 sec ( 0.1%) Initial guess .... 0.429 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.691 sec ( 0.7%) Grid generation .... 1.251 sec ( 1.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.261048677563 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 : -0.000233509 -0.002457907 -0.011417249 2 H : -0.000230498 -0.002246353 0.011484389 3 C : -0.000034300 -0.000871085 0.000023036 4 C : -0.026397478 0.043237274 -0.000471903 5 C : 0.033579018 0.037069537 -0.000423723 6 C : 0.028570251 -0.024707895 0.000304198 7 C : -0.034839920 0.002206878 -0.000060037 8 C : 0.027394461 -0.007648726 0.000073410 9 C : 0.014006367 0.001223418 -0.000011546 10 C : 0.011205356 -0.011207133 0.000128761 11 C : -0.012994942 -0.008797582 0.000137730 12 C : -0.013599349 0.003253315 -0.000062958 13 C : -0.028302769 -0.002436984 -0.000026868 14 C : 0.034668060 -0.004364244 0.000044963 15 C : -0.032465727 -0.018547293 0.000204303 16 H : -0.000522242 -0.000798419 -0.000008699 17 H : 0.000055780 -0.000415614 -0.000014906 18 H : -0.000647103 -0.000439113 -0.000003525 19 H : -0.000472996 -0.000019901 0.000032324 20 H : -0.000247090 -0.000421262 -0.000001859 21 H : 0.000493645 -0.000740717 0.000028766 22 H : 0.000381954 -0.000099326 -0.000013721 23 H : 0.000831322 -0.000652166 -0.000013958 Difference to translation invariance: : 0.0001982915 0.0001187023 -0.0000690738 Norm of the cartesian gradient ... 0.1145336361 RMS gradient ... 0.0137882295 MAX gradient ... 0.0432372740 ------- TIMINGS ------- Total SCF gradient time ... 17.544 sec One electron gradient .... 0.168 sec ( 1.0%) Prescreening matrices .... 0.210 sec ( 1.2%) RI-J Coulomb gradient .... 1.600 sec ( 9.1%) COSX gradient .... 8.818 sec ( 50.3%) XC gradient .... 3.869 sec ( 22.1%) CPCM gradient .... 1.284 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.266 sec ( 7.2%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 131 Current Energy .... -500.261048678 Eh Current gradient norm .... 0.114533636 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 .... 0.989791268 Lowest eigenvalues of augmented Hessian: -0.010959010 0.016304757 0.019792629 0.021666340 0.022814192 Length of the computed step .... 0.143994548 The final length of the internal step .... 0.143994548 Converting the step to cartesian space: Initial RMS(Int)= 0.0125808621 Transforming coordinates: Iter 0: RMS(Cart)= 0.0323640716 RMS(Int)= 2.2633128555 Iter 1: RMS(Cart)= 0.0003483946 RMS(Int)= 0.5489632722 Iter 2: RMS(Cart)= 0.0000055719 RMS(Int)= 0.0000021614 Iter 3: RMS(Cart)= 0.0000000617 RMS(Int)= 0.0000000292 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0068843201 0.0001000000 NO MAX gradient 0.0328641302 0.0003000000 NO RMS step 0.0125808621 0.0020000000 NO MAX step 0.0554347485 0.0040000000 NO ........................................................ Max(Bonds) 0.0293 Max(Angles) 1.28 Max(Dihed) 0.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.1105 0.010778 -0.0165 1.0940 2. B(C 2,H 0) 1.1105 0.010753 -0.0165 1.0940 3. B(C 3,C 2) 1.4955 -0.000189 -0.0006 1.4949 4. B(C 4,C 2) 1.4955 -0.000342 -0.0004 1.4951 5. B(C 5,C 3) 1.3825 -0.029248 0.0247 1.4072 6. B(C 6,C 5) 1.3956 -0.006773 0.0063 1.4019 7. B(C 7,C 6) 1.4065 0.032713 -0.0292 1.3774 8. B(C 8,C 7) 1.4092 0.000434 -0.0012 1.4080 9. B(C 9,C 8) 1.4031 0.006575 -0.0063 1.3968 10. B(C 9,C 3) 1.3949 0.022065 -0.0184 1.3765 11. B(C 10,C 4) 1.3949 0.021861 -0.0182 1.3767 12. B(C 11,C 10) 1.4031 0.006175 -0.0059 1.3972 13. B(C 12,C 11) 1.4092 0.000670 -0.0014 1.4078 14. B(C 13,C 12) 1.4065 0.032864 -0.0293 1.3772 15. B(C 14,C 4) 1.3825 -0.028813 0.0243 1.4068 16. B(C 14,C 13) 1.3956 -0.006822 0.0063 1.4019 17. B(C 14,C 5) 1.4518 0.020718 -0.0206 1.4312 18. B(H 15,C 6) 1.0816 -0.000681 0.0009 1.0826 19. B(H 16,C 7) 1.0819 -0.000260 0.0004 1.0822 20. B(H 17,C 8) 1.0826 -0.000489 0.0007 1.0832 21. B(H 18,C 9) 1.0826 -0.000060 0.0001 1.0827 22. B(H 19,C 12) 1.0819 -0.000176 0.0002 1.0821 23. B(H 20,C 13) 1.0816 -0.000472 0.0007 1.0823 24. B(H 21,C 10) 1.0826 -0.000067 0.0001 1.0827 25. B(H 22,C 11) 1.0826 -0.000747 0.0010 1.0836 26. A(H 0,C 2,C 3) 111.22 -0.000782 0.31 111.53 27. A(C 3,C 2,C 4) 100.98 -0.000480 0.20 101.18 28. A(H 1,C 2,C 3) 111.23 -0.000771 0.30 111.53 29. A(H 0,C 2,C 4) 111.22 -0.000844 0.33 111.55 30. A(H 1,C 2,C 4) 111.23 -0.000807 0.31 111.54 31. A(H 0,C 2,H 1) 110.64 0.003258 -1.28 109.35 32. A(C 2,C 3,C 9) 127.41 -0.008061 1.01 128.42 33. A(C 5,C 3,C 9) 121.11 0.006947 -0.73 120.38 34. A(C 2,C 3,C 5) 111.48 0.001114 -0.28 111.20 35. A(C 2,C 4,C 14) 111.48 0.000984 -0.27 111.21 36. A(C 2,C 4,C 10) 127.41 -0.008011 1.01 128.42 37. A(C 10,C 4,C 14) 121.11 0.007027 -0.74 120.37 38. A(C 6,C 5,C 14) 130.55 0.000852 -0.31 130.24 39. A(C 3,C 5,C 14) 108.03 -0.000797 0.17 108.20 40. A(C 3,C 5,C 6) 121.43 -0.000055 0.14 121.56 41. A(C 5,C 6,H 15) 121.17 -0.001981 0.26 121.43 42. A(C 5,C 6,C 7) 118.17 0.002572 -0.30 117.87 43. A(C 7,C 6,H 15) 120.66 -0.000591 0.04 120.70 44. A(C 8,C 7,H 16) 119.66 0.000657 0.00 119.66 45. A(C 6,C 7,H 16) 119.91 0.001427 -0.12 119.79 46. A(C 6,C 7,C 8) 120.44 -0.002084 0.12 120.55 47. A(C 7,C 8,H 17) 120.00 0.005341 -0.65 119.35 48. A(C 7,C 8,C 9) 120.35 -0.009339 1.08 121.43 49. A(C 9,C 8,H 17) 119.65 0.003998 -0.43 119.22 50. A(C 3,C 9,C 8) 118.51 0.001960 -0.31 118.20 51. A(C 8,C 9,H 18) 120.80 -0.000468 0.07 120.87 52. A(C 3,C 9,H 18) 120.69 -0.001492 0.23 120.93 53. A(C 11,C 10,H 21) 120.80 -0.000596 0.09 120.89 54. A(C 4,C 10,H 21) 120.70 -0.001332 0.21 120.90 55. A(C 4,C 10,C 11) 118.51 0.001928 -0.30 118.21 56. A(C 12,C 11,H 22) 120.00 0.005340 -0.65 119.35 57. A(C 10,C 11,H 22) 119.65 0.003888 -0.42 119.23 58. A(C 10,C 11,C 12) 120.35 -0.009227 1.07 121.42 59. A(C 11,C 12,C 13) 120.44 -0.002054 0.11 120.55 60. A(C 13,C 12,H 19) 119.91 0.001463 -0.13 119.78 61. A(C 11,C 12,H 19) 119.66 0.000590 0.01 119.67 62. A(C 12,C 13,C 14) 118.17 0.002403 -0.28 117.89 63. A(C 14,C 13,H 20) 121.17 -0.001979 0.26 121.44 64. A(C 12,C 13,H 20) 120.66 -0.000424 0.02 120.68 65. A(C 5,C 14,C 13) 130.55 0.000898 -0.31 130.23 66. A(C 4,C 14,C 13) 121.43 -0.000077 0.14 121.56 67. A(C 4,C 14,C 5) 108.03 -0.000821 0.18 108.20 68. D(C 9,C 3,C 2,H 0) -61.89 -0.001554 0.60 -61.29 69. D(C 9,C 3,C 2,H 1) 61.91 0.001539 -0.62 61.30 70. D(C 9,C 3,C 2,C 4) -179.98 0.000016 -0.02 -180.00 71. D(C 5,C 3,C 2,C 4) 0.01 0.000006 0.00 0.01 72. D(C 5,C 3,C 2,H 1) -118.09 0.001529 -0.60 -118.69 73. D(C 5,C 3,C 2,H 0) 118.10 -0.001564 0.62 118.72 74. D(C 10,C 4,C 2,H 0) 61.89 0.001510 -0.59 61.31 75. D(C 14,C 4,C 2,H 0) -118.10 0.001508 -0.59 -118.69 76. D(C 14,C 4,C 2,H 1) 118.09 -0.001513 0.61 118.70 77. D(C 14,C 4,C 2,C 3) -0.01 -0.000017 0.02 0.01 78. D(C 10,C 4,C 2,C 3) 179.98 -0.000014 0.02 180.00 79. D(C 10,C 4,C 2,H 1) -61.91 -0.001511 0.61 -61.31 80. D(C 14,C 5,C 3,C 2) -0.01 0.000006 -0.02 -0.03 81. D(C 6,C 5,C 3,C 9) -0.00 0.000012 -0.02 -0.03 82. D(C 6,C 5,C 3,C 2) -180.00 0.000022 -0.04 -180.04 83. D(C 14,C 5,C 3,C 9) 179.99 -0.000004 -0.00 179.99 84. D(H 15,C 6,C 5,C 14) 0.01 0.000009 -0.01 0.00 85. D(H 15,C 6,C 5,C 3) 180.00 -0.000011 0.02 180.02 86. D(C 7,C 6,C 5,C 14) -179.99 0.000025 -0.03 -180.02 87. D(C 7,C 6,C 5,C 3) 0.00 0.000005 -0.01 -0.00 88. D(H 16,C 7,C 6,H 15) 0.00 0.000003 -0.00 -0.00 89. D(H 16,C 7,C 6,C 5) 180.00 -0.000013 0.02 180.02 90. D(C 8,C 7,C 6,H 15) -180.00 0.000002 0.00 -179.99 91. D(C 8,C 7,C 6,C 5) 0.00 -0.000015 0.02 0.02 92. D(H 17,C 8,C 7,H 16) -0.00 0.000002 -0.00 -0.00 93. D(H 17,C 8,C 7,C 6) 180.00 0.000004 -0.01 179.99 94. D(C 9,C 8,C 7,H 16) -180.00 0.000006 -0.01 -180.01 95. D(C 9,C 8,C 7,C 6) -0.00 0.000008 -0.01 -0.02 96. D(C 8,C 9,C 3,C 2) 180.00 -0.000030 0.05 180.05 97. D(C 8,C 9,C 3,C 5) 0.00 -0.000019 0.03 0.03 98. D(H 18,C 9,C 3,C 2) -0.00 -0.000023 0.04 0.04 99. D(H 18,C 9,C 8,H 17) -0.00 0.000006 -0.01 -0.01 100. D(H 18,C 9,C 8,C 7) 180.00 0.000003 -0.00 180.00 101. D(C 3,C 9,C 8,H 17) -180.00 0.000014 -0.02 -180.02 102. D(C 3,C 9,C 8,C 7) 0.00 0.000010 -0.01 -0.01 103. D(H 18,C 9,C 3,C 5) -179.99 -0.000012 0.02 -179.98 104. D(H 21,C 10,C 4,C 14) 179.99 -0.000012 0.02 180.01 105. D(H 21,C 10,C 4,C 2) -0.00 -0.000014 0.02 0.02 106. D(C 11,C 10,C 4,C 14) -0.00 0.000011 -0.02 -0.02 107. D(C 11,C 10,C 4,C 2) -180.00 0.000009 -0.02 -180.01 108. D(H 22,C 11,C 10,H 21) 0.00 0.000005 -0.01 -0.01 109. D(H 22,C 11,C 10,C 4) 180.00 -0.000017 0.03 180.02 110. D(C 12,C 11,C 10,H 21) -180.00 0.000005 -0.01 -180.01 111. D(C 12,C 11,C 10,C 4) -0.00 -0.000018 0.03 0.03 112. D(H 19,C 12,C 11,H 22) 0.00 0.000011 -0.02 -0.02 113. D(H 19,C 12,C 11,C 10) 180.00 0.000011 -0.02 179.98 114. D(C 13,C 12,C 11,H 22) -180.00 0.000010 -0.02 -180.01 115. D(C 13,C 12,C 11,C 10) 0.00 0.000010 -0.02 -0.01 116. D(H 20,C 13,C 12,H 19) -0.00 0.000006 -0.01 -0.01 117. D(H 20,C 13,C 12,C 11) 180.00 0.000007 -0.01 179.98 118. D(C 14,C 13,C 12,H 19) -180.00 0.000003 -0.01 -180.00 119. D(C 14,C 13,C 12,C 11) 0.00 0.000004 -0.01 -0.01 120. D(C 4,C 14,C 13,H 20) -180.00 -0.000014 0.02 -179.98 121. D(C 4,C 14,C 13,C 12) -0.00 -0.000012 0.02 0.01 122. D(C 13,C 14,C 5,C 6) -0.00 -0.000017 0.03 0.03 123. D(C 13,C 14,C 5,C 3) -179.99 0.000001 0.00 -179.99 124. D(C 4,C 14,C 5,C 6) 179.99 -0.000034 0.05 180.04 125. D(C 4,C 14,C 5,C 3) 0.00 -0.000016 0.03 0.03 126. D(C 13,C 14,C 4,C 10) 0.00 0.000004 -0.01 -0.00 127. D(C 13,C 14,C 4,C 2) 180.00 0.000005 -0.01 179.99 128. D(C 5,C 14,C 4,C 10) -179.99 0.000020 -0.03 -180.02 129. D(C 5,C 14,C 13,C 12) 179.99 -0.000031 0.05 180.03 130. D(C 5,C 14,C 4,C 2) 0.01 0.000021 -0.03 -0.02 131. D(C 5,C 14,C 13,H 20) -0.01 -0.000034 0.05 0.04 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.044362 -0.504426 -0.861872 H -0.045625 -0.484824 0.923265 C 0.013859 0.135139 0.023853 C 1.252397 0.972242 0.015512 C -1.047652 1.187913 0.011654 C 0.939381 2.344028 0.000616 C 1.940817 3.324998 -0.008575 C 3.252744 2.905599 -0.002523 C 3.565302 1.532786 0.011912 C 2.565003 0.557799 0.020883 C -2.414581 1.024481 0.012534 C -3.216650 2.168511 -0.000242 C -2.654402 3.459107 -0.014248 C -1.287494 3.627222 -0.015440 C -0.485567 2.477401 -0.002188 H 1.697755 4.379887 -0.019759 H 4.050868 3.636478 -0.009052 H 4.603813 1.224775 0.016271 H 2.815938 -0.495369 0.031927 H -3.302513 4.325609 -0.024240 H -0.852992 4.618405 -0.026460 H -2.856383 0.036073 0.023361 H -4.294686 2.058913 0.000641 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.083831 -0.953227 -1.628701 1 H 1.0000 0 1.008 -0.086219 -0.916185 1.744718 2 C 6.0000 0 12.011 0.026190 0.255376 0.045075 3 C 6.0000 0 12.011 2.366687 1.837272 0.029313 4 C 6.0000 0 12.011 -1.979775 2.244831 0.022023 5 C 6.0000 0 12.011 1.775173 4.429570 0.001163 6 C 6.0000 0 12.011 3.667614 6.283336 -0.016204 7 C 6.0000 0 12.011 6.146795 5.490787 -0.004768 8 C 6.0000 0 12.011 6.737445 2.896546 0.022510 9 C 6.0000 0 12.011 4.847154 1.054087 0.039464 10 C 6.0000 0 12.011 -4.562897 1.935989 0.023687 11 C 6.0000 0 12.011 -6.078588 4.097892 -0.000457 12 C 6.0000 0 12.011 -5.016092 6.536764 -0.026926 13 C 6.0000 0 12.011 -2.433012 6.854457 -0.029177 14 C 6.0000 0 12.011 -0.917589 4.681610 -0.004135 15 H 1.0000 0 1.008 3.208292 8.276787 -0.037340 16 H 1.0000 0 1.008 7.655030 6.871948 -0.017106 17 H 1.0000 0 1.008 8.699945 2.314490 0.030749 18 H 1.0000 0 1.008 5.321351 -0.936111 0.060333 19 H 1.0000 0 1.008 -6.240846 8.174217 -0.045806 20 H 1.0000 0 1.008 -1.611921 8.727521 -0.050003 21 H 1.0000 0 1.008 -5.397781 0.068169 0.044146 22 H 1.0000 0 1.008 -8.115781 3.890782 0.001212 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.785244330805 0.00000000 0.00000000 C 2 1 0 1.093999767936 35.32369785 0.00000000 C 3 2 1 1.494919896415 111.52850859 236.17683208 C 3 2 1 1.495087699298 111.53956465 123.85675104 C 4 3 2 1.407123144663 111.20226903 241.30965627 C 6 4 3 1.401878259516 121.55669578 179.96068588 C 7 6 4 1.377346258643 117.86056306 0.00000000 C 8 7 6 1.408019184812 120.55531873 0.02445448 C 4 3 2 1.376491486409 128.42033913 61.29728562 C 5 3 2 1.376665078329 128.41686441 298.69473193 C 11 5 3 1.397240726364 118.21428541 179.98851293 C 12 11 5 1.407819744884 121.42859226 0.02524401 C 13 12 11 1.377207429786 120.55083742 0.00000000 C 14 13 12 1.401909772897 117.87985060 0.00000000 H 7 6 4 1.082587332404 121.43507640 180.01694063 H 8 7 6 1.082232806711 119.78744354 180.01555876 H 9 8 7 1.083232577788 119.34683515 179.98872271 H 10 4 3 1.082705769543 120.92542941 0.03805011 H 13 12 11 1.082116087572 119.66757098 179.98152705 H 14 13 12 1.082292626884 120.68148319 179.98369009 H 11 5 3 1.082708038194 120.90054648 0.00000000 H 12 11 5 1.083593413398 119.22713177 180.02397518 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.373622867357 0.00000000 0.00000000 C 2 1 0 2.067359951972 35.32369785 0.00000000 C 3 2 1 2.824989196374 111.52850859 236.17683208 C 3 2 1 2.825306297868 111.53956465 123.85675104 C 4 3 2 2.659077380116 111.20226903 241.30965627 C 6 4 3 2.649165983584 121.55669578 179.96068588 C 7 6 4 2.602807220416 117.86056306 0.00000000 C 8 7 6 2.660770650602 120.55531873 0.02445448 C 4 3 2 2.601191934988 128.42033913 61.29728562 C 5 3 2 2.601519976176 128.41686441 298.69473193 C 11 5 3 2.640402315989 118.21428541 179.98851293 C 12 11 5 2.660393763758 121.42859226 0.02524401 C 13 12 11 2.602544871896 120.55083742 0.00000000 C 14 13 12 2.649225535242 117.87985060 0.00000000 H 7 6 4 2.045793574296 121.43507640 180.01694063 H 8 7 6 2.045123617829 119.78744354 180.01555876 H 9 8 7 2.047012911360 119.34683515 179.98872271 H 10 4 3 2.046017388052 120.92542941 0.03805011 H 13 12 11 2.044903050621 119.66757098 179.98152705 H 14 13 12 2.045236661572 120.68148319 179.98369009 H 11 5 3 2.046021675183 120.90054648 0.00000000 H 12 11 5 2.047694791844 119.22713177 180.02397518 ************************************************************ * 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 ... 6.665e-06 Time for diagonalization ... 0.033 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.056 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26758 ( 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 ... 26758 Total number of batches ... 429 Average number of points per batch ... 62 Average number of grid points per atom ... 1163 Average number of shells per batch ... 109.73 (59.96%) Average number of basis functions per batch ... 286.60 (61.90%) Average number of large shells per batch ... 81.78 (74.53%) Average number of large basis fcns per batch ... 206.11 (71.92%) Maximum spatial batch extension ... 17.12, 20.71, 22.25 au Average spatial batch extension ... 0.51, 0.55, 0.52 au Time for grid setup = 0.120 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9880 ( 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 ... 9880 Total number of batches ... 166 Average number of points per batch ... 59 Average number of grid points per atom ... 430 Average number of shells per batch ... 117.41 (64.16%) Average number of basis functions per batch ... 308.77 (66.69%) Average number of large shells per batch ... 88.73 (75.57%) Average number of large basis fcns per batch ... 224.45 (72.69%) Maximum spatial batch extension ... 12.23, 14.06, 14.03 au Average spatial batch extension ... 0.64, 0.68, 0.67 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12401 ( 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 ... 12401 Total number of batches ... 203 Average number of points per batch ... 61 Average number of grid points per atom ... 539 Average number of shells per batch ... 114.33 (62.48%) Average number of basis functions per batch ... 298.70 (64.51%) Average number of large shells per batch ... 86.89 (76.00%) Average number of large basis fcns per batch ... 219.19 (73.38%) Maximum spatial batch extension ... 12.82, 15.57, 14.80 au Average spatial batch extension ... 0.58, 0.67, 0.68 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23477 ( 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 ... 23477 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 111.35 (60.85%) Average number of basis functions per batch ... 291.47 (62.95%) Average number of large shells per batch ... 82.59 (74.18%) Average number of large basis fcns per batch ... 208.88 (71.66%) Maximum spatial batch extension ... 16.41, 18.63, 19.03 au Average spatial batch extension ... 0.56, 0.57, 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) Time for X-Grid setup = 0.405 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 ... 727 GEPOL Volume ... 1408.2251 GEPOL Surface-area ... 732.5843 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 -500.2662882519 0.000000000000 0.00416139 0.00006865 0.0082872 0.008390353 1 -500.2667233503 -0.000435098394 0.00277744 0.00005418 0.0074737 0.007501723 2 -500.2673127160 -0.000589365633 0.00316435 0.00006017 0.0059730 0.006054130 3 -500.2680249004 -0.000712184412 0.00467246 0.00009505 0.0035844 0.003686445 *** 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 -500.26845000 -0.0004251015 0.000152 0.000152 0.000263 0.000007 *** Restarting incremental Fock matrix formation *** 5 -500.26845068 -0.0000006805 0.000070 0.001084 0.000403 0.000008 6 -500.26845062 0.0000000611 0.000085 0.000169 0.000150 0.000003 7 -500.26845091 -0.0000002933 0.000021 0.000332 0.000089 0.000002 8 -500.26845092 -0.0000000065 0.000019 0.000036 0.000025 0.000001 9 -500.26845094 -0.0000000178 0.000004 0.000065 0.000030 0.000001 10 -500.26845092 0.0000000155 0.000005 0.000013 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 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) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102328 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102328 Total number of batches ... 1612 Average number of points per batch ... 63 Average number of grid points per atom ... 4449 Average number of shells per batch ... 96.52 (52.74%) Average number of basis functions per batch ... 247.84 (53.53%) Average number of large shells per batch ... 70.14 (72.67%) Average number of large basis fcns per batch ... 172.43 (69.58%) Maximum spatial batch extension ... 17.14, 25.97, 21.79 au Average spatial batch extension ... 0.35, 0.38, 0.35 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000254979 Integrated number of electrons ... 87.000014679 Previous integrated no of electrons ... 87.009130066 Old exchange energy = -8.216610491 Eh New exchange energy = -8.216679646 Eh Exchange energy change after final integration = -0.000069155 Eh Total energy after final integration = -500.268265113 Eh Final COS-X integration done in = 8.713 sec Total Energy : -500.26826511 Eh -13612.99156 eV Last Energy change ... -1.2688e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.759811 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009811 Total SCF time: 0 days 0 hours 1 min 11 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.268265112512 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 : 0.000199517 0.002014872 -0.002068728 2 H : 0.000194518 0.002051009 0.002026313 3 C : -0.000995235 -0.011380937 0.000136930 4 C : -0.009707282 0.018163887 -0.000200557 5 C : 0.012839251 0.015865994 -0.000170591 6 C : 0.016384635 -0.009651364 0.000115867 7 C : -0.011176831 0.000422304 -0.000030619 8 C : 0.007145968 -0.002544414 0.000026477 9 C : 0.004357721 0.001147988 -0.000008792 10 C : 0.002439553 -0.004464982 0.000045013 11 C : -0.003228377 -0.003978684 0.000050087 12 C : -0.003977598 0.001694415 -0.000011413 13 C : -0.007426569 -0.001132489 -0.000006678 14 C : 0.011072164 -0.001663744 -0.000007146 15 C : -0.017839732 -0.006103141 0.000061335 16 H : 0.000671824 0.000043985 -0.000008987 17 H : -0.000719651 0.000483166 -0.000022187 18 H : -0.000447750 -0.000413179 -0.000001167 19 H : -0.000981416 -0.000057536 0.000020859 20 H : 0.000737016 0.000259025 -0.000011547 21 H : -0.000628642 0.000128424 0.000007473 22 H : 0.000909063 -0.000198443 0.000002349 23 H : 0.000377261 -0.000587166 -0.000013635 Difference to translation invariance: : 0.0001994096 0.0000989898 -0.0000693438 Norm of the cartesian gradient ... 0.0465370352 RMS gradient ... 0.0056024007 MAX gradient ... 0.0181638870 ------- TIMINGS ------- Total SCF gradient time ... 16.563 sec One electron gradient .... 0.168 sec ( 1.0%) Prescreening matrices .... 0.210 sec ( 1.3%) RI-J Coulomb gradient .... 1.611 sec ( 9.7%) COSX gradient .... 8.802 sec ( 53.1%) XC gradient .... 3.908 sec ( 23.6%) CPCM gradient .... 1.280 sec ( 7.7%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.262 sec ( 7.6%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 131 Current Energy .... -500.268265113 Eh Current gradient norm .... 0.046537035 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 .... 0.996143937 Lowest eigenvalues of augmented Hessian: -0.002138582 0.016304759 0.019792631 0.021666328 0.022814162 Length of the computed step .... 0.088073629 The final length of the internal step .... 