***************** * 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 = BNAHyl.inp | 1> #Calculationg Reference Substrate Radical for BNAH Using O3LYP | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %MaxCore 1000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 2 | 12> C 0.0182 0.1866 -0.6014 | 13> H 0.0033 0.0547 -1.6932 | 14> C -1.0901 1.17766 -0.39433 | 15> C -2.4718 0.57448 -0.38296 | 16> O -2.57622 -0.63868 -0.46105 | 17> N -3.60767 1.30219 -0.25777 | 18> H -3.60139 2.32199 -0.17839 | 19> H -4.51563 0.80645 -0.23316 | 20> C 1.28231 0.61377 0.05738 | 21> C 1.54833 1.89512 0.22376 | 22> C -0.73971 2.50772 -0.35281 | 23> N 0.66569 2.90004 -0.25965 | 24> C 1.10406 4.308 -0.41974 | 25> H -1.50992 3.27364 -0.33113 | 26> H 1.95468 -0.12379 0.4869 | 27> H 2.40991 2.1271 0.80989 | 28> C 2.61758 4.7218 -0.26875 | 29> H 0.53485 4.89785 0.33091 | 30> H 0.78079 4.67252 -1.42014 | 31> C 2.87726 6.11097 -0.1543 | 32> C 4.17431 6.61035 0.06157 | 33> C 5.255 5.74136 0.1766 | 34> C 5.05311 4.37976 0.01424 | 35> C 3.77207 3.87681 -0.23863 | 36> H 3.77381 2.82144 -0.4075 | 37> H 2.0672 6.82475 -0.21677 | 38> H 4.34668 7.67495 0.15615 | 39> H 6.2532 6.11867 0.37158 | 40> H 5.89831 3.70292 0.08188 | 41> * | 42> | 43> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 3.912e-03 Small eigenvalue found = 1.678e-02 Small eigenvalue found = 2.269e-02 The first mode is .... 65 The number of degrees of freedom .... 81 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(H 1,C 0) 1.0998 0.347316 2. B(C 2,C 0) 1.5011 0.415365 3. B(C 3,C 2) 1.5077 0.405521 4. B(O 4,C 3) 1.2201 1.044396 5. B(N 5,C 3) 1.3548 0.636888 6. B(H 6,N 5) 1.0229 0.412674 7. B(H 7,N 5) 1.0348 0.395067 8. B(C 8,C 0) 1.4881 0.435740 9. B(C 9,C 8) 1.3192 0.810372 10. B(C 10,C 2) 1.3761 0.657612 11. B(N 11,C 10) 1.4621 0.429379 12. B(N 11,C 9) 1.4222 0.497199 13. B(C 12,N 11) 1.4833 0.397226 14. B(H 13,C 10) 1.0864 0.364856 15. B(H 14,C 8) 1.0865 0.364710 16. B(H 15,C 9) 1.0676 0.391044 17. B(C 16,C 12) 1.5763 0.315126 18. B(H 17,C 12) 1.1115 0.332771 19. B(H 18,C 12) 1.1127 0.331247 20. B(C 19,C 16) 1.4179 0.564015 21. B(C 20,C 19) 1.4065 0.587991 22. B(C 21,C 20) 1.3915 0.621368 23. B(C 22,C 21) 1.3860 0.633979 24. B(C 23,C 22) 1.3993 0.603870 25. B(C 23,C 16) 1.4310 0.537434 26. B(H 24,C 23) 1.0688 0.389271 27. B(H 25,C 19) 1.0815 0.371560 28. B(H 26,C 20) 1.0826 0.370019 29. B(H 27,C 21) 1.0848 0.367050 30. B(H 28,C 22) 1.0849 0.366884 31. A(H 1,C 0,C 2) 101.8944 0.328071 32. A(C 2,C 0,C 8) 112.1228 0.379979 33. A(H 1,C 0,C 8) 119.0385 0.330676 34. A(C 0,C 2,C 10) 117.0199 0.408387 35. A(C 0,C 2,C 3) 114.4268 0.375283 36. A(C 3,C 2,C 10) 128.3037 0.406658 37. A(C 2,C 3,O 4) 118.4070 0.438817 38. A(O 4,C 3,N 5) 117.9194 0.473261 39. A(C 2,C 3,N 5) 123.6533 0.401769 40. A(C 3,N 5,H 7) 118.7200 0.354782 41. A(C 3,N 5,H 6) 122.5160 0.357418 42. A(H 6,N 5,H 7) 118.7617 0.296649 43. A(C 0,C 8,H 14) 120.3857 0.333364 44. A(C 9,C 8,H 14) 118.9924 0.370207 45. A(C 0,C 8,C 9) 120.3946 0.427499 46. A(C 8,C 9,N 11) 121.2188 0.434890 47. A(N 11,C 9,H 15) 122.2731 0.342672 48. A(C 8,C 9,H 15) 116.2988 0.374679 49. A(C 2,C 10,N 11) 120.4000 0.408147 50. A(N 11,C 10,H 13) 119.4067 0.330570 51. A(C 2,C 10,H 13) 120.0995 0.357246 52. A(C 10,N 11,C 12) 122.1339 0.371390 53. A(C 9,N 11,C 12) 121.6000 0.380921 54. A(C 9,N 11,C 10) 115.3795 0.386109 55. A(H 17,C 12,H 18) 106.5320 0.283553 56. A(C 16,C 12,H 18) 106.2045 0.311189 57. A(N 11,C 12,H 18) 108.7916 0.321216 58. A(C 16,C 12,H 17) 106.7212 0.311420 59. A(N 11,C 12,H 17) 106.2300 0.321458 60. A(N 11,C 12,C 16) 121.5073 0.354478 61. A(C 12,C 16,C 19) 116.1539 0.378786 62. A(C 19,C 16,C 23) 115.4093 0.416003 63. A(C 12,C 16,C 23) 128.4359 0.375637 64. A(C 20,C 19,H 25) 117.7275 0.351617 65. A(C 16,C 19,H 25) 120.3184 0.349154 66. A(C 16,C 19,C 20) 121.9476 0.422725 67. A(C 21,C 20,H 26) 118.8971 0.354670 68. A(C 19,C 20,H 26) 120.6221 0.351370 69. A(C 19,C 20,C 21) 120.4742 0.430121 70. A(C 22,C 21,H 27) 119.7868 0.355394 71. A(C 20,C 21,H 27) 120.8164 0.354185 72. A(C 20,C 21,C 22) 119.3855 0.435985 73. A(C 23,C 22,H 28) 120.0163 0.352450 74. A(C 21,C 22,H 28) 119.4779 0.355367 75. A(C 21,C 22,C 23) 120.5057 0.433749 76. A(C 22,C 23,H 24) 112.4566 0.356005 77. A(C 16,C 23,H 24) 125.5251 0.349054 78. A(C 16,C 23,C 22) 122.0164 0.421096 79. D(C 10,C 2,C 0,C 8) 34.7337 0.011819 80. D(C 3,C 2,C 0,C 8) -150.5235 0.011819 81. D(C 3,C 2,C 0,H 1) 81.0803 0.011819 82. D(C 10,C 2,C 0,H 1) -93.6625 0.011819 83. D(N 5,C 3,C 2,C 10) -3.5392 0.011291 84. D(O 4,C 3,C 2,C 10) 178.1381 0.011291 85. D(N 5,C 3,C 2,C 0) -177.5686 0.011291 86. D(O 4,C 3,C 2,C 0) 4.1087 0.011291 87. D(H 7,N 5,C 3,O 4) -0.0028 0.032988 88. D(H 6,N 5,C 3,O 4) 179.4440 0.032988 89. D(H 7,N 5,C 3,C 2) -178.3332 0.032988 90. D(H 6,N 5,C 3,C 2) 1.1136 0.032988 91. D(C 9,C 8,C 0,C 2) -28.7857 0.012962 92. D(C 9,C 8,C 0,H 1) 89.9110 0.012962 93. D(H 14,C 8,C 0,H 1) -95.6211 0.012962 94. D(H 14,C 8,C 0,C 2) 145.6822 0.012962 95. D(H 15,C 9,C 8,H 14) -1.9399 0.047587 96. D(N 11,C 9,C 8,H 14) -176.7983 0.047587 97. D(N 11,C 9,C 8,C 0) -2.2539 0.047587 98. D(H 15,C 9,C 8,C 0) 172.6044 0.047587 99. D(H 13,C 10,C 2,C 3) -1.5978 0.030161 100. D(H 13,C 10,C 2,C 0) 172.2995 0.030161 101. D(N 11,C 10,C 2,C 3) 174.8611 0.030161 102. D(N 11,C 10,C 2,C 0) -11.2416 0.030161 103. D(C 9,N 11,C 10,H 13) 156.3359 0.014523 104. D(C 9,N 11,C 10,C 2) -20.1475 0.014523 105. D(C 12,N 11,C 9,H 15) 22.5042 0.019537 106. D(C 12,N 11,C 9,C 8) -162.9485 0.019537 107. D(C 10,N 11,C 9,H 15) -146.9336 0.019537 108. D(C 12,N 11,C 10,C 2) 170.4769 0.014523 109. D(C 10,N 11,C 9,C 8) 27.6138 0.019537 110. D(C 12,N 11,C 10,H 13) -13.0398 0.014523 111. D(H 18,C 12,N 11,C 10) -58.4075 0.013476 112. D(H 18,C 12,N 11,C 9) 132.8707 0.013476 113. D(H 17,C 12,N 11,C 10) 55.9291 0.013476 114. D(H 17,C 12,N 11,C 9) -112.7926 0.013476 115. D(C 16,C 12,N 11,C 10) 177.9283 0.013476 116. D(C 16,C 12,N 11,C 9) 9.2065 0.013476 117. D(C 23,C 16,C 12,H 18) -111.3027 0.007681 118. D(C 23,C 16,C 12,H 17) 135.3246 0.007681 119. D(C 23,C 16,C 12,N 11) 13.5590 0.007681 120. D(C 19,C 16,C 12,H 18) 68.3368 0.007681 121. D(C 19,C 16,C 12,H 17) -45.0359 0.007681 122. D(C 19,C 16,C 12,N 11) -166.8015 0.007681 123. D(H 25,C 19,C 16,C 23) 176.9716 0.021803 124. D(H 25,C 19,C 16,C 12) -2.7158 0.021803 125. D(C 20,C 19,C 16,C 23) -3.9794 0.021803 126. D(C 20,C 19,C 16,C 12) 176.3332 0.021803 127. D(H 26,C 20,C 19,H 25) -0.2748 0.023784 128. D(H 26,C 20,C 19,C 16) -179.3475 0.023784 129. D(C 21,C 20,C 19,H 25) 178.7813 0.023784 130. D(C 21,C 20,C 19,C 16) -0.2914 0.023784 131. D(H 27,C 21,C 20,H 26) 0.8471 0.026724 132. D(H 27,C 21,C 20,C 19) -178.2251 0.026724 133. D(C 22,C 21,C 20,H 26) -177.9267 0.026724 134. D(C 22,C 21,C 20,C 19) 3.0011 0.026724 135. D(H 28,C 22,C 21,H 27) -0.1292 0.027891 136. D(H 28,C 22,C 21,C 20) 178.6573 0.027891 137. D(C 23,C 22,C 21,H 27) -179.9602 0.027891 138. D(C 23,C 22,C 21,C 20) -1.1737 0.027891 139. D(H 24,C 23,C 16,C 12) 6.0141 0.019730 140. D(C 22,C 23,C 16,C 19) 5.8342 0.019730 141. D(C 22,C 23,C 16,C 12) -174.5240 0.019730 142. D(H 24,C 23,C 22,H 28) -3.7293 0.025156 143. D(H 24,C 23,C 22,C 21) 176.1008 0.025156 144. D(C 16,C 23,C 22,H 28) 176.7446 0.025156 145. D(C 16,C 23,C 22,C 21) -3.4253 0.025156 146. D(H 24,C 23,C 16,C 19) -173.6277 0.019730 ----------------------------------------------------------------- Number of atoms .... 29 Number of degrees of freedom .... 