0.088073629 Converting the step to cartesian space: Initial RMS(Int)= 0.0076950287 Transforming coordinates: Iter 0: RMS(Cart)= 0.0185462488 RMS(Int)= 0.7763661736 Iter 1: RMS(Cart)= 0.0001739167 RMS(Int)= 0.0000630757 Iter 2: RMS(Cart)= 0.0000015402 RMS(Int)= 0.0000006862 Iter 3: RMS(Cart)= 0.0000000165 RMS(Int)= 0.0000000090 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0072164349 0.0000050000 NO RMS gradient 0.0023109368 0.0001000000 NO MAX gradient 0.0109971468 0.0003000000 NO RMS step 0.0076950287 0.0020000000 NO MAX step 0.0293774791 0.0040000000 NO ........................................................ Max(Bonds) 0.0155 Max(Angles) 1.33 Max(Dihed) 0.74 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 2,H 1) 1.0940 0.000493 -0.0018 1.0922 2. B(C 2,H 0) 1.0940 0.000492 -0.0018 1.0923 3. B(C 3,C 2) 1.4949 0.000383 -0.0015 1.4934 4. B(C 4,C 2) 1.4951 0.000372 -0.0015 1.4936 5. B(C 5,C 3) 1.4071 -0.010997 0.0149 1.4220 6. B(C 6,C 5) 1.4019 -0.003149 0.0046 1.4064 7. B(C 7,C 6) 1.3773 0.008139 -0.0121 1.3653 8. B(C 8,C 7) 1.4080 0.000412 -0.0010 1.4070 9. B(C 9,C 8) 1.3969 0.002315 -0.0036 1.3933 10. B(C 9,C 3) 1.3765 0.004852 -0.0068 1.3697 11. B(C 10,C 4) 1.3767 0.004846 -0.0068 1.3699 12. B(C 11,C 10) 1.3972 0.002129 -0.0033 1.3939 13. B(C 12,C 11) 1.4078 0.000522 -0.0012 1.4066 14. B(C 13,C 12) 1.3772 0.008171 -0.0121 1.3651 15. B(C 14,C 4) 1.4067 -0.010797 0.0146 1.4213 16. B(C 14,C 13) 1.4019 -0.003214 0.0046 1.4065 17. B(C 14,C 5) 1.4312 0.010121 -0.0155 1.4156 18. B(H 15,C 6) 1.0826 -0.000124 0.0003 1.0829 19. B(H 16,C 7) 1.0822 -0.000223 0.0005 1.0827 20. B(H 17,C 8) 1.0832 -0.000315 0.0007 1.0839 21. B(H 18,C 9) 1.0827 -0.000156 0.0003 1.0830 22. B(H 19,C 12) 1.0821 -0.000223 0.0005 1.0826 23. B(H 20,C 13) 1.0823 -0.000129 0.0003 1.0826 24. B(H 21,C 10) 1.0827 -0.000196 0.0004 1.0831 25. B(H 22,C 11) 1.0836 -0.000311 0.0007 1.0843 26. A(H 0,C 2,C 3) 111.53 0.000182 0.20 111.72 27. A(C 3,C 2,C 4) 101.18 -0.002706 0.74 101.92 28. A(H 1,C 2,C 3) 111.53 0.000194 0.19 111.72 29. A(H 0,C 2,C 4) 111.55 0.000161 0.21 111.76 30. A(H 1,C 2,C 4) 111.54 0.000170 0.20 111.74 31. A(H 0,C 2,H 1) 109.35 0.001699 -1.33 108.02 32. A(C 2,C 3,C 9) 128.42 -0.005153 1.08 129.50 33. A(C 5,C 3,C 9) 120.38 0.002281 -0.35 120.02 34. A(C 2,C 3,C 5) 111.20 0.002873 -0.73 110.48 35. A(C 2,C 4,C 14) 111.21 0.002837 -0.72 110.49 36. A(C 2,C 4,C 10) 128.42 -0.005130 1.08 129.50 37. A(C 10,C 4,C 14) 120.37 0.002294 -0.36 120.01 38. A(C 6,C 5,C 14) 130.24 0.000248 -0.18 130.06 39. A(C 3,C 5,C 14) 108.20 -0.001463 0.35 108.55 40. A(C 3,C 5,C 6) 121.56 0.001215 -0.17 121.39 41. A(C 5,C 6,H 15) 121.44 0.000654 -0.16 121.28 42. A(C 5,C 6,C 7) 117.86 0.000061 0.01 117.87 43. A(C 7,C 6,H 15) 120.70 -0.000715 0.15 120.86 44. A(C 8,C 7,H 16) 119.66 0.001094 -0.20 119.45 45. A(C 6,C 7,H 16) 119.79 -0.000580 0.18 119.97 46. A(C 6,C 7,C 8) 120.56 -0.000514 0.02 120.57 47. A(C 7,C 8,H 17) 119.35 0.002116 -0.42 118.93 48. A(C 7,C 8,C 9) 121.44 -0.003085 0.55 121.99 49. A(C 9,C 8,H 17) 119.21 0.000969 -0.14 119.07 50. A(C 3,C 9,C 8) 118.21 0.000042 -0.06 118.15 51. A(C 8,C 9,H 18) 120.87 0.001000 -0.21 120.65 52. A(C 3,C 9,H 18) 120.93 -0.001041 0.27 121.20 53. A(C 11,C 10,H 21) 120.89 0.000904 -0.19 120.70 54. A(C 4,C 10,H 21) 120.90 -0.000906 0.24 121.14 55. A(C 4,C 10,C 11) 118.21 0.000003 -0.05 118.16 56. A(C 12,C 11,H 22) 119.34 0.002121 -0.42 118.93 57. A(C 10,C 11,H 22) 119.23 0.000901 -0.12 119.10 58. A(C 10,C 11,C 12) 121.43 -0.003021 0.54 121.97 59. A(C 11,C 12,C 13) 120.55 -0.000493 0.02 120.57 60. A(C 13,C 12,H 19) 119.78 -0.000533 0.17 119.95 61. A(C 11,C 12,H 19) 119.67 0.001027 -0.19 119.48 62. A(C 12,C 13,C 14) 117.88 -0.000006 0.02 117.90 63. A(C 14,C 13,H 20) 121.44 0.000637 -0.15 121.28 64. A(C 12,C 13,H 20) 120.68 -0.000631 0.13 120.81 65. A(C 5,C 14,C 13) 130.24 0.000316 -0.19 130.05 66. A(C 4,C 14,C 13) 121.56 0.001224 -0.17 121.39 67. A(C 4,C 14,C 5) 108.20 -0.001540 0.36 108.56 68. D(C 9,C 3,C 2,H 0) -61.29 -0.001236 0.72 -60.57 69. D(C 9,C 3,C 2,H 1) 61.30 0.001233 -0.72 60.57 70. D(C 9,C 3,C 2,C 4) -180.00 0.000007 -0.01 -180.01 71. D(C 5,C 3,C 2,C 4) 0.01 0.000002 0.01 0.02 72. D(C 5,C 3,C 2,H 1) -118.69 0.001229 -0.71 -119.40 73. D(C 5,C 3,C 2,H 0) 118.72 -0.001241 0.74 119.46 74. D(C 10,C 4,C 2,H 0) 61.30 0.001221 -0.71 60.60 75. D(C 14,C 4,C 2,H 0) -118.69 0.001224 -0.72 -119.41 76. D(C 14,C 4,C 2,H 1) 118.70 -0.001214 0.71 119.41 77. D(C 14,C 4,C 2,C 3) 0.01 -0.000005 0.01 0.01 78. D(C 10,C 4,C 2,C 3) 180.00 -0.000008 0.02 180.01 79. D(C 10,C 4,C 2,H 1) -61.31 -0.001217 0.72 -60.58 80. D(C 14,C 5,C 3,C 2) -0.03 0.000004 -0.02 -0.04 81. D(C 6,C 5,C 3,C 9) -0.03 0.000006 -0.02 -0.04 82. D(C 6,C 5,C 3,C 2) 179.96 0.000009 -0.03 179.93 83. D(C 14,C 5,C 3,C 9) 179.98 0.000001 -0.00 179.98 84. D(H 15,C 6,C 5,C 14) 0.00 0.000004 -0.01 -0.01 85. D(H 15,C 6,C 5,C 3) -179.98 -0.000003 0.01 -179.98 86. D(C 7,C 6,C 5,C 14) 179.98 0.000009 -0.02 179.96 87. D(C 7,C 6,C 5,C 3) -0.00 0.000002 -0.01 -0.01 88. D(H 16,C 7,C 6,H 15) -0.00 -0.000001 0.01 0.00 89. D(H 16,C 7,C 6,C 5) -179.98 -0.000006 0.02 -179.97 90. D(C 8,C 7,C 6,H 15) -179.99 -0.000002 0.01 -179.99 91. D(C 8,C 7,C 6,C 5) 0.02 -0.000007 0.02 0.04 92. D(H 17,C 8,C 7,H 16) -0.00 0.000002 -0.00 -0.01 93. D(H 17,C 8,C 7,C 6) 179.99 0.000003 -0.00 179.98 94. D(C 9,C 8,C 7,H 16) 179.99 0.000004 -0.01 179.98 95. D(C 9,C 8,C 7,C 6) -0.02 0.000005 -0.01 -0.03 96. D(C 8,C 9,C 3,C 2) -179.95 -0.000014 0.04 -179.91 97. D(C 8,C 9,C 3,C 5) 0.03 -0.000009 0.02 0.06 98. D(H 18,C 9,C 3,C 2) 0.04 -0.000011 0.03 0.07 99. D(H 18,C 9,C 8,H 17) -0.01 0.000006 -0.01 -0.02 100. D(H 18,C 9,C 8,C 7) 180.00 0.000004 -0.01 179.99 101. D(C 3,C 9,C 8,H 17) 179.98 0.000008 -0.02 179.96 102. D(C 3,C 9,C 8,C 7) -0.01 0.000006 -0.01 -0.02 103. D(H 18,C 9,C 3,C 5) -179.98 -0.000007 0.02 -179.96 104. D(H 21,C 10,C 4,C 14) -179.99 -0.000006 0.01 -179.97 105. D(H 21,C 10,C 4,C 2) 0.02 -0.000003 0.00 0.02 106. D(C 11,C 10,C 4,C 14) -0.02 0.000001 -0.00 -0.02 107. D(C 11,C 10,C 4,C 2) 179.99 0.000004 -0.01 179.97 108. D(H 22,C 11,C 10,H 21) -0.01 -0.000003 0.01 0.00 109. D(H 22,C 11,C 10,C 4) -179.98 -0.000010 0.03 -179.95 110. D(C 12,C 11,C 10,H 21) 179.99 0.000000 -0.00 179.99 111. D(C 12,C 11,C 10,C 4) 0.03 -0.000006 0.01 0.04 112. D(H 19,C 12,C 11,H 22) -0.02 0.000008 -0.02 -0.04 113. D(H 19,C 12,C 11,C 10) 179.98 0.000004 -0.01 179.97 114. D(C 13,C 12,C 11,H 22) 179.99 0.000008 -0.02 179.96 115. D(C 13,C 12,C 11,C 10) -0.01 0.000004 -0.01 -0.02 116. D(H 20,C 13,C 12,H 19) -0.01 0.000005 -0.02 -0.03 117. D(H 20,C 13,C 12,C 11) 179.98 0.000005 -0.02 179.97 118. D(C 14,C 13,C 12,H 19) 180.00 0.000002 -0.00 179.99 119. D(C 14,C 13,C 12,C 11) -0.01 0.000002 -0.00 -0.01 120. D(C 4,C 14,C 13,H 20) -179.98 -0.000009 0.03 -179.95 121. D(C 4,C 14,C 13,C 12) 0.01 -0.000006 0.01 0.03 122. D(C 13,C 14,C 5,C 6) 0.03 -0.000005 0.02 0.04 123. D(C 13,C 14,C 5,C 3) -179.99 0.000001 0.00 -179.98 124. D(C 4,C 14,C 5,C 6) -179.96 -0.000013 0.03 -179.92 125. D(C 4,C 14,C 5,C 3) 0.03 -0.000007 0.02 0.05 126. D(C 13,C 14,C 4,C 10) -0.00 0.000005 -0.01 -0.01 127. D(C 13,C 14,C 4,C 2) 179.99 0.000001 -0.00 179.99 128. D(C 5,C 14,C 4,C 10) 179.98 0.000012 -0.02 179.96 129. D(C 5,C 14,C 13,C 12) -179.97 -0.000015 0.03 -179.94 130. D(C 5,C 14,C 4,C 2) -0.02 0.000008 -0.02 -0.04 131. D(C 5,C 14,C 13,H 20) 0.04 -0.000018 0.04 0.09 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.046082 -0.523160 -0.852924 H -0.047132 -0.503370 0.914501 C 0.012997 0.125723 0.023701 C 1.255724 0.953957 0.015270 C -1.054224 1.170632 0.011602 C 0.930983 2.338263 0.000297 C 1.932535 3.325575 -0.008527 C 3.234308 2.914082 -0.002095 C 3.551557 1.543399 0.011990 C 2.566848 0.557702 0.020484 C -2.416338 1.024843 0.012722 C -3.201380 2.176625 0.000085 C -2.634859 3.464060 -0.014375 C -1.279417 3.626076 -0.016022 C -0.478430 2.469999 -0.002628 H 1.683170 4.379296 -0.019550 H 4.032754 3.645314 -0.007983 H 4.594008 1.246523 0.016564 H 2.835773 -0.491354 0.031145 H -3.282904 4.331197 -0.024334 H -0.839110 4.615006 -0.027658 H -2.874571 0.043499 0.023921 H -4.281240 2.078866 0.001643 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.087082 -0.988630 -1.611793 1 H 1.0000 0 1.008 -0.089066 -0.951232 1.728156 2 C 6.0000 0 12.011 0.024561 0.237583 0.044789 3 C 6.0000 0 12.011 2.372975 1.802717 0.028856 4 C 6.0000 0 12.011 -1.992195 2.212174 0.021925 5 C 6.0000 0 12.011 1.759303 4.418676 0.000562 6 C 6.0000 0 12.011 3.651962 6.284426 -0.016114 7 C 6.0000 0 12.011 6.111957 5.506816 -0.003959 8 C 6.0000 0 12.011 6.711470 2.916601 0.022658 9 C 6.0000 0 12.011 4.850641 1.053904 0.038710 10 C 6.0000 0 12.011 -4.566218 1.936672 0.024040 11 C 6.0000 0 12.011 -6.049732 4.113225 0.000160 12 C 6.0000 0 12.011 -4.979162 6.546125 -0.027165 13 C 6.0000 0 12.011 -2.417748 6.852290 -0.030277 14 C 6.0000 0 12.011 -0.904102 4.667621 -0.004966 15 H 1.0000 0 1.008 3.180731 8.275670 -0.036944 16 H 1.0000 0 1.008 7.620800 6.888645 -0.015085 17 H 1.0000 0 1.008 8.681416 2.355586 0.031302 18 H 1.0000 0 1.008 5.358835 -0.928525 0.058856 19 H 1.0000 0 1.008 -6.203790 8.184776 -0.045985 20 H 1.0000 0 1.008 -1.585689 8.721098 -0.052266 21 H 1.0000 0 1.008 -5.432151 0.082201 0.045204 22 H 1.0000 0 1.008 -8.090370 3.928487 0.003105 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.767535958005 0.00000000 0.00000000 C 2 1 0 1.092198684669 35.98854674 0.00000000 C 3 2 1 1.493456286632 111.70599832 236.75273119 C 3 2 1 1.493634016843 111.72904079 123.30223358 C 4 3 2 1.421964768892 110.48199458 240.59444171 C 6 4 3 1.406403452780 121.38944260 179.93307730 C 7 6 4 1.365277494897 117.86548964 0.00000000 C 8 7 6 1.406988572721 120.57473517 0.04266133 C 4 3 2 1.369705085909 129.49913166 60.56828860 C 5 3 2 1.369894539648 129.49396414 299.42336760 C 11 5 3 1.393934206554 118.16693007 179.97421484 C 12 11 5 1.406643107340 121.97369668 0.03884428 C 13 12 11 1.365091493130 120.56656700 0.00000000 C 14 13 12 1.406511397983 117.89775298 0.00000000 H 7 6 4 1.082881141028 121.27739571 180.02339240 H 8 7 6 1.082705139987 119.97150364 180.03403468 H 9 8 7 1.083909297673 118.92895163 179.98459157 H 10 4 3 1.083029545129 121.19481732 0.07178684 H 13 12 11 1.082584075901 119.47961612 179.97212065 H 14 13 12 1.082584177580 120.81540674 179.96738480 H 11 5 3 1.083114627057 121.13785860 0.02382826 H 12 11 5 1.084276639009 119.10285143 180.05215344 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.340158892487 0.00000000 0.00000000 C 2 1 0 2.063956397853 35.98854674 0.00000000 C 3 2 1 2.822223374718 111.70599832 236.75273119 C 3 2 1 2.822559236141 111.72904079 123.30223358 C 4 3 2 2.687123985291 110.48199458 240.59444171 C 6 4 3 2.657717359556 121.38944260 179.93307730 C 7 6 4 2.580000562161 117.86548964 0.00000000 C 8 7 6 2.658823076000 120.57473517 0.04266133 C 4 3 2 2.588367496607 129.49913166 60.56828860 C 5 3 2 2.588725512288 129.49396414 299.42336760 C 11 5 3 2.634153899093 118.16693007 179.97421484 C 12 11 5 2.658170241040 121.97369668 0.03884428 C 13 12 11 2.579649069761 120.56656700 0.00000000 C 14 13 12 2.657921346426 117.89775298 0.00000000 H 7 6 4 2.046348792131 121.27739571 180.02339240 H 8 7 6 2.046016198363 119.97150364 180.03403468 H 9 8 7 2.048291726613 118.92895163 179.98459157 H 10 4 3 2.046629235239 121.19481732 0.07178684 H 13 12 11 2.045787420396 119.47961612 179.97212065 H 14 13 12 2.045787612542 120.81540674 179.96738480 H 11 5 3 2.046790016782 121.13785860 0.02382826 H 12 11 5 2.048985901135 119.10285143 180.05215344 ************************************************************ * 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 ... 6.606e-06 Time for diagonalization ... 0.034 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.057 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26757 ( 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 ... 26757 Total number of batches ... 430 Average number of points per batch ... 62 Average number of grid points per atom ... 1163 Average number of shells per batch ... 109.58 (59.88%) Average number of basis functions per batch ... 285.95 (61.76%) Average number of large shells per batch ... 81.65 (74.51%) Average number of large basis fcns per batch ... 206.05 (72.06%) Maximum spatial batch extension ... 17.12, 18.55, 22.25 au Average spatial batch extension ... 0.51, 0.53, 0.52 au Time for grid setup = 0.128 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9878 ( 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 ... 9878 Total number of batches ... 166 Average number of points per batch ... 59 Average number of grid points per atom ... 429 Average number of shells per batch ... 116.73 (63.79%) Average number of basis functions per batch ... 307.00 (66.31%) Average number of large shells per batch ... 88.18 (75.55%) Average number of large basis fcns per batch ... 222.45 (72.46%) Maximum spatial batch extension ... 12.16, 14.04, 14.03 au Average spatial batch extension ... 0.65, 0.74, 0.71 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12405 ( 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 ... 12405 Total number of batches ... 202 Average number of points per batch ... 61 Average number of grid points per atom ... 539 Average number of shells per batch ... 114.59 (62.62%) Average number of basis functions per batch ... 298.96 (64.57%) Average number of large shells per batch ... 87.63 (76.47%) Average number of large basis fcns per batch ... 221.48 (74.08%) Maximum spatial batch extension ... 12.76, 15.56, 14.80 au Average spatial batch extension ... 0.59, 0.64, 0.67 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23472 ( 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 ... 23472 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 110.84 (60.57%) Average number of basis functions per batch ... 289.37 (62.50%) Average number of large shells per batch ... 82.18 (74.15%) Average number of large basis fcns per batch ... 207.08 (71.56%) Maximum spatial batch extension ... 16.41, 19.52, 19.03 au Average spatial batch extension ... 0.56, 0.56, 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) Time for X-Grid setup = 0.420 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 ... 723 GEPOL Volume ... 1405.6319 GEPOL Surface-area ... 730.8684 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 -500.2688688127 0.000000000000 0.00185711 0.00002800 0.0047781 0.005272273 1 -500.2690237095 -0.000154896794 0.00121176 0.00002638 0.0043061 0.004733865 2 -500.2692472679 -0.000223558429 0.00220307 0.00003837 0.0034418 0.003811108 3 -500.2695153765 -0.000268108536 0.00327001 0.00005758 0.0020651 0.002304213 *** 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 -500.26967151 -0.0001561323 0.000078 0.000078 0.000112 0.000002 *** Restarting incremental Fock matrix formation *** 5 -500.26967163 -0.0000001232 0.000024 0.000143 0.000074 0.000001 6 -500.26967162 0.0000000083 0.000033 0.000123 0.000043 0.000001 7 -500.26967167 -0.0000000513 0.000007 0.000035 0.000037 0.000001 8 -500.26967169 -0.0000000103 0.000009 0.000022 0.000013 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) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102303 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102303 Total number of batches ... 1611 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Average number of shells per batch ... 96.44 (52.70%) Average number of basis functions per batch ... 247.68 (53.49%) Average number of large shells per batch ... 70.05 (72.64%) Average number of large basis fcns per batch ... 172.14 (69.50%) Maximum spatial batch extension ... 16.47, 26.28, 21.82 au Average spatial batch extension ... 0.35, 0.38, 0.35 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000287725 Integrated number of electrons ... 87.000067682 Previous integrated no of electrons ... 87.009044948 Old exchange energy = -8.218626740 Eh New exchange energy = -8.218692115 Eh Exchange energy change after final integration = -0.000065375 Eh Total energy after final integration = -500.269449334 Eh Final COS-X integration done in = 8.767 sec Total Energy : -500.26944933 Eh -13613.02379 eV Last Energy change ... 1.0729e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.760041 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010041 Total SCF time: 0 days 0 hours 1 min 1 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.269449334021 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 : 0.000199039 0.001895890 -0.000069949 2 H : 0.000195486 0.001891469 0.000028387 3 C : -0.000715620 -0.008188395 0.000102890 4 C : -0.000409576 0.004158229 -0.000052983 5 C : 0.001249709 0.004010654 -0.000035208 6 C : 0.004268207 -0.001908181 0.000025234 7 C : 0.000705435 -0.000380596 -0.000013327 8 C : -0.002259355 -0.000208067 -0.000003782 9 C : -0.000448789 0.000522082 -0.000007589 10 C : -0.000279399 -0.000422789 0.000005307 11 C : 0.000215458 -0.000583898 -0.000000636 12 C : 0.000584621 0.000406519 -0.000009216 13 C : 0.002232390 -0.000619943 -0.000001570 14 C : -0.000815007 -0.000277664 -0.000013283 15 C : -0.004539433 -0.000914695 0.000006644 16 H : 0.000831666 0.000209651 -0.000009400 17 H : -0.000559469 0.000669070 -0.000018068 18 H : -0.000057597 -0.000245188 0.000001595 19 H : -0.000703729 -0.000142237 0.000012119 20 H : 0.000636648 0.000480726 -0.000014499 21 H : -0.000776766 0.000313436 -0.000010242 22 H : 0.000670634 -0.000275491 0.000011783 23 H : 0.000000162 -0.000311111 -0.000002572 Difference to translation invariance: : 0.0002247142 0.0000794709 -0.0000683635 Norm of the cartesian gradient ... 0.0130691444 RMS gradient ... 0.0015733401 MAX gradient ... 0.0081883951 ------- TIMINGS ------- Total SCF gradient time ... 16.525 sec One electron gradient .... 0.169 sec ( 1.0%) Prescreening matrices .... 0.211 sec ( 1.3%) RI-J Coulomb gradient .... 1.615 sec ( 9.8%) COSX gradient .... 8.768 sec ( 53.1%) XC gradient .... 3.877 sec ( 23.5%) CPCM gradient .... 1.287 sec ( 7.8%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.268 sec ( 7.7%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 131 Current Energy .... -500.269449334 Eh Current gradient norm .... 0.013069144 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 .... 0.999429815 Lowest eigenvalues of augmented Hessian: -0.000213288 0.016304773 0.019792639 0.021666292 0.022814052 Length of the computed step .... 0.033783802 The final length of the internal step .... 0.033783802 Converting the step to cartesian space: Initial RMS(Int)= 0.0029517045 Transforming coordinates: Iter 0: RMS(Cart)= 0.0050562414 RMS(Int)= 0.0029522165 Iter 1: RMS(Cart)= 0.0000182162 RMS(Int)= 0.0000077598 Iter 2: RMS(Cart)= 0.0000000516 RMS(Int)= 0.0000000458 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011842215 0.0000050000 NO RMS gradient 0.0007063603 0.0001000000 NO MAX gradient 0.0027396045 0.0003000000 NO RMS step 0.0029517045 0.0020000000 NO MAX step 0.0125660284 0.0040000000 NO ........................................................ Max(Bonds) 0.0037 Max(Angles) 0.72 Max(Dihed) 0.41 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 2,H 1) 1.0922 -0.001077 0.0013 1.0935 2. B(C 2,H 0) 1.0923 -0.001076 0.0013 1.0935 3. B(C 3,C 2) 1.4935 0.000676 -0.0014 1.4920 4. B(C 4,C 2) 1.4936 0.000710 -0.0015 1.4922 5. B(C 5,C 3) 1.4220 -0.001833 0.0037 1.4256 6. B(C 6,C 5) 1.4064 -0.000752 0.0013 1.4077 7. B(C 7,C 6) 1.3653 -0.002716 0.0010 1.3663 8. B(C 8,C 7) 1.4070 0.000086 -0.0002 1.4068 9. B(C 9,C 8) 1.3933 -0.000227 -0.0003 1.3930 10. B(C 9,C 3) 1.3697 -0.001480 0.0004 1.3701 11. B(C 10,C 4) 1.3699 -0.001435 0.0003 1.3702 12. B(C 11,C 10) 1.3939 -0.000218 -0.0002 1.3937 13. B(C 12,C 11) 1.4066 0.000086 -0.0002 1.4064 14. B(C 13,C 12) 1.3651 -0.002740 0.0010 1.3661 15. B(C 14,C 4) 1.4213 -0.001801 0.0036 1.4249 16. B(C 14,C 13) 1.4065 -0.000775 0.0013 1.4078 17. B(C 14,C 5) 1.4156 0.001712 -0.0035 1.4121 18. B(H 15,C 6) 1.0829 -0.000001 0.0001 1.0829 19. B(H 16,C 7) 1.0827 0.000022 0.0000 1.0827 20. B(H 17,C 8) 1.0839 0.000007 0.0001 1.0840 21. B(H 18,C 9) 1.0830 -0.000024 0.0001 1.0831 22. B(H 19,C 12) 1.0826 0.000015 0.0000 1.0826 23. B(H 20,C 13) 1.0826 -0.000025 0.0001 1.0827 24. B(H 21,C 10) 1.0831 -0.000039 0.0001 1.0832 25. B(H 22,C 11) 1.0843 0.000035 0.0000 1.0843 26. A(H 0,C 2,C 3) 111.71 0.000238 0.09 111.81 27. A(C 3,C 2,C 4) 101.92 -0.001942 0.45 102.37 28. A(H 1,C 2,C 3) 111.71 0.000245 0.09 111.80 29. A(H 0,C 2,C 4) 111.74 0.000234 0.10 111.84 30. A(H 1,C 2,C 4) 111.73 0.000237 0.09 111.82 31. A(H 0,C 2,H 1) 108.02 0.000870 -0.72 107.30 32. A(C 2,C 3,C 9) 129.50 -0.001717 0.42 129.92 33. A(C 5,C 3,C 9) 120.02 0.000180 -0.06 119.96 34. A(C 2,C 3,C 5) 110.48 0.001537 -0.36 110.12 35. A(C 2,C 4,C 14) 110.50 0.001556 -0.37 110.13 36. A(C 2,C 4,C 10) 129.49 -0.001724 0.42 129.92 37. A(C 10,C 4,C 14) 120.01 0.000168 -0.06 119.95 38. A(C 6,C 5,C 14) 130.07 -0.000163 -0.01 130.06 39. A(C 3,C 5,C 14) 108.54 -0.000541 0.13 108.68 40. A(C 3,C 5,C 6) 121.39 0.000704 -0.12 121.27 41. A(C 5,C 6,H 15) 121.28 0.001135 -0.21 121.07 42. A(C 5,C 6,C 7) 117.87 -0.000512 0.08 117.95 43. A(C 7,C 6,H 15) 120.86 -0.000623 0.13 120.99 44. A(C 8,C 7,H 16) 119.45 0.000696 -0.15 119.31 45. A(C 6,C 7,H 16) 119.97 -0.001047 0.20 120.17 46. A(C 6,C 7,C 8) 120.57 0.000351 -0.05 120.52 47. A(C 7,C 8,H 17) 118.93 0.000366 -0.11 118.82 48. A(C 7,C 8,C 9) 122.00 -0.000150 0.09 122.09 49. A(C 9,C 8,H 17) 119.07 -0.000216 0.02 119.10 50. A(C 3,C 9,C 8) 118.15 -0.000574 0.06 118.22 51. A(C 8,C 9,H 18) 120.65 0.001050 -0.19 120.46 52. A(C 3,C 9,H 18) 121.19 -0.000476 0.13 121.32 53. A(C 11,C 10,H 21) 120.70 0.001015 -0.18 120.51 54. A(C 4,C 10,H 21) 121.14 -0.000415 0.12 121.25 55. A(C 4,C 10,C 11) 118.17 -0.000601 0.07 118.23 56. A(C 12,C 11,H 22) 118.92 0.000356 -0.11 118.81 57. A(C 10,C 11,H 22) 119.10 -0.000230 0.03 119.13 58. A(C 10,C 11,C 12) 121.97 -0.000126 0.08 122.06 59. A(C 11,C 12,C 13) 120.57 0.000349 -0.05 120.51 60. A(C 13,C 12,H 19) 119.95 -0.001005 0.19 120.15 61. A(C 11,C 12,H 19) 119.48 0.000656 -0.14 119.34 62. A(C 12,C 13,C 14) 117.90 -0.000506 0.08 117.98 63. A(C 14,C 13,H 20) 121.29 0.001104 -0.21 121.08 64. A(C 12,C 13,H 20) 120.82 -0.000599 0.12 120.94 65. A(C 5,C 14,C 13) 130.06 -0.000105 -0.02 130.03 66. A(C 4,C 14,C 13) 121.39 0.000715 -0.12 121.26 67. A(C 4,C 14,C 5) 108.56 -0.000610 0.14 108.70 68. D(C 9,C 3,C 2,H 0) -60.56 -0.000734 0.41 -60.15 69. D(C 9,C 3,C 2,H 1) 60.57 0.000727 -0.39 60.18 70. D(C 9,C 3,C 2,C 4) 179.99 -0.000000 0.01 180.00 71. D(C 5,C 3,C 2,C 4) 0.02 -0.000000 0.01 0.03 72. D(C 5,C 3,C 2,H 1) -119.41 0.000727 -0.39 -119.79 73. D(C 5,C 3,C 2,H 0) 119.46 -0.000734 0.41 119.88 74. D(C 10,C 4,C 2,H 0) 60.59 0.000729 -0.40 60.19 75. D(C 14,C 4,C 2,H 0) -119.41 0.000732 -0.41 -119.82 76. D(C 14,C 4,C 2,H 1) 119.42 -0.000722 0.39 119.81 77. D(C 14,C 4,C 2,C 3) 0.01 -0.000000 -0.01 0.01 78. D(C 10,C 4,C 2,C 3) -179.99 -0.000003 0.00 -179.98 79. D(C 10,C 4,C 2,H 1) -60.58 -0.000725 0.40 -60.18 80. D(C 14,C 5,C 3,C 2) -0.04 0.000001 -0.01 -0.05 81. D(C 6,C 5,C 3,C 9) -0.04 0.000003 -0.01 -0.05 82. D(C 6,C 5,C 3,C 2) 179.93 0.000003 -0.01 179.92 83. D(C 14,C 5,C 3,C 9) 179.98 0.000002 -0.01 179.97 84. D(H 15,C 6,C 5,C 14) -0.01 0.000002 -0.00 -0.01 85. D(H 15,C 6,C 5,C 3) -179.98 -0.000000 0.00 -179.97 86. D(C 7,C 6,C 5,C 14) 179.96 -0.000001 0.00 179.96 87. D(C 7,C 6,C 5,C 3) -0.01 -0.000003 0.01 -0.00 88. D(H 16,C 7,C 6,H 15) 0.00 -0.000002 0.01 0.01 89. D(H 16,C 7,C 6,C 5) -179.97 0.000000 0.00 -179.96 90. D(C 8,C 7,C 6,H 15) -179.99 -0.000001 0.01 -179.98 91. D(C 8,C 7,C 6,C 5) 0.04 0.000000 0.00 0.04 92. D(H 17,C 8,C 7,H 16) -0.01 0.000001 -0.00 -0.01 93. D(H 17,C 8,C 7,C 6) 179.98 0.000001 -0.00 179.98 94. D(C 9,C 8,C 7,H 16) 179.98 0.000001 -0.00 179.98 95. D(C 9,C 8,C 7,C 6) -0.03 0.000001 -0.00 -0.03 96. D(C 8,C 9,C 3,C 2) -179.91 -0.000003 0.01 -179.90 97. D(C 8,C 9,C 3,C 5) 0.06 -0.000002 0.01 0.07 98. D(H 18,C 9,C 3,C 2) 0.07 -0.000004 0.01 0.09 99. D(H 18,C 9,C 8,H 17) -0.02 0.000002 -0.01 -0.03 100. D(H 18,C 9,C 8,C 7) 179.99 0.000002 -0.00 179.99 101. D(C 3,C 9,C 8,H 17) 179.96 0.000000 -0.00 179.96 102. D(C 3,C 9,C 8,C 7) -0.02 0.000000 -0.00 -0.03 103. D(H 18,C 9,C 3,C 5) -179.96 -0.000004 0.01 -179.95 104. D(H 21,C 10,C 4,C 14) -179.97 0.000001 -0.00 -179.97 105. D(H 21,C 10,C 4,C 2) 0.02 0.000004 -0.01 0.01 106. D(C 11,C 10,C 4,C 14) -0.02 -0.000001 0.00 -0.02 107. D(C 11,C 10,C 4,C 2) 179.97 0.000002 -0.01 179.97 108. D(H 22,C 11,C 10,H 21) 0.00 -0.000002 0.01 0.01 109. D(H 22,C 11,C 10,C 4) -179.95 -0.000000 0.00 -179.94 110. D(C 12,C 11,C 10,H 21) 179.99 -0.000003 0.01 180.00 111. D(C 12,C 11,C 10,C 4) 0.04 -0.000001 0.00 0.04 112. D(H 19,C 12,C 11,H 22) -0.04 0.000001 -0.01 -0.05 113. D(H 19,C 12,C 11,C 10) 179.97 0.000002 -0.01 179.97 114. D(C 13,C 12,C 11,H 22) 179.96 0.000001 -0.00 179.96 115. D(C 13,C 12,C 11,C 10) -0.02 0.000001 -0.00 -0.03 116. D(H 20,C 13,C 12,H 19) -0.03 0.000001 -0.00 -0.03 117. D(H 20,C 13,C 12,C 11) 179.97 0.000001 -0.01 179.96 118. D(C 14,C 13,C 12,H 19) 179.99 -0.000001 0.00 180.00 119. D(C 14,C 13,C 12,C 11) -0.01 -0.000001 0.00 -0.01 120. D(C 4,C 14,C 13,H 20) -179.95 -0.000002 0.01 -179.94 121. D(C 4,C 14,C 13,C 12) 0.03 -0.000001 0.00 0.03 122. D(C 13,C 14,C 5,C 6) 0.04 -0.000001 0.01 0.05 123. D(C 13,C 14,C 5,C 3) -179.98 0.000001 0.00 -179.98 124. D(C 4,C 14,C 5,C 6) -179.92 -0.000004 0.01 -179.91 125. D(C 4,C 14,C 5,C 3) 0.05 -0.000002 0.01 0.05 126. D(C 13,C 14,C 4,C 10) -0.01 0.000002 -0.00 -0.02 127. D(C 13,C 14,C 4,C 2) 179.99 -0.000001 0.00 180.00 128. D(C 5,C 14,C 4,C 10) 179.96 0.000004 -0.01 179.95 129. D(C 5,C 14,C 13,C 12) -179.94 -0.000003 0.01 -179.93 130. D(C 5,C 14,C 4,C 2) -0.04 0.000001 -0.00 -0.04 131. D(C 5,C 14,C 13,H 20) 0.09 -0.000005 0.01 0.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.046571 -0.528136 -0.849719 H -0.047559 -0.508083 0.911716 C 0.013089 0.127142 0.023719 C 1.257906 0.949698 0.015229 C -1.057203 1.166837 0.011571 C 0.929079 2.336813 0.000265 C 1.931313 3.325302 -0.008381 C 3.234752 2.915689 -0.001952 C 3.552987 1.545455 0.011936 C 2.570691 0.557734 0.020317 C -2.420116 1.025623 0.012744 C -3.202476 2.178927 0.000144 C -2.635023 3.465698 -0.014440 C -1.278271 3.625511 -0.016156 C -0.476834 2.468114 -0.002724 H 1.677781 4.378082 -0.019336 H 4.034536 3.645473 -0.007658 H 4.596288 1.251361 0.016463 H 2.845521 -0.489860 0.030755 H -3.284492 4.331789 -0.024443 H -0.834119 4.612808 -0.027963 H -2.883690 0.046687 0.023931 H -4.282621 2.084086 0.001810 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.088006 -0.998032 -1.605737 1 H 1.0000 0 1.008 -0.089873 -0.960138 1.722894 2 C 6.0000 0 12.011 0.024735 0.240263 0.044822 3 C 6.0000 0 12.011 2.377098 1.794669 0.028780 4 C 6.0000 0 12.011 -1.997823 2.205002 0.021867 5 C 6.0000 0 12.011 1.755704 4.415936 0.000501 6 C 6.0000 0 12.011 3.649653 6.283910 -0.015837 7 C 6.0000 0 12.011 6.112795 5.509853 -0.003690 8 C 6.0000 0 12.011 6.714172 2.920487 0.022557 9 C 6.0000 0 12.011 4.857902 1.053965 0.038393 10 C 6.0000 0 12.011 -4.573356 1.938147 0.024083 11 C 6.0000 0 12.011 -6.051803 4.117576 0.000272 12 C 6.0000 0 12.011 -4.979471 6.549220 -0.027288 13 C 6.0000 0 12.011 -2.415581 6.851224 -0.030530 14 C 6.0000 0 12.011 -0.901086 4.664060 -0.005148 15 H 1.0000 0 1.008 3.170548 8.273376 -0.036539 16 H 1.0000 0 1.008 7.624169 6.888946 -0.014471 17 H 1.0000 0 1.008 8.685725 2.364729 0.031111 18 H 1.0000 0 1.008 5.377255 -0.925702 0.058119 19 H 1.0000 0 1.008 -6.206790 8.185896 -0.046191 20 H 1.0000 0 1.008 -1.576256 8.716944 -0.052842 21 H 1.0000 0 1.008 -5.449384 0.088225 0.045223 22 H 1.0000 0 1.008 -8.092981 3.938353 0.003420 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.761549796019 0.00000000 0.00000000 C 2 1 0 1.093493571700 36.34730966 0.00000000 C 3 2 1 1.492059088613 111.78617840 237.08539618 C 3 2 1 1.492192341222 111.81342119 122.97512594 C 4 3 2 1.425636047900 110.12199625 240.20324961 C 6 4 3 1.407714286581 121.26988073 179.91962461 C 7 6 4 1.366300585257 117.94719054 0.00000000 C 8 7 6 1.406771990308 120.52175075 0.04362358 C 4 3 2 1.370060552888 129.91691527 60.17418796 C 5 3 2 1.370209817982 129.91324912 299.82375998 C 11 5 3 1.393684538741 118.23439231 179.96516356 C 12 11 5 1.406411701003 122.05436046 0.04283197 C 13 12 11 1.366133100425 120.51402815 359.97247548 C 14 13 12 1.407852405927 117.98037469 0.00000000 H 7 6 4 1.082933283196 121.06594412 180.02526136 H 8 7 6 1.082715254186 120.17220335 180.03540892 H 9 8 7 1.083968977227 118.81846805 179.98244451 H 10 4 3 1.083094980281 121.32474373 0.08606778 H 13 12 11 1.082600959105 119.34048833 179.96580139 H 14 13 12 1.082665799153 120.93822857 179.96187228 H 11 5 3 1.083209853965 121.25395846 0.00000000 H 12 11 5 1.084302316311 119.13138347 180.05563864 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.328846685741 0.00000000 0.00000000 C 2 1 0 2.066403379716 36.34730966 0.00000000 C 3 2 1 2.819583053106 111.78617840 237.08539618 C 3 2 1 2.819834864044 111.81342119 122.97512594 C 4 3 2 2.694061697176 110.12199625 240.20324961 C 6 4 3 2.660194476447 121.26988073 179.91962461 C 7 6 4 2.581933922752 117.94719054 0.00000000 C 8 7 6 2.658413794553 120.52175075 0.04362358 C 4 3 2 2.589039231848 129.91691527 60.17418796 C 5 3 2 2.589321301995 129.91324912 299.82375998 C 11 5 3 2.633682095302 118.23439231 179.96516356 C 12 11 5 2.657732946437 122.05436046 0.04283197 C 13 12 11 2.581617422287 120.51402815 359.97247548 C 14 13 12 2.660455484184 117.98037469 0.00000000 H 7 6 4 2.046447326549 121.06594412 180.02526136 H 8 7 6 2.046035311430 120.17220335 180.03540892 H 9 8 7 2.048404504626 118.81846805 179.98244451 H 10 4 3 2.046752889756 121.32474373 0.08606778 H 13 12 11 2.045819325029 119.34048833 179.96580139 H 14 13 12 2.045941854962 120.93822857 179.96187228 H 11 5 3 2.046969969559 121.25395846 0.00000000 H 12 11 5 2.049034424204 119.13138347 180.05563864 ************************************************************ * 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 ... 6.619e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.021 sec Total time needed ... 0.059 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26753 ( 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 ... 26753 Total number of batches ... 429 Average number of points per batch ... 62 Average number of grid points per atom ... 1163 Average number of shells per batch ... 109.53 (59.85%) Average number of basis functions per batch ... 285.67 (61.70%) Average number of large shells per batch ... 81.85 (74.73%) Average number of large basis fcns per batch ... 206.91 (72.43%) Maximum spatial batch extension ... 17.12, 18.84, 14.00 au Average spatial batch extension ... 0.52, 0.54, 0.51 au Time for grid setup = 0.126 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9876 ( 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 ... 9876 Total number of batches ... 166 Average number of points per batch ... 59 Average number of grid points per atom ... 429 Average number of shells per batch ... 115.55 (63.14%) Average number of basis functions per batch ... 303.27 (65.50%) Average number of large shells per batch ... 87.59 (75.81%) Average number of large basis fcns per batch ... 220.86 (72.83%) Maximum spatial batch extension ... 12.16, 14.03, 14.03 au Average spatial batch extension ... 0.63, 0.67, 0.67 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12404 ( 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 ... 12404 Total number of batches ... 203 Average number of points per batch ... 61 Average number of grid points per atom ... 539 Average number of shells per batch ... 114.11 (62.36%) Average number of basis functions per batch ... 298.04 (64.37%) Average number of large shells per batch ... 87.04 (76.27%) Average number of large basis fcns per batch ... 219.48 (73.64%) Maximum spatial batch extension ... 12.77, 15.54, 14.80 au Average spatial batch extension ... 0.53, 0.61, 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 ... 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23473 ( 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 ... 23473 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 110.65 (60.47%) Average number of basis functions per batch ... 288.73 (62.36%) Average number of large shells per batch ... 81.96 (74.07%) Average number of large basis fcns per batch ... 206.37 (71.47%) Maximum spatial batch extension ... 16.41, 18.63, 14.07 au Average spatial batch extension ... 0.55, 0.55, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.406 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 ... 723 GEPOL Volume ... 1405.4814 GEPOL Surface-area ... 731.0688 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 -500.2697574238 0.000000000000 0.00064020 0.00000857 0.0010250 0.001372363 1 -500.2697676937 -0.000010269939 0.00116734 0.00001555 0.0009226 0.001234491 2 -500.2697830192 -0.000015325504 0.00186812 0.00002501 0.0007378 0.000991630 3 -500.2698011359 -0.000018116616 0.00280321 0.00003767 0.0004433 0.000597527 *** 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 -500.26981157 -0.0000104369 0.000020 0.000020 0.000020 0.000000 *** Restarting incremental Fock matrix formation *** 5 -500.26981156 0.0000000147 0.000010 0.000138 0.000017 0.000000 6 -500.26981157 -0.0000000102 0.000013 0.000032 0.000010 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) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102308 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102308 Total number of batches ... 1609 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Average number of shells per batch ... 97.03 (53.02%) Average number of basis functions per batch ... 249.26 (53.84%) Average number of large shells per batch ... 70.53 (72.68%) Average number of large basis fcns per batch ... 173.31 (69.53%) Maximum spatial batch extension ... 16.46, 26.69, 21.82 au Average spatial batch extension ... 0.34, 0.38, 0.36 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000293841 Integrated number of electrons ... 87.000081307 Previous integrated no of electrons ... 87.008971455 Old exchange energy = -8.218025047 Eh New exchange energy = -8.218089499 Eh Exchange energy change after final integration = -0.000064452 Eh Total energy after final integration = -500.269582178 Eh Final COS-X integration done in = 8.875 sec Total Energy : -500.26958218 Eh -13613.02740 eV Last Energy change ... 1.5945e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.760113 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010113 Total SCF time: 0 days 0 hours 0 min 54 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.269582178453 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 : 0.000124888 0.001065193 -0.000184536 2 H : 0.000120201 0.001064812 0.000161465 3 C : -0.000339624 -0.003930571 0.000061088 4 C : 0.000633001 0.000772891 -0.000016152 5 C : -0.000419457 0.000903325 -0.000009089 6 C : 0.000303202 -0.000272234 -0.000002225 7 C : 0.000763946 0.000154377 -0.000007792 8 C : -0.001243072 -0.000159239 -0.000004995 9 C : -0.000567970 0.000111719 -0.000004763 10 C : 0.000284247 0.000071973 0.000004174 11 C : -0.000216502 0.000036693 -0.000003676 12 C : 0.000595826 -0.000014351 -0.000001578 13 C : 0.001208304 -0.000402878 -0.000004972 14 C : -0.000761878 0.000259458 -0.000012947 15 C : -0.000337543 -0.000144214 -0.000004630 16 H : 0.000502849 0.000152695 -0.000011956 17 H : -0.000264753 0.000404335 -0.000013139 18 H : 0.000025873 -0.000089929 0.000002024 19 H : -0.000377376 -0.000091930 0.000006954 20 H : 0.000311781 0.000286659 -0.000014142 21 H : -0.000463918 0.000209307 -0.000013392 22 H : 0.000377493 -0.000183237 0.000008143 23 H : -0.000031820 -0.000134296 -0.000003100 Difference to translation invariance: : 0.0002276976 0.0000705540 -0.0000692357 Norm of the cartesian gradient ... 0.0051763785 RMS gradient ... 0.0006231627 MAX gradient ... 0.0039305711 ------- TIMINGS ------- Total SCF gradient time ... 16.567 sec One electron gradient .... 0.168 sec ( 1.0%) Prescreening matrices .... 0.210 sec ( 1.3%) RI-J Coulomb gradient .... 1.608 sec ( 9.7%) COSX gradient .... 8.826 sec ( 53.3%) XC gradient .... 3.821 sec ( 23.1%) CPCM gradient .... 1.283 sec ( 7.7%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.265 sec ( 7.6%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 131 Current Energy .... -500.269582178 Eh Current gradient norm .... 0.005176378 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 .... 0.999717457 Lowest eigenvalues of augmented Hessian: -0.000063476 0.016304127 0.019792610 0.021666382 0.022814062 Length of the computed step .... 0.023776556 The final length of the internal step .... 0.023776556 Converting the step to cartesian space: Initial RMS(Int)= 0.0020773673 Transforming coordinates: Iter 0: RMS(Cart)= 0.0030559140 RMS(Int)= 0.5489531018 Iter 1: RMS(Cart)= 0.0000073626 RMS(Int)= 0.0000043017 Iter 2: RMS(Cart)= 0.0000000231 RMS(Int)= 0.0000000226 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001328444 0.0000050000 NO RMS gradient 0.0003152433 0.0001000000 NO MAX gradient 0.0014809241 0.0003000000 NO RMS step 0.0020773673 0.0020000000 NO MAX step 0.0103500457 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.59 Max(Dihed) 0.33 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 2,H 1) 1.0935 -0.000494 0.0010 1.0945 2. B(C 2,H 0) 1.0935 -0.000493 0.0010 1.0946 3. B(C 3,C 2) 1.4921 0.000541 -0.0014 1.4906 4. B(C 4,C 2) 1.4922 0.000558 -0.0015 1.4907 5. B(C 5,C 3) 1.4256 0.000090 0.0010 1.4267 6. B(C 6,C 5) 1.4077 0.000103 0.0002 1.4079 7. B(C 7,C 6) 1.3663 -0.001472 0.0014 1.3677 8. B(C 8,C 7) 1.4068 0.000089 -0.0001 1.4066 9. B(C 9,C 8) 1.3930 -0.000360 0.0003 1.3933 10. B(C 9,C 3) 1.3701 -0.000678 0.0005 1.3705 11. B(C 10,C 4) 1.3702 -0.000665 0.0004 1.3706 12. B(C 11,C 10) 1.3937 -0.000339 0.0003 1.3940 13. B(C 12,C 11) 1.4064 0.000077 -0.0001 1.4063 14. B(C 13,C 12) 1.3661 -0.001481 0.0015 1.3676 15. B(C 14,C 4) 1.4249 0.000082 0.0010 1.4259 16. B(C 14,C 13) 1.4079 0.000093 0.0002 1.4081 17. B(C 14,C 5) 1.4120 -0.000088 -0.0007 1.4113 18. B(H 15,C 6) 1.0829 0.000018 -0.0000 1.0829 19. B(H 16,C 7) 1.0827 0.000060 -0.0001 1.0826 20. B(H 17,C 8) 1.0840 0.000044 -0.0001 1.0839 21. B(H 18,C 9) 1.0831 0.000005 0.0000 1.0831 22. B(H 19,C 12) 1.0826 0.000054 -0.0001 1.0825 23. B(H 20,C 13) 1.0827 0.000006 0.0000 1.0827 24. B(H 21,C 10) 1.0832 -0.000000 0.0000 1.0832 25. B(H 22,C 11) 1.0843 0.000050 -0.0001 1.0842 26. A(H 0,C 2,C 3) 111.80 0.000001 0.10 111.90 27. A(C 3,C 2,C 4) 102.37 -0.000665 0.27 102.64 28. A(H 1,C 2,C 3) 111.79 0.000007 0.09 111.88 29. A(H 0,C 2,C 4) 111.83 0.000001 0.10 111.93 30. A(H 1,C 2,C 4) 111.81 0.000002 0.10 111.91 31. A(H 0,C 2,H 1) 107.31 0.000598 -0.59 106.71 32. A(C 2,C 3,C 9) 129.92 -0.000435 0.21 130.13 33. A(C 5,C 3,C 9) 119.96 0.000057 -0.03 119.93 34. A(C 2,C 3,C 5) 110.12 0.000378 -0.18 109.94 35. A(C 2,C 4,C 14) 110.14 0.000398 -0.18 109.95 36. A(C 2,C 4,C 10) 129.91 -0.000454 0.22 130.13 37. A(C 10,C 4,C 14) 119.95 0.000055 -0.03 119.92 38. A(C 6,C 5,C 14) 130.06 -0.000065 0.01 130.07 39. A(C 3,C 5,C 14) 108.67 -0.000038 0.04 108.71 40. A(C 3,C 5,C 6) 121.27 0.000103 -0.05 121.22 41. A(C 5,C 6,H 15) 121.07 0.000698 -0.19 120.87 42. A(C 5,C 6,C 7) 117.95 -0.000319 0.07 118.02 43. A(C 7,C 6,H 15) 120.99 -0.000379 0.12 121.10 44. A(C 8,C 7,H 16) 119.31 0.000303 -0.11 119.20 45. A(C 6,C 7,H 16) 120.17 -0.000634 0.17 120.35 46. A(C 6,C 7,C 8) 120.52 0.000331 -0.07 120.45 47. A(C 7,C 8,H 17) 118.82 0.000051 -0.05 118.77 48. A(C 7,C 8,C 9) 122.08 0.000127 0.02 122.10 49. A(C 9,C 8,H 17) 119.10 -0.000178 0.03 119.13 50. A(C 3,C 9,C 8) 118.22 -0.000298 0.06 118.27 51. A(C 8,C 9,H 18) 120.46 0.000575 -0.16 120.30 52. A(C 3,C 9,H 18) 121.32 -0.000277 0.10 121.43 53. A(C 11,C 10,H 21) 120.51 0.000557 -0.15 120.36 54. A(C 4,C 10,H 21) 121.25 -0.000249 0.09 121.35 55. A(C 4,C 10,C 11) 118.23 -0.000308 0.06 118.29 56. A(C 12,C 11,H 22) 118.81 0.000043 -0.05 118.77 57. A(C 10,C 11,H 22) 119.13 -0.000176 0.03 119.16 58. A(C 10,C 11,C 12) 122.05 0.000133 0.01 122.07 59. A(C 11,C 12,C 13) 120.51 0.000323 -0.07 120.45 60. A(C 13,C 12,H 19) 120.15 -0.000607 0.17 120.31 61. A(C 11,C 12,H 19) 119.34 0.000284 -0.10 119.24 62. A(C 12,C 13,C 14) 117.98 -0.000307 0.07 118.05 63. A(C 14,C 13,H 20) 121.08 0.000670 -0.19 120.90 64. A(C 12,C 13,H 20) 120.94 -0.000363 0.11 121.05 65. A(C 5,C 14,C 13) 130.04 -0.000031 -0.00 130.03 66. A(C 4,C 14,C 13) 121.27 0.000104 -0.05 121.22 67. A(C 4,C 14,C 5) 108.70 -0.000074 0.05 108.75 68. D(C 9,C 3,C 2,H 0) -60.15 -0.000389 0.33 -59.82 69. D(C 9,C 3,C 2,H 1) 60.17 0.000383 -0.30 59.87 70. D(C 9,C 3,C 2,C 4) 180.00 -0.000001 0.01 180.01 71. D(C 5,C 3,C 2,C 4) 0.03 -0.000000 0.01 0.04 72. D(C 5,C 3,C 2,H 1) -119.80 0.000384 -0.30 -120.10 73. D(C 5,C 3,C 2,H 0) 119.88 -0.000388 0.33 120.21 74. D(C 10,C 4,C 2,H 0) 60.19 0.000389 -0.32 59.87 75. D(C 14,C 4,C 2,H 0) -119.82 0.000389 -0.33 -120.15 76. D(C 14,C 4,C 2,H 1) 119.81 -0.000381 0.30 120.11 77. D(C 14,C 4,C 2,C 3) 0.01 0.000000 -0.01 -0.00 78. D(C 10,C 4,C 2,C 3) -179.98 -0.000000 -0.00 -179.99 79. D(C 10,C 4,C 2,H 1) -60.18 -0.000382 0.30 -59.87 80. D(C 14,C 5,C 3,C 2) -0.05 -0.000000 -0.01 -0.06 81. D(C 6,C 5,C 3,C 9) -0.05 0.000001 -0.01 -0.06 82. D(C 6,C 5,C 3,C 2) 179.92 -0.000000 -0.01 179.91 83. D(C 14,C 5,C 3,C 9) 179.97 0.000001 -0.01 179.97 84. D(H 15,C 6,C 5,C 14) -0.01 -0.000000 0.00 -0.01 85. D(H 15,C 6,C 5,C 3) -179.97 -0.000000 0.00 -179.97 86. D(C 7,C 6,C 5,C 14) 179.96 -0.000001 0.01 179.97 87. D(C 7,C 6,C 5,C 3) -0.00 -0.000001 0.00 0.00 88. D(H 16,C 7,C 6,H 15) 0.01 -0.000000 0.00 0.01 89. D(H 16,C 7,C 6,C 5) -179.96 0.000000 0.00 -179.96 90. D(C 8,C 7,C 6,H 15) -179.98 0.000000 0.00 -179.98 91. D(C 8,C 7,C 6,C 5) 0.04 0.000000 0.00 0.04 92. D(H 17,C 8,C 7,H 16) -0.01 0.000001 -0.00 -0.01 93. D(H 17,C 8,C 7,C 6) 179.98 0.000001 -0.00 179.98 94. D(C 9,C 8,C 7,H 16) 179.98 0.000000 -0.00 179.97 95. D(C 9,C 8,C 7,C 6) -0.03 0.000000 -0.00 -0.03 96. D(C 8,C 9,C 3,C 2) -179.90 0.000000 0.00 -179.90 97. D(C 8,C 9,C 3,C 5) 0.07 -0.000000 0.00 0.07 98. D(H 18,C 9,C 3,C 2) 0.09 -0.000000 0.01 0.09 99. D(H 18,C 9,C 8,H 17) -0.03 0.000000 -0.00 -0.03 100. D(H 18,C 9,C 8,C 7) 179.99 0.000001 -0.00 179.98 101. D(C 3,C 9,C 8,H 17) 179.96 -0.000001 0.00 179.96 102. D(C 3,C 9,C 8,C 7) -0.03 -0.000000 -0.00 -0.03 103. D(H 18,C 9,C 3,C 5) -179.95 -0.000001 0.01 -179.94 104. D(H 21,C 10,C 4,C 14) -179.97 0.000001 -0.00 -179.98 105. D(H 21,C 10,C 4,C 2) 0.01 0.000002 -0.01 0.00 106. D(C 11,C 10,C 4,C 14) -0.02 -0.000001 0.00 -0.02 107. D(C 11,C 10,C 4,C 2) 179.97 0.000000 -0.00 179.96 108. D(H 22,C 11,C 10,H 21) 0.01 -0.000002 0.00 0.01 109. D(H 22,C 11,C 10,C 4) -179.94 0.000000 0.00 -179.94 110. D(C 12,C 11,C 10,H 21) 180.00 -0.000001 0.00 180.00 111. D(C 12,C 11,C 10,C 4) 0.04 0.000001 -0.00 0.04 112. D(H 19,C 12,C 11,H 22) -0.05 0.000000 -0.00 -0.05 113. D(H 19,C 12,C 11,C 10) 179.97 -0.000000 -0.00 179.96 114. D(C 13,C 12,C 11,H 22) 179.96 -0.000000 -0.00 179.96 115. D(C 13,C 12,C 11,C 10) -0.03 -0.000001 0.00 -0.03 116. D(H 20,C 13,C 12,H 19) -0.03 0.000000 -0.00 -0.03 117. D(H 20,C 13,C 12,C 11) 179.96 0.000001 -0.01 179.96 118. D(C 14,C 13,C 12,H 19) 180.00 -0.000000 0.00 180.00 119. D(C 14,C 13,C 12,C 11) -0.01 0.000000 -0.00 -0.01 120. D(C 4,C 14,C 13,H 20) -179.94 -0.000000 0.00 -179.94 121. D(C 4,C 14,C 13,C 12) 0.03 0.000000 0.00 0.03 122. D(C 13,C 14,C 5,C 6) 0.05 0.000000 0.00 0.05 123. D(C 13,C 14,C 5,C 3) -179.98 0.000000 0.00 -179.98 124. D(C 4,C 14,C 5,C 6) -179.91 0.000000 -0.00 -179.91 125. D(C 4,C 14,C 5,C 3) 0.05 0.000000 0.00 0.05 126. D(C 13,C 14,C 4,C 10) -0.02 0.000000 0.00 -0.02 127. D(C 13,C 14,C 4,C 2) 180.00 -0.000000 0.00 180.00 128. D(C 5,C 14,C 4,C 10) 179.95 0.000000 0.00 179.95 129. D(C 5,C 14,C 13,C 12) -179.93 -0.000000 -0.00 -179.93 130. D(C 5,C 14,C 4,C 2) -0.04 -0.000000 0.01 -0.03 131. D(C 5,C 14,C 13,H 20) 0.10 -0.000000 0.00 0.