146 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018200 0.186600 -0.601400 H 0.003300 0.054700 -1.693200 C -1.090100 1.177660 -0.394330 C -2.471800 0.574480 -0.382960 O -2.576220 -0.638680 -0.461050 N -3.607670 1.302190 -0.257770 H -3.601390 2.321990 -0.178390 H -4.515630 0.806450 -0.233160 C 1.282310 0.613770 0.057380 C 1.548330 1.895120 0.223760 C -0.739710 2.507720 -0.352810 N 0.665690 2.900040 -0.259650 C 1.104060 4.308000 -0.419740 H -1.509920 3.273640 -0.331130 H 1.954680 -0.123790 0.486900 H 2.409910 2.127100 0.809890 C 2.617580 4.721800 -0.268750 H 0.534850 4.897850 0.330910 H 0.780790 4.672520 -1.420140 C 2.877260 6.110970 -0.154300 C 4.174310 6.610350 0.061570 C 5.255000 5.741360 0.176600 C 5.053110 4.379760 0.014240 C 3.772070 3.876810 -0.238630 H 3.773810 2.821440 -0.407500 H 2.067200 6.824750 -0.216770 H 4.346680 7.674950 0.156150 H 6.253200 6.118670 0.371580 H 5.898310 3.702920 0.081880 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.034393 0.352623 -1.136481 1 H 1.0000 0 1.008 0.006236 0.103368 -3.199684 2 C 6.0000 0 12.011 -2.059990 2.225455 -0.745176 3 C 6.0000 0 12.011 -4.671025 1.085610 -0.723690 4 O 8.0000 0 15.999 -4.868350 -1.206930 -0.871258 5 N 7.0000 0 14.007 -6.817508 2.460782 -0.487115 6 H 1.0000 0 1.008 -6.805641 4.387925 -0.337108 7 H 1.0000 0 1.008 -8.533304 1.523970 -0.440609 8 C 6.0000 0 12.011 2.423215 1.159857 0.108432 9 C 6.0000 0 12.011 2.925920 3.581258 0.422845 10 C 6.0000 0 12.011 -1.397849 4.738904 -0.666714 11 N 7.0000 0 14.007 1.257972 5.480281 -0.490667 12 C 6.0000 0 12.011 2.086371 8.140940 -0.793194 13 H 1.0000 0 1.008 -2.853335 6.186283 -0.625745 14 H 1.0000 0 1.008 3.693810 -0.233929 0.920108 15 H 1.0000 0 1.008 4.554070 4.019636 1.530470 16 C 6.0000 0 12.011 4.946509 8.922909 -0.507864 17 H 1.0000 0 1.008 1.010720 9.255595 0.625329 18 H 1.0000 0 1.008 1.475479 8.829783 -2.683676 19 C 6.0000 0 12.011 5.437233 11.548060 -0.291585 20 C 6.0000 0 12.011 7.888303 12.491751 0.116350 21 C 6.0000 0 12.011 9.930511 10.849598 0.333726 22 C 6.0000 0 12.011 9.548994 8.276547 0.026910 23 C 6.0000 0 12.011 7.128179 7.326109 -0.450945 24 H 1.0000 0 1.008 7.131467 5.331749 -0.770063 25 H 1.0000 0 1.008 3.906442 12.896908 -0.409636 26 H 1.0000 0 1.008 8.214035 14.503554 0.295081 27 H 1.0000 0 1.008 11.816835 11.562611 0.702184 28 H 1.0000 0 1.008 11.146191 6.997505 0.154731 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.099839470105 0.00000000 0.00000000 C 1 2 0 1.501135169963 101.89437768 0.00000000 C 3 1 2 1.507663848243 114.42680101 81.08027264 O 4 3 1 1.220147028067 118.40702190 4.10869918 N 4 3 1 1.354782284022 123.65327775 182.43142515 H 6 4 3 1.022904034013 122.51601146 1.11361930 H 6 4 3 1.034772999889 118.71998891 181.66682577 C 1 2 3 1.488099253881 119.03849064 236.14240306 C 9 1 2 1.319206870548 120.39459650 89.91099157 C 3 1 2 1.376065647453 117.01990372 266.33754149 N 10 9 1 1.422182408870 121.21880896 357.74605047 C 12 10 9 1.483289731172 121.60001970 197.05151803 H 11 3 1 1.086428512558 120.09950395 172.29950888 H 9 1 2 1.086537436493 120.38569130 264.37888743 H 10 9 1 1.067559456752 116.29882734 172.60435672 C 13 12 10 1.576315707750 121.50725817 9.20649359 H 13 12 10 1.111484803810 106.23001316 247.20735065 H 13 12 10 1.112734686841 108.79155348 132.87067952 C 17 13 12 1.417859581835 116.15392795 193.19849073 C 20 17 13 1.406527263795 121.94757704 176.33323960 C 21 20 17 1.391497896908 120.47419762 359.70859999 C 22 21 20 1.386028463524 119.38553245 3.00111760 C 23 22 21 1.399273175974 120.50567423 358.82634710 H 24 23 22 1.068796492041 112.45662221 176.10080161 H 20 17 13 1.081471956594 120.31841447 357.28415365 H 21 20 17 1.082603322228 120.62214132 180.65253034 H 22 21 20 1.084796421685 120.81635651 181.77488143 H 23 22 21 1.084919626147 119.47785339 178.65733941 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.078395389775 0.00000000 0.00000000 C 1 2 0 2.836734361227 101.89437768 0.00000000 C 3 1 2 2.849071775194 114.42680101 81.08027264 O 4 3 1 2.305743726164 118.40702190 4.10869918 N 4 3 1 2.560167487890 123.65327775 182.43142515 H 6 4 3 1.933008485568 122.51601146 1.11361930 H 6 4 3 1.955437580567 118.71998891 181.66682577 C 1 2 3 2.812100049927 119.03849064 236.14240306 C 9 1 2 2.492939699322 120.39459650 89.91099157 C 3 1 2 2.600387215983 117.01990372 266.33754149 N 10 9 1 2.687535265245 121.21880896 357.74605047 C 12 10 9 2.803011369173 121.60001970 197.05151803 H 11 3 1 2.053052352819 120.09950395 172.29950888 H 9 1 2 2.053258189224 120.38569130 264.37888743 H 10 9 1 2.017395004938 116.29882734 172.60435672 C 13 12 10 2.978804988246 121.50725817 9.20649359 H 13 12 10 2.100401881216 106.23001316 247.20735065 H 13 12 10 2.102763817845 108.79155348 132.87067952 C 17 13 12 2.679366306023 116.15392795 193.19849073 C 20 17 13 2.657951328467 121.94757704 176.33323960 C 21 20 17 2.629549941084 120.47419762 359.70859999 C 22 21 20 2.619214209881 119.38553245 3.00111760 C 23 22 21 2.644243089133 120.50567423 358.82634710 H 24 23 22 2.019732662854 112.45662221 176.10080161 H 20 17 13 2.043685819479 120.31841447 357.28415365 H 21 20 17 2.045823790685 120.62214132 180.65253034 H 22 21 20 2.049968148042 120.81635651 181.77488143 H 23 22 21 2.050200970735 119.47785339 178.65733941 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4O basis set group => 3 Atom 5N basis set group => 4 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11N basis set group => 4 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4O basis set group => 3 Atom 5N basis set group => 4 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11N basis set group => 4 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 398 # of primitive gaussian functions ... 840 # of contracted shells ... 228 # of contracted basis functions ... 574 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 488 # of primitive gaussian functions ... 1328 # of contracted shells ... 305 # of contracted aux-basis functions ... 927 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 ( 0.004 sec) 19339 of 26106 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.012 sec) Shell pair data done in ( 0.019 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.695 sec ( 0.012 min) One electron matrix time ... 0.176 sec ( 0.003 min) = 25.3% Schwartz matrix evaluation time ... 0.432 sec ( 0.007 min) = 62.1% Two index repulsion integral time ... 0.027 sec ( 0.000 min) = 3.9% Cholesky decomposition of V ... 0.018 sec ( 0.000 min) = 2.6% 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 .... 927 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... BNAHyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 113 Basis Dimension Dim .... 574 Nuclear Repulsion ENuc .... 970.6555490336 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.234e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33565 ( 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 ... 33565 Total number of batches ... 541 Average number of points per batch ... 62 Average number of grid points per atom ... 1157 Average number of shells per batch ... 118.01 (51.76%) Average number of basis functions per batch ... 299.29 (52.14%) Average number of large shells per batch ... 83.62 (70.86%) Average number of large basis fcns per batch ... 215.42 (71.98%) Maximum spatial batch extension ... 19.49, 16.90, 16.75 au Average spatial batch extension ... 0.35, 0.36, 0.41 au Time for grid setup = 0.180 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 = 113.006480530 EX = -80.093404244 EC = -3.813158477 EX+EC = -83.906562720 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.8 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12298 ( 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 ... 12298 Total number of batches ... 207 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 123.63 (54.22%) Average number of basis functions per batch ... 315.41 (54.95%) Average number of large shells per batch ... 89.19 (72.14%) Average number of large basis fcns per batch ... 231.63 (73.44%) Maximum spatial batch extension ... 15.24, 13.03, 16.34 au Average spatial batch extension ... 0.47, 0.40, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15540 ( 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 ... 15540 Total number of batches ... 257 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 122.26 (53.62%) Average number of basis functions per batch ... 310.32 (54.06%) Average number of large shells per batch ... 86.76 (70.96%) Average number of large basis fcns per batch ... 225.24 (72.58%) Maximum spatial batch extension ... 17.33, 13.61, 17.33 au Average spatial batch extension ... 0.46, 0.42, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29243 ( 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 ... 29243 Total number of batches ... 469 Average number of points per batch ... 62 Average number of grid points per atom ... 1008 Average number of shells per batch ... 118.78 (52.10%) Average number of basis functions per batch ... 300.88 (52.42%) Average number of large shells per batch ... 85.08 (71.63%) Average number of large basis fcns per batch ... 220.68 (73.35%) Maximum spatial batch extension ... 18.44, 16.18, 17.52 au Average spatial batch extension ... 