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.046846 -0.531041 -0.846892 H -0.047790 -0.510704 0.909481 C 0.013286 0.129512 0.023828 C 1.258810 0.948395 0.015274 C -1.058390 1.165673 0.011588 C 0.928666 2.336257 0.000349 C 1.931103 3.324830 -0.008268 C 3.236429 2.916407 -0.001937 C 3.554720 1.546340 0.011822 C 2.572562 0.558076 0.020209 C -2.421934 1.026314 0.012669 C -3.204057 2.180108 0.000043 C -2.636525 3.466689 -0.014470 C -1.278127 3.624970 -0.016112 C -0.476538 2.467409 -0.002660 H 1.674099 4.376757 -0.019157 H 4.037437 3.644679 -0.007606 H 4.598230 1.253222 0.016208 H 2.850681 -0.488656 0.030504 H -3.287355 4.331631 -0.024502 H -0.830806 4.610850 -0.027935 H -2.888470 0.048759 0.023736 H -4.284214 2.086273 0.001657 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.088526 -1.003522 -1.600394 1 H 1.0000 0 1.008 -0.090310 -0.965091 1.718670 2 C 6.0000 0 12.011 0.025106 0.244741 0.045028 3 C 6.0000 0 12.011 2.378806 1.792208 0.028864 4 C 6.0000 0 12.011 -2.000067 2.202803 0.021899 5 C 6.0000 0 12.011 1.754924 4.414886 0.000660 6 C 6.0000 0 12.011 3.649255 6.283018 -0.015624 7 C 6.0000 0 12.011 6.115965 5.511210 -0.003660 8 C 6.0000 0 12.011 6.717447 2.922159 0.022340 9 C 6.0000 0 12.011 4.861437 1.054611 0.038189 10 C 6.0000 0 12.011 -4.576793 1.939452 0.023941 11 C 6.0000 0 12.011 -6.054791 4.119808 0.000081 12 C 6.0000 0 12.011 -4.982311 6.551093 -0.027344 13 C 6.0000 0 12.011 -2.415310 6.850201 -0.030446 14 C 6.0000 0 12.011 -0.900526 4.662727 -0.005026 15 H 1.0000 0 1.008 3.163589 8.270871 -0.036202 16 H 1.0000 0 1.008 7.629650 6.887445 -0.014374 17 H 1.0000 0 1.008 8.689394 2.368247 0.030629 18 H 1.0000 0 1.008 5.387006 -0.923425 0.057644 19 H 1.0000 0 1.008 -6.212200 8.185596 -0.046303 20 H 1.0000 0 1.008 -1.569995 8.713243 -0.052789 21 H 1.0000 0 1.008 -5.458417 0.092141 0.044854 22 H 1.0000 0 1.008 -8.095992 3.942484 0.003132 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.756491106527 0.00000000 0.00000000 C 2 1 0 1.094526475929 36.64306083 0.00000000 C 3 2 1 1.490629060157 111.87605164 237.30947446 C 3 2 1 1.490727957598 111.90648080 122.75328239 C 4 3 2 1.426666465453 109.94472818 239.90123236 C 6 4 3 1.407917109032 121.22198727 179.91448697 C 7 6 4 1.367745464341 118.02184219 0.00000000 C 8 7 6 1.406620340169 120.45419977 0.04417008 C 4 3 2 1.370517177728 130.12715564 59.87263785 C 5 3 2 1.370647748644 130.12754175 300.12835602 C 11 5 3 1.393957452063 118.29484821 179.96038611 C 12 11 5 1.406269078014 122.06769809 0.04194914 C 13 12 11 1.367589995979 120.44822385 359.97415897 C 14 13 12 1.408074461828 118.05354324 0.00000000 H 7 6 4 1.082921268935 120.87342884 180.02673797 H 8 7 6 1.082601252865 120.34625436 180.03544783 H 9 8 7 1.083905080435 118.76946766 179.97868339 H 10 4 3 1.083098948141 121.42713334 0.09168967 H 13 12 11 1.082498758877 119.24033308 179.96439452 H 14 13 12 1.082679291111 121.05008588 179.95654141 H 11 5 3 1.083231839303 121.34697138 0.00000000 H 12 11 5 1.084226343745 119.16500646 180.05665736 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.319287148004 0.00000000 0.00000000 C 2 1 0 2.068355285833 36.64306083 0.00000000 C 3 2 1 2.816880690961 111.87605164 237.30947446 C 3 2 1 2.817067580040 111.90648080 122.75328239 C 4 3 2 2.696008904156 109.94472818 239.90123236 C 6 4 3 2.660577755333 121.22198727 179.91448697 C 7 6 4 2.584664348518 118.02184219 0.00000000 C 8 7 6 2.658127217322 120.45419977 0.04417008 C 4 3 2 2.589902127742 130.12715564 59.87263785 C 5 3 2 2.590148871012 130.12754175 300.12835602 C 11 5 3 2.634197826738 118.29484821 179.96038611 C 12 11 5 2.657463428048 122.06769809 0.04194914 C 13 12 11 2.584370555891 120.44822385 359.97415897 C 14 13 12 2.660875109023 118.05354324 0.00000000 H 7 6 4 2.046424622886 120.87342884 180.02673797 H 8 7 6 2.045819880155 120.34625436 180.03544783 H 9 8 7 2.048283757189 118.76946766 179.97868339 H 10 4 3 2.046760387924 121.42713334 0.09168967 H 13 12 11 2.045626194588 119.24033308 179.96439452 H 14 13 12 2.045967351068 121.05008588 179.95654141 H 11 5 3 2.047011515826 121.34697138 0.00000000 H 12 11 5 2.048890856860 119.16500646 180.05665736 ************************************************************ * 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 ... 6.622e-06 Time for diagonalization ... 0.033 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.056 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26750 ( 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 ... 26750 Total number of batches ... 430 Average number of points per batch ... 62 Average number of grid points per atom ... 1163 Average number of shells per batch ... 109.38 (59.77%) Average number of basis functions per batch ... 285.27 (61.61%) Average number of large shells per batch ... 81.71 (74.70%) Average number of large basis fcns per batch ... 206.58 (72.42%) Maximum spatial batch extension ... 17.12, 18.84, 18.33 au Average spatial batch extension ... 0.53, 0.52, 0.52 au Time for grid setup = 0.122 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9875 ( 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 ... 9875 Total number of batches ... 165 Average number of points per batch ... 59 Average number of grid points per atom ... 429 Average number of shells per batch ... 116.18 (63.49%) Average number of basis functions per batch ... 305.09 (65.89%) Average number of large shells per batch ... 87.91 (75.67%) Average number of large basis fcns per batch ... 221.73 (72.68%) Maximum spatial batch extension ... 12.17, 14.03, 14.03 au Average spatial batch extension ... 0.65, 0.74, 0.73 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12408 ( 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 ... 12408 Total number of batches ... 204 Average number of points per batch ... 60 Average number of grid points per atom ... 539 Average number of shells per batch ... 114.41 (62.52%) Average number of basis functions per batch ... 299.37 (64.66%) Average number of large shells per batch ... 87.07 (76.11%) Average number of large basis fcns per batch ... 219.44 (73.30%) Maximum spatial batch extension ... 12.77, 15.53, 14.81 au Average spatial batch extension ... 0.57, 0.61, 0.62 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23474 ( 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 ... 23474 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 110.65 (60.47%) Average number of basis functions per batch ... 288.78 (62.37%) Average number of large shells per batch ... 82.10 (74.20%) Average number of large basis fcns per batch ... 206.84 (71.63%) Maximum spatial batch extension ... 16.41, 19.52, 14.07 au Average spatial batch extension ... 0.56, 0.56, 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) Time for X-Grid setup = 0.416 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 ... 723 GEPOL Volume ... 1405.2899 GEPOL Surface-area ... 731.1216 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 -500.2698300777 0.000000000000 0.00016605 0.00000248 0.0006615 0.000676305 1 -500.2698329025 -0.000002824866 0.00031056 0.00000478 0.0005955 0.000607881 2 -500.2698370766 -0.000004174072 0.00049921 0.00000774 0.0004763 0.000489316 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -500.26984204 -0.0000049661 0.000286 0.000286 0.000753 0.000012 *** Restarting incremental Fock matrix formation *** 4 -500.26984492 -0.0000028758 0.000021 0.000302 0.000029 0.000000 5 -500.26984491 0.0000000071 0.000028 0.000053 0.000017 0.000000 6 -500.26984494 -0.0000000269 0.000003 0.000052 0.000005 0.000000 7 -500.26984491 0.0000000268 0.000004 0.000043 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102308 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102308 Total number of batches ... 1608 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Average number of shells per batch ... 96.85 (52.92%) Average number of basis functions per batch ... 248.69 (53.71%) Average number of large shells per batch ... 70.20 (72.48%) Average number of large basis fcns per batch ... 172.41 (69.32%) Maximum spatial batch extension ... 16.46, 26.83, 21.82 au Average spatial batch extension ... 0.34, 0.38, 0.36 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000296572 Integrated number of electrons ... 87.000089126 Previous integrated no of electrons ... 87.008919281 Old exchange energy = -8.217633533 Eh New exchange energy = -8.217697744 Eh Exchange energy change after final integration = -0.000064211 Eh Total energy after final integration = -500.269612550 Eh Final COS-X integration done in = 8.805 sec Total Energy : -500.26961255 Eh -13613.02823 eV Last Energy change ... 4.7436e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.760140 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010140 Total SCF time: 0 days 0 hours 0 min 58 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.269612549711 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 : 0.000056270 0.000355062 -0.000240800 2 H : 0.000055180 0.000354203 0.000235829 3 C : -0.000046588 -0.000687139 0.000027669 4 C : 0.000485687 -0.000459702 -0.000002258 5 C : -0.000529983 -0.000348416 -0.000004022 6 C : -0.000886525 0.000244331 -0.000011191 7 C : -0.000024727 0.000278918 -0.000007629 8 C : 0.000073640 -0.000172796 -0.000003151 9 C : -0.000179477 -0.000029013 -0.000000581 10 C : 0.000456218 0.000122167 0.000004396 11 C : -0.000373730 0.000158723 -0.000000361 12 C : 0.000180866 -0.000099287 -0.000003931 13 C : -0.000103537 -0.000186439 -0.000005675 14 C : 0.000055193 0.000243454 -0.000010114 15 C : 0.000933162 0.000069148 -0.000005785 16 H : 0.000180247 0.000052294 -0.000012151 17 H : -0.000071050 0.000124145 -0.000009876 18 H : 0.000027142 0.000033387 -0.000000036 19 H : -0.000123060 -0.000020691 0.000004638 20 H : 0.000076109 0.000059292 -0.000012145 21 H : -0.000170056 0.000066310 -0.000014469 22 H : 0.000153452 -0.000081406 0.000004999 23 H : -0.000001574 -0.000013283 -0.000003573 Difference to translation invariance: : 0.0002228582 0.0000632630 -0.0000702184 Norm of the cartesian gradient ... 0.0020613891 RMS gradient ... 0.0002481621 MAX gradient ... 0.0009331622 ------- TIMINGS ------- Total SCF gradient time ... 16.521 sec One electron gradient .... 0.167 sec ( 1.0%) Prescreening matrices .... 0.213 sec ( 1.3%) RI-J Coulomb gradient .... 1.601 sec ( 9.7%) COSX gradient .... 8.836 sec ( 53.5%) XC gradient .... 3.854 sec ( 23.3%) CPCM gradient .... 1.278 sec ( 7.7%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.260 sec ( 7.6%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 131 Current Energy .... -500.269612550 Eh Current gradient norm .... 0.002061389 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 .... 0.999971994 Lowest eigenvalues of augmented Hessian: -0.000006672 0.016301141 0.019792555 0.021666336 0.022814162 Length of the computed step .... 0.007484298 The final length of the internal step .... 0.007484298 Converting the step to cartesian space: Initial RMS(Int)= 0.0006539062 Transforming coordinates: Iter 0: RMS(Cart)= 0.0008020206 RMS(Int)= 0.5489618754 Iter 1: RMS(Cart)= 0.0000006575 RMS(Int)= 0.0000005019 Iter 2: RMS(Cart)= 0.0000000012 RMS(Int)= 0.0000000010 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000303713 0.0000050000 NO RMS gradient 0.0001165718 0.0001000000 NO MAX gradient 0.0004689759 0.0003000000 NO RMS step 0.0006539062 0.0020000000 YES MAX step 0.0037477730 0.0040000000 YES ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.21 Max(Dihed) 0.11 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 2,H 1) 1.0945 -0.000020 0.0002 1.0947 2. B(C 2,H 0) 1.0946 -0.000021 0.0002 1.0948 3. B(C 3,C 2) 1.4906 0.000186 -0.0005 1.4902 4. B(C 4,C 2) 1.4907 0.000185 -0.0005 1.4903 5. B(C 5,C 3) 1.4267 0.000469 -0.0003 1.4264 6. B(C 6,C 5) 1.4079 0.000258 -0.0002 1.4077 7. B(C 7,C 6) 1.3677 0.000040 0.0001 1.3679 8. B(C 8,C 7) 1.4066 0.000015 -0.0000 1.4066 9. B(C 9,C 8) 1.3933 -0.000156 0.0002 1.3935 10. B(C 9,C 3) 1.3705 0.000091 -0.0000 1.3705 11. B(C 10,C 4) 1.3706 0.000082 -0.0000 1.3706 12. B(C 11,C 10) 1.3940 -0.000150 0.0002 1.3941 13. B(C 12,C 11) 1.4063 0.000008 -0.0000 1.4063 14. B(C 13,C 12) 1.3676 0.000042 0.0001 1.3677 15. B(C 14,C 4) 1.4259 0.000452 -0.0003 1.4257 16. B(C 14,C 13) 1.4081 0.000260 -0.0002 1.4079 17. B(C 14,C 5) 1.4113 -0.000399 0.0004 1.4117 18. B(H 15,C 6) 1.0829 -0.000004 0.0000 1.0829 19. B(H 16,C 7) 1.0826 0.000014 -0.0000 1.0826 20. B(H 17,C 8) 1.0839 0.000012 -0.0000 1.0839 21. B(H 18,C 9) 1.0831 0.000000 0.0000 1.0831 22. B(H 19,C 12) 1.0825 0.000013 -0.0000 1.0825 23. B(H 20,C 13) 1.0827 -0.000004 0.0000 1.0827 24. B(H 21,C 10) 1.0832 0.000002 0.0000 1.0832 25. B(H 22,C 11) 1.0842 0.000009 -0.0000 1.0842 26. A(H 0,C 2,C 3) 111.89 -0.000126 0.05 111.95 27. A(C 3,C 2,C 4) 102.64 0.000155 0.02 102.66 28. A(H 1,C 2,C 3) 111.88 -0.000122 0.05 111.93 29. A(H 0,C 2,C 4) 111.93 -0.000129 0.06 111.98 30. A(H 1,C 2,C 4) 111.91 -0.000124 0.05 111.96 31. A(H 0,C 2,H 1) 106.72 0.000320 -0.21 106.50 32. A(C 2,C 3,C 9) 130.13 0.000132 0.02 130.14 33. A(C 5,C 3,C 9) 119.93 0.000081 -0.02 119.91 34. A(C 2,C 3,C 5) 109.94 -0.000213 0.00 109.95 35. A(C 2,C 4,C 14) 109.95 -0.000202 -0.00 109.95 36. A(C 2,C 4,C 10) 130.13 0.000115 0.02 130.15 37. A(C 10,C 4,C 14) 119.92 0.000088 -0.02 119.90 38. A(C 6,C 5,C 14) 130.06 0.000051 -0.00 130.06 39. A(C 3,C 5,C 14) 108.71 0.000133 -0.01 108.70 40. A(C 3,C 5,C 6) 121.22 -0.000184 0.02 121.24 41. A(C 5,C 6,H 15) 120.87 0.000229 -0.07 120.81 42. A(C 5,C 6,C 7) 118.02 -0.000069 0.02 118.04 43. A(C 7,C 6,H 15) 121.10 -0.000159 0.05 121.15 44. A(C 8,C 7,H 16) 119.20 0.000047 -0.03 119.17 45. A(C 6,C 7,H 16) 120.35 -0.000199 0.06 120.40 46. A(C 6,C 7,C 8) 120.45 0.000152 -0.03 120.43 47. A(C 7,C 8,H 17) 118.77 -0.000035 -0.00 118.77 48. A(C 7,C 8,C 9) 122.10 0.000055 -0.00 122.10 49. A(C 9,C 8,H 17) 119.13 -0.000020 0.00 119.13 50. A(C 3,C 9,C 8) 118.27 -0.000035 0.01 118.29 51. A(C 8,C 9,H 18) 120.30 0.000174 -0.05 120.25 52. A(C 3,C 9,H 18) 121.43 -0.000138 0.04 121.47 53. A(C 11,C 10,H 21) 120.36 0.000169 -0.05 120.31 54. A(C 4,C 10,H 21) 121.35 -0.000134 0.04 121.38 55. A(C 4,C 10,C 11) 118.29 -0.000035 0.01 118.31 56. A(C 12,C 11,H 22) 118.77 -0.000039 -0.00 118.76 57. A(C 10,C 11,H 22) 119.17 -0.000015 0.00 119.17 58. A(C 10,C 11,C 12) 122.07 0.000054 -0.00 122.07 59. A(C 11,C 12,C 13) 120.45 0.000147 -0.03 120.42 60. A(C 13,C 12,H 19) 120.31 -0.000187 0.05 120.36 61. A(C 11,C 12,H 19) 119.24 0.000040 -0.02 119.22 62. A(C 12,C 13,C 14) 118.05 -0.000064 0.02 118.07 63. A(C 14,C 13,H 20) 120.90 0.000214 -0.06 120.83 64. A(C 12,C 13,H 20) 121.05 -0.000150 0.04 121.09 65. A(C 5,C 14,C 13) 130.03 0.000061 -0.01 130.03 66. A(C 4,C 14,C 13) 121.22 -0.000189 0.02 121.23 67. A(C 4,C 14,C 5) 108.75 0.000128 -0.01 108.74 68. D(C 9,C 3,C 2,H 0) -59.82 -0.000122 0.11 -59.71 69. D(C 9,C 3,C 2,H 1) 59.87 0.000115 -0.09 59.78 70. D(C 9,C 3,C 2,C 4) -179.99 -0.000000 0.01 -179.98 71. D(C 5,C 3,C 2,C 4) 0.04 0.000001 0.01 0.04 72. D(C 5,C 3,C 2,H 1) -120.10 0.000116 -0.09 -120.19 73. D(C 5,C 3,C 2,H 0) 120.21 -0.000122 0.11 120.32 74. D(C 10,C 4,C 2,H 0) 59.87 0.000121 -0.11 59.76 75. D(C 14,C 4,C 2,H 0) -120.15 0.000120 -0.11 -120.26 76. D(C 14,C 4,C 2,H 1) 120.11 -0.000114 0.09 120.20 77. D(C 14,C 4,C 2,C 3) -0.00 -0.000001 -0.01 -0.01 78. D(C 10,C 4,C 2,C 3) -179.99 0.000000 -0.01 -179.99 79. D(C 10,C 4,C 2,H 1) -59.87 -0.000114 0.09 -59.78 80. D(C 14,C 5,C 3,C 2) -0.06 -0.000001 -0.00 -0.06 81. D(C 6,C 5,C 3,C 9) -0.06 -0.000000 -0.00 -0.06 82. D(C 6,C 5,C 3,C 2) 179.91 -0.000001 0.00 179.91 83. D(C 14,C 5,C 3,C 9) 179.97 -0.000000 -0.00 179.96 84. D(H 15,C 6,C 5,C 14) -0.01 -0.000001 0.00 -0.00 85. D(H 15,C 6,C 5,C 3) -179.97 -0.000000 0.00 -179.97 86. D(C 7,C 6,C 5,C 14) 179.97 -0.000000 0.00 179.97 87. D(C 7,C 6,C 5,C 3) 0.00 -0.000000 0.00 0.00 88. D(H 16,C 7,C 6,H 15) 0.01 0.000000 0.00 0.01 89. D(H 16,C 7,C 6,C 5) -179.96 -0.000000 0.00 -179.96 90. D(C 8,C 7,C 6,H 15) -179.98 0.000001 0.00 -179.98 91. D(C 8,C 7,C 6,C 5) 0.04 0.000000 0.00 0.04 92. D(H 17,C 8,C 7,H 16) -0.01 0.000000 -0.00 -0.01 93. D(H 17,C 8,C 7,C 6) 179.98 -0.000000 -0.00 179.98 94. D(C 9,C 8,C 7,H 16) 179.97 0.000000 -0.00 179.97 95. D(C 9,C 8,C 7,C 6) -0.03 0.000000 -0.00 -0.03 96. D(C 8,C 9,C 3,C 2) -179.90 0.000001 -0.00 -179.90 97. D(C 8,C 9,C 3,C 5) 0.07 0.000001 0.00 0.07 98. D(H 18,C 9,C 3,C 2) 0.09 0.000001 -0.00 0.09 99. D(H 18,C 9,C 8,H 17) -0.03 0.000000 0.00 -0.03 100. D(H 18,C 9,C 8,C 7) 179.98 -0.000000 0.00 179.98 101. D(C 3,C 9,C 8,H 17) 179.96 -0.000000 0.00 179.96 102. D(C 3,C 9,C 8,C 7) -0.03 -0.000000 0.00 -0.02 103. D(H 18,C 9,C 3,C 5) -179.94 0.000000 0.00 -179.94 104. D(H 21,C 10,C 4,C 14) -179.98 0.000001 -0.00 -179.98 105. D(H 21,C 10,C 4,C 2) 0.00 0.000000 -0.00 0.00 106. D(C 11,C 10,C 4,C 14) -0.02 0.000000 -0.00 -0.02 107. D(C 11,C 10,C 4,C 2) 179.96 -0.000001 -0.00 179.96 108. D(H 22,C 11,C 10,H 21) 0.01 -0.000001 0.00 0.01 109. D(H 22,C 11,C 10,C 4) -179.94 0.000000 -0.00 -179.94 110. D(C 12,C 11,C 10,H 21) 180.00 -0.000001 0.00 180.00 111. D(C 12,C 11,C 10,C 4) 0.04 0.000000 -0.00 0.04 112. D(H 19,C 12,C 11,H 22) -0.05 -0.000001 0.00 -0.05 113. D(H 19,C 12,C 11,C 10) 179.96 -0.000000 0.00 179.96 114. D(C 13,C 12,C 11,H 22) 179.96 -0.000000 0.00 179.96 115. D(C 13,C 12,C 11,C 10) -0.03 -0.000000 0.00 -0.02 116. D(H 20,C 13,C 12,H 19) -0.03 -0.000001 0.00 -0.03 117. D(H 20,C 13,C 12,C 11) 179.96 -0.000001 -0.00 179.96 118. D(C 14,C 13,C 12,H 19) 180.00 -0.000000 0.00 180.00 119. D(C 14,C 13,C 12,C 11) -0.01 -0.000000 -0.00 -0.01 120. D(C 4,C 14,C 13,H 20) -179.94 0.000001 -0.00 -179.94 121. D(C 4,C 14,C 13,C 12) 0.03 0.000000 -0.00 0.03 122. D(C 13,C 14,C 5,C 6) 0.05 0.000001 -0.00 0.05 123. D(C 13,C 14,C 5,C 3) -179.98 0.000000 0.00 -179.98 124. D(C 4,C 14,C 5,C 6) -179.91 0.000001 -0.00 -179.92 125. D(C 4,C 14,C 5,C 3) 0.05 0.000000 -0.00 0.05 126. D(C 13,C 14,C 4,C 10) -0.02 -0.000000 0.00 -0.01 127. D(C 13,C 14,C 4,C 2) 180.00 0.000000 0.00 180.00 128. D(C 5,C 14,C 4,C 10) 179.95 -0.000001 0.00 179.96 129. D(C 5,C 14,C 13,C 12) -179.93 0.000000 -0.00 -179.93 130. D(C 5,C 14,C 4,C 2) -0.03 0.000000 0.00 -0.03 131. D(C 5,C 14,C 13,H 20) 0.10 0.000001 -0.00 0.