0.40, 0.39, 0.42 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.571 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 962 GEPOL Volume ... 1775.2244 GEPOL Surface-area ... 927.9630 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.4634323270 0.000000000000 0.02936697 0.00021517 0.1174086 0.080279579 1 -686.5336505708 -0.070218243839 0.01608865 0.00016910 0.1079513 0.067215933 2 -686.5759101841 -0.042259613282 0.02582087 0.00028219 0.0854909 0.052549964 3 -686.6141086568 -0.038198472756 0.03630034 0.00039582 0.0507991 0.030889545 4 -686.6325855188 -0.018476861979 0.00497761 0.00006172 0.0046104 0.004956926 5 -686.6339312800 -0.001345761211 0.00311599 0.00002514 0.0035463 0.001400993 6 -686.6340901251 -0.000158845076 0.00261085 0.00003996 0.0027532 0.000680483 7 -686.6341749094 -0.000084784272 0.00171063 0.00002295 0.0014167 0.001062606 8 -686.6342573895 -0.000082480084 0.00186809 0.00001066 0.0003807 0.000375439 9 -686.6342532454 0.000004144020 0.00149849 0.00000846 0.0004603 0.000483827 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 10 -686.63426495 -0.0000117012 0.000105 0.000105 0.000316 0.000002 *** Restarting incremental Fock matrix formation *** 11 -686.63427593 -0.0000109854 0.000082 0.000458 0.000252 0.000005 12 -686.63427517 0.0000007622 0.000166 0.000272 0.000214 0.000002 13 -686.63427629 -0.0000011190 0.000021 0.000106 0.000126 0.000001 14 -686.63427625 0.0000000389 0.000035 0.000059 0.000080 0.000001 15 -686.63427631 -0.0000000575 0.000007 0.000045 0.000010 0.000000 16 -686.63427634 -0.0000000279 0.000011 0.000032 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 128020 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 128020 Total number of batches ... 2016 Average number of points per batch ... 63 Average number of grid points per atom ... 4414 Average number of shells per batch ... 109.68 (48.10%) Average number of basis functions per batch ... 277.10 (48.28%) Average number of large shells per batch ... 76.56 (69.81%) Average number of large basis fcns per batch ... 195.67 (70.61%) Maximum spatial batch extension ... 15.01, 14.80, 14.15 au Average spatial batch extension ... 0.25, 0.25, 0.25 au Final grid set up in 1.0 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.000183364 Integrated number of electrons ... 113.000151403 Previous integrated no of electrons ... 113.007893692 Old exchange energy = -10.832219321 Eh New exchange energy = -10.832149288 Eh Exchange energy change after final integration = 0.000070034 Eh Total energy after final integration = -686.634022948 Eh Final COS-X integration done in = 13.372 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -686.63402295 Eh -18684.26165 eV Components: Nuclear Repulsion : 970.65554903 Eh 26412.88029 eV Electronic Energy : -1657.28957198 Eh -45097.14195 eV One Electron Energy: -2858.14420494 Eh -77774.05777 eV Two Electron Energy: 1200.85463296 Eh 32676.91583 eV CPCM Dielectric : -0.03469387 Eh -0.94407 eV Virial components: Potential Energy : -1369.38885012 Eh -37262.96502 eV Kinetic Energy : 682.75482717 Eh 18578.70337 eV Virial Ratio : 2.00568168 DFT components: N(Alpha) : 57.000078939542 electrons N(Beta) : 56.000072463121 electrons N(Total) : 113.000151402663 electrons E(X) : -80.955317448229 Eh E(C) : -4.498028301421 Eh E(XC) : -85.453345749650 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03728371 Charge-correction : -0.00013171 Eh -0.00358 eV Free-energy (cav+disp) : 0.00490614 Eh 0.13350 eV Corrected G(solv) : -686.62924852 Eh -18684.13174 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0678e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.8029e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2643e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8149e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.756619 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006619 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.908703 -514.5320 1 1.0000 -14.220236 -386.9523 2 1.0000 -14.175168 -385.7259 3 1.0000 -10.139007 -275.8964 4 1.0000 -10.097643 -274.7708 5 1.0000 -10.094257 -274.6787 6 1.0000 -10.076055 -274.1834 7 1.0000 -10.067205 -273.9426 8 1.0000 -10.056255 -273.6446 9 1.0000 -10.047113 -273.3959 10 1.0000 -10.046882 -273.3896 11 1.0000 -10.045527 -273.3527 12 1.0000 -10.042939 -273.2823 13 1.0000 -10.040055 -273.2038 14 1.0000 -10.037760 -273.1413 15 1.0000 -10.030715 -272.9496 16 1.0000 -1.012863 -27.5614 17 1.0000 -0.928804 -25.2741 18 1.0000 -0.865929 -23.5631 19 1.0000 -0.830321 -22.5942 20 1.0000 -0.788098 -21.4452 21 1.0000 -0.749490 -20.3946 22 1.0000 -0.738248 -20.0887 23 1.0000 -0.721035 -19.6204 24 1.0000 -0.672964 -18.3123 25 1.0000 -0.625745 -17.0274 26 1.0000 -0.615381 -16.7454 27 1.0000 -0.583015 -15.8647 28 1.0000 -0.577726 -15.7207 29 1.0000 -0.555737 -15.1224 30 1.0000 -0.524042 -14.2599 31 1.0000 -0.495738 -13.4897 32 1.0000 -0.490377 -13.3438 33 1.0000 -0.480677 -13.0799 34 1.0000 -0.468758 -12.7556 35 1.0000 -0.451124 -12.2757 36 1.0000 -0.442634 -12.0447 37 1.0000 -0.434458 -11.8222 38 1.0000 -0.424460 -11.5501 39 1.0000 -0.413158 -11.2426 40 1.0000 -0.409554 -11.1445 41 1.0000 -0.400689 -10.9033 42 1.0000 -0.395965 -10.7748 43 1.0000 -0.385899 -10.5008 44 1.0000 -0.381539 -10.3822 45 1.0000 -0.357136 -9.7182 46 1.0000 -0.342711 -9.3256 47 1.0000 -0.330788 -9.0012 48 1.0000 -0.327450 -8.9104 49 1.0000 -0.316084 -8.6011 50 1.0000 -0.263443 -7.1686 51 1.0000 -0.258417 -7.0319 52 1.0000 -0.253684 -6.9031 53 1.0000 -0.249976 -6.8022 54 1.0000 -0.245960 -6.6929 55 1.0000 -0.231113 -6.2889 56 1.0000 -0.167568 -4.5598 57 0.0000 -0.054863 -1.4929 58 0.0000 -0.033705 -0.9172 59 0.0000 -0.031762 -0.8643 60 0.0000 0.008147 0.2217 61 0.0000 0.028547 0.7768 62 0.0000 0.039510 1.0751 63 0.0000 0.045893 1.2488 64 0.0000 0.051590 1.4038 65 0.0000 0.063406 1.7254 66 0.0000 0.075610 2.0574 67 0.0000 0.077106 2.0982 68 0.0000 0.081874 2.2279 69 0.0000 0.087402 2.3783 70 0.0000 0.095262 2.5922 71 0.0000 0.096948 2.6381 72 0.0000 0.105659 2.8751 73 0.0000 0.118588 3.2269 74 0.0000 0.124200 3.3797 75 0.0000 0.127817 3.4781 76 0.0000 0.135208 3.6792 77 0.0000 0.138627 3.7722 78 0.0000 0.144204 3.9240 79 0.0000 0.148906 4.0520 80 0.0000 0.160412 4.3650 81 0.0000 0.167504 4.5580 82 0.0000 0.175724 4.7817 83 0.0000 0.189568 5.1584 84 0.0000 0.192165 5.2291 85 0.0000 0.198709 5.4072 86 0.0000 0.202482 5.5098 87 0.0000 0.207809 5.6548 88 0.0000 0.212954 5.7948 89 0.0000 0.223405 6.0792 90 0.0000 0.224350 6.1049 91 0.0000 0.227908 6.2017 92 0.0000 0.235295 6.4027 93 0.0000 0.239554 6.5186 94 0.0000 0.244024 6.6402 95 0.0000 0.244936 6.6650 96 0.0000 0.253476 6.8974 97 0.0000 0.258291 7.0285 98 0.0000 0.271711 7.3936 99 0.0000 0.282613 7.6903 100 0.0000 0.285154 7.7594 101 0.0000 0.291281 7.9262 102 0.0000 0.301313 8.1991 103 0.0000 0.304164 8.2767 104 0.0000 0.306073 8.3287 105 0.0000 0.311572 8.4783 106 0.0000 0.322809 8.7841 107 0.0000 0.326138 8.8747 108 0.0000 0.327859 8.9215 109 0.0000 0.340618 9.2687 110 0.0000 0.344669 9.3789 111 0.0000 0.347863 9.4658 112 0.0000 0.355105 9.6629 113 0.0000 0.361564 9.8387 114 0.0000 0.367098 9.9892 115 0.0000 0.371608 10.1120 116 0.0000 0.374329 10.1860 117 0.0000 0.387824 10.5532 118 0.0000 0.389661 10.6032 119 0.0000 0.394025 10.7220 120 0.0000 0.399847 10.8804 121 0.0000 0.405468 11.0333 122 0.0000 0.409277 11.1370 123 0.0000 0.412339 11.2203 124 0.0000 0.417663 11.3652 125 0.0000 0.421216 11.4619 126 0.0000 0.425871 11.5885 127 0.0000 0.430163 11.7053 128 0.0000 0.442969 12.0538 129 0.0000 0.443291 12.0625 130 0.0000 0.444934 12.1073 131 0.0000 0.446904 12.1609 132 0.0000 0.454286 12.3618 133 0.0000 0.461768 12.5653 134 0.0000 0.467454 12.7201 135 0.0000 0.474698 12.9172 136 0.0000 0.484057 13.1719 137 0.0000 0.486027 13.2255 138 0.0000 0.490914 13.3584 139 0.0000 0.494269 13.4497 140 0.0000 0.501690 13.6517 141 0.0000 0.515375 14.0241 142 0.0000 0.526316 14.3218 143 0.0000 0.533415 14.5150 144 0.0000 0.547015 14.8850 145 0.0000 0.549599 14.9554 146 0.0000 0.558282 15.1916 147 0.0000 0.585234 15.9250 148 0.0000 0.587246 15.9798 149 0.0000 0.595835 16.2135 150 0.0000 0.600372 16.3369 151 0.0000 0.601577 16.3698 152 0.0000 0.607654 16.5351 153 0.0000 0.617170 16.7940 154 0.0000 0.633396 17.2356 155 0.0000 0.639092 17.3906 156 0.0000 0.640437 17.4272 157 0.0000 0.648628 17.6501 158 0.0000 0.656857 17.8740 159 0.0000 0.667406 18.1610 160 0.0000 0.668303 18.1855 161 0.0000 0.675648 18.3853 162 0.0000 0.689832 18.7713 163 0.0000 0.701346 19.0846 164 0.0000 0.704315 19.1654 165 0.0000 0.711871 19.3710 166 0.0000 0.718883 19.5618 167 0.0000 0.730363 19.8742 168 0.0000 0.739529 20.1236 169 0.0000 0.745047 20.2738 170 0.0000 0.750328 20.4175 171 0.0000 0.769010 20.9258 172 0.0000 0.771148 20.9840 173 0.0000 0.783598 21.3228 174 0.0000 0.795372 21.6432 175 0.0000 0.801309 21.8047 176 0.0000 0.809699 22.0330 177 0.0000 0.813086 22.1252 178 0.0000 0.832554 22.6549 179 0.0000 0.841443 22.8968 180 0.0000 0.850719 23.1492 181 0.0000 0.864114 23.5137 182 0.0000 0.868256 23.6265 183 0.0000 0.879104 23.9216 184 0.0000 0.891329 24.2543 185 0.0000 0.907472 24.6936 186 0.0000 0.913838 24.8668 187 0.0000 0.921472 25.0745 188 0.0000 0.927839 25.2478 189 0.0000 0.947199 25.7746 190 0.0000 0.955899 26.0113 191 0.0000 0.968160 26.3450 192 0.0000 0.974655 26.5217 193 0.0000 0.991431 26.9782 194 0.0000 1.008410 27.4402 195 0.0000 1.014912 27.6172 196 0.0000 1.029366 28.0105 197 0.0000 1.035836 28.1865 198 0.0000 1.043930 28.4068 199 0.0000 1.045874 28.4597 200 0.0000 1.059909 28.8416 201 0.0000 1.065409 28.9912 202 0.0000 1.078806 29.3558 203 0.0000 1.081748 29.4359 204 0.0000 1.086733 29.5715 205 0.0000 1.105061 30.0702 206 0.0000 1.128090 30.6969 207 0.0000 1.148362 31.2485 208 0.0000 1.162237 31.6261 209 0.0000 1.174100 31.9489 210 0.0000 1.179360 32.0920 211 0.0000 1.186323 32.2815 212 0.0000 1.192568 32.4514 213 0.0000 1.201649 32.6985 214 0.0000 1.210916 32.9507 215 0.0000 1.218120 33.1467 216 0.0000 1.222673 33.2706 217 0.0000 1.230553 33.4850 218 0.0000 1.239720 33.7345 219 0.0000 1.253618 34.1127 220 0.0000 1.254877 34.1469 221 0.0000 1.263646 34.3856 222 0.0000 1.269049 34.5326 223 0.0000 1.279684 34.8220 224 0.0000 1.291729 35.1497 225 0.0000 1.308752 35.6130 226 0.0000 1.319848 35.9149 227 0.0000 1.343967 36.5712 228 0.0000 1.353357 36.8267 229 0.0000 1.369560 37.2676 230 0.0000 1.377267 37.4773 231 0.0000 1.382584 37.6220 232 0.0000 1.388383 37.7798 233 0.0000 1.394850 37.9558 234 0.0000 1.418585 38.6017 235 0.0000 1.425777 38.7974 236 0.0000 1.438365 39.1399 237 0.0000 1.443259 39.2731 238 0.0000 1.453534 39.5527 239 0.0000 1.462610 39.7997 240 0.0000 1.469044 39.9747 241 0.0000 1.479649 40.2633 242 0.0000 1.491403 40.5831 243 0.0000 1.495227 40.6872 244 0.0000 1.511087 41.1188 245 0.0000 1.521526 41.4028 246 0.0000 1.526628 41.5417 247 0.0000 1.531330 41.6696 248 0.0000 1.546434 42.0806 249 0.0000 1.557695 42.3870 250 0.0000 1.565203 42.5913 251 0.0000 1.573058 42.8051 252 0.0000 1.584760 43.1235 253 0.0000 1.595224 43.4083 254 0.0000 1.598555 43.4989 255 0.0000 1.616942 43.9992 256 0.0000 1.631410 44.3929 257 0.0000 1.634788 44.4848 258 0.0000 1.644058 44.7371 259 0.0000 1.652196 44.9585 260 0.0000 1.658770 45.1374 261 0.0000 1.662313 45.2338 262 0.0000 1.674415 45.5632 263 0.0000 1.689732 45.9799 264 0.0000 1.691248 46.0212 265 0.0000 1.695933 46.1487 266 0.0000 1.711883 46.5827 267 0.0000 1.720739 46.8237 268 0.0000 1.735519 47.2259 269 0.0000 1.742447 47.4144 270 0.0000 1.754681 47.7473 271 0.0000 1.761215 47.9251 272 0.0000 1.792746 48.7831 273 0.0000 1.802230 49.0412 274 0.0000 1.813797 49.3559 275 0.0000 1.827423 49.7267 276 0.0000 1.839338 50.0509 277 0.0000 1.845781 50.2263 278 0.0000 1.854657 50.4678 279 0.0000 1.859109 50.5889 280 0.0000 1.878593 51.1191 281 0.0000 1.883581 51.2548 282 0.0000 1.895580 51.5814 283 0.0000 1.920682 52.2644 284 0.0000 1.930167 52.5225 285 0.0000 1.938284 52.7434 286 0.0000 1.959247 53.3138 287 0.0000 1.963249 53.4227 288 0.0000 1.982975 53.9595 289 0.0000 1.993497 54.2458 290 0.0000 2.014142 54.8076 291 0.0000 2.023986 55.0755 292 0.0000 2.024508 55.0897 293 0.0000 2.052153 55.8419 294 0.0000 2.058497 56.0145 295 0.0000 2.061252 56.0895 296 0.0000 2.070380 56.3379 297 0.0000 2.073744 56.4295 298 0.0000 2.091711 56.9183 299 0.0000 2.104509 57.2666 300 0.0000 2.129980 57.9597 301 0.0000 2.137665 58.1688 302 0.0000 2.155286 58.6483 303 0.0000 2.166985 58.9667 304 0.0000 2.180326 59.3297 305 0.0000 2.198571 59.8262 306 0.0000 2.198931 59.8359 307 0.0000 2.202842 59.9424 308 0.0000 2.216847 60.3235 309 0.0000 2.219622 60.3990 310 0.0000 2.222779 60.4849 311 0.0000 2.235742 60.8376 312 0.0000 2.264938 61.6321 313 0.0000 2.283327 62.1325 314 0.0000 2.300672 62.6045 315 0.0000 2.320061 63.1321 316 0.0000 2.333180 63.4891 317 0.0000 2.352414 64.0124 318 0.0000 2.361364 64.2560 319 0.0000 2.371314 64.5267 320 0.0000 2.391716 65.0819 321 0.0000 2.407293 65.5058 322 0.0000 2.416951 65.7686 323 0.0000 2.423971 65.9596 324 0.0000 2.446642 66.5765 325 0.0000 2.451863 66.7186 326 0.0000 2.459795 66.9344 327 0.0000 2.484030 67.5939 328 0.0000 2.496635 67.9369 329 0.0000 2.501356 68.0653 330 0.0000 2.503769 68.1310 331 0.0000 2.533707 68.9457 332 0.0000 2.543115 69.2017 333 0.0000 2.553911 69.4955 334 0.0000 2.560084 69.6634 335 0.0000 2.565403 69.8082 336 0.0000 2.571424 69.9720 337 0.0000 2.581780 70.2538 338 0.0000 2.591876 70.5285 339 0.0000 2.600460 70.7621 340 0.0000 2.607110 70.9431 341 0.0000 2.618101 71.2421 342 0.0000 2.623143 71.3793 343 0.0000 2.633108 71.6505 344 0.0000 2.636550 71.7442 345 0.0000 2.645233 71.9805 346 0.0000 2.664497 72.5047 347 0.0000 2.671140 72.6854 348 0.0000 2.683794 73.0297 349 0.0000 2.686032 73.0906 350 0.0000 2.704429 73.5913 351 0.0000 2.715132 73.8825 352 0.0000 2.720433 74.0268 353 0.0000 2.726701 74.1973 354 0.0000 2.734184 74.4009 355 0.0000 2.743049 74.6422 356 0.0000 2.749646 74.8217 357 0.0000 2.769078 75.3505 358 0.0000 2.781565 75.6902 359 0.0000 2.793245 76.0081 360 0.0000 2.799797 76.1863 361 0.0000 2.803500 76.2871 362 0.0000 2.808230 76.4158 363 0.0000 2.820018 76.7366 364 0.0000 2.829029 76.9818 365 0.0000 2.837067 77.2005 366 0.0000 2.842470 77.3475 367 0.0000 2.848606 77.5145 368 0.0000 2.855966 77.7148 369 0.0000 2.866044 77.9890 370 0.0000 2.890535 78.6555 371 0.0000 2.894970 78.7761 372 0.0000 2.918734 79.4228 373 0.0000 2.931321 79.7653 374 0.0000 2.938956 79.9731 375 0.0000 2.956083 80.4391 376 0.0000 2.959605 80.5350 377 0.0000 2.973027 80.9002 378 0.0000 2.974010 80.9269 379 0.0000 2.982066 81.1462 380 0.0000 2.987011 81.2807 381 0.0000 2.995203 81.5036 382 0.0000 3.009866 81.9026 383 0.0000 3.020296 82.1864 384 0.0000 3.023733 82.2800 385 0.0000 3.043176 82.8090 386 0.0000 3.048329 82.9493 387 0.0000 3.052603 83.0656 388 0.0000 3.064469 83.3884 389 0.0000 3.080679 83.8295 390 0.0000 3.092201 84.1431 391 0.0000 3.094813 84.2141 392 0.0000 3.098440 84.3128 393 0.0000 3.109349 84.6097 394 0.0000 3.113839 84.7319 395 0.0000 3.118577 84.8608 396 0.0000 3.126156 85.0670 397 0.0000 3.129488 85.1577 398 0.0000 3.142861 85.5216 399 0.0000 3.156088 85.8815 400 0.0000 3.160199 85.9934 401 0.0000 3.168906 86.2303 402 0.0000 3.177299 86.4587 403 0.0000 3.184195 86.6464 404 0.0000 3.190745 86.8246 405 0.0000 3.200900 87.1009 406 0.0000 3.205820 87.2348 407 0.0000 3.219634 87.6107 408 0.0000 3.223773 87.7233 409 0.0000 3.229283 87.8733 410 0.0000 3.238632 88.1277 411 0.0000 3.246188 88.3333 412 0.0000 3.264428 88.8296 413 0.0000 3.275364 89.1272 414 0.0000 3.282342 89.3171 415 0.0000 3.290766 89.5463 416 0.0000 3.297417 89.7273 417 0.0000 3.303111 89.8822 418 0.0000 3.325112 90.4809 419 0.0000 3.329883 90.6107 420 0.0000 3.337169 90.8090 421 0.0000 3.341778 90.9344 422 0.0000 3.351366 91.1953 423 0.0000 3.357358 91.3584 424 0.0000 3.371264 91.7368 425 0.0000 3.386607 92.1543 426 0.0000 3.390306 92.2549 427 0.0000 3.392796 92.3227 428 0.0000 3.403157 92.6046 429 0.0000 3.414437 92.9116 430 0.0000 3.425769 93.2199 431 0.0000 3.439612 93.5966 432 0.0000 3.445761 93.7639 433 0.0000 3.456109 94.0455 434 0.0000 3.465510 94.3013 435 0.0000 3.474132 94.5359 436 0.0000 3.485871 94.8554 437 0.0000 3.493488 95.0627 438 0.0000 3.498990 95.2124 439 0.0000 3.515385 95.6585 440 0.0000 3.524298 95.9010 441 0.0000 3.543666 96.4281 442 0.0000 3.552414 96.6661 443 0.0000 3.558442 96.8301 444 0.0000 3.586784 97.6014 445 0.0000 3.606426 98.1358 446 0.0000 3.616570 98.4119 447 0.0000 3.628011 98.7232 448 0.0000 3.648979 99.2938 449 0.0000 3.663542 99.6900 450 0.0000 3.673409 99.9585 451 0.0000 3.673749 99.9678 452 0.0000 3.709558 100.9422 453 0.0000 3.718276 101.1794 454 