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.046927 -0.532253 -0.845616 H -0.047867 -0.511727 0.908593 C 0.013347 0.130130 0.023924 C 1.258629 0.948531 0.015326 C -1.058210 1.165739 0.011620 C 0.928845 2.336186 0.000437 C 1.931059 3.324668 -0.008218 C 3.236686 2.916711 -0.001982 C 3.554815 1.546618 0.011721 C 2.572384 0.558345 0.020163 C -2.421742 1.026539 0.012594 C -3.204112 2.180397 -0.000054 C -2.636709 3.467030 -0.014485 C -1.278103 3.624797 -0.016033 C -0.476737 2.467351 -0.002574 H 1.672792 4.376293 -0.019068 H 4.038090 3.644497 -0.007672 H 4.598286 1.253449 0.016022 H 2.851322 -0.488171 0.030418 H -3.287972 4.331607 -0.024532 H -0.829638 4.610169 -0.027790 H -2.889026 0.049340 0.023565 H -4.284242 2.086504 0.001472 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.088679 -1.005812 -1.597982 1 H 1.0000 0 1.008 -0.090455 -0.967024 1.716991 2 C 6.0000 0 12.011 0.025222 0.245910 0.045210 3 C 6.0000 0 12.011 2.378463 1.792463 0.028962 4 C 6.0000 0 12.011 -1.999727 2.202927 0.021958 5 C 6.0000 0 12.011 1.755263 4.414752 0.000825 6 C 6.0000 0 12.011 3.649172 6.282713 -0.015530 7 C 6.0000 0 12.011 6.116451 5.511785 -0.003746 8 C 6.0000 0 12.011 6.717627 2.922685 0.022149 9 C 6.0000 0 12.011 4.861102 1.055119 0.038103 10 C 6.0000 0 12.011 -4.576430 1.939877 0.023799 11 C 6.0000 0 12.011 -6.054895 4.120352 -0.000102 12 C 6.0000 0 12.011 -4.982658 6.551737 -0.027372 13 C 6.0000 0 12.011 -2.415265 6.849873 -0.030299 14 C 6.0000 0 12.011 -0.900902 4.662618 -0.004863 15 H 1.0000 0 1.008 3.161119 8.269996 -0.036033 16 H 1.0000 0 1.008 7.630885 6.887102 -0.014497 17 H 1.0000 0 1.008 8.689501 2.368675 0.030277 18 H 1.0000 0 1.008 5.388218 -0.922509 0.057482 19 H 1.0000 0 1.008 -6.213366 8.185550 -0.046359 20 H 1.0000 0 1.008 -1.567789 8.711956 -0.052516 21 H 1.0000 0 1.008 -5.459468 0.093239 0.044531 22 H 1.0000 0 1.008 -8.096044 3.942921 0.002781 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.754328599820 0.00000000 0.00000000 C 2 1 0 1.094699184287 36.75007676 0.00000000 C 3 2 1 1.490161230689 111.92586402 237.35603126 C 3 2 1 1.490258531091 111.95746544 122.70867102 C 4 3 2 1.426382378202 109.94652314 239.80816160 C 6 4 3 1.407694530223 121.23790895 179.91462451 C 7 6 4 1.367892957755 118.04052766 0.00000000 C 8 7 6 1.406608884066 120.42512435 0.04431816 C 4 3 2 1.370482388941 130.14297682 59.78112522 C 5 3 2 1.370619830488 130.14624217 300.21999363 C 11 5 3 1.394148741009 118.30841376 179.95914662 C 12 11 5 1.406264715838 122.06640107 0.04191196 C 13 12 11 1.367736264620 120.42013054 359.97505290 C 14 13 12 1.407853031977 118.07121708 0.00000000 H 7 6 4 1.082928902255 120.80843253 180.02755077 H 8 7 6 1.082567883800 120.40180508 180.03587662 H 9 8 7 1.083880924370 118.76596722 179.97786117 H 10 4 3 1.083100434590 121.46651147 0.09072995 H 13 12 11 1.082467788749 119.21604041 179.96454216 H 14 13 12 1.082689617454 121.09385851 179.95627951 H 11 5 3 1.083232332948 121.38421897 0.00000000 H 12 11 5 1.084203888628 119.16886198 180.05624364 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.315200602565 0.00000000 0.00000000 C 2 1 0 2.068681657330 36.75007676 0.00000000 C 3 2 1 2.815996621390 111.92586402 237.35603126 C 3 2 1 2.816180492502 111.95746544 122.70867102 C 4 3 2 2.695472057052 109.94652314 239.80816160 C 6 4 3 2.660157142341 121.23790895 179.91462451 C 7 6 4 2.584943070677 118.04052766 0.00000000 C 8 7 6 2.658105568425 120.42512435 0.04431816 C 4 3 2 2.589836386461 130.14297682 59.78112522 C 5 3 2 2.590096113344 130.14624217 300.21999363 C 11 5 3 2.634559310458 118.30841376 179.95914662 C 12 11 5 2.657455184730 122.06640107 0.04191196 C 13 12 11 2.584646963564 120.42013054 359.97505290 C 14 13 12 2.660456667248 118.07121708 0.00000000 H 7 6 4 2.046439047770 120.80843253 180.02755077 H 8 7 6 2.045756821761 120.40180508 180.03587662 H 9 8 7 2.048238108841 118.76596722 179.97786117 H 10 4 3 2.046763196906 121.46651147 0.09072995 H 13 12 11 2.045567669526 119.21604041 179.96454216 H 14 13 12 2.045986865029 121.09385851 179.95627951 H 11 5 3 2.047012448680 121.38421897 0.00000000 H 12 11 5 2.048848422840 119.16886198 180.05624364 ************************************************************ * 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 ... 6.616e-06 Time for diagonalization ... 0.033 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.057 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26750 ( 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 ... 26750 Total number of batches ... 430 Average number of points per batch ... 62 Average number of grid points per atom ... 1163 Average number of shells per batch ... 109.49 (59.83%) Average number of basis functions per batch ... 285.42 (61.65%) Average number of large shells per batch ... 81.85 (74.76%) Average number of large basis fcns per batch ... 206.95 (72.51%) Maximum spatial batch extension ... 17.12, 18.84, 18.33 au Average spatial batch extension ... 0.52, 0.54, 0.53 au Time for grid setup = 0.129 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9875 ( 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 ... 9875 Total number of batches ... 166 Average number of points per batch ... 59 Average number of grid points per atom ... 429 Average number of shells per batch ... 116.18 (63.49%) Average number of basis functions per batch ... 305.09 (65.89%) Average number of large shells per batch ... 87.91 (75.67%) Average number of large basis fcns per batch ... 221.73 (72.68%) Maximum spatial batch extension ... 12.17, 14.03, 14.03 au Average spatial batch extension ... 0.63, 0.69, 0.68 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12408 ( 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 ... 12408 Total number of batches ... 203 Average number of points per batch ... 61 Average number of grid points per atom ... 539 Average number of shells per batch ... 114.41 (62.52%) Average number of basis functions per batch ... 299.59 (64.71%) Average number of large shells per batch ... 87.07 (76.11%) Average number of large basis fcns per batch ... 219.44 (73.25%) Maximum spatial batch extension ... 12.77, 15.53, 14.81 au Average spatial batch extension ... 0.57, 0.61, 0.62 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23473 ( 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 ... 23473 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 110.57 (60.42%) Average number of basis functions per batch ... 288.53 (62.32%) Average number of large shells per batch ... 81.94 (74.10%) Average number of large basis fcns per batch ... 206.18 (71.46%) Maximum spatial batch extension ... 16.41, 19.52, 17.51 au Average spatial batch extension ... 0.56, 0.56, 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) Time for X-Grid setup = 0.415 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 ... 722 GEPOL Volume ... 1405.3276 GEPOL Surface-area ... 731.0855 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 -500.26984699 -500.2698469910 0.000173 0.000173 0.000056 0.000001 *** Restarting incremental Fock matrix formation *** 1 -500.26984721 -0.0000002215 0.000156 0.000387 0.000504 0.000009 2 -500.26984810 -0.0000008859 0.000041 0.000158 0.000144 0.000002 3 -500.26984801 0.0000000925 0.000072 0.000153 0.000069 0.000001 4 -500.26984815 -0.0000001410 0.000009 0.000063 0.000014 0.000000 5 -500.26984815 -0.0000000066 0.000012 0.000018 0.000006 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) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102307 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102307 Total number of batches ... 1608 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Average number of shells per batch ... 96.86 (52.93%) Average number of basis functions per batch ... 248.77 (53.73%) Average number of large shells per batch ... 70.21 (72.48%) Average number of large basis fcns per batch ... 172.60 (69.38%) Maximum spatial batch extension ... 16.46, 26.83, 21.82 au Average spatial batch extension ... 0.34, 0.38, 0.36 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000296841 Integrated number of electrons ... 87.000091438 Previous integrated no of electrons ... 87.008901298 Old exchange energy = -8.217659020 Eh New exchange energy = -8.217723346 Eh Exchange energy change after final integration = -0.000064326 Eh Total energy after final integration = -500.269615634 Eh Final COS-X integration done in = 8.749 sec Total Energy : -500.26961563 Eh -13613.02831 eV Last Energy change ... 4.6049e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2212e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.760137 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010137 Total SCF time: 0 days 0 hours 0 min 48 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.269615634152 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 : 0.000036100 0.000128320 -0.000147462 2 H : 0.000035385 0.000129580 0.000145574 3 C : 0.000017006 -0.000005639 0.000021291 4 C : 0.000241870 -0.000372579 -0.000001868 5 C : -0.000281126 -0.000321685 -0.000005122 6 C : -0.000531246 0.000193043 -0.000008174 7 C : -0.000145348 0.000111978 -0.000007679 8 C : 0.000208407 -0.000096354 -0.000004097 9 C : -0.000026165 0.000006234 -0.000001926 10 C : 0.000231956 0.000087239 0.000004789 11 C : -0.000171381 0.000093316 0.000001088 12 C : 0.000038716 -0.000044161 -0.000004241 13 C : -0.000221990 -0.000090683 -0.000007731 14 C : 0.000149670 0.000064666 -0.000008592 15 C : 0.000573879 0.000069830 -0.000005869 16 H : 0.000069264 0.000026235 -0.000011697 17 H : -0.000023067 0.000048553 -0.000008462 18 H : 0.000020628 0.000055310 -0.000000447 19 H : -0.000045911 -0.000000418 0.000004514 20 H : 0.000018651 -0.000002261 -0.000011096 21 H : -0.000070444 0.000022369 -0.000013328 22 H : 0.000085784 -0.000047778 0.000003340 23 H : 0.000008030 0.000005211 -0.000003989 Difference to translation invariance: : 0.0002186695 0.0000603261 -0.0000711829 Norm of the cartesian gradient ... 0.0011906505 RMS gradient ... 0.0001433375 MAX gradient ... 0.0005738792 ------- TIMINGS ------- Total SCF gradient time ... 16.765 sec One electron gradient .... 0.169 sec ( 1.0%) Prescreening matrices .... 0.210 sec ( 1.3%) RI-J Coulomb gradient .... 1.606 sec ( 9.6%) COSX gradient .... 8.937 sec ( 53.3%) XC gradient .... 3.967 sec ( 23.7%) CPCM gradient .... 1.280 sec ( 7.6%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.262 sec ( 7.5%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 131 Current Energy .... -500.269615634 Eh Current gradient norm .... 0.001190651 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 .... 0.999987894 Lowest eigenvalues of augmented Hessian: -0.000002671 0.016284617 0.019792719 0.021664162 0.022814074 Length of the computed step .... 0.004920603 The final length of the internal step .... 0.004920603 Converting the step to cartesian space: Initial RMS(Int)= 0.0004299151 Transforming coordinates: Iter 0: RMS(Cart)= 0.0005920467 RMS(Int)= 0.7763508239 Iter 1: RMS(Cart)= 0.0000003131 RMS(Int)= 0.0000002147 Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000003 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000030844 0.0000050000 YES RMS gradient 0.0000681217 0.0001000000 YES MAX gradient 0.0002562106 0.0003000000 YES RMS step 0.0004299151 0.0020000000 YES MAX step 0.0024094332 0.0040000000 YES ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.14 Max(Dihed) 0.07 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0947 0.000040 0.0000 1.0947 2. B(C 2,H 0) 1.0948 0.000042 0.0000 1.0948 3. B(C 3,C 2) 1.4902 0.000026 -0.0002 1.4900 4. B(C 4,C 2) 1.4903 0.000024 -0.0002 1.4901 5. B(C 5,C 3) 1.4264 0.000256 -0.0004 1.4260 6. B(C 6,C 5) 1.4077 0.000111 -0.0002 1.4075 7. B(C 7,C 6) 1.3679 0.000195 -0.0001 1.3678 8. B(C 8,C 7) 1.4066 -0.000026 0.0000 1.4067 9. B(C 9,C 8) 1.3935 -0.000035 0.0001 1.3936 10. B(C 9,C 3) 1.3705 0.000099 -0.0001 1.3704 11. B(C 10,C 4) 1.3706 0.000091 -0.0001 1.3706 12. B(C 11,C 10) 1.3941 -0.000034 0.0001 1.3943 13. B(C 12,C 11) 1.4063 -0.000028 0.0001 1.4063 14. B(C 13,C 12) 1.3677 0.000196 -0.0001 1.3676 15. B(C 14,C 4) 1.4257 0.000245 -0.0004 1.4253 16. B(C 14,C 13) 1.4079 0.000114 -0.0002 1.4077 17. B(C 14,C 5) 1.4117 -0.000210 0.0004 1.4121 18. B(H 15,C 6) 1.0829 -0.000004 0.0000 1.0829 19. B(H 16,C 7) 1.0826 -0.000001 -0.0000 1.0826 20. B(H 17,C 8) 1.0839 -0.000000 -0.0000 1.0839 21. B(H 18,C 9) 1.0831 0.000001 -0.0000 1.0831 22. B(H 19,C 12) 1.0825 -0.000001 -0.0000 1.0825 23. B(H 20,C 13) 1.0827 -0.000003 0.0000 1.0827 24. B(H 21,C 10) 1.0832 0.000001 -0.0000 1.0832 25. B(H 22,C 11) 1.0842 -0.000002 -0.0000 1.0842 26. A(H 0,C 2,C 3) 111.95 -0.000090 0.04 111.99 27. A(C 3,C 2,C 4) 102.66 0.000183 -0.02 102.64 28. A(H 1,C 2,C 3) 111.93 -0.000086 0.04 111.97 29. A(H 0,C 2,C 4) 111.98 -0.000091 0.05 112.03 30. A(H 1,C 2,C 4) 111.96 -0.000086 0.04 112.00 31. A(H 0,C 2,H 1) 106.50 0.000156 -0.14 106.36 32. A(C 2,C 3,C 9) 130.14 0.000120 -0.01 130.13 33. A(C 5,C 3,C 9) 119.91 0.000054 -0.01 119.90 34. A(C 2,C 3,C 5) 109.95 -0.000173 0.03 109.97 35. A(C 2,C 4,C 14) 109.95 -0.000170 0.03 109.98 36. A(C 2,C 4,C 10) 130.15 0.000111 -0.01 130.14 37. A(C 10,C 4,C 14) 119.90 0.000059 -0.02 119.88 38. A(C 6,C 5,C 14) 130.06 0.000055 -0.01 130.05 39. A(C 3,C 5,C 14) 108.70 0.000079 -0.02 108.68 40. A(C 3,C 5,C 6) 121.24 -0.000134 0.03 121.26 41. A(C 5,C 6,H 15) 120.81 0.000074 -0.04 120.77 42. A(C 5,C 6,C 7) 118.04 0.000006 0.00 118.04 43. A(C 7,C 6,H 15) 121.15 -0.000081 0.03 121.19 44. A(C 8,C 7,H 16) 119.17 0.000005 -0.01 119.16 45. A(C 6,C 7,H 16) 120.40 -0.000060 0.03 120.43 46. A(C 6,C 7,C 8) 120.43 0.000054 -0.02 120.41 47. A(C 7,C 8,H 17) 118.77 -0.000029 0.00 118.77 48. A(C 7,C 8,C 9) 122.10 0.000003 0.00 122.10 49. A(C 9,C 8,H 17) 119.13 0.000026 -0.01 119.13 50. A(C 3,C 9,C 8) 118.29 0.000017 0.00 118.29 51. A(C 8,C 9,H 18) 120.25 0.000066 -0.03 120.21 52. A(C 3,C 9,H 18) 121.47 -0.000083 0.03 121.50 53. A(C 11,C 10,H 21) 120.31 0.000065 -0.03 120.27 54. A(C 4,C 10,H 21) 121.38 -0.000083 0.03 121.41 55. A(C 4,C 10,C 11) 118.31 0.000018 0.00 118.31 56. A(C 12,C 11,H 22) 118.76 -0.000031 0.01 118.77 57. A(C 10,C 11,H 22) 119.17 0.000030 -0.01 119.16 58. A(C 10,C 11,C 12) 122.07 0.000001 0.00 122.07 59. A(C 11,C 12,C 13) 120.42 0.000052 -0.02 120.40 60. A(C 13,C 12,H 19) 120.36 -0.000055 0.03 120.39 61. A(C 11,C 12,H 19) 119.22 0.000003 -0.01 119.21 62. A(C 12,C 13,C 14) 118.07 0.000008 0.00 118.07 63. A(C 14,C 13,H 20) 120.83 0.000066 -0.03 120.80 64. A(C 12,C 13,H 20) 121.09 -0.000075 0.03 121.13 65. A(C 5,C 14,C 13) 130.03 0.000056 -0.01 130.02 66. A(C 4,C 14,C 13) 121.23 -0.000137 0.03 121.26 67. A(C 4,C 14,C 5) 108.74 0.000081 -0.02 108.72 68. D(C 9,C 3,C 2,H 0) -59.71 -0.000042 0.07 -59.64 69. D(C 9,C 3,C 2,H 1) 59.78 0.000036 -0.05 59.73 70. D(C 9,C 3,C 2,C 4) -179.98 0.000000 0.01 -179.98 71. D(C 5,C 3,C 2,C 4) 0.04 0.000001 0.01 0.05 72. D(C 5,C 3,C 2,H 1) -120.19 0.000037 -0.05 -120.24 73. D(C 5,C 3,C 2,H 0) 120.32 -0.000042 0.07 120.38 74. D(C 10,C 4,C 2,H 0) 59.76 0.000042 -0.07 59.69 75. D(C 14,C 4,C 2,H 0) -120.26 0.000041 -0.07 -120.33 76. D(C 14,C 4,C 2,H 1) 120.20 -0.000037 0.05 120.25 77. D(C 14,C 4,C 2,C 3) -0.01 -0.000001 -0.01 -0.02 78. D(C 10,C 4,C 2,C 3) -179.99 -0.000000 -0.01 -180.00 79. D(C 10,C 4,C 2,H 1) -59.78 -0.000036 0.05 -59.73 80. D(C 14,C 5,C 3,C 2) -0.06 -0.000001 -0.00 -0.06 81. D(C 6,C 5,C 3,C 9) -0.06 -0.000000 -0.00 -0.06 82. D(C 6,C 5,C 3,C 2) 179.91 -0.000000 -0.00 179.91 83. D(C 14,C 5,C 3,C 9) 179.96 -0.000000 -0.00 179.96 84. D(H 15,C 6,C 5,C 14) -0.00 -0.000000 0.00 0.00 85. D(H 15,C 6,C 5,C 3) -179.97 -0.000000 0.00 -179.97 86. D(C 7,C 6,C 5,C 14) 179.97 0.000000 0.00 179.98 87. D(C 7,C 6,C 5,C 3) 0.00 -0.000000 0.00 0.00 88. D(H 16,C 7,C 6,H 15) 0.01 0.000000 -0.00 0.01 89. D(H 16,C 7,C 6,C 5) -179.96 -0.000000 -0.00 -179.96 90. D(C 8,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98 91. D(C 8,C 7,C 6,C 5) 0.04 0.000000 -0.00 0.04 92. D(H 17,C 8,C 7,H 16) -0.01 0.000000 -0.00 -0.01 93. D(H 17,C 8,C 7,C 6) 179.98 -0.000000 -0.00 179.98 94. D(C 9,C 8,C 7,H 16) 179.97 -0.000000 -0.00 179.97 95. D(C 9,C 8,C 7,C 6) -0.03 -0.000000 -0.00 -0.03 96. D(C 8,C 9,C 3,C 2) -179.90 0.000001 -0.00 -179.90 97. D(C 8,C 9,C 3,C 5) 0.07 0.000000 0.00 0.07 98. D(H 18,C 9,C 3,C 2) 0.09 0.000001 -0.00 0.09 99. D(H 18,C 9,C 8,H 17) -0.03 -0.000000 0.00 -0.03 100. D(H 18,C 9,C 8,C 7) 179.98 -0.000000 0.00 179.99 101. D(C 3,C 9,C 8,H 17) 179.96 -0.000000 -0.00 179.96 102. D(C 3,C 9,C 8,C 7) -0.02 0.000000 -0.00 -0.03 103. D(H 18,C 9,C 3,C 5) -179.94 0.000000 -0.00 -179.94 104. D(H 21,C 10,C 4,C 14) -179.98 0.000000 -0.00 -179.98 105. D(H 21,C 10,C 4,C 2) 0.00 -0.000000 -0.00 0.00 106. D(C 11,C 10,C 4,C 14) -0.02 0.000000 -0.00 -0.02 107. D(C 11,C 10,C 4,C 2) 179.96 -0.000001 0.00 179.96 108. D(H 22,C 11,C 10,H 21) 0.01 -0.000000 0.00 0.01 109. D(H 22,C 11,C 10,C 4) -179.94 0.000000 -0.00 -179.94 110. D(C 12,C 11,C 10,H 21) 180.00 -0.000000 0.00 180.00 111. D(C 12,C 11,C 10,C 4) 0.04 0.000000 -0.00 0.04 112. D(H 19,C 12,C 11,H 22) -0.05 -0.000000 0.00 -0.05 113. D(H 19,C 12,C 11,C 10) 179.96 0.000000 -0.00 179.96 114. D(C 13,C 12,C 11,H 22) 179.96 -0.000000 0.00 179.96 115. D(C 13,C 12,C 11,C 10) -0.02 -0.000000 0.00 -0.02 116. D(H 20,C 13,C 12,H 19) -0.03 -0.000001 0.00 -0.03 117. D(H 20,C 13,C 12,C 11) 179.96 -0.000000 -0.00 179.96 118. D(C 14,C 13,C 12,H 19) 180.00 -0.000000 0.00 180.00 119. D(C 14,C 13,C 12,C 11) -0.01 -0.000000 -0.00 -0.01 120. D(C 4,C 14,C 13,H 20) -179.94 0.000001 -0.00 -179.94 121. D(C 4,C 14,C 13,C 12) 0.03 0.000000 -0.00 0.03 122. D(C 13,C 14,C 5,C 6) 0.05 0.000000 -0.00 0.05 123. D(C 13,C 14,C 5,C 3) -179.98 0.000000 0.00 -179.97 124. D(C 4,C 14,C 5,C 6) -179.92 -0.000000 -0.00 -179.92 125. D(C 4,C 14,C 5,C 3) 0.05 0.000000 -0.00 0.05 126. D(C 13,C 14,C 4,C 10) -0.01 -0.000000 0.00 -0.01 127. D(C 13,C 14,C 4,C 2) -180.00 0.000000 0.00 -180.00 128. D(C 5,C 14,C 4,C 10) 179.96 -0.000000 0.01 179.96 129. D(C 5,C 14,C 13,C 12) -179.93 0.000000 -0.01 -179.94 130. D(C 5,C 14,C 4,C 2) -0.03 0.000001 0.00 -0.02 131. D(C 5,C 14,C 13,H 20) 0.10 0.000000 -0.00 0.09 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 6 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.047003 -0.533307 -0.844636 H -0.047922 -0.512580 0.908000 C 0.013364 0.130229 0.024019 C 1.258330 0.948769 0.015366 C -1.057883 1.165892 0.011665 C 0.929050 2.336149 0.000523 C 1.930978 3.324645 -0.008165 C 3.236573 2.917003 -0.002025 C 3.554579 1.546832 0.011622 C 2.571995 0.558554 0.020101 C -2.421343 1.026665 0.012528 C -3.203845 2.180566 -0.000153 C -2.636534 3.467296 -0.014502 C -1.278020 3.624760 -0.015953 C -0.476952 2.467346 -0.002482 H 1.671860 4.376069 -0.018968 H 4.038199 3.644534 -0.007742 H 4.597993 1.253483 0.015844 H 2.851461 -0.487820 0.030323 H -3.288035 4.331686 -0.024582 H -0.828796 4.609795 -0.027645 H -2.889122 0.049703 0.023419 H -4.283955 2.086481 0.001274 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.088824 -1.007804 -1.596131 1 H 1.0000 0 1.008 -0.090560 -0.968637 1.715871 2 C 6.0000 0 12.011 0.025255 0.246098 0.045390 3 C 6.0000 0 12.011 2.377900 1.792913 0.029038 4 C 6.0000 0 12.011 -1.999109 2.203217 0.022044 5 C 6.0000 0 12.011 1.755650 4.414681 0.000988 6 C 6.0000 0 12.011 3.649019 6.282669 -0.015429 7 C 6.0000 0 12.011 6.116236 5.512336 -0.003827 8 C 6.0000 0 12.011 6.717181 2.923089 0.021962 9 C 6.0000 0 12.011 4.860365 1.055514 0.037985 10 C 6.0000 0 12.011 -4.575676 1.940116 0.023674 11 C 6.0000 0 12.011 -6.054390 4.120672 -0.000290 12 C 6.0000 0 12.011 -4.982327 6.552239 -0.027404 13 C 6.0000 0 12.011 -2.415108 6.849803 -0.030146 14 C 6.0000 0 12.011 -0.901310 4.662609 -0.004690 15 H 1.0000 0 1.008 3.159358 8.269572 -0.035845 16 H 1.0000 0 1.008 7.631089 6.887172 -0.014631 17 H 1.0000 0 1.008 8.688948 2.368739 0.029940 18 H 1.0000 0 1.008 5.388479 -0.921847 0.057302 19 H 1.0000 0 1.008 -6.213485 8.185699 -0.046453 20 H 1.0000 0 1.008 -1.566197 8.711251 -0.052242 21 H 1.0000 0 1.008 -5.459650 0.093926 0.044256 22 H 1.0000 0 1.008 -8.095502 3.942878 0.002407 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.752759051274 0.00000000 0.00000000 C 2 1 0 1.094706455098 36.81888030 0.00000000 C 3 2 1 1.489973879999 111.96586351 237.36886391 C 3 2 1 1.490073998520 111.99795928 122.69699723 C 4 3 2 1.425997705953 109.97476100 239.75782761 C 6 4 3 1.407501321938 121.26359984 179.91434746 C 7 6 4 1.367767560042 118.04415397 0.00000000 C 8 7 6 1.406656025794 120.40735321 0.04411456 C 4 3 2 1.370402614024 130.12963352 59.73209742 C 5 3 2 1.370550696113 130.13511080 300.26796700 C 11 5 3 1.394258248451 118.31055934 179.95957538 C 12 11 5 1.406315405247 122.06788646 0.04165755 C 13 12 11 1.367609777678 120.40294191 359.97616403 C 14 13 12 1.407656485900 118.07416145 0.00000000 H 7 6 4 1.082936614014 120.77078100 180.02834918 H 8 7 6 1.082561473757 120.43187536 180.03567810 H 9 8 7 1.083874731725 118.77034215 179.97741866 H 10 4 3 1.083099812733 121.49763013 0.08913899 H 13 12 11 1.082462492206 119.20500118 179.96420639 H 14 13 12 1.082697707866 121.12561598 179.95599392 H 11 5 3 1.083231768733 121.41463447 0.00000000 H 12 11 5 1.084200363604 119.16225105 180.05545158 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.312234585659 0.00000000 0.00000000 C 2 1 0 2.068695397171 36.81888030 0.00000000 C 3 2 1 2.815642579893 111.96586351 237.36886391 C 3 2 1 2.815831776480 111.99795928 122.69699723 C 4 3 2 2.694745131851 109.97476100 239.75782761 C 6 4 3 2.659792031595 121.26359984 179.91434746 C 7 6 4 2.584706103342 118.04415397 0.00000000 C 8 7 6 2.658194653380 120.40735321 0.04411456 C 4 3 2 2.589685633716 130.12963352 59.73209742 C 5 3 2 2.589965468309 130.13511080 300.26796700 C 11 5 3 2.634766249533 118.31055934 179.95957538 C 12 11 5 2.657550973831 122.06788646 0.04165755 C 13 12 11 2.584407937884 120.40294191 359.97616403 C 14 13 12 2.660085248989 118.07416145 0.00000000 H 7 6 4 2.046453620882 120.77078100 180.02834918 H 8 7 6 2.045744708534 120.43187536 180.03567810 H 9 8 7 2.048226406437 118.77034215 179.97741866 H 10 4 3 2.046762021766 121.49763013 0.08913899 H 13 12 11 2.045557660511 119.20500118 179.96420639 H 14 13 12 2.046002153691 121.12561598 179.95599392 H 11 5 3 2.047011382469 121.41463447 0.00000000 H 12 11 5 2.048841761509 119.16225105 180.05545158 --------------------- 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 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 ------------------------------- 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 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 320 # of primitive gaussian functions ... 