0.0000 3.727295 101.4249 455 0.0000 3.762493 102.3826 456 0.0000 3.785617 103.0119 457 0.0000 3.803620 103.5018 458 0.0000 3.820829 103.9701 459 0.0000 3.838164 104.4417 460 0.0000 3.856114 104.9302 461 0.0000 3.872792 105.3840 462 0.0000 3.898451 106.0822 463 0.0000 3.906222 106.2937 464 0.0000 3.915251 106.5394 465 0.0000 3.924744 106.7977 466 0.0000 3.940679 107.2313 467 0.0000 3.962599 107.8278 468 0.0000 3.974415 108.1493 469 0.0000 3.992494 108.6413 470 0.0000 3.996926 108.7619 471 0.0000 4.021266 109.4242 472 0.0000 4.034971 109.7971 473 0.0000 4.058665 110.4419 474 0.0000 4.077277 110.9484 475 0.0000 4.080816 111.0447 476 0.0000 4.082634 111.0941 477 0.0000 4.117596 112.0455 478 0.0000 4.129565 112.3712 479 0.0000 4.146046 112.8196 480 0.0000 4.163105 113.2838 481 0.0000 4.170592 113.4876 482 0.0000 4.184524 113.8667 483 0.0000 4.191646 114.0605 484 0.0000 4.210193 114.5652 485 0.0000 4.221123 114.8626 486 0.0000 4.233199 115.1912 487 0.0000 4.245615 115.5291 488 0.0000 4.252482 115.7159 489 0.0000 4.267604 116.1274 490 0.0000 4.293842 116.8414 491 0.0000 4.310939 117.3066 492 0.0000 4.330884 117.8494 493 0.0000 4.355713 118.5250 494 0.0000 4.382481 119.2534 495 0.0000 4.395486 119.6072 496 0.0000 4.420168 120.2789 497 0.0000 4.424995 120.4102 498 0.0000 4.433553 120.6431 499 0.0000 4.481942 121.9598 500 0.0000 4.517989 122.9407 501 0.0000 4.565364 124.2299 502 0.0000 4.587328 124.8275 503 0.0000 4.590285 124.9080 504 0.0000 4.601905 125.2242 505 0.0000 4.618257 125.6692 506 0.0000 4.653480 126.6276 507 0.0000 4.659585 126.7938 508 0.0000 4.672941 127.1572 509 0.0000 4.703853 127.9984 510 0.0000 4.768828 129.7664 511 0.0000 4.780466 130.0831 512 0.0000 4.793705 130.4433 513 0.0000 4.794582 130.4672 514 0.0000 4.819158 131.1360 515 0.0000 4.855297 132.1194 516 0.0000 4.880070 132.7935 517 0.0000 4.890705 133.0828 518 0.0000 4.924642 134.0063 519 0.0000 4.961662 135.0137 520 0.0000 4.976673 135.4222 521 0.0000 4.978446 135.4704 522 0.0000 4.998954 136.0285 523 0.0000 5.033580 136.9707 524 0.0000 5.052712 137.4913 525 0.0000 5.086933 138.4225 526 0.0000 5.108581 139.0116 527 0.0000 5.133286 139.6838 528 0.0000 5.146547 140.0447 529 0.0000 5.158777 140.3775 530 0.0000 5.173303 140.7727 531 0.0000 5.187763 141.1662 532 0.0000 5.226864 142.2302 533 0.0000 5.235515 142.4656 534 0.0000 5.246699 142.7699 535 0.0000 5.257972 143.0767 536 0.0000 5.323495 144.8597 537 0.0000 5.330794 145.0583 538 0.0000 5.374104 146.2368 539 0.0000 5.411975 147.2673 540 0.0000 5.423202 147.5728 541 0.0000 5.478264 149.0712 542 0.0000 5.565798 151.4531 543 0.0000 5.581329 151.8757 544 0.0000 5.689352 154.8151 545 0.0000 5.732937 156.0012 546 0.0000 5.745992 156.3564 547 0.0000 5.840497 158.9280 548 0.0000 5.899967 160.5463 549 0.0000 5.963699 162.2805 550 0.0000 6.048631 164.5916 551 0.0000 6.304357 171.5503 552 0.0000 6.348190 172.7430 553 0.0000 6.553818 178.3385 554 0.0000 6.689572 182.0325 555 0.0000 6.764484 184.0710 556 0.0000 7.021638 191.0685 557 0.0000 7.074798 192.5150 558 0.0000 21.969133 597.8105 559 0.0000 22.222515 604.7054 560 0.0000 22.311802 607.1350 561 0.0000 22.414749 609.9363 562 0.0000 22.488452 611.9419 563 0.0000 22.545681 613.4992 564 0.0000 22.560520 613.9030 565 0.0000 22.607351 615.1773 566 0.0000 22.704619 617.8241 567 0.0000 22.824341 621.0819 568 0.0000 22.921560 623.7273 569 0.0000 23.079891 628.0358 570 0.0000 23.290363 633.7630 571 0.0000 31.940939 869.1571 572 0.0000 32.780282 891.9968 573 0.0000 43.870202 1193.7689 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.908426 -514.5244 1 1.0000 -14.218462 -386.9040 2 1.0000 -14.175093 -385.7239 3 1.0000 -10.138704 -275.8882 4 1.0000 -10.096735 -274.7461 5 1.0000 -10.094351 -274.6813 6 1.0000 -10.076055 -274.1834 7 1.0000 -10.065830 -273.9052 8 1.0000 -10.056586 -273.6536 9 1.0000 -10.046878 -273.3895 10 1.0000 -10.045520 -273.3525 11 1.0000 -10.042943 -273.2824 12 1.0000 -10.040058 -273.2039 13 1.0000 -10.037754 -273.1412 14 1.0000 -10.036396 -273.1042 15 1.0000 -10.031196 -272.9627 16 1.0000 -1.012242 -27.5445 17 1.0000 -0.925085 -25.1729 18 1.0000 -0.865591 -23.5539 19 1.0000 -0.830165 -22.5899 20 1.0000 -0.781077 -21.2542 21 1.0000 -0.745997 -20.2996 22 1.0000 -0.736118 -20.0308 23 1.0000 -0.720975 -19.6187 24 1.0000 -0.668531 -18.1916 25 1.0000 -0.621305 -16.9066 26 1.0000 -0.606667 -16.5083 27 1.0000 -0.582754 -15.8575 28 1.0000 -0.577196 -15.7063 29 1.0000 -0.554452 -15.0874 30 1.0000 -0.522695 -14.2232 31 1.0000 -0.494857 -13.4658 32 1.0000 -0.486309 -13.2331 33 1.0000 -0.478250 -13.0138 34 1.0000 -0.464299 -12.6342 35 1.0000 -0.447520 -12.1776 36 1.0000 -0.440768 -11.9939 37 1.0000 -0.433375 -11.7927 38 1.0000 -0.422930 -11.5085 39 1.0000 -0.410143 -11.1606 40 1.0000 -0.407748 -11.0954 41 1.0000 -0.399293 -10.8653 42 1.0000 -0.395106 -10.7514 43 1.0000 -0.383310 -10.4304 44 1.0000 -0.376147 -10.2355 45 1.0000 -0.355855 -9.6833 46 1.0000 -0.338550 -9.2124 47 1.0000 -0.328827 -8.9478 48 1.0000 -0.324844 -8.8395 49 1.0000 -0.313162 -8.5216 50 1.0000 -0.260260 -7.0820 51 1.0000 -0.256331 -6.9751 52 1.0000 -0.250358 -6.8126 53 1.0000 -0.249367 -6.7856 54 1.0000 -0.245085 -6.6691 55 1.0000 -0.205889 -5.6025 56 0.0000 -0.085957 -2.3390 57 0.0000 -0.052400 -1.4259 58 0.0000 -0.033509 -0.9118 59 0.0000 -0.031723 -0.8632 60 0.0000 0.014853 0.4042 61 0.0000 0.028922 0.7870 62 0.0000 0.039886 1.0854 63 0.0000 0.046087 1.2541 64 0.0000 0.053056 1.4437 65 0.0000 0.064473 1.7544 66 0.0000 0.076327 2.0770 67 0.0000 0.078459 2.1350 68 0.0000 0.082222 2.2374 69 0.0000 0.088828 2.4171 70 0.0000 0.095602 2.6015 71 0.0000 0.098585 2.6826 72 0.0000 0.106537 2.8990 73 0.0000 0.119792 3.2597 74 0.0000 0.125175 3.4062 75 0.0000 0.128505 3.4968 76 0.0000 0.135813 3.6957 77 0.0000 0.139211 3.7881 78 0.0000 0.145844 3.9686 79 0.0000 0.150158 4.0860 80 0.0000 0.161490 4.3944 81 0.0000 0.168988 4.5984 82 0.0000 0.178896 4.8680 83 0.0000 0.191360 5.2072 84 0.0000 0.193604 5.2682 85 0.0000 0.199749 5.4354 86 0.0000 0.204117 5.5543 87 0.0000 0.210742 5.7346 88 0.0000 0.215861 5.8739 89 0.0000 0.225071 6.1245 90 0.0000 0.225823 6.1450 91 0.0000 0.233992 6.3673 92 0.0000 0.235899 6.4191 93 0.0000 0.240503 6.5444 94 0.0000 0.245829 6.6894 95 0.0000 0.246551 6.7090 96 0.0000 0.255503 6.9526 97 0.0000 0.259392 7.0584 98 0.0000 0.273937 7.4542 99 0.0000 0.283788 7.7223 100 0.0000 0.287355 7.8193 101 0.0000 0.293498 7.9865 102 0.0000 0.302912 8.2426 103 0.0000 0.306398 8.3375 104 0.0000 0.307184 8.3589 105 0.0000 0.313409 8.5283 106 0.0000 0.324507 8.8303 107 0.0000 0.328552 8.9403 108 0.0000 0.329188 8.9576 109 0.0000 0.341914 9.3039 110 0.0000 0.346142 9.4190 111 0.0000 0.349560 9.5120 112 0.0000 0.356945 9.7130 113 0.0000 0.364561 9.9202 114 0.0000 0.368846 10.0368 115 0.0000 0.372804 10.1445 116 0.0000 0.375282 10.2119 117 0.0000 0.390118 10.6156 118 0.0000 0.391475 10.6526 119 0.0000 0.395314 10.7570 120 0.0000 0.401938 10.9373 121 0.0000 0.406192 11.0530 122 0.0000 0.411210 11.1896 123 0.0000 0.414216 11.2714 124 0.0000 0.418510 11.3882 125 0.0000 0.423085 11.5127 126 0.0000 0.429267 11.6810 127 0.0000 0.431177 11.7329 128 0.0000 0.443621 12.0715 129 0.0000 0.444809 12.1039 130 0.0000 0.445750 12.1295 131 0.0000 0.450639 12.2625 132 0.0000 0.455857 12.4045 133 0.0000 0.463024 12.5995 134 0.0000 0.469329 12.7711 135 0.0000 0.475673 12.9437 136 0.0000 0.485164 13.2020 137 0.0000 0.487808 13.2739 138 0.0000 0.492831 13.4106 139 0.0000 0.495472 13.4825 140 0.0000 0.503926 13.7125 141 0.0000 0.517697 14.0873 142 0.0000 0.528528 14.3820 143 0.0000 0.534754 14.5514 144 0.0000 0.549069 14.9409 145 0.0000 0.551614 15.0102 146 0.0000 0.559648 15.2288 147 0.0000 0.586388 15.9564 148 0.0000 0.588185 16.0053 149 0.0000 0.597086 16.2475 150 0.0000 0.602720 16.4008 151 0.0000 0.603317 16.4171 152 0.0000 0.608807 16.5665 153 0.0000 0.619486 16.8571 154 0.0000 0.634329 17.2610 155 0.0000 0.639596 17.4043 156 0.0000 0.641772 17.4635 157 0.0000 0.649275 17.6677 158 0.0000 0.658221 17.9111 159 0.0000 0.669200 18.2098 160 0.0000 0.669964 18.2306 161 0.0000 0.677161 18.4265 162 0.0000 0.692051 18.8317 163 0.0000 0.703400 19.1405 164 0.0000 0.706818 19.2335 165 0.0000 0.713817 19.4239 166 0.0000 0.719346 19.5744 167 0.0000 0.731028 19.8923 168 0.0000 0.742302 20.1991 169 0.0000 0.747286 20.3347 170 0.0000 0.750735 20.4285 171 0.0000 0.771075 20.9820 172 0.0000 0.772795 21.0288 173 0.0000 0.784162 21.3381 174 0.0000 0.796076 21.6623 175 0.0000 0.801893 21.8206 176 0.0000 0.811588 22.0844 177 0.0000 0.813709 22.1421 178 0.0000 0.833914 22.6920 179 0.0000 0.844521 22.9806 180 0.0000 0.853240 23.2179 181 0.0000 0.866062 23.5667 182 0.0000 0.870297 23.6820 183 0.0000 0.880969 23.9724 184 0.0000 0.891931 24.2707 185 0.0000 0.910551 24.7773 186 0.0000 0.918977 25.0066 187 0.0000 0.923206 25.1217 188 0.0000 0.929016 25.2798 189 0.0000 0.952080 25.9074 190 0.0000 0.960299 26.1311 191 0.0000 0.970525 26.4093 192 0.0000 0.979556 26.6551 193 0.0000 0.993763 27.0417 194 0.0000 1.010720 27.5031 195 0.0000 1.015941 27.6452 196 0.0000 1.034745 28.1568 197 0.0000 1.038548 28.2603 198 0.0000 1.045513 28.4499 199 0.0000 1.052982 28.6531 200 0.0000 1.061210 28.8770 201 0.0000 1.066760 29.0280 202 0.0000 1.081953 29.4414 203 0.0000 1.089133 29.6368 204 0.0000 1.093531 29.7565 205 0.0000 1.107527 30.1373 206 0.0000 1.129939 30.7472 207 0.0000 1.149939 31.2914 208 0.0000 1.165661 31.7193 209 0.0000 1.175737 31.9934 210 0.0000 1.179770 32.1032 211 0.0000 1.188679 32.3456 212 0.0000 1.193471 32.4760 213 0.0000 1.202536 32.7227 214 0.0000 1.215582 33.0777 215 0.0000 1.220755 33.2184 216 0.0000 1.225107 33.3369 217 0.0000 1.232824 33.5468 218 0.0000 1.240649 33.7598 219 0.0000 1.257631 34.2219 220 0.0000 1.261267 34.3208 221 0.0000 1.265526 34.4367 222 0.0000 1.270650 34.5762 223 0.0000 1.282252 34.8918 224 0.0000 1.294841 35.2344 225 0.0000 1.310512 35.6608 226 0.0000 1.322209 35.9791 227 0.0000 1.346646 36.6441 228 0.0000 1.358491 36.9664 229 0.0000 1.375651 37.4334 230 0.0000 1.380614 37.5684 231 0.0000 1.384650 37.6782 232 0.0000 1.389379 37.8069 233 0.0000 1.402604 38.1668 234 0.0000 1.420350 38.6497 235 0.0000 1.427268 38.8379 236 0.0000 1.441361 39.2214 237 0.0000 1.444787 39.3146 238 0.0000 1.454540 39.5801 239 0.0000 1.463264 39.8175 240 0.0000 1.475896 40.1612 241 0.0000 1.481857 40.3234 242 0.0000 1.492786 40.6208 243 0.0000 1.499486 40.8031 244 0.0000 1.512679 41.1621 245 0.0000 1.522384 41.4262 246 0.0000 1.528338 41.5882 247 0.0000 1.533693 41.7339 248 0.0000 1.548007 42.1234 249 0.0000 1.560772 42.4708 250 0.0000 1.568104 42.6703 251 0.0000 1.581166 43.0257 252 0.0000 1.585917 43.1550 253 0.0000 1.597021 43.4572 254 0.0000 1.601567 43.5809 255 0.0000 1.619882 44.0792 256 0.0000 1.632718 44.4285 257 0.0000 1.637850 44.5682 258 0.0000 1.651074 44.9280 259 0.0000 1.653750 45.0008 260 0.0000 1.661967 45.2244 261 0.0000 1.666633 45.3514 262 0.0000 1.674956 45.5779 263 0.0000 1.691719 46.0340 264 0.0000 1.694062 46.0978 265 0.0000 1.697669 46.1959 266 0.0000 1.715447 46.6797 267 0.0000 1.722556 46.8731 268 0.0000 1.740640 47.3652 269 0.0000 1.744803 47.4785 270 0.0000 1.758470 47.8504 271 0.0000 1.765342 48.0374 272 0.0000 1.794609 48.8338 273 0.0000 1.803519 49.0763 274 0.0000 1.816930 49.4412 275 0.0000 1.828500 49.7560 276 0.0000 1.839958 50.0678 277 0.0000 1.848028 50.2874 278 0.0000 1.856666 50.5225 279 0.0000 1.861124 50.6438 280 0.0000 1.880778 51.1786 281 0.0000 1.884527 51.2806 282 0.0000 1.896715 51.6122 283 0.0000 1.924194 52.3600 284 0.0000 1.931066 52.5470 285 0.0000 1.940416 52.8014 286 0.0000 1.964292 53.4511 287 0.0000 1.966436 53.5095 288 0.0000 1.984325 53.9962 289 0.0000 1.996925 54.3391 290 0.0000 2.015593 54.8471 291 0.0000 2.025678 55.1215 292 0.0000 2.028590 55.2007 293 0.0000 2.057861 55.9972 294 0.0000 2.060605 56.0719 295 0.0000 2.064422 56.1758 296 0.0000 2.071766 56.3756 297 0.0000 2.077474 56.5310 298 0.0000 2.097605 57.0787 299 0.0000 2.107937 57.3599 300 0.0000 2.131171 57.9921 301 0.0000 2.138495 58.1914 302 0.0000 2.157453 58.7073 303 0.0000 2.168973 59.0207 304 0.0000 2.182249 59.3820 305 0.0000 2.199614 59.8545 306 0.0000 2.202506 59.9332 307 0.0000 2.203937 59.9722 308 0.0000 2.219458 60.3945 309 0.0000 2.222806 60.4856 310 0.0000 2.225459 60.5578 311 0.0000 2.238696 60.9180 312 0.0000 2.266591 61.6771 313 0.0000 2.285620 62.1949 314 0.0000 2.305940 62.7478 315 0.0000 2.325472 63.2793 316 0.0000 2.334132 63.5150 317 0.0000 2.357196 64.1426 318 0.0000 2.363912 64.3253 319 0.0000 2.374089 64.6022 320 0.0000 2.393939 65.1424 321 0.0000 2.409488 65.5655 322 0.0000 2.421606 65.8952 323 0.0000 2.427410 66.0532 324 0.0000 2.448441 66.6255 325 0.0000 2.454440 66.7887 326 0.0000 2.461164 66.9717 327 0.0000 2.485195 67.6256 328 0.0000 2.498432 67.9858 329 0.0000 2.502845 68.1059 330 0.0000 2.504109 68.1403 331 0.0000 2.535316 68.9895 332 0.0000 2.545740 69.2731 333 0.0000 2.557452 69.5918 334 0.0000 2.561362 69.6982 335 0.0000 2.567719 69.8712 336 0.0000 2.575001 70.0693 337 0.0000 2.583606 70.3035 338 0.0000 2.596524 70.6550 339 0.0000 2.603808 70.8532 340 0.0000 2.610804 71.0436 341 0.0000 2.619299 71.2748 342 0.0000 2.625938 71.4554 343 0.0000 2.637095 71.7590 344 0.0000 2.638416 71.7949 345 0.0000 2.648402 72.0667 346 0.0000 2.665405 72.5294 347 0.0000 2.673533 72.7505 348 0.0000 2.686732 73.1097 349 0.0000 2.691286 73.2336 350 0.0000 2.706351 73.6435 351 0.0000 2.717294 73.9413 352 0.0000 2.722096 74.0720 353 0.0000 2.727857 74.2288 354 0.0000 2.735754 74.4437 355 0.0000 2.745377 74.7055 356 0.0000 2.751281 74.8662 357 0.0000 2.770876 75.3994 358 0.0000 2.784920 75.7815 359 0.0000 2.795497 76.0694 360 0.0000 2.800428 76.2035 361 0.0000 2.805197 76.3333 362 0.0000 2.811538 76.5058 363 0.0000 2.820911 76.7609 364 0.0000 2.832590 77.0787 365 0.0000 2.837475 77.2116 366 0.0000 2.843604 77.3784 367 0.0000 2.850208 77.5581 368 0.0000 2.859367 77.8073 369 0.0000 2.869504 78.0832 370 0.0000 2.893138 78.7263 371 0.0000 2.899110 78.8888 372 0.0000 2.925134 79.5969 373 0.0000 2.933808 79.8330 374 0.0000 2.942752 80.0764 375 0.0000 2.957290 80.4720 376 0.0000 2.963327 80.6362 377 0.0000 2.975078 80.9560 378 0.0000 2.980591 81.1060 379 0.0000 2.984022 81.1994 380 0.0000 2.991667 81.4074 381 0.0000 2.999268 81.6142 382 0.0000 3.012655 81.9785 383 0.0000 3.022491 82.2462 384 0.0000 3.025225 82.3205 385 0.0000 3.048299 82.9484 386 0.0000 3.053187 83.0814 387 0.0000 3.054874 83.1273 388 0.0000 3.067220 83.4633 389 0.0000 3.084527 83.9342 390 0.0000 3.094558 84.2072 391 0.0000 3.096305 84.2547 392 0.0000 3.099316 84.3367 393 0.0000 3.112637 84.6992 394 0.0000 3.115239 84.7700 395 0.0000 3.120390 84.9101 396 0.0000 3.131172 85.2035 397 0.0000 3.133966 85.2795 398 0.0000 3.147862 85.6577 399 0.0000 3.160556 86.0031 400 0.0000 3.166847 86.1743 401 0.0000 3.171281 86.2949 402 0.0000 3.182812 86.6087 403 0.0000 3.187766 86.7435 404 0.0000 3.194843 86.9361 405 0.0000 3.204375 87.1955 406 0.0000 3.208294 87.3021 407 0.0000 3.220960 87.6468 408 0.0000 3.227299 87.8193 409 0.0000 3.230622 87.9097 410 0.0000 3.242269 88.2266 411 0.0000 3.250982 88.4637 412 0.0000 3.267088 88.9020 413 0.0000 3.277964 89.1979 414 0.0000 3.283794 89.3566 415 0.0000 3.291607 89.5692 416 0.0000 3.300030 89.7984 417 0.0000 3.310339 90.0789 418 0.0000 3.328858 90.5828 419 0.0000 3.340180 90.8909 420 0.0000 3.341220 90.9192 421 0.0000 3.345905 91.0467 422 0.0000 3.356776 91.3425 423 0.0000 3.359725 91.4228 424 0.0000 3.374665 91.8293 425 0.0000 3.391492 92.2872 426 0.0000 3.393613 92.3449 427 0.0000 3.397074 92.4391 428 0.0000 3.410794 92.8124 429 0.0000 3.417480 92.9944 430 0.0000 3.427578 93.2691 431 0.0000 3.442458 93.6741 432 0.0000 3.452255 93.9406 433 0.0000 3.458453 94.1093 434 0.0000 3.468930 94.3944 435 0.0000 3.477370 94.6240 436 0.0000 3.487709 94.9054 437 0.0000 3.497738 95.1783 438 0.0000 3.500666 95.2580 439 0.0000 3.517465 95.7151 440 0.0000 3.527537 95.9892 441 0.0000 3.547041 96.5199 442 0.0000 3.557426 96.8025 443 0.0000 3.563843 96.9771 444 0.0000 3.591575 97.7317 445 0.0000 3.609849 98.2290 446 0.0000 3.619494 98.4915 447 0.0000 3.632000 98.8317 448 0.0000 3.654309 99.4388 449 0.0000 3.665238 99.7362 450 0.0000 3.675715 100.0213 451 0.0000 3.679186 100.1157 452 0.0000 3.711186 100.9865 453 0.0000 3.726603 101.4060 454 0.0000 3.731234 101.5320 455 0.0000 3.767546 102.5201 456 0.0000 3.788959 103.1028 457 0.0000 3.810432 103.6871 458 0.0000 3.822546 104.0168 459 0.0000 3.841598 104.5352 460 0.0000 3.856849 104.9502 461 0.0000 3.878890 105.5500 462 0.0000 3.902454 106.1912 463 0.0000 3.909529 106.3837 464 0.0000 3.916869 106.5834 465 0.0000 3.929538 106.9282 466 0.0000 3.945840 107.3718 467 0.0000 3.965551 107.9081 468 0.0000 