678 # of contracted shells ... 183 # of contracted basis functions ... 463 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 392 # of primitive gaussian functions ... 1070 # of contracted shells ... 245 # of contracted aux-basis functions ... 747 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 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 ( 0.003 sec) 14514 of 16836 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.049 sec) Shell pair data done in ( 0.053 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.498 sec ( 0.008 min) One electron matrix time ... 0.115 sec ( 0.002 min) = 23.0% Schwartz matrix evaluation time ... 0.281 sec ( 0.005 min) = 56.4% Two index repulsion integral time ... 0.015 sec ( 0.000 min) = 3.0% Cholesky decomposition of V ... 0.012 sec ( 0.000 min) = 2.3% 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 .... 747 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Flylium Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 87 Basis Dimension Dim .... 463 Nuclear Repulsion ENuc .... 700.4762265666 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 .... 125 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 ... 6.611e-06 Time for diagonalization ... 0.037 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.021 sec Total time needed ... 0.059 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: Flylium.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 ( 0.1 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26750 ( 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 ... 26750 Total number of batches ... 429 Average number of points per batch ... 62 Average number of grid points per atom ... 1163 Average number of shells per batch ... 109.29 (59.72%) Average number of basis functions per batch ... 284.96 (61.55%) Average number of large shells per batch ... 81.65 (74.71%) Average number of large basis fcns per batch ... 206.31 (72.40%) Maximum spatial batch extension ... 17.12, 18.84, 18.33 au Average spatial batch extension ... 0.53, 0.52, 0.52 au Time for grid setup = 0.129 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) ... 10740 ( 0.0 sec) # of grid points (after weights+screening) ... 9874 ( 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 ... 9874 Total number of batches ... 166 Average number of points per batch ... 59 Average number of grid points per atom ... 429 Average number of shells per batch ... 116.09 (63.44%) Average number of basis functions per batch ... 304.91 (65.86%) Average number of large shells per batch ... 87.73 (75.57%) Average number of large basis fcns per batch ... 221.27 (72.57%) Maximum spatial batch extension ... 12.17, 14.03, 14.03 au Average spatial batch extension ... 0.63, 0.68, 0.68 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) ... 13538 ( 0.0 sec) # of grid points (after weights+screening) ... 12408 ( 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 ... 12408 Total number of batches ... 203 Average number of points per batch ... 61 Average number of grid points per atom ... 539 Average number of shells per batch ... 114.44 (62.54%) Average number of basis functions per batch ... 299.63 (64.71%) Average number of large shells per batch ... 87.07 (76.08%) Average number of large basis fcns per batch ... 219.44 (73.24%) Maximum spatial batch extension ... 12.77, 15.53, 14.81 au Average spatial batch extension ... 0.58, 0.65, 0.66 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) ... 25764 ( 0.0 sec) # of grid points (after weights+screening) ... 23472 ( 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 ... 23472 Total number of batches ... 378 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 110.45 (60.35%) Average number of basis functions per batch ... 288.65 (62.34%) Average number of large shells per batch ... 81.78 (74.04%) Average number of large basis fcns per batch ... 206.06 (71.39%) Maximum spatial batch extension ... 16.41, 19.52, 19.03 au Average spatial batch extension ... 0.56, 0.56, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.404 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 ... 722 GEPOL Volume ... 1405.4235 GEPOL Surface-area ... 731.1003 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 -500.26984873 -500.2698487336 0.000121 0.000121 0.000031 0.000000 *** Restarting incremental Fock matrix formation *** 1 -500.26984886 -0.0000001247 0.000109 0.000291 0.000282 0.000004 2 -500.26984934 -0.0000004816 0.000037 0.000139 0.000061 0.000001 3 -500.26984928 0.0000000550 0.000058 0.000103 0.000045 0.000001 4 -500.26984936 -0.0000000800 0.000008 0.000028 0.000012 0.000000 5 -500.26984937 -0.0000000002 0.000010 0.000016 0.000006 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) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102309 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 102309 Total number of batches ... 1609 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Average number of shells per batch ... 96.43 (52.70%) Average number of basis functions per batch ... 247.83 (53.53%) Average number of large shells per batch ... 69.61 (72.18%) Average number of large basis fcns per batch ... 171.06 (69.02%) Maximum spatial batch extension ... 17.08, 26.83, 21.79 au Average spatial batch extension ... 0.35, 0.38, 0.35 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000296597 Integrated number of electrons ... 87.000092943 Previous integrated no of electrons ... 87.008886902 Old exchange energy = -8.217730749 Eh New exchange energy = -8.217795112 Eh Exchange energy change after final integration = -0.000064363 Eh Total energy after final integration = -500.269617123 Eh Final COS-X integration done in = 8.709 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -500.26961712 Eh -13613.02835 eV Components: Nuclear Repulsion : 700.47622657 Eh 19060.92716 eV Electronic Energy : -1200.74584369 Eh -32673.95552 eV One Electron Energy: -2050.26168983 Eh -55790.45691 eV Two Electron Energy: 849.51584614 Eh 23116.50139 eV CPCM Dielectric : -0.07250676 Eh -1.97301 eV Virial components: Potential Energy : -998.26742361 Eh -27164.23760 eV Kinetic Energy : 497.99780649 Eh 13551.20924 eV Virial Ratio : 2.00456189 DFT components: N(Alpha) : 44.000042530277 electrons N(Beta) : 43.000050412639 electrons N(Total) : 87.000092942915 electrons E(X) : -61.348189107081 Eh E(C) : -3.447282994258 Eh E(XC) : -64.795472101339 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.02764674 Charge-correction : 0.00358505 Eh 0.09755 eV Free-energy (cav+disp) : 0.00431192 Eh 0.11733 eV Corrected G(solv) : -500.26172016 Eh -13612.81347 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6092e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.0861e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.0488e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3696e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Flylium.gbw) **** **** DENSITY FILE WAS UPDATED (Flylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Flylium.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 : 0.760130 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010130 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.098960 -274.8067 1 1.0000 -10.098537 -274.7952 2 1.0000 -10.094646 -274.6893 3 1.0000 -10.094534 -274.6862 4 1.0000 -10.089951 -274.5615 5 1.0000 -10.089873 -274.5594 6 1.0000 -10.079527 -274.2779 7 1.0000 -10.079387 -274.2741 8 1.0000 -10.072012 -274.0734 9 1.0000 -10.071779 -274.0670 10 1.0000 -10.070111 -274.0217 11 1.0000 -10.069888 -274.0156 12 1.0000 -10.067336 -273.9461 13 1.0000 -0.912935 -24.8422 14 1.0000 -0.863904 -23.5080 15 1.0000 -0.818550 -22.2739 16 1.0000 -0.787248 -21.4221 17 1.0000 -0.760808 -20.7026 18 1.0000 -0.730546 -19.8792 19 1.0000 -0.703751 -19.1500 20 1.0000 -0.654187 -17.8013 21 1.0000 -0.603188 -16.4136 22 1.0000 -0.598946 -16.2981 23 1.0000 -0.590127 -16.0582 24 1.0000 -0.532313 -14.4850 25 1.0000 -0.506719 -13.7885 26 1.0000 -0.501285 -13.6407 27 1.0000 -0.468145 -12.7389 28 1.0000 -0.466846 -12.7035 29 1.0000 -0.450186 -12.2502 30 1.0000 -0.448013 -12.1911 31 1.0000 -0.438517 -11.9327 32 1.0000 -0.426564 -11.6074 33 1.0000 -0.414748 -11.2859 34 1.0000 -0.394394 -10.7320 35 1.0000 -0.389464 -10.5979 36 1.0000 -0.372564 -10.1380 37 1.0000 -0.370114 -10.0713 38 1.0000 -0.353571 -9.6211 39 1.0000 -0.348910 -9.4943 40 1.0000 -0.324944 -8.8422 41 1.0000 -0.288926 -7.8621 42 1.0000 -0.277122 -7.5409 43 1.0000 -0.257099 -6.9960 44 0.0000 -0.099951 -2.7198 45 0.0000 -0.067868 -1.8468 46 0.0000 -0.047674 -1.2973 47 0.0000 -0.026431 -0.7192 48 0.0000 0.034603 0.9416 49 0.0000 0.038242 1.0406 50 0.0000 0.038662 1.0521 51 0.0000 0.055994 1.5237 52 0.0000 0.060491 1.6460 53 0.0000 0.074591 2.0297 54 0.0000 0.085944 2.3387 55 0.0000 0.087905 2.3920 56 0.0000 0.092895 2.5278 57 0.0000 0.111503 3.0342 58 0.0000 0.116922 3.1816 59 0.0000 0.122507 3.3336 60 0.0000 0.122941 3.3454 61 0.0000 0.137803 3.7498 62 0.0000 0.144509 3.9323 63 0.0000 0.146502 3.9865 64 0.0000 0.164318 4.4713 65 0.0000 0.169061 4.6004 66 0.0000 0.179637 4.8882 67 0.0000 0.184525 5.0212 68 0.0000 0.185899 5.0586 69 0.0000 0.189927 5.1682 70 0.0000 0.195000 5.3062 71 0.0000 0.201467 5.4822 72 0.0000 0.210591 5.7305 73 0.0000 0.225409 6.1337 74 0.0000 0.228640 6.2216 75 0.0000 0.231491 6.2992 76 0.0000 0.236038 6.4229 77 0.0000 0.243498 6.6259 78 0.0000 0.247309 6.7296 79 0.0000 0.258646 7.0381 80 0.0000 0.264061 7.1855 81 0.0000 0.271040 7.3754 82 0.0000 0.273455 7.4411 83 0.0000 0.280301 7.6274 84 0.0000 0.296507 8.0684 85 0.0000 0.308611 8.3977 86 0.0000 0.311109 8.4657 87 0.0000 0.311613 8.4794 88 0.0000 0.325815 8.8659 89 0.0000 0.328472 8.9382 90 0.0000 0.335587 9.1318 91 0.0000 0.346865 9.4387 92 0.0000 0.347881 9.4663 93 0.0000 0.352498 9.5920 94 0.0000 0.360233 9.8024 95 0.0000 0.362396 9.8613 96 0.0000 0.381354 10.3772 97 0.0000 0.382760 10.4154 98 0.0000 0.387586 10.5467 99 0.0000 0.395375 10.7587 100 0.0000 0.399784 10.8787 101 0.0000 0.407242 11.0816 102 0.0000 0.412069 11.2130 103 0.0000 0.420979 11.4554 104 0.0000 0.423177 11.5152 105 0.0000 0.425283 11.5725 106 0.0000 0.425934 11.5902 107 0.0000 0.434026 11.8104 108 0.0000 0.450088 12.2475 109 0.0000 0.460900 12.5417 110 0.0000 0.464059 12.6277 111 0.0000 0.473888 12.8951 112 0.0000 0.475448 12.9376 113 0.0000 0.505659 13.7597 114 0.0000 0.514878 14.0106 115 0.0000 0.519567 14.1381 116 0.0000 0.533619 14.5205 117 0.0000 0.551230 14.9997 118 0.0000 0.556379 15.1398 119 0.0000 0.573124 15.5955 120 0.0000 0.595176 16.1956 121 0.0000 0.598744 16.2927 122 0.0000 0.599884 16.3237 123 0.0000 0.605861 16.4863 124 0.0000 0.611505 16.6399 125 0.0000 0.621355 16.9079 126 0.0000 0.629419 17.1274 127 0.0000 0.641740 17.4626 128 0.0000 0.648880 17.6569 129 0.0000 0.657220 17.8839 130 0.0000 0.662897 18.0383 131 0.0000 0.667379 18.1603 132 0.0000 0.677956 18.4481 133 0.0000 0.685859 18.6632 134 0.0000 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0.0000 1.134043 30.8589 171 0.0000 1.147629 31.2286 172 0.0000 1.157934 31.5090 173 0.0000 1.160537 31.5798 174 0.0000 1.164178 31.6789 175 0.0000 1.166870 31.7522 176 0.0000 1.186888 32.2969 177 0.0000 1.205426 32.8013 178 0.0000 1.210961 32.9519 179 0.0000 1.235667 33.6242 180 0.0000 1.247787 33.9540 181 0.0000 1.255048 34.1516 182 0.0000 1.270114 34.5616 183 0.0000 1.278342 34.7855 184 0.0000 1.289222 35.0815 185 0.0000 1.292547 35.1720 186 0.0000 1.300364 35.3847 187 0.0000 1.312274 35.7088 188 0.0000 1.333183 36.2778 189 0.0000 1.333419 36.2842 190 0.0000 1.358051 36.9544 191 0.0000 1.363974 37.1156 192 0.0000 1.369306 37.2607 193 0.0000 1.408075 38.3157 194 0.0000 1.412272 38.4299 195 0.0000 1.415241 38.5107 196 0.0000 1.433119 38.9971 197 0.0000 1.435657 39.0662 198 0.0000 1.441095 39.2142 199 0.0000 1.462102 39.7858 200 0.0000 1.466833 39.9146 201 0.0000 1.496333 40.7173 202 0.0000 1.497471 40.7483 203 0.0000 1.518479 41.3199 204 0.0000 1.519564 41.3494 205 0.0000 1.544625 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0.0000 2.015936 54.8564 239 0.0000 2.039224 55.4901 240 0.0000 2.040765 55.5321 241 0.0000 2.068440 56.2851 242 0.0000 2.074152 56.4406 243 0.0000 2.079432 56.5842 244 0.0000 2.080324 56.6085 245 0.0000 2.118969 57.6601 246 0.0000 2.139820 58.2275 247 0.0000 2.149157 58.4815 248 0.0000 2.160052 58.7780 249 0.0000 2.162387 58.8415 250 0.0000 2.183853 59.4257 251 0.0000 2.184340 59.4389 252 0.0000 2.191235 59.6265 253 0.0000 2.227568 60.6152 254 0.0000 2.283926 62.1488 255 0.0000 2.285637 62.1953 256 0.0000 2.311010 62.8858 257 0.0000 2.343152 63.7604 258 0.0000 2.353034 64.0293 259 0.0000 2.374466 64.6125 260 0.0000 2.395278 65.1788 261 0.0000 2.397401 65.2366 262 0.0000 2.426145 66.0188 263 0.0000 2.437884 66.3382 264 0.0000 2.441430 66.4347 265 0.0000 2.456732 66.8511 266 0.0000 2.466755 67.1238 267 0.0000 2.475203 67.3537 268 0.0000 2.479895 67.4814 269 0.0000 2.513811 68.4043 270 0.0000 2.534987 68.9805 271 0.0000 2.538458 69.0750 272 0.0000 2.566582 69.8403 273 0.0000 2.566645 69.8420 274 0.0000 2.580073 70.2073 275 0.0000 2.582866 70.2833 276 0.0000 2.594691 70.6051 277 0.0000 2.606431 70.9246 278 0.0000 2.613325 71.1122 279 0.0000 2.616377 71.1952 280 0.0000 2.616485 71.1982 281 0.0000 2.634091 71.6773 282 0.0000 2.639705 71.8300 283 0.0000 2.663688 72.4826 284 0.0000 2.671468 72.6943 285 0.0000 2.676799 72.8394 286 0.0000 2.688277 73.1517 287 0.0000 2.695662 73.3527 288 0.0000 2.700446 73.4829 289 0.0000 2.704287 73.5874 290 0.0000 2.704733 73.5995 291 0.0000 2.750054 74.8328 292 0.0000 2.761200 75.1361 293 0.0000 2.766566 75.2821 294 0.0000 2.783209 75.7350 295 0.0000 2.786644 75.8284 296 0.0000 2.788232 75.8716 297 0.0000 2.794953 76.0545 298 0.0000 2.797111 76.1133 299 0.0000 2.826853 76.9226 300 0.0000 2.830896 77.0326 301 0.0000 2.838372 77.2360 302 0.0000 2.878041 78.3155 303 0.0000 2.884322 78.4864 304 0.0000 2.888602 78.6028 305 0.0000 2.894724 78.7694 306 0.0000 2.897382 78.8418 307 0.0000 2.900258 78.9200 308 0.0000 2.931340 79.7658 309 0.0000 2.943913 80.1079 310 0.0000 2.951053 80.3022 311 0.0000 2.953617 80.3720 312 0.0000 2.959804 80.5404 313 0.0000 2.970692 80.8366 314 0.0000 2.975177 80.9587 315 0.0000 2.985573 81.2416 316 0.0000 2.991795 81.4109 317 0.0000 3.002054 81.6900 318 0.0000 3.025300 82.3226 319 0.0000 3.059742 83.2598 320 0.0000 3.061230 83.3003 321 0.0000 3.074382 83.6582 322 0.0000 3.086719 83.9939 323 0.0000 3.097312 84.2822 324 0.0000 3.099341 84.3373 325 0.0000 3.103326 84.4458 326 0.0000 3.121586 84.9427 327 0.0000 3.125906 85.0602 328 0.0000 3.133552 85.2683 329 0.0000 3.138143 85.3932 330 0.0000 3.142584 85.5141 331 0.0000 3.146319 85.6157 332 0.0000 3.153481 85.8106 333 0.0000 3.174624 86.3859 334 0.0000 3.175014 86.3965 335 0.0000 3.180384 86.5427 336 0.0000 3.208888 87.3183 337 0.0000 3.211471 87.3886 338 0.0000 3.215693 87.5035 339 0.0000 3.238002 88.1105 340 0.0000 3.245843 88.3239 341 0.0000 3.257870 88.6511 342 0.0000 3.270472 88.9941 343 0.0000 3.283435 89.3468 344 0.0000 3.290139 89.5292 345 0.0000 3.302715 89.8715 346 0.0000 3.321465 90.3816 347 0.0000 3.339048 90.8601 348 0.0000 3.341266 90.9205 349 0.0000 3.353039 91.2408 350 0.0000 3.354615 91.2837 351 0.0000 3.360502 91.4439 352 0.0000 3.374339 91.8204 353 0.0000 3.384383 92.0937 354 0.0000 3.401981 92.5726 355 0.0000 3.420057 93.0645 356 0.0000 3.428413 93.2919 357 0.0000 3.446364 93.7803 358 0.0000 3.460601 94.1678 359 0.0000 3.460971 94.1778 360 0.0000 3.464144 94.2641 361 0.0000 3.497839 95.1810 362 0.0000 3.506124 95.4065 363 0.0000 3.526212 95.9531 364 0.0000 3.531305 96.0917 365 0.0000 3.536377 96.2297 366 0.0000 3.545017 96.4648 367 0.0000 3.558118 96.8213 368 0.0000 3.566669 97.0540 369 0.0000 3.568416 97.1015 370 0.0000 3.579120 97.3928 371 0.0000 3.580521 97.4309 372 0.0000 3.621605 98.5489 373 0.0000 3.647850 99.2630 374 0.0000 3.685053 100.2754 375 0.0000 3.707072 100.8746 376 0.0000 3.707749 100.8930 377 0.0000 3.744658 101.8973 378 0.0000 3.769806 102.5816 379 0.0000 3.777250 102.7842 380 0.0000 3.780095 102.8616 381 0.0000 3.838717 104.4568 382 0.0000 3.839152 104.4686 383 0.0000 3.840889 104.5159 384 0.0000 3.879272 105.5604 385 0.0000 3.886029 105.7442 386 0.0000 3.901706 106.1708 387 0.0000 3.949703 107.4769 388 0.0000 3.961936 107.8097 389 0.0000 3.983081 108.3851 390 0.0000 4.001914 108.8976 391 0.0000 4.019660 109.3805 392 0.0000 4.024289 109.5065 393 0.0000 4.040595 109.9502 394 0.0000 4.041164 109.9657 395 0.0000 4.063504 110.5736 396 0.0000 4.071972 110.8040 397 0.0000 4.099062 111.5411 398 0.0000 4.124655 112.2376 399 0.0000 4.124925 112.2449 400 0.0000 4.131646 112.4278 401 0.0000 4.151350 112.9640 402 0.0000 4.159252 113.1790 403 0.0000 4.176850 113.6579 404 0.0000 4.186111 113.9099 405 0.0000 4.188707 113.9805 406 0.0000 4.225924 114.9932 407 0.0000 4.250823 115.6708 408 0.0000 4.265815 116.0787 409 0.0000 4.274360 116.3112 410 0.0000 4.277447 116.3953 411 0.0000 4.285404 116.6118 412 0.0000 4.337158 118.0201 413 0.0000 4.396754 119.6417 414 0.0000 4.423226 120.3621 415 0.0000 4.427130 120.4683 416 0.0000 4.436503 120.7234 417 0.0000 4.459966 121.3618 418 0.0000 4.526961 123.1849 419 0.0000 4.554371 123.9307 420 0.0000 4.618494 125.6756 421 0.0000 4.630008 125.9889 422 0.0000 4.630867 126.0123 423 0.0000 4.636410 126.1631 424 0.0000 4.697585 127.8278 425 0.0000 4.702368 127.9579 426 0.0000 4.734726 128.8385 427 0.0000 4.747359 129.1822 428 0.0000 4.768206 129.7495 429 0.0000 4.774009 129.9074 430 0.0000 4.807294 130.8131 431 0.0000 4.840416 131.7144 432 0.0000 4.871895 132.5710 433 0.0000 4.942489 134.4920 434 0.0000 4.949043 134.6703 435 0.0000 4.998516 136.0165 436 0.0000 5.023656 136.7006 437 0.0000 5.075353 138.1074 438 0.0000 5.196856 141.4136 439 0.0000 5.205997 141.6624 440 0.0000 5.230952 142.3414 441 0.0000 5.284254 143.7919 442 0.0000 5.311898 144.5441 443 0.0000 5.420679 147.5042 444 0.0000 5.428772 147.7244 445 0.0000 5.475497 148.9959 446 0.0000 5.539918 150.7488 447 0.0000 5.649174 153.7218 448 0.0000 5.701135 155.1358 449 0.0000 6.021276 163.8472 450 0.0000 21.809209 593.4588 451 0.0000 22.440731 610.6433 452 0.0000 22.504937 612.3905 453 0.0000 22.536895 613.2601 454 0.0000 22.580098 614.4357 455 0.0000 22.603541 615.0736 456 0.0000 22.637519 615.9982 457 0.0000 22.703907 617.8047 458 0.0000 22.926736 623.8682 459 0.0000 22.928538 623.9172 460 0.0000 23.139813 629.6663 461 0.0000 23.487374 639.1239 462 0.0000 23.632780 643.0806 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.160763 0.000011 1 H : 0.159538 0.000015 2 C : 0.005208 -0.022105 3 C : 0.038642 0.128265 4 C : 0.026751 0.127556 5 C : 0.246854 0.139212 6 C : -0.253947 0.065237 7 C : -0.098543 -0.009427 8 C : -0.015709 0.250788 9 C : -0.252092 -0.046691 10 C : -0.243143 -0.046750 11 C : -0.037003 0.251328 12 C : -0.082892 -0.010737 13 C : -0.250112 0.066013 14 C : 0.231480 0.137660 15 H : 0.171604 -0.004849 16 H : 0.163959 0.000129 17 H : 0.175500 -0.012621 18 H : 0.167978 0.002107 19 H : 0.161418 0.000127 20 H : 0.172763 -0.004802 21 H : 0.169183 0.002116 22 H : 0.181800 -0.012581 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.817148 s : 0.817148 pz : 0.009677 p : 0.022089 px : 0.004179 py : 0.008233 1 H s : 0.818341 s : 0.818341 pz : 0.009883 p : 0.022120 px : 0.004187 py : 0.008050 2 C s : 2.907113 s : 2.907113 pz : 1.078924 p : 2.993473 px : 0.916221 py : 0.998328 dz2 : 0.003113 d : 0.088626 dxz : 0.018906 dyz : 0.021443 dx2y2 : 0.028929 dxy : 0.016235 f0 : 0.000555 f : 0.005580 f+1 : 0.000108 f-1 : 0.001196 f+2 : 0.000206 f-2 : 0.000863 f+3 : 0.001629 f-3 : 0.001021 3 C s : 3.327198 s : 3.327198 pz : 0.838351 p : 2.470193 px : 0.823148 py : 0.808694 dz2 : 0.006261 d : 0.153606 dxz : 0.027439 dyz : 0.021395 dx2y2 : 0.046018 dxy : 0.052494 f0 : 0.001672 f : 0.010361 f+1 : 0.000648 f-1 : 0.000598 f+2 : 0.001052 f-2 : 0.001082 f+3 : 0.003154 f-3 : 0.002156 4 C s : 3.311752 s : 3.311752 pz : 0.839567 p : 2.501242 px : 0.799169 py : 0.862507 dz2 : 0.005473 d : 0.149959 dxz : 0.026962 dyz : 0.021724 dx2y2 : 0.046989 dxy : 0.048811 f0 : 0.001683 f : 0.010297 f+1 : 0.000608 f-1 : 0.000650 f+2 : 0.000988 f-2 : 0.001145 f+3 : 0.001875 f-3 : 0.003347 5 C s : 3.283397 s : 3.283397 pz : 0.861830 p : 2.307135 px : 0.672781 py : 0.772524 dz2 : 0.004635 d : 0.152326 dxz : 0.026350 dyz : 0.023057 dx2y2 : 0.047949 dxy : 0.050335 f0 : 0.001798 f : 0.010288 f+1 : 0.000627 f-1 : 0.000601 f+2 : 0.000868 f-2 : 0.000959 f+3 : 0.002397 f-3 : 0.003038 6 C s : 3.341648 s : 3.341648 pz : 0.911576 p : 2.810675 px : 0.934708 py : 0.964390 dz2 : 0.004396 d : 0.094534 dxz : 0.019669 dyz : 0.006557 dx2y2 : 0.037168 dxy : 0.026744 f0 : 0.001470 f : 0.007090 f+1 : 0.000491 f-1 : 0.000695 f+2 : 0.000338 f-2 : 0.000824 f+3 : 0.001815 f-3 : 0.001457 7 C s : 3.198246 s : 3.198246 pz : 0.917966 p : 2.798915 px : 0.944304 py : 0.936645 dz2 : 0.005071 d : 0.094113 dxz : 0.012161 dyz : 0.011929 dx2y2 : 0.020258 dxy : 0.044694 f0 : 0.001583 f : 0.007269 f+1 : 0.000592 f-1 : 0.000602 f+2 : 0.000906 f-2 : 0.000225 f+3 : 0.001838 f-3 : 0.001524 8 C s : 3.159524 s : 3.159524 pz : 0.821772 p : 2.751539 px : 0.978423 py : 0.951344 dz2 : 0.004148 d : 0.097509 dxz : 0.007783 dyz : 0.021083 dx2y2 : 0.037830 dxy : 0.026666 f0 : 0.001365 f : 0.007136 f+1 : 0.000624 f-1 : 0.000575 f+2 : 0.000430 f-2 : 0.000893 f+3 : 0.001648 f-3 : 0.001600 9 C s : 3.270404 s : 3.270404 pz : 0.945766 p : 2.881834 px : 0.959085 py : 0.976983 dz2 : 0.002578 d : 0.092699 dxz : 0.015877 dyz : 0.007080 dx2y2 : 0.037853 dxy : 0.029311 f0 : 0.001574 f : 0.007155 f+1 : 0.000593 f-1 : 0.000708 f+2 : 0.000376 f-2 : 0.000686 f+3 : 0.001675 f-3 : 0.001542 10 C s : 3.276510 s : 3.276510 pz : 0.945303 p : 2.865432 px : 0.950978 py : 0.969151 dz2 : 0.003090 d : 0.093964 dxz : 0.014923 dyz : 0.008284 dx2y2 : 0.030852 dxy : 0.036814 f0 : 0.001591 f : 0.007237 f+1 : 0.000579 f-1 : 0.000679 f+2 : 0.000627 f-2 : 0.000438 f+3 : 0.000969 f-3 : 0.002354 11 C s : 3.214048 s : 3.214048 pz : 0.824542 p : 2.715939 px : 0.970591 py : 0.920805 dz2 : 0.005458 d : 0.099777 dxz : 0.006489 dyz : 0.022519 dx2y2 : 0.045199 dxy : 0.020112 f0 : 0.001375 f : 0.007239 f+1 : 0.000638 f-1 : 0.000516 f+2 : 0.000219 f-2 : 0.001112 f+3 : 0.001095 f-3 : 0.002284 12 C s : 3.184435 s : 3.184435 pz : 0.917605 p : 2.799381 px : 0.934967 py : 0.946809 dz2 : 0.004157 d : 0.091896 dxz : 0.014218 dyz : 0.009814 dx2y2 : 0.020779 dxy : 0.042928 f0 : 0.001575 f : 0.007180 f+1 : 0.000525 f-1 : 0.000664 f+2 : 0.000897 f-2 : 0.000243 f+3 : 0.001076 f-3 : 0.002201 13 C s : 3.283677 s : 3.283677 pz : 0.910444 p : 2.865052 px : 0.962244 py : 0.992363 dz2 : 0.003992 d : 0.094298 dxz : 0.018092 dyz : 0.008164 dx2y2 : 0.029407 dxy : 0.034644 f0 : 0.001480 f : 0.007085 f+1 : 0.000501 f-1 : 0.000721 f+2 : 0.000605 f-2 : 0.000543 f+3 : 0.001007 f-3 : 0.002227 14 C s : 3.315266 s : 3.315266 pz : 0.860674 p : 2.285369 px : 0.672637 py : 0.752058 dz2 : 0.005438 d : 0.157597 dxz : 0.023983 dyz : 0.025080 dx2y2 : 0.054143 dxy : 0.048953 f0 : 0.001796 f : 0.010288 f+1 : 0.000617 f-1 : 0.000588 f+2 : 0.000644 f-2 : 0.001161 f+3 : 0.001545 f-3 : 0.003937 15 H s : 0.806192 s : 0.806192 pz : 0.004359 p : 0.022204 px : 0.004123 py : 0.013722 16 H s : 0.813879 s : 0.813879 pz : 0.004515 p : 0.022162 px : 0.009262 py : 0.008385 17 H s : 0.802213 s : 0.802213 pz : 0.003945 p : 0.022287 px : 0.013762 py : 0.004580 18 H s : 0.809687 s : 0.809687 pz : 0.004489 p : 0.022336 px : 0.004282 py : 0.013564 19 H s : 0.816231 s : 0.816231 pz : 0.004503 p : 0.022351 px : 0.007481 py : 0.010367 20 H s : 0.805011 s : 0.805011 pz : 0.004365 p : 0.022225 px : 0.005318 py : 0.012542 21 H s : 0.808558 s : 0.808558 pz : 0.004491 p : 0.022259 px : 0.005442 py : 0.012325 22 H s : 0.796433 s : 0.796433 pz : 0.003935 p : 0.021767 px : 0.014052 py : 0.003780 SPIN 0 H s : 0.000028 s : 0.000028 pz : -0.000009 p : -0.000017 px : 0.000012 py : -0.000020 1 H s : 0.000032 s : 0.000032 pz : -0.000010 p : -0.000017 px : 0.000012 py : -0.000019 2 C s : -0.010772 s : -0.010772 pz : -0.003511 p : -0.015696 px : -0.006842 py : -0.005343 dz2 : 0.000099 d : 0.004058 dxz : 0.003956 dyz : 0.000021 dx2y2 : -0.000163 dxy : 0.000144 f0 : 0.000012 f : 0.000304 f+1 : -0.000001 f-1 : 0.000003 f+2 : 0.000008 f-2 : 0.000280 f+3 : 0.000005 f-3 : -0.000004 3 C s : -0.002613 s : -0.002613 pz : 0.120430 p : 0.129147 px : 0.008809 py : -0.000093 dz2 : -0.000370 d : 0.001846 dxz : -0.000586 dyz : 0.001878 dx2y2 : 0.000609 dxy : 0.000315 f0 : -0.000103 f : -0.000116 f+1 : -0.000080 f-1 : -0.000088 f+2 : 0.000155 f-2 : 0.000012 f+3 : -0.000003 f-3 : -0.000009 4 C s : -0.002714 s : -0.002714 pz : 0.119978 p : 0.128572 px : 0.009933 py : -0.001339 dz2 : -0.000369 d : 0.001812 dxz : -0.000465 dyz : 0.001738 dx2y2 : 0.000351 dxy : 0.000558 f0 : -0.000104 f : -0.000115 f+1 : -0.000079 f-1 : -0.000088 f+2 : 0.000102 f-2 : 0.000066 f+3 : -0.000007 f-3 : -0.000006 5 C s : 0.018686 s : 0.018686 pz : 0.106229 p : 0.111777 px : 0.001115 py : 0.004433 dz2 : -0.000246 d : 0.008550 dxz : 0.005471 dyz : 0.001397 dx2y2 : 0.000698 dxy : 0.001230 f0 : -0.000088 f : 0.000200 f+1 : -0.000073 f-1 : -0.000083 f+2 : 0.000329 f-2 : 0.000083 f+3 : 0.000004 f-3 : 0.000028 6 C s : -0.012912 s : -0.012912 pz : 0.076382 p : 0.076096 px : 0.001928 py : -0.002214 dz2 : -0.000223 d : 0.002034 dxz : 0.001667 dyz : 0.000447 dx2y2 : 0.000035 dxy : 0.000109 f0 : -0.000052 f : 0.000018 f+1 : -0.000054 f-1 : -0.000061 f+2 : 0.000018 f-2 : 0.000171 f+3 : 0.000005 f-3 : -0.000008 7 C s : 0.000857 s : 0.000857 pz : -0.006787 p : -0.016669 px : -0.003612 py : -0.006270 dz2 : 0.000069 d : 0.006002 dxz : 0.002576 dyz : 0.003378 dx2y2 : -0.000119 dxy : 0.000096 f0 : 0.000029 f : 0.000384 f+1 : -0.000005 f-1 : -0.000005 f+2 : 0.000325 f-2 : 0.000016 f+3 : 0.000008 f-3 : 0.000015 8 C s : 0.003495 s : 0.003495 pz : 0.221111 p : 0.247328 px : 0.014835 py : 0.011383 dz2 : -0.000907 d : 0.000419 dxz : -0.000176 dyz : 0.000199 dx2y2 : 0.000775 dxy : 0.000528 f0 : -0.000165 f : -0.000454 f+1 : -0.000158 f-1 : -0.000156 f+2 : 0.000048 f-2 : -0.000011 f+3 : -0.000005 f-3 : -0.000008 9 C s : 0.002310 s : 0.002310 pz : -0.042876 p : -0.057160 px : -0.008844 py : -0.005440 dz2 : 0.000257 d : 0.007610 dxz : 0.006801 dyz : 0.000408 dx2y2 : 0.000000 dxy : 0.000145 f0 : 0.000063 f : 0.000548 f+1 : 0.000020 f-1 : 0.000023 f+2 : 0.000066 f-2 : 0.000350 f+3 : 0.000015 f-3 : 0.000012 10 C s : 0.002048 s : 0.002048 pz : -0.042942 p : -0.056943 px : -0.007543 py : -0.006459 dz2 : 0.000255 d : 0.007598 dxz : 0.005899 dyz : 0.001313 dx2y2 : 0.000002 dxy : 0.000128 f0 : 0.000062 f : 0.000548 f+1 : 0.000021 f-1 : 0.000022 f+2 : 0.000196 f-2 : 0.000219 f+3 : 0.000009 f-3 : 0.000019 11 C s : 0.004119 s : 0.004119 pz : 0.221052 p : 0.247237 px : 0.015169 py : 0.011015 dz2 : -0.000919 d : 0.000422 dxz : -0.000153 dyz : 0.000165 dx2y2 : 0.000861 dxy : 0.000467 f0 : -0.000163 f : -0.000450 f+1 : -0.000158 f-1 : -0.000154 f+2 : 0.000048 f-2 : -0.000011 f+3 : -0.000013 f-3 : 0.000002 12 C s : 0.000407 s : 0.000407 pz : -0.007481 p : -0.017453 px : -0.004571 py : -0.005402 dz2 : 0.000070 d : 0.005927 dxz : 0.003714 dyz : 0.002183 dx2y2 : -0.000117 dxy : 0.000077 f0 : 0.000029 f : 0.000382 f+1 : -0.000005 f-1 : -0.000004 f+2 : 0.000247 f-2 : 0.000092 f+3 : 0.000003 f-3 : 0.000020 13 C s : -0.012374 s : -0.012374 pz : 0.076727 p : 0.076339 px : 0.003697 py : -0.004085 dz2 : -0.000222 d : 0.002031 dxz : 0.001176 dyz : 0.000922 dx2y2 : 0.000101 dxy : 0.000055 f0 : -0.000053 f : 0.000017 f+1 : -0.000053 f-1 : -0.000063 f+2 : 0.000074 f-2 : 0.000113 f+3 : 0.000003 f-3 : -0.000005 14 C s : 0.018624 s : 0.018624 pz : 0.105337 p : 0.110181 px : 0.000932 py : 0.003912 dz2 : -0.000242 d : 0.008650 dxz : 0.005821 dyz : 0.001117 dx2y2 : 0.000330 dxy : 0.001623 f0 : -0.000086 f : 0.000205 f+1 : -0.000073 f-1 : -0.000083 f+2 : 0.000354 f-2 : 0.000060 f+3 : -0.000001 f-3 : 0.000033 15 H s : -0.005260 s : -0.005260 pz : 0.000381 p : 0.000411 px : -0.000017 py : 0.000046 16 H s : 0.000194 s : 0.000194 pz : -0.000042 p : -0.000065 px : -0.000012 py : -0.000011 17 H s : -0.013931 s : -0.013931 pz : 0.001231 p : 0.001310 px : 0.000074 py : 0.000005 18 H s : 0.002376 s : 0.002376 pz : -0.000235 p : -0.000268 px : -0.000035 py : 0.000002 19 H s : 0.000195 s : 0.000195 pz : -0.000044 p : -0.000068 px : -0.000021 py : -0.000003 20 H s : -0.005215 s : -0.005215 pz : 0.000384 p : 0.000413 px : -0.000011 py : 0.000040 21 H s : 0.002382 s : 0.002382 pz : -0.000235 p : -0.000266 px : -0.000030 py : -0.000000 22 H s : -0.013881 s : -0.013881 pz : 0.001228 p : 0.001300 px : 0.000074 py : -0.000002 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.183999 -0.000139 1 H : 0.183997 -0.000139 2 C : -0.121898 0.009657 3 C : -0.032875 0.101573 4 C : -0.033595 0.101311 5 C : -0.013371 0.114081 6 C : -0.047003 0.073865 7 C : -0.096518 0.022670 8 C : -0.035456 0.188576 9 C : -0.074297 -0.003062 10 C : -0.074496 -0.003135 11 C : -0.036927 0.188247 12 C : -0.096476 0.022144 13 C : -0.046324 0.074076 14 C : -0.013346 0.113454 15 H : 0.170204 -0.000568 16 H : 0.167639 -0.000206 17 H : 0.169345 -0.000663 18 H : 0.169868 -0.000152 19 H : 0.167363 -0.000206 20 H : 0.169765 -0.000567 21 H : 0.170076 -0.000150 22 H : 0.170326 -0.000666 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.754388 s : 0.754388 pz : 0.029049 p : 0.061613 px : 0.011846 py : 0.020718 1 H s : 0.754392 s : 0.754392 pz : 0.029573 p : 0.061611 px : 0.011852 py : 0.020186 2 C s : 2.743226 s : 2.743226 pz : 1.029119 p : 2.980726 px : 0.961014 py : 0.990593 dz2 : 0.037841 d : 0.357097 dxz : 0.048584 dyz : 0.087679 dx2y2 : 0.090408 dxy : 0.092586 f0 : 0.003263 f : 0.040848 f+1 : 0.003293 f-1 : 0.004625 f+2 : 0.003361 f-2 : 0.005384 f+3 : 0.012427 f-3 : 0.008496 3 C s : 2.698654 s : 2.698654 pz : 0.759530 p : 2.747991 px : 1.011738 py : 0.976724 dz2 : 0.035559 d : 0.526473 dxz : 0.084033 dyz : 0.062564 dx2y2 : 0.167876 dxy : 0.176441 f0 : 0.004114 f : 0.059758 f+1 : 0.004504 f-1 : 0.003688 f+2 : 0.006894 f-2 : 0.006393 f+3 : 0.020259 f-3 : 0.013907 4 C s : 2.698469 s : 2.698469 pz : 0.760022 p : 2.748709 px : 1.018512 py : 0.970175 dz2 : 0.035554 d : 0.526601 dxz : 0.083211 dyz : 0.063267 dx2y2 : 0.160296 dxy : 0.184272 f0 : 0.004115 f : 0.059815 f+1 : 0.004583 f-1 : 0.003601 f+2 : 0.006249 f-2 : 0.007055 f+3 : 0.012891 f-3 : 0.021320 5 C s : 2.684480 s : 2.684480 pz : 0.770840 p : 2.746262 px : 0.980045 py : 0.995376 dz2 : 0.036769 d : 0.522721 dxz : 0.067964 dyz : 0.070406 dx2y2 : 0.183365 dxy : 0.164218 f0 : 0.003964 f : 0.059908 f+1 : 0.004301 f-1 : 0.004058 f+2 : 0.006119 f-2 : 0.005829 f+3 : 0.015830 f-3 : 0.019808 6 C s : 2.759323 s : 2.759323 pz : 0.829343 p : 2.873671 px : 1.048458 py : 0.995870 dz2 : 0.025143 d : 0.371020 dxz : 0.063075 dyz : 0.016044 dx2y2 : 0.143697 dxy : 0.123062 f0 : 0.003235 f : 0.042988 f+1 : 0.004289 f-1 : 0.003276 f+2 : 0.002453 f-2 : 0.005610 f+3 : 0.013017 f-3 : 0.011106 7 C s : 2.766064 s : 2.766064 pz : 0.845714 p : 2.910680 px : 1.038888 py : 1.026078 dz2 : 0.025881 d : 0.376572 dxz : 0.036888 dyz : 0.038945 dx2y2 : 0.106847 dxy : 0.168011 f0 : 0.003300 f : 0.043201 f+1 : 0.003836 f-1 : 0.003818 f+2 : 0.006274 f-2 : 0.001448 f+3 : 0.012995 f-3 : 0.011530 8 C s : 2.775537 s : 2.775537 pz : 0.757998 p : 2.831841 px : 1.010752 py : 1.063092 dz2 : 0.025670 d : 0.386141 dxz : 0.018317 dyz : 0.072757 dx2y2 : 0.150634 dxy : 0.118762 f0 : 0.002947 f : 0.041937 f+1 : 0.003018 f-1 : 0.004198 f+2 : 0.002881 f-2 : 0.005792 f+3 : 0.012011 f-3 : 0.011090 9 C s : 2.757033 s : 2.757033 pz : 0.860851 p : 2.906139 px : 1.042769 py : 1.002520 dz2 : 0.025494 d : 0.367881 dxz : 0.052975 dyz : 0.016732 dx2y2 : 0.149894 dxy : 0.122785 f0 : 0.003370 f : 0.043244 f+1 : 0.004434 f-1 : 0.003281 f+2 : 0.002515 f-2 : 0.004890 f+3 : 0.012705 f-3 : 0.012048 10 C s : 2.757383 s : 2.757383 pz : 0.860986 p : 2.906372 px : 1.037361 py : 1.008025 dz2 : 0.025525 d : 0.367587 dxz : 0.048082 dyz : 0.021702 dx2y2 : 0.128255 dxy : 0.144023 f0 : 0.003368 f : 0.043154 f+1 : 0.004307 f-1 : 0.003400 f+2 : 0.004292 f-2 : 0.003105 f+3 : 0.008850 f-3 : 0.015831 11 C s : 2.776319 s : 2.776319 pz : 0.759088 p : 2.833050 px : 1.006407 py : 1.067554 dz2 : 0.025727 d : 0.385674 dxz : 0.013566 dyz : 0.077429 dx2y2 : 0.165369 dxy : 0.103583 f0 : 0.002949 f : 0.041883 f+1 : 0.002924 f-1 : 0.004305 f+2 : 0.001417 f-2 : 0.007257 f+3 : 0.008084 f-3 : 0.014947 12 C s : 2.765788 s : 2.765788 pz : 0.845611 p : 2.910461 px : 1.050054 py : 1.014796 dz2 : 0.025872 d : 0.376946 dxz : 0.045881 dyz : 0.029968 dx2y2 : 0.108097 dxy : 0.167127 f0 : 0.003306 f : 0.043281 f+1 : 0.004095 f-1 : 0.003555 f+2 : 0.006090 f-2 : 0.001649 f+3 : 0.008830 f-3 : 0.015756 13 C s : 2.758847 s : 2.758847 pz : 0.828990 p : 2.873576 px : 1.049697 py : 0.994889 dz2 : 0.025130 d : 0.370924 dxz : 0.057463 dyz : 0.021690 dx2y2 : 0.122027 dxy : 0.144614 f0 : 0.003240 f : 0.042977 f+1 : 0.004166 f-1 : 0.003388 f+2 : 0.004458 f-2 : 0.003604 f+3 : 0.008961 f-3 : 0.015160 14 C s : 2.684364 s : 2.684364 pz : 0.770929 p : 2.746257 px : 0.973864 py : 1.001464 dz2 : 0.036800 d : 0.522788 dxz : 0.062245 dyz : 0.076141 dx2y2 : 0.179494 dxy : 0.168108 f0 : 0.003978 f : 0.059937 f+1 : 0.004123 f-1 : 0.004242 f+2 : 0.004801 f-2 : 0.007158 f+3 : 0.010443 f-3 : 0.025192 15 H s : 0.767925 s : 0.767925 pz : 0.012303 p : 0.061871 px : 0.012064 py : 0.037504 16 H s : 0.771045 s : 0.771045 pz : 0.012294 p : 0.061316 px : 0.025621 py : 0.023401 17 H s : 0.769570 s : 0.769570 pz : 0.010830 p : 0.061085 px : 0.037335 py : 0.012920 18 H s : 0.768679 s : 0.768679 pz : 0.012602 p : 0.061452 px : 0.012198 py : 0.036652 19 H s : 0.771352 s : 0.771352 pz : 0.012304 p : 0.061284 px : 0.020438 py : 0.028542 20 H s : 0.768331 s : 0.768331 pz : 0.012301 p : 0.061904 px : 0.015228 py : 0.034375 21 H s : 0.768485 s : 0.768485 pz : 0.012588 p : 0.061439 px : 0.015566 py : 0.033285 22 H s : 0.768547 s : 0.768547 pz : 0.010835 p : 0.061127 px : 0.039254 py : 0.011038 SPIN 0 H s : -0.000031 s : -0.000031 pz : -0.000013 p : -0.000107 px : -0.000029 py : -0.000065 1 H s : -0.000031 s : -0.000031 pz : -0.000014 p : -0.000108 px : -0.000029 py : -0.000065 2 C s : -0.000738 s : -0.000738 pz : -0.001222 p : -0.005989 px : -0.003296 py : -0.001471 dz2 : 0.000121 d : 0.014399 dxz : 0.012479 dyz : 0.001168 dx2y2 : 0.000010 dxy : 0.000621 f0 : 0.000125 f : 0.001985 f+1 : 0.000008 f-1 : -0.000002 f+2 : 0.000063 f-2 : 0.001682 f+3 : 0.000031 f-3 : 0.000079 3 C s : 0.002197 s : 0.002197 pz : 0.094925 p : 0.097789 px : 0.002140 py : 0.000725 dz2 : -0.000356 d : 0.001267 dxz : -0.002606 dyz : 0.004979 dx2y2 : -0.000236 dxy : -0.000514 f0 : -0.000219 f : 0.000320 f+1 : -0.000089 f-1 : -0.000106 f+2 : 0.000910 f-2 : -0.000053 f+3 : -0.000075 f-3 : -0.000049 4 C s : 0.002193 s : 0.002193 pz : 0.094712 p : 0.097582 px : 0.001961 py : 0.000909 dz2 : -0.000354 d : 0.001219 dxz : -0.002182 dyz : 0.004510 dx2y2 : -0.000335 dxy : -0.000419 f0 : -0.000219 f : 0.000317 f+1 : -0.000088 f-1 : -0.000106 f+2 : 0.000579 f-2 : 0.000275 f+3 : -0.000046 f-3 : -0.000078 5 C s : 0.001331 s : 0.001331 pz : 0.087440 p : 0.087249 px : 0.000229 py : -0.000421 dz2 : -0.000241 d : 0.023036 dxz : 0.017996 dyz : 0.004323 dx2y2 : 0.000604 dxy : 0.000354 f0 : -0.000065 f : 0.002465 f+1 : -0.000074 f-1 : -0.000097 f+2 : 0.002263 f-2 : 0.000365 f+3 : 0.000052 f-3 : 0.000021 6 C s : 0.001172 s : 0.001172 pz : 0.063840 p : 0.064720 px : 0.000329 py : 0.000551 dz2 : -0.000295 d : 0.007099 dxz : 0.006682 dyz : 0.001178 dx2y2 : -0.000511 dxy : 0.000044 f0 : -0.000084 f : 0.000873 f+1 : -0.000061 f-1 : -0.000070 f+2 : 0.000105 f-2 : 0.001043 f+3 : -0.000016 f-3 : -0.000043 7 C s : -0.000825 s : -0.000825 pz : -0.000043 p : -0.003658 px : -0.000905 py : -0.002709 dz2 : 0.000069 d : 0.024397 dxz : 0.010439 dyz : 0.012707 dx2y2 : 0.000687 dxy : 0.000495 f0 : 0.000242 f : 0.002756 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.002255 f-2 : 0.000104 f+3 : 0.000062 f-3 : 0.000086 8 C s : 0.004609 s : 0.004609 pz : 0.182880 p : 0.190175 px : 0.003847 py : 0.003448 dz2 : -0.000814 d : -0.004980 dxz : -0.001226 dyz : -0.002011 dx2y2 : -0.000454 dxy : -0.000475 f0 : -0.000421 f : -0.001228 f+1 : -0.000166 f-1 : -0.000193 f+2 : -0.000007 f-2 : -0.000280 f+3 : -0.000075 f-3 : -0.000085 9 C s : -0.001596 s : -0.001596 pz : -0.028709 p : -0.033785 px : -0.003140 py : -0.001937 dz2 : 0.000205 d : 0.028774 dxz : 0.024461 dyz : 0.002683 dx2y2 : 0.000571 dxy : 0.000854 f0 : 0.000358 f : 0.003546 f+1 : 0.000031 f-1 : 0.000033 f+2 : 0.000561 f-2 : 0.002367 f+3 : 0.000102 f-3 : 0.000094 10 C s : -0.001597 s : -0.001597 pz : -0.028712 p : -0.033781 px : -0.002757 py : -0.002312 dz2 : 0.000207 d : 0.028713 dxz : 0.021387 dyz : 0.005695 dx2y2 : 0.000655 dxy : 0.000770 f0 : 0.000357 f : 0.003529 f+1 : 0.000031 f-1 : 0.000033 f+2 : 0.001469 f-2 : 0.001444 f+3 : 0.000119 f-3 : 0.000076 11 C s : 0.004597 s : 0.004597 pz : 0.182590 p : 0.189885 px : 0.003800 py : 0.003495 dz2 : -0.000816 d : -0.005005 dxz : -0.001063 dyz : -0.002194 dx2y2 : -0.000491 dxy : -0.000440 f0 : -0.000421 f : -0.001231 f+1 : -0.000165 f-1 : -0.000195 f+2 : 0.000003 f-2 : -0.000293 f+3 : -0.000119 f-3 : -0.000041 12 C s : -0.000838 s : -0.000838 pz : -0.000550 p : -0.004177 px : -0.001269 py : -0.002358 dz2 : 0.000070 d : 0.024397 dxz : 0.014493 dyz : 0.008649 dx2y2 : 0.000563 dxy : 0.000623 f0 : 0.000244 f : 0.002762 f+1 : 0.000005 f-1 : 0.000003 f+2 : 0.001856 f-2 : 0.000506 f+3 : 0.000077 f-3 : 0.000072 13 C s : 0.001186 s : 0.001186 pz : 0.064137 p : 0.065050 px : 0.000687 py : 0.000227 dz2 : -0.000296 d : 0.006984 dxz : 0.005214 dyz : 0.002540 dx2y2 : -0.000384 dxy : -0.000090 f0 : -0.000086 f : 0.000856 f+1 : -0.000059 f-1 : -0.000073 f+2 : 0.000491 f-2 : 0.000643 f+3 : -0.000002 f-3 : -0.000059 14 C s : 0.001310 s : 0.001310 pz : 0.086724 p : 0.086493 px : 0.000138 py : -0.000370 dz2 : -0.000239 d : 0.023170 dxz : 0.018815 dyz : 0.003623 dx2y2 : 0.000537 dxy : 0.000434 f0 : -0.000062 f : 0.002481 f+1 : -0.000072 f-1 : -0.000098 f+2 : 0.002255 f-2 : 0.000385 f+3 : 0.000026 f-3 : 0.000048 15 H s : -0.002028 s : -0.002028 pz : 0.001216 p : 0.001460 px : -0.000013 py : 0.000258 16 H s : -0.000071 s : -0.000071 pz : -0.000040 p : -0.000135 px : -0.000045 py : -0.000050 17 H s : -0.005139 s : -0.005139 pz : 0.003668 p : 0.004475 px : 0.000726 py : 0.000082 18 H s : 0.000710 s : 0.000710 pz : -0.000628 p : -0.000862 px : -0.000097 py : -0.000138 19 H s : -0.000058 s : -0.000058 pz : -0.000051 p : -0.000148 px : -0.000057 py : -0.000039 20 H s : -0.002035 s : -0.002035 pz : 0.001221 p : 0.001468 px : 0.000021 py : 0.000226 21 H s : 0.000712 s : 0.000712 pz : -0.000628 p : -0.000862 px : -0.000103 py : -0.000132 22 H s : -0.005129 s : -0.005129 pz : 0.003659 p : 0.004463 px : 0.000772 py : 0.000032 ***************************** * 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 0.8392 1.0000 0.1608 0.9647 0.9647 0.0000 1 H 0.8405 1.0000 0.1595 0.9651 0.9651 0.0000 2 C 5.9948 6.0000 0.0052 3.8651 3.8648 0.0002 3 C 5.9614 6.0000 0.0386 3.8860 3.8706 0.0154 4 C 5.9732 6.0000 0.0268 3.8848 3.8695 0.0153 5 C 5.7531 6.0000 0.2469 3.4292 3.4146 0.0145 6 C 6.2539 6.0000 -0.2539 3.8325 3.8254 0.0070 7 C 6.0985 6.0000 -0.0985 3.8761 3.8752 0.0008 8 C 6.0157 6.0000 -0.0157 3.8094 3.7597 0.0496 9 C 6.2521 6.0000 -0.2521 3.8664 3.8641 0.0023 10 C 6.2431 6.0000 -0.2431 3.8586 3.8563 0.0023 11 C 6.0370 6.0000 -0.0370 3.7851 3.7355 0.0496 12 C 6.0829 6.0000 -0.0829 3.8634 3.8626 0.0008 13 C 6.2501 6.0000 -0.2501 3.8778 3.8708 0.0071 14 C 5.7685 6.0000 0.2315 3.4761 3.4618 0.0143 15 H 0.8284 1.0000 0.1716 0.9596 0.9596 0.0000 16 H 0.8360 1.0000 0.1640 0.9572 0.9572 -0.0000 17 H 0.8245 1.0000 0.1755 0.9475 0.9473 0.0002 18 H 0.8320 1.0000 0.1680 0.9567 0.9567 0.0000 19 H 0.8386 1.0000 0.1614 0.9571 0.9571 -0.0000 20 H 0.8272 1.0000 0.1728 0.9587 0.9587 0.0000 21 H 0.8308 1.0000 0.1692 0.9558 0.9558 0.0000 22 H 0.8182 1.0000 0.1818 0.9458 0.9456 0.0002 Mayer bond orders larger than 0.1 B( 0-H , 2-C ) : 0.8436 B( 1-H , 2-C ) : 0.8404 B( 2-C , 3-C ) : 1.0968 B( 2-C , 4-C ) : 1.0970 B( 3-C , 5-C ) : 1.1738 B( 3-C , 9-C ) : 1.3780 B( 4-C , 10-C ) : 1.3930 B( 4-C , 14-C ) : 1.1572 B( 5-C , 6-C ) : 1.1523 B( 5-C , 14-C ) : 1.1007 B( 6-C , 7-C ) : 1.4899 B( 6-C , 15-H ) : 1.0005 B( 7-C , 8-C ) : 1.2473 B( 7-C , 16-H ) : 0.9818 B( 8-C , 9-C ) : 1.3045 B( 8-C , 17-H ) : 0.9696 B( 9-C , 18-H ) : 1.0043 B( 10-C , 11-C ) : 1.2988 B( 10-C , 21-H ) : 0.9950 B( 11-C , 12-C ) : 1.2292 B( 11-C , 22-H ) : 0.9750 B( 12-C , 13-C ) : 1.5029 B( 12-C , 19-H ) : 0.9833 B( 13-C , 14-C ) : 1.2025 B( 13-C , 20-H ) : 0.9805 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 48 sec Total time .... 