3.976300 108.2006 469 0.0000 3.994586 108.6982 470 0.0000 3.999418 108.8297 471 0.0000 4.023470 109.4842 472 0.0000 4.039154 109.9110 473 0.0000 4.063623 110.5768 474 0.0000 4.082201 111.0823 475 0.0000 4.083459 111.1166 476 0.0000 4.087816 111.2351 477 0.0000 4.119442 112.0957 478 0.0000 4.133599 112.4809 479 0.0000 4.146831 112.8410 480 0.0000 4.165221 113.3414 481 0.0000 4.170870 113.4951 482 0.0000 4.187965 113.9603 483 0.0000 4.192211 114.0759 484 0.0000 4.212906 114.6390 485 0.0000 4.223376 114.9239 486 0.0000 4.237344 115.3040 487 0.0000 4.246557 115.5547 488 0.0000 4.254476 115.7702 489 0.0000 4.269226 116.1715 490 0.0000 4.299555 116.9968 491 0.0000 4.314455 117.4023 492 0.0000 4.337668 118.0340 493 0.0000 4.357058 118.5616 494 0.0000 4.384917 119.3196 495 0.0000 4.396983 119.6480 496 0.0000 4.423625 120.3730 497 0.0000 4.427995 120.4919 498 0.0000 4.435823 120.7049 499 0.0000 4.484942 122.0415 500 0.0000 4.521242 123.0292 501 0.0000 4.565932 124.2453 502 0.0000 4.588232 124.8521 503 0.0000 4.591869 124.9511 504 0.0000 4.603502 125.2677 505 0.0000 4.624110 125.8284 506 0.0000 4.654338 126.6510 507 0.0000 4.661727 126.8520 508 0.0000 4.673937 127.1843 509 0.0000 4.706300 128.0649 510 0.0000 4.771890 129.8497 511 0.0000 4.785223 130.2125 512 0.0000 4.794731 130.4713 513 0.0000 4.800892 130.6389 514 0.0000 4.820242 131.1654 515 0.0000 4.862152 132.3059 516 0.0000 4.882491 132.8593 517 0.0000 4.896086 133.2293 518 0.0000 4.927802 134.0923 519 0.0000 4.965125 135.1079 520 0.0000 4.979581 135.5013 521 0.0000 4.980098 135.5154 522 0.0000 5.001842 136.1070 523 0.0000 5.035626 137.0263 524 0.0000 5.055661 137.5715 525 0.0000 5.088058 138.4531 526 0.0000 5.109851 139.0461 527 0.0000 5.134597 139.7195 528 0.0000 5.147011 140.0573 529 0.0000 5.160779 140.4319 530 0.0000 5.176899 140.8706 531 0.0000 5.191940 141.2799 532 0.0000 5.227524 142.2482 533 0.0000 5.238091 142.5357 534 0.0000 5.247380 142.7885 535 0.0000 5.259044 143.1059 536 0.0000 5.325469 144.9134 537 0.0000 5.332483 145.1042 538 0.0000 5.377572 146.3312 539 0.0000 5.413476 147.3082 540 0.0000 5.425731 147.6416 541 0.0000 5.480460 149.1309 542 0.0000 5.566106 151.4614 543 0.0000 5.582004 151.8941 544 0.0000 5.690248 154.8395 545 0.0000 5.734785 156.0514 546 0.0000 5.748110 156.4140 547 0.0000 5.842756 158.9895 548 0.0000 5.901805 160.5963 549 0.0000 5.964289 162.2966 550 0.0000 6.049013 164.6020 551 0.0000 6.304898 171.5650 552 0.0000 6.349095 172.7677 553 0.0000 6.554648 178.3610 554 0.0000 6.690706 182.0634 555 0.0000 6.764903 184.0824 556 0.0000 7.022240 191.0849 557 0.0000 7.075726 192.5403 558 0.0000 21.969148 597.8109 559 0.0000 22.225248 604.7797 560 0.0000 22.321833 607.4080 561 0.0000 22.414845 609.9389 562 0.0000 22.489762 611.9775 563 0.0000 22.545854 613.5039 564 0.0000 22.560612 613.9055 565 0.0000 22.607356 615.1774 566 0.0000 22.704624 617.8242 567 0.0000 22.824649 621.0903 568 0.0000 22.922537 623.7539 569 0.0000 23.079899 628.0360 570 0.0000 23.290795 633.7748 571 0.0000 31.941042 869.1599 572 0.0000 32.782437 892.0555 573 0.0000 43.870571 1193.7789 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.201783 0.844000 1 H : 0.106303 -0.012601 2 C : 0.128776 -0.042085 3 C : 0.119157 0.017115 4 O : -0.411593 0.003720 5 N : -0.395917 0.003036 6 H : 0.282076 -0.000010 7 H : 0.283002 0.000147 8 C : -0.193814 -0.057166 9 C : -0.136833 0.077492 10 C : -0.244837 0.051891 11 N : 0.102477 0.071000 12 C : -0.266063 -0.006101 13 H : 0.157332 0.011467 14 H : 0.143792 0.017480 15 H : 0.175793 0.010319 16 C : 0.237953 0.000418 17 H : 0.151311 0.006327 18 H : 0.156137 0.003356 19 C : -0.233691 0.000117 20 C : -0.172510 -0.000275 21 C : -0.128085 0.000471 22 C : -0.182437 -0.000164 23 C : -0.201744 -0.000029 24 H : 0.152127 0.000085 25 H : 0.140552 -0.000001 26 H : 0.149599 0.000012 27 H : 0.138804 -0.000036 28 H : 0.144115 0.000015 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.226028 s : 3.226028 pz : 0.950464 p : 2.884717 px : 0.904272 py : 1.029981 dz2 : 0.025090 d : 0.085217 dxz : 0.013482 dyz : 0.011302 dx2y2 : 0.016565 dxy : 0.018778 f0 : 0.000972 f : 0.005822 f+1 : 0.000651 f-1 : 0.000311 f+2 : 0.000518 f-2 : 0.000989 f+3 : 0.001211 f-3 : 0.001171 1 H s : 0.870559 s : 0.870559 pz : 0.012676 p : 0.023137 px : 0.004355 py : 0.006106 2 C s : 3.151888 s : 3.151888 pz : 1.015180 p : 2.586639 px : 0.812398 py : 0.759061 dz2 : 0.008119 d : 0.123501 dxz : 0.015525 dyz : 0.023917 dx2y2 : 0.042162 dxy : 0.033778 f0 : 0.001491 f : 0.009196 f+1 : 0.000901 f-1 : 0.000751 f+2 : 0.000625 f-2 : 0.001184 f+3 : 0.002387 f-3 : 0.001860 3 C s : 3.055022 s : 3.055022 pz : 0.792855 p : 2.562193 px : 0.964506 py : 0.804833 dz2 : 0.008931 d : 0.241879 dxz : 0.031950 dyz : 0.056746 dx2y2 : 0.048422 dxy : 0.095831 f0 : 0.002520 f : 0.021749 f+1 : 0.001081 f-1 : 0.001472 f+2 : 0.002902 f-2 : 0.001929 f+3 : 0.008538 f-3 : 0.003308 4 O s : 3.765002 s : 3.765002 pz : 1.482305 p : 4.614232 px : 1.766345 py : 1.365582 dz2 : 0.002852 d : 0.030492 dxz : 0.000276 dyz : 0.010252 dx2y2 : 0.008752 dxy : 0.008360 f0 : 0.000193 f : 0.001866 f+1 : 0.000026 f-1 : 0.000195 f+2 : 0.000426 f-2 : 0.000033 f+3 : 0.000552 f-3 : 0.000442 5 N s : 3.411711 s : 3.411711 pz : 1.670554 p : 3.945737 px : 1.145436 py : 1.129747 dz2 : 0.004667 d : 0.035038 dxz : 0.004442 dyz : 0.002537 dx2y2 : 0.014954 dxy : 0.008438 f0 : 0.000628 f : 0.003430 f+1 : 0.000660 f-1 : 0.000641 f+2 : 0.000069 f-2 : 0.000213 f+3 : 0.000506 f-3 : 0.000714 6 H s : 0.681205 s : 0.681205 pz : 0.011574 p : 0.036720 px : 0.005349 py : 0.019796 7 H s : 0.682350 s : 0.682350 pz : 0.010780 p : 0.034648 px : 0.016200 py : 0.007669 8 C s : 3.174928 s : 3.174928 pz : 1.018030 p : 2.920662 px : 0.943152 py : 0.959480 dz2 : 0.009818 d : 0.091104 dxz : 0.008973 dyz : 0.020357 dx2y2 : 0.014876 dxy : 0.037080 f0 : 0.001021 f : 0.007120 f+1 : 0.000995 f-1 : 0.000388 f+2 : 0.001303 f-2 : 0.000826 f+3 : 0.001606 f-3 : 0.000982 9 C s : 3.167087 s : 3.167087 pz : 0.948737 p : 2.832009 px : 0.997911 py : 0.885361 dz2 : 0.011502 d : 0.127728 dxz : 0.014411 dyz : 0.035787 dx2y2 : 0.029821 dxy : 0.036207 f0 : 0.001147 f : 0.010010 f+1 : 0.001049 f-1 : 0.001293 f+2 : 0.001380 f-2 : 0.001657 f+3 : 0.001835 f-3 : 0.001649 10 C s : 3.349758 s : 3.349758 pz : 0.982275 p : 2.771015 px : 0.844929 py : 0.943811 dz2 : 0.005728 d : 0.114806 dxz : 0.026462 dyz : 0.017335 dx2y2 : 0.024214 dxy : 0.041068 f0 : 0.001612 f : 0.009257 f+1 : 0.001043 f-1 : 0.000627 f+2 : 0.001653 f-2 : 0.000317 f+3 : 0.002158 f-3 : 0.001848 11 N s : 3.384164 s : 3.384164 pz : 1.456563 p : 3.423076 px : 0.982438 py : 0.984075 dz2 : 0.007419 d : 0.085895 dxz : 0.013004 dyz : 0.014585 dx2y2 : 0.026878 dxy : 0.024009 f0 : 0.000637 f : 0.004389 f+1 : 0.000569 f-1 : 0.000620 f+2 : 0.000539 f-2 : 0.000417 f+3 : 0.000731 f-3 : 0.000874 12 C s : 3.285052 s : 3.285052 pz : 1.078980 p : 2.860663 px : 0.960894 py : 0.820788 dz2 : 0.010609 d : 0.113106 dxz : 0.020376 dyz : 0.032921 dx2y2 : 0.019680 dxy : 0.029520 f0 : 0.001032 f : 0.007242 f+1 : 0.000545 f-1 : 0.000867 f+2 : 0.000960 f-2 : 0.000677 f+3 : 0.001551 f-3 : 0.001610 13 H s : 0.820378 s : 0.820378 pz : 0.004971 p : 0.022290 px : 0.008529 py : 0.008790 14 H s : 0.834016 s : 0.834016 pz : 0.006688 p : 0.022192 px : 0.007693 py : 0.007812 15 H s : 0.800564 s : 0.800564 pz : 0.008373 p : 0.023643 px : 0.011188 py : 0.004082 16 C s : 3.215309 s : 3.215309 pz : 0.925694 p : 2.401549 px : 0.689145 py : 0.786711 dz2 : 0.006878 d : 0.136427 dxz : 0.024071 dyz : 0.019861 dx2y2 : 0.045262 dxy : 0.040355 f0 : 0.001430 f : 0.008762 f+1 : 0.000862 f-1 : 0.000566 f+2 : 0.001102 f-2 : 0.000776 f+3 : 0.002464 f-3 : 0.001563 17 H s : 0.827821 s : 0.827821 pz : 0.008016 p : 0.020867 px : 0.006576 py : 0.006275 18 H s : 0.822852 s : 0.822852 pz : 0.011288 p : 0.021011 px : 0.005147 py : 0.004575 19 C s : 3.274129 s : 3.274129 pz : 0.983486 p : 2.860797 px : 0.966720 py : 0.910592 dz2 : 0.006063 d : 0.091654 dxz : 0.010992 dyz : 0.015445 dx2y2 : 0.021325 dxy : 0.037828 f0 : 0.001312 f : 0.007111 f+1 : 0.000762 f-1 : 0.000644 f+2 : 0.000992 f-2 : 0.000314 f+3 : 0.001779 f-3 : 0.001308 20 C s : 3.218491 s : 3.218491 pz : 0.966650 p : 2.850801 px : 0.919615 py : 0.964536 dz2 : 0.005888 d : 0.096021 dxz : 0.021364 dyz : 0.006125 dx2y2 : 0.039114 dxy : 0.023530 f0 : 0.001323 f : 0.007197 f+1 : 0.000730 f-1 : 0.000682 f+2 : 0.000338 f-2 : 0.001040 f+3 : 0.001935 f-3 : 0.001148 21 C s : 3.131910 s : 3.131910 pz : 0.963990 p : 2.894743 px : 0.975339 py : 0.955413 dz2 : 0.003716 d : 0.094260 dxz : 0.008361 dyz : 0.019733 dx2y2 : 0.031999 dxy : 0.030450 f0 : 0.001381 f : 0.007173 f+1 : 0.000666 f-1 : 0.000661 f+2 : 0.000666 f-2 : 0.000774 f+3 : 0.001972 f-3 : 0.001053 22 C s : 3.224978 s : 3.224978 pz : 0.970158 p : 2.851205 px : 0.946105 py : 0.934942 dz2 : 0.007101 d : 0.098979 dxz : 0.011231 dyz : 0.015693 dx2y2 : 0.022015 dxy : 0.042938 f0 : 0.001266 f : 0.007275 f+1 : 0.000835 f-1 : 0.000625 f+2 : 0.001052 f-2 : 0.000331 f+3 : 0.001974 f-3 : 0.001193 23 C s : 3.229230 s : 3.229230 pz : 0.979186 p : 2.867874 px : 0.887338 py : 1.001349 dz2 : 0.006142 d : 0.097594 dxz : 0.022011 dyz : 0.006074 dx2y2 : 0.040896 dxy : 0.022470 f0 : 0.001248 f : 0.007046 f+1 : 0.000707 f-1 : 0.000643 f+2 : 0.000358 f-2 : 0.001025 f+3 : 0.001842 f-3 : 0.001223 24 H s : 0.824099 s : 0.824099 pz : 0.005486 p : 0.023773 px : 0.004480 py : 0.013808 25 H s : 0.837320 s : 0.837320 pz : 0.004994 p : 0.022128 px : 0.009081 py : 0.008054 26 H s : 0.828578 s : 0.828578 pz : 0.004906 p : 0.021823 px : 0.003999 py : 0.012918 27 H s : 0.839044 s : 0.839044 pz : 0.005058 p : 0.022152 px : 0.012111 py : 0.004984 28 H s : 0.834097 s : 0.834097 pz : 0.004838 p : 0.021788 px : 0.009437 py : 0.007514 SPIN 0 C s : 0.103898 s : 0.103898 pz : 0.143363 p : 0.740589 px : 0.086367 py : 0.510859 dz2 : -0.001197 d : 0.000120 dxz : 0.001249 dyz : -0.001293 dx2y2 : 0.000914 dxy : 0.000448 f0 : 0.000043 f : -0.000606 f+1 : -0.000004 f-1 : -0.000079 f+2 : -0.000118 f-2 : -0.000156 f+3 : -0.000106 f-3 : -0.000187 1 H s : -0.015895 s : -0.015895 pz : 0.000127 p : 0.003294 px : 0.000399 py : 0.002767 2 C s : -0.006637 s : -0.006637 pz : -0.006407 p : -0.052686 px : -0.015655 py : -0.030624 dz2 : 0.000573 d : 0.016388 dxz : 0.001665 dyz : 0.002421 dx2y2 : 0.011460 dxy : 0.000269 f0 : 0.000007 f : 0.000851 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000067 f-2 : 0.000142 f+3 : 0.000445 f-3 : 0.000181 3 C s : 0.002330 s : 0.002330 pz : 0.005104 p : 0.014347 px : 0.006262 py : 0.002982 dz2 : 0.000102 d : 0.000402 dxz : 0.000241 dyz : 0.000157 dx2y2 : -0.000389 dxy : 0.000291 f0 : -0.000007 f : 0.000036 f+1 : -0.000001 f-1 : -0.000001 f+2 : -0.000014 f-2 : 0.000038 f+3 : 0.000009 f-3 : 0.000011 4 O s : -0.000022 s : -0.000022 pz : 0.000174 p : 0.003513 px : 0.002666 py : 0.000674 dz2 : 0.000029 d : 0.000216 dxz : -0.000001 dyz : 0.000011 dx2y2 : 0.000068 dxy : 0.000109 f0 : 0.000001 f : 0.000013 f+1 : 0.000000 f-1 : 0.000001 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000012 f-3 : -0.000002 5 N s : -0.000094 s : -0.000094 pz : 0.003080 p : 0.002767 px : -0.000375 py : 0.000063 dz2 : -0.000021 d : 0.000359 dxz : 0.000095 dyz : 0.000010 dx2y2 : 0.000245 dxy : 0.000028 f0 : -0.000002 f : 0.000004 f+1 : -0.000002 f-1 : -0.000001 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000007 f-3 : 0.000001 6 H s : -0.000039 s : -0.000039 pz : 0.000018 p : 0.000029 px : -0.000002 py : 0.000013 7 H s : 0.000112 s : 0.000112 pz : 0.000038 p : 0.000036 px : -0.000008 py : 0.000006 8 C s : -0.014948 s : -0.014948 pz : -0.022248 p : -0.058494 px : -0.020786 py : -0.015460 dz2 : 0.002852 d : 0.015549 dxz : 0.002529 dyz : 0.000366 dx2y2 : 0.000502 dxy : 0.009300 f0 : 0.000045 f : 0.000727 f+1 : 0.000110 f-1 : 0.000019 f+2 : 0.000268 f-2 : 0.000046 f+3 : 0.000102 f-3 : 0.000136 9 C s : 0.003478 s : 0.003478 pz : 0.044101 p : 0.071585 px : 0.020725 py : 0.006759 dz2 : 0.000377 d : 0.002519 dxz : 0.001600 dyz : -0.000163 dx2y2 : 0.000349 dxy : 0.000356 f0 : -0.000052 f : -0.000090 f+1 : -0.000034 f-1 : 0.000013 f+2 : -0.000039 f-2 : -0.000016 f+3 : -0.000005 f-3 : 0.000042 10 C s : 0.007586 s : 0.007586 pz : 0.039600 p : 0.041486 px : -0.000703 py : 0.002589 dz2 : 0.000245 d : 0.002847 dxz : 0.002172 dyz : -0.000100 dx2y2 : -0.000422 dxy : 0.000953 f0 : -0.000049 f : -0.000027 f+1 : -0.000031 f-1 : -0.000023 f+2 : 0.000058 f-2 : 0.000012 f+3 : 0.000012 f-3 : -0.000006 11 N s : -0.000913 s : -0.000913 pz : 0.060539 p : 0.071186 px : 0.005340 py : 0.005307 dz2 : 0.000067 d : 0.000779 dxz : 0.000210 dyz : 0.000146 dx2y2 : 0.000191 dxy : 0.000163 f0 : -0.000034 f : -0.000052 f+1 : -0.000027 f-1 : -0.000020 f+2 : 0.000005 f-2 : 0.000002 f+3 : 0.000007 f-3 : 0.000016 12 C s : -0.001822 s : -0.001822 pz : -0.002139 p : -0.005784 px : -0.000675 py : -0.002970 dz2 : 0.000017 d : 0.001385 dxz : -0.000055 dyz : 0.001386 dx2y2 : -0.000019 dxy : 0.000056 f0 : 0.000028 f : 0.000120 f+1 : 0.000001 f-1 : 0.000005 f+2 : 0.000030 f-2 : 0.000046 f+3 : 0.000001 f-3 : 0.000010 13 H s : 0.011175 s : 0.011175 pz : 0.000327 p : 0.000292 px : -0.000007 py : -0.000028 14 H s : 0.017642 s : 0.017642 pz : -0.000059 p : -0.000162 px : -0.000070 py : -0.000034 15 H s : 0.009875 s : 0.009875 pz : 0.000279 p : 0.000444 px : 0.000147 py : 0.000018 16 C s : -0.000099 s : -0.000099 pz : 0.000081 p : 0.000500 px : 0.000319 py : 0.000100 dz2 : -0.000008 d : 0.000018 dxz : 0.000064 dyz : -0.000002 dx2y2 : -0.000033 dxy : -0.000003 f0 : 0.000000 f : -0.000002 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000001 f-2 : -0.000000 f+3 : -0.000002 f-3 : -0.000001 17 H s : 0.006359 s : 0.006359 pz : -0.000010 p : -0.000032 px : -0.000011 py : -0.000011 18 H s : 0.003375 s : 0.003375 pz : -0.000013 p : -0.000019 px : 0.000007 py : -0.000012 19 C s : -0.000083 s : -0.000083 pz : 0.000278 p : 0.000213 px : -0.000090 py : 0.000024 dz2 : -0.000005 d : -0.000011 dxz : 0.000003 dyz : -0.000004 dx2y2 : 0.000007 dxy : -0.000012 f0 : -0.000000 f : -0.000001 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 20 C s : -0.000002 s : -0.000002 pz : -0.000198 p : -0.000283 px : -0.000073 py : -0.000012 dz2 : 0.000002 d : 0.000009 dxz : 0.000010 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000003 f0 : 0.000000 f : 0.000001 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 21 C s : -0.000011 s : -0.000011 pz : 0.000426 p : 0.000487 px : -0.000012 py : 0.000073 dz2 : -0.000001 d : -0.000004 dxz : -0.000000 dyz : -0.000003 dx2y2 : 0.000002 dxy : -0.000002 f0 : -0.000001 f : -0.000001 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 22 C s : 0.000029 s : 0.000029 pz : -0.000210 p : -0.000202 px : -0.000007 py : 0.000015 dz2 : -0.000004 d : 0.000008 dxz : 0.000017 dyz : 0.000011 dx2y2 : -0.000017 dxy : 0.000001 f0 : 0.000000 f : 0.000001 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000001 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 23 C s : 0.000258 s : 0.000258 pz : 0.000225 p : -0.000298 px : -0.000121 py : -0.000403 dz2 : 0.000002 d : 0.000012 dxz : -0.000005 dyz : 0.000014 dx2y2 : 0.000022 dxy : -0.000020 f0 : -0.000000 f : -0.000001 f+1 : -0.000001 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 24 H s : 0.000079 s : 0.000079 pz : -0.000002 p : 0.000006 px : 0.000002 py : 0.000005 25 H s : -0.000004 s : -0.000004 pz : 0.000001 p : 0.000002 px : 0.000001 py : 0.000000 26 H s : 0.000014 s : 0.000014 pz : -0.000001 p : -0.000001 px : -0.000000 py : -0.000000 27 H s : -0.000039 s : -0.000039 pz : 0.000003 p : 0.000003 px : 0.000000 py : 0.000000 28 H s : 0.000016 s : 0.000016 pz : -0.000001 p : -0.000001 px : 0.000000 py : -0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.134285 0.644065 1 H : 0.152041 0.011286 2 C : -0.167194 0.052002 3 C : -0.483064 0.011847 4 O : 0.012798 0.008393 5 N : 0.007020 0.003963 6 H : 0.186501 0.000245 7 H : 0.197596 0.000254 8 C : -0.209545 0.049946 9 C : -0.199900 0.069794 10 C : -0.107641 0.053549 11 N : 0.208280 0.064301 12 C : -0.197243 0.003310 13 H : 0.155591 0.005683 14 H : 0.154564 0.010637 15 H : 0.159443 0.004961 16 C : -0.117181 -0.000043 17 H : 0.157924 0.002869 18 H : 0.159159 0.002086 19 C : -0.118553 0.000184 20 C : -0.148285 -0.000096 21 C : -0.156005 0.000320 22 C : -0.152689 -0.000030 23 C : -0.130916 0.000359 24 H : 0.153736 0.000126 25 H : 0.156019 -0.000008 26 H : 0.154201 -0.000001 27 H : 0.152461 -0.000001 28 H : 0.155166 0.000001 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.834662 s : 2.834662 pz : 0.978489 p : 2.922972 px : 0.984759 py : 0.959724 dz2 : 0.089824 d : 0.339655 dxz : 0.059914 dyz : 0.034203 dx2y2 : 0.074484 dxy : 0.081229 f0 : 0.005490 f : 0.036996 f+1 