48.140 sec Sum of individual times .... 47.519 sec ( 98.7%) Fock matrix formation .... 45.507 sec ( 94.5%) Split-RI-J .... 3.756 sec ( 8.3% of F) Chain of spheres X .... 35.706 sec ( 78.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.739 sec ( 6.0% of F) Basis function eval. .... 0.388 sec ( 14.1% of XC) Density eval. .... 0.813 sec ( 29.7% of XC) XC-Functional eval. .... 0.039 sec ( 1.4% of XC) XC-Potential eval. .... 1.394 sec ( 50.9% of XC) Diagonalization .... 0.082 sec ( 0.2%) Density matrix formation .... 0.025 sec ( 0.1%) Population analysis .... 0.096 sec ( 0.2%) Initial guess .... 0.134 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.104 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.461 sec ( 1.0%) Grid generation .... 1.214 sec ( 2.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -500.269617123481 ------------------------- -------------------- *** 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 ... Flylium.gbw Electron density file ... Flylium.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.350824, 3.724220 0.007808) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.06237 0.63749 -0.01043 Nuclear contribution : -0.07675 -0.83468 0.01310 ----------------------------------------- Total Dipole Moment : -0.01438 -0.19718 0.00267 ----------------------------------------- Magnitude (a.u.) : 0.19773 Magnitude (Debye) : 0.50258 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.071428 0.020250 0.015823 Rotational constants in MHz : 2141.366887 607.071098 474.356988 Dipole components along the rotational axes: x,y,z [a.u.] : 0.004101 -0.197683 0.000584 x,y,z [Debye]: 0.010423 -0.502470 0.001485 ************************************************************ * 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 ... 23 Basis set dimensions ... 463 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 ( 62.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.4 sec) Transforming the overlap derivative matrices ... done ( 0.2 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 7.9 sec) Making the Q(x) pseudodensities ... done ( 0.4 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.1 sec) Calculating energy weighted overlap derivatives ... done ( 0.1 sec) Two electron integral derivatives (RI) ... done ( 136.2 sec) Exchange-correlation integral derivatives ... done ( 121.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.3 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 59.7 sec) XC Response fock operator R(S(x)) ... done ( 44.5 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 2.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.018703942239 CP-SCF ITERATION 2: 0.015277388874 CP-SCF ITERATION 3: 0.001318316633 CP-SCF ITERATION 4: 0.000247206564 CP-SCF ITERATION 5: 0.000057930784 CP-SCF ITERATION 6: 0.000010486445 CP-SCF ITERATION 7: 0.000003150974 CP-SCF ITERATION 8: 0.000000503328 CP-SCF ITERATION 9: 0.000000112320 CP-SCF ITERATION 10: 0.000000016445 CP-SCF ITERATION 11: 0.000000009846 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001163880767 CP-SCF ITERATION 2: 0.000157081000 CP-SCF ITERATION 3: 0.000016480884 CP-SCF ITERATION 4: 0.000001424137 CP-SCF ITERATION 5: 0.000000385933 CP-SCF ITERATION 6: 0.000000098005 CP-SCF ITERATION 7: 0.000000017066 CP-SCF ITERATION 8: 0.000000004886 ... done ( 699.6 sec) Forming perturbed density Hessian contributions ... done ( 0.2 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 ( 1.7 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 618.5 sec) Exchange-correlation Hessian ... done ( 35.0 sec) Dipol derivatives ... done ( 3.6 sec) Total SCF Hessian time: 0 days 0 hours 30 min 9 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1046.0 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: 67.31 cm**-1 7: 107.94 cm**-1 8: 208.25 cm**-1 9: 212.64 cm**-1 10: 233.04 cm**-1 11: 377.92 cm**-1 12: 416.60 cm**-1 13: 421.80 cm**-1 14: 431.70 cm**-1 15: 475.24 cm**-1 16: 496.95 cm**-1 17: 517.54 cm**-1 18: 604.01 cm**-1 19: 619.57 cm**-1 20: 642.38 cm**-1 21: 707.36 cm**-1 22: 742.97 cm**-1 23: 755.05 cm**-1 24: 804.05 cm**-1 25: 809.33 cm**-1 26: 843.32 cm**-1 27: 843.44 cm**-1 28: 874.25 cm**-1 29: 930.10 cm**-1 30: 966.56 cm**-1 31: 972.99 cm**-1 32: 990.95 cm**-1 33: 999.52 cm**-1 34: 1003.24 cm**-1 35: 1020.59 cm**-1 36: 1023.59 cm**-1 37: 1115.98 cm**-1 38: 1117.02 cm**-1 39: 1139.68 cm**-1 40: 1146.06 cm**-1 41: 1154.97 cm**-1 42: 1171.10 cm**-1 43: 1191.22 cm**-1 44: 1206.87 cm**-1 45: 1263.90 cm**-1 46: 1321.73 cm**-1 47: 1355.92 cm**-1 48: 1369.12 cm**-1 49: 1404.66 cm**-1 50: 1408.12 cm**-1 51: 1426.61 cm**-1 52: 1465.14 cm**-1 53: 1480.53 cm**-1 54: 1510.21 cm**-1 55: 1534.09 cm**-1 56: 1569.97 cm**-1 57: 1611.73 cm**-1 58: 1661.67 cm**-1 59: 3044.29 cm**-1 60: 3077.96 cm**-1 61: 3185.34 cm**-1 62: 3187.87 cm**-1 63: 3194.76 cm**-1 64: 3197.40 cm**-1 65: 3200.47 cm**-1 66: 3201.79 cm**-1 67: 3210.66 cm**-1 68: 3212.04 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 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0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.009977 0.063821 -0.038980 -0.011904 -0.172196 -0.024001 1 -0.116467 -0.000678 -0.364570 -0.136679 0.035604 -0.161743 2 0.281626 -0.007743 0.477798 0.005638 -0.024503 0.118117 3 0.009313 -0.063889 0.038840 -0.014196 0.172690 0.024171 4 0.122816 0.000370 0.376916 -0.130067 -0.037954 0.164875 5 0.278806 -0.007847 0.469035 0.005288 -0.023408 0.114290 6 -0.000221 -0.000008 -0.000146 -0.012809 0.000033 -0.000025 7 0.002109 -0.000010 0.002835 -0.133890 -0.001242 0.000039 8 0.187813 -0.003622 0.188153 0.003010 -0.008259 -0.010300 9 -0.000110 -0.000028 -0.000049 0.014313 0.000297 0.000162 10 0.000972 0.000663 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60 0.000104 -0.000007 -0.001314 0.317113 0.002600 -0.000218 61 0.002026 0.004062 0.000502 -0.114574 0.001791 0.004383 62 0.184749 0.364095 -0.000093 -0.000483 0.258425 0.375899 63 0.000112 0.000093 0.000912 -0.201953 -0.001686 0.000396 64 -0.002381 -0.003874 -0.001851 0.120355 0.002724 0.004355 65 -0.212337 -0.346798 -0.116850 -0.003427 0.152575 0.393413 66 0.000008 -0.000062 -0.000245 0.061019 0.000382 -0.000059 67 -0.004422 -0.001853 -0.000418 0.255728 -0.002513 -0.003075 68 -0.404522 -0.168444 0.059744 0.001132 -0.418232 -0.252343 12 13 14 15 16 17 0 0.050878 0.008110 -0.223633 0.014977 0.344255 -0.398191 1 0.319198 0.074721 0.064082 -0.035429 -0.032681 0.036948 2 -0.241166 -0.012318 -0.031432 0.023591 0.000185 -0.000187 3 -0.051967 0.005346 0.225501 -0.011987 0.342161 -0.397159 4 -0.326529 0.059437 -0.063941 0.035402 -0.032027 0.037767 5 -0.233689 -0.000490 -0.029598 0.022692 0.000484 -0.000404 6 -0.000162 0.006019 0.000394 0.000461 0.134432 -0.285952 7 -0.000574 0.059319 0.000128 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-0.001088 0.000144 0.000696 -0.000603 3 -0.039762 -0.000072 -0.000275 0.000579 -0.000204 0.000765 4 -0.421910 0.000797 -0.000968 0.000151 0.000998 -0.000602 5 0.558107 -0.000846 0.001089 -0.000117 -0.000731 0.000646 6 -0.000037 -0.000083 -0.000059 0.000039 -0.000056 0.000217 7 -0.001403 -0.000118 0.000163 -0.000002 -0.000069 0.000118 8 -0.091565 0.000001 -0.000005 0.000006 -0.000003 0.000006 9 -0.000007 -0.000040 0.001534 -0.001080 -0.000937 -0.001497 10 -0.000022 -0.000008 -0.000370 -0.000214 -0.000037 0.000353 11 -0.000692 -0.000000 0.000012 0.000001 -0.000004 -0.000005 12 -0.000006 0.001303 -0.000163 -0.000534 0.002242 -0.002972 13 0.000002 0.000060 0.000017 0.000183 -0.000299 -0.000325 14 -0.000698 0.000004 -0.000002 -0.000001 0.000003 0.000012 15 -0.000005 -0.000028 -0.000286 -0.001476 -0.000565 0.000240 16 -0.000001 -0.000122 -0.000540 -0.001063 -0.000150 0.000572 17 -0.000252 0.000002 0.000007 0.000015 0.000004 -0.000007 18 -0.000003 -0.000568 -0.003784 -0.013462 -0.005425 0.002025 19 -0.000005 0.002360 0.017774 0.057672 0.024638 -0.006234 20 -0.000012 -0.000028 -0.000193 -0.000627 -0.000259 0.000068 21 -0.000003 -0.001127 -0.022253 -0.022318 -0.016552 -0.011490 22 -0.000008 -0.001058 -0.018607 -0.023147 -0.015828 -0.009159 23 0.000001 0.000005 0.000156 0.000204 0.000140 0.000068 24 -0.000008 0.002196 0.062594 -0.012166 -0.000602 0.016995 25 -0.000011 -0.000649 -0.018080 0.005100 0.001453 -0.003051 26 -0.000013 0.000005 0.000269 -0.000073 -0.000018 0.000050 27 -0.000007 -0.000364 -0.013074 0.008617 0.005665 0.007775 28 -0.000000 0.001306 0.040691 -0.029558 -0.020370 -0.029919 29 0.000164 -0.000016 -0.000431 0.000310 0.000209 0.000309 30 -0.000013 -0.018390 0.001060 0.007514 -0.021804 0.023106 31 0.000011 -0.033080 0.001825 0.014844 -0.044579 0.049682 32 0.000173 0.000363 -0.000021 -0.000158 0.000485 -0.000540 33 -0.000005 0.070940 -0.003468 -0.004780 -0.006039 0.038660 34 0.000002 0.006634 -0.000317 -0.001382 0.002227 0.001281 35 -0.000013 -0.000065 0.000003 0.000017 -0.000030 -0.000002 36 -0.000000 -0.016547 0.000266 -0.010090 0.024060 0.001976 37 0.000009 0.019402 -0.000028 0.015406 -0.033306 -0.007226 38 0.000012 -0.000222 0.000001 -0.000185 0.000393 0.000085 39 -0.000002 -0.004151 -0.001074 -0.013426 0.015842 0.017463 40 0.000004 -0.010165 -0.002336 -0.030446 0.037453 0.038400 41 -0.000018 0.000122 0.000028 0.000349 -0.000435 -0.000449 42 -0.000007 -0.000065 -0.000027 -0.000676 0.000850 0.000608 43 0.000004 0.000388 0.000153 0.000968 -0.000499 -0.001421 44 -0.000241 -0.000002 -0.000003 -0.000013 0.000007 0.000019 45 -0.000002 0.006655 0.050471 0.162862 0.069735 -0.017195 46 -0.000004 -0.026807 -0.205939 -0.662752 -0.285423 0.067793 47 -0.000047 0.000281 0.002180 0.006976 0.003012 -0.000722 48 0.000000 0.013853 0.255890 0.280669 0.197901 0.125570 49 -0.000011 0.012574 0.230411 0.256652 0.180138 0.112661 50 -0.000252 -0.000106 -0.001833 -0.002056 -0.001429 -0.000895 51 -0.000016 -0.026047 -0.731527 0.146988 0.012178 -0.185937 52 -0.000007 0.007345 0.206338 -0.042816 -0.004666 0.050791 53 0.000266 -0.000118 -0.003137 0.000643 0.000066 -0.000771 54 -0.000005 0.004280 0.132202 -0.093273 -0.063359 -0.090667 55 -0.000050 -0.015485 -0.480557 0.341600 0.232735 0.335676 56 -0.000713 0.000159 0.005017 -0.003544 -0.002422 -0.003489 57 -0.000003 0.184507 -0.001199 0.130694 -0.289050 -0.047445 58 0.000010 -0.242078 0.001340 -0.174716 0.384138 0.067188 59 -0.000255 0.002886 -0.000014 0.002059 -0.004544 -0.000784 60 -0.000006 0.053056 0.012047 0.158262 -0.195269 -0.200013 61 -0.000006 0.117005 0.026280 0.347919 -0.430828 -0.439104 62 -0.000038 -0.001346 -0.000308 -0.004036 0.004954 0.005063 63 -0.000011 0.194478 -0.010655 -0.083183 0.245475 -0.265785 64 -0.000011 0.397657 -0.021843 -0.171498 0.507084 -0.551979 65 -0.000730 -0.004237 0.000230 0.001839 -0.005428 0.005927 66 0.000009 -0.824749 0.039916 0.056468 0.062381 -0.429494 67 0.000013 -0.072491 0.003527 0.005672 0.003022 -0.035888 68 0.000274 0.000468 -0.000023 -0.000043 -0.000009 0.000255 66 67 68 0 0.000540 0.000270 0.000061 1 0.001443 0.000228 0.000847 2 0.001600 0.000243 0.000701 3 0.000524 0.000269 0.000061 4 0.001400 0.000218 0.000837 5 -0.001617 -0.000238 -0.000732 6 0.000048 0.000049 -0.000007 7 -0.000317 -0.000047 -0.000104 8 0.000008 0.000003 0.000000 9 -0.002895 -0.000886 -0.000564 10 0.000874 -0.000031 -0.000193 11 -0.000012 0.000002 0.000002 12 0.001156 -0.000434 0.000588 13 0.000175 0.000104 -0.000375 14 -0.000003 0.000000 0.000004 15 0.000680 -0.001194 -0.001005 16 0.001068 -0.000949 -0.000457 17 -0.000013 0.000012 0.000004 18 0.009191 -0.010465 -0.008464 19 -0.035148 0.030793 0.026877 20 0.000377 -0.000329 -0.000282 21 -0.007452 0.045294 0.028704 22 -0.002867 0.039626 0.024865 23 0.000011 -0.000323 -0.000198 24 0.042125 0.025819 0.015256 25 -0.009078 -0.008847 -0.005385 26 0.000152 0.000127 0.000079 27 0.013862 0.002902 0.001644 28 -0.055422 -0.013715 -0.008294 29 0.000575 0.000140 0.000085 30 -0.008216 0.002683 -0.003560 31 -0.018152 0.006456 -0.008979 32 0.000199 -0.000069 0.000094 33 -0.017749 0.014895 -0.019623 34 -0.001021 0.002482 -0.003427 35 0.000004 -0.000025 0.000032 36 -0.005687 0.025544 -0.035193 37 0.009848 -0.032285 0.044078 38 -0.000121 0.000376 -0.000514 39 -0.009231 -0.011812 0.020747 40 -0.020759 -0.021184 0.038996 41 0.000238 0.000247 -0.000456 42 -0.000243 -0.000631 0.001288 43 0.000470 0.000950 -0.001207 44 -0.000007 -0.000011 0.000016 45 -0.099016 0.085788 0.075164 46 0.401004 -0.339844 -0.299937 47 -0.004235 0.003586 0.003169 48 0.063663 -0.495099 -0.311187 49 0.054301 -0.449200 -0.282014 50 -0.000411 0.003554 0.002235 51 -0.465360 -0.286667 -0.168519 52 0.128533 0.082453 0.048587 53 -0.001928 -0.001229 -0.000719 54 -0.165775 -0.038329 -0.023288 55 0.616106 0.145854 0.088198 56 -0.006404 -0.001508 -0.000910 57 0.077806 -0.275465 0.376013 58 -0.105192 0.365199 -0.497953 59 0.001231 -0.004314 0.005879 60 0.108673 0.110076 -0.202858 61 0.239150 0.238164 -0.440333 62 -0.002750 -0.002748 0.005054 63 0.095739 -0.031851 0.044348 64 0.199335 -0.067473 0.093540 65 -0.002138 0.000724 -0.001006 66 0.197417 -0.162425 0.212457 67 0.016864 -0.015550 0.020447 68 -0.000125 0.000125 -0.000169 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 67.31 1.088357 ( -0.034437 -0.006349 -1.042656) 7: 107.94 0.006038 ( -0.008010 -0.012113 -0.076334) 8: 208.25 12.446456 ( 0.028083 0.024263 3.527758) 9: 212.64 1.849838 ( 0.113895 1.355294 0.006731) 10: 233.04 0.062331 ( 0.002037 0.005236 -0.249598) 11: 377.92 9.451984 ( -0.000514 0.048350 3.074028) 12: 416.60 12.541604 ( -0.010520 -0.013683 -3.541371) 13: 421.80 2.224487 ( -0.139200 -1.484604 -0.032566) 14: 431.70 0.138923 ( -0.016459 -0.041521 -0.370038) 15: 475.24 0.028579 ( -0.010002 0.017706 0.167827) 16: 496.95 0.003085 ( -0.032902 0.017371 0.041239) 17: 517.54 0.005567 ( -0.070366 -0.004576 -0.024391) 18: 604.01 97.275783 ( 9.815057 -0.969577 0.019113) 19: 619.57 1.610234 ( 0.459066 1.182943 -0.011773) 20: 642.38 31.834192 ( 0.058154 0.059954 5.641561) 21: 707.36 1.054230 ( -0.012929 0.031653 -1.026188) 22: 742.97 0.366482 ( -0.151325 -0.582841 -0.062279) 23: 755.05 153.776335 ( -0.116177 -0.147622 -12.399236) 24: 804.05 1.648216 ( -1.272599 0.164302 0.041390) 25: 809.33 0.427075 ( -0.026037 0.022390 0.652607) 26: 843.32 0.113144 ( -0.033186 -0.334710 -0.003483) 27: 843.44 0.015385 ( -0.023643 -0.108462 0.055338) 28: 874.25 0.017602 ( -0.014048 -0.033269 0.127663) 29: 930.10 5.473248 ( -0.078968 0.000120 -2.338164) 30: 966.56 0.376934 ( 0.017893 -0.024917 -0.613183) 31: 972.99 8.326642 ( 0.022019 0.049157 2.885089) 32: 990.95 2.010769 ( -0.092845 -0.038916 -1.414438) 33: 999.52 2.693704 ( -0.065362 -0.003296 -1.639945) 34: 1003.24 94.475906 ( -9.680445 0.873360 0.046120) 35: 1020.59 5.438536 ( -2.218668 0.716429 -0.052725) 36: 1023.59 2.165284 ( 0.649253 1.320461 -0.011697) 37: 1115.98 15.416342 ( -0.784368 -3.846588 0.069788) 38: 1117.02 12.502427 ( 3.467300 -0.691925 0.038670) 39: 1139.68 0.020869 ( -0.093106 -0.096310 -0.054081) 40: 1146.06 94.086733 ( 9.631107 -1.150947 0.061864) 41: 1154.97 16.730137 ( 0.722436 4.025889 -0.021033) 42: 1171.10 10.883375 ( 3.282977 -0.313967 0.082821) 43: 1191.22 9.627455 ( -0.376523 -3.079878 0.006183) 44: 1206.87 49.012311 ( -6.963611 0.720045 0.044341) 45: 1263.90 0.003476 ( 0.042820 0.039213 -0.010218) 46: 1321.73 1.691686 ( -1.299078 0.051508 0.037802) 47: 1355.92 11.205051 ( -0.281190 -3.335363 0.036576) 48: 1369.12 39.927267 ( -0.588607 -6.290935 0.070317) 49: 1404.66 0.592167 ( 0.670062 0.377938 0.018645) 50: 1408.12 38.934420 ( -0.352172 -6.229439 0.066967) 51: 1426.61 15.451698 ( -3.929545 0.101326 0.010481) 52: 1465.14 129.710019 ( -0.350347 -11.382906 0.129362) 53: 1480.53 92.376482 ( -9.609459 0.186485 0.000621) 54: 1510.21 8.566912 ( -0.403112 -2.898876 0.030540) 55: 1534.09 49.014211 ( -6.978118 0.564447 -0.038391) 56: 1569.97 16.255319 ( -0.704497 -3.969661 0.028138) 57: 1611.73 1096.827859 ( 32.974397 -3.084255 0.066133) 58: 1661.67 0.751806 ( 0.012261 0.866972 -0.003985) 59: 3044.29 1.879237 ( 0.141900 1.363487 -0.002006) 60: 3077.96 1.394146 ( -0.010566 0.054924 1.179414) 61: 3185.34 0.229289 ( 0.470899 -0.083567 -0.023644) 62: 3187.87 0.097779 ( 0.311017 0.021317 -0.024348) 63: 3194.76 0.230405 ( 0.465011 -0.118916 -0.005331) 64: 3197.40 0.937131 ( -0.484990 -0.837761 0.008497) 65: 3200.47 4.514572 ( 2.122901 -0.086517 0.019433) 66: 3201.79 1.123194 ( 0.747019 -0.751767 -0.001578) 67: 3210.66 14.517469 ( 3.794927 -0.340562 -0.003920) 68: 3212.04 0.709745 ( -0.641887 0.545643 -0.000055) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 63 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 166.22 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (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. 67.31 E(vib) ... 0.50 freq. 107.94 E(vib) ... 0.45 freq. 208.25 E(vib) ... 0.34 freq. 212.64 E(vib) ... 0.34 freq. 233.04 E(vib) ... 0.32 freq. 377.92 E(vib) ... 0.21 freq. 416.60 E(vib) ... 0.18 freq. 421.80 E(vib) ... 0.18 freq. 431.70 E(vib) ... 0.18 freq. 475.24 E(vib) ... 0.15 freq. 496.95 E(vib) ... 0.14 freq. 517.54 E(vib) ... 0.13 freq. 604.01 E(vib) ... 0.10 freq. 619.57 E(vib) ... 0.09 freq. 642.38 E(vib) ... 0.09 freq. 707.36 E(vib) ... 0.07 freq. 742.97 E(vib) ... 0.06 freq. 755.05 E(vib) ... 0.06 freq. 804.05 E(vib) ... 0.05 freq. 809.33 E(vib) ... 0.05 freq. 843.32 E(vib) ... 0.04 freq. 843.44 E(vib) ... 0.04 freq. 874.25 E(vib) ... 0.04 freq. 930.10 E(vib) ... 0.03 freq. 966.56 E(vib) ... 0.03 freq. 972.99 E(vib) ... 0.03 freq. 990.95 E(vib) ... 0.02 freq. 999.52 E(vib) ... 0.02 freq. 1003.24 E(vib) ... 0.02 freq. 1020.59 E(vib) ... 0.02 freq. 1023.59 E(vib) ... 0.02 freq. 1115.98 E(vib) ... 0.01 freq. 1117.02 E(vib) ... 0.01 freq. 1139.68 E(vib) ... 0.01 freq. 1146.06 E(vib) ... 0.01 freq. 1154.97 E(vib) ... 0.01 freq. 1171.10 E(vib) ... 0.01 freq. 1191.22 E(vib) ... 0.01 freq. 1206.87 E(vib) ... 0.01 freq. 1263.90 E(vib) ... 0.01 freq. 1321.73 E(vib) ... 0.01 freq. 1355.92 E(vib) ... 0.01 freq. 1369.12 E(vib) ... 0.01 freq. 1404.66 E(vib) ... 0.00 freq. 1408.12 E(vib) ... 0.00 freq. 1426.61 E(vib) ... 0.00 freq. 1465.14 E(vib) ... 0.00 freq. 1480.53 E(vib) ... 0.00 freq. 1510.21 E(vib) ... 0.00 freq. 1534.09 E(vib) ... 0.00 freq. 1569.97 E(vib) ... 0.00 freq. 1611.73 E(vib) ... 0.00 freq. 1661.67 E(vib) ... 0.00 freq. 3044.29 E(vib) ... 0.00 freq. 3077.96 E(vib) ... 0.00 freq. 3185.34 E(vib) ... 0.00 freq. 3187.87 E(vib) ... 0.00 freq. 3194.76 E(vib) ... 0.00 freq. 3197.40 E(vib) ... 0.00 freq. 3200.47 E(vib) ... 0.00 freq. 3201.79 E(vib) ... 0.00 freq. 3210.66 E(vib) ... 0.00 freq. 3212.04 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 ... -500.26961712 Eh Zero point energy ... 0.18557738 Eh 116.45 kcal/mol Thermal vibrational correction ... 0.00664576 Eh 4.17 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 -500.07456144 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00947830 Eh 5.95 kcal/mol Non-thermal (ZPE) correction 0.18557738 Eh 116.45 kcal/mol ----------------------------------------------------------------------- Total correction 0.19505569 Eh 122.40 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -500.07456144 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -500.07361723 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: 0.071428 0.020250 0.015823 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 ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.01069921 Eh 6.71 kcal/mol Rotational entropy ... 0.01455509 Eh 9.13 kcal/mol Translational entropy ... 0.01959093 Eh 12.29 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04549969 Eh 28.55 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -500.07361723 Eh Total entropy correction ... -0.04549969 Eh -28.55 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -500.11911692 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.15050020 Eh 94.44 kcal/mol Timings for individual modules: Sum of individual times ... 2385.672 sec (= 39.761 min) GTO integral calculation ... 13.137 sec (= 0.219 min) 0.6 % SCF iterations ... 442.442 sec (= 7.374 min) 18.5 % SCF Gradient evaluation ... 109.363 sec (= 1.823 min) 4.6 % Geometry relaxation ... 4.949 sec (= 0.082 min) 0.2 % Analytical frequency calculation... 1815.780 sec (= 30.263 min) 76.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 39 minutes 51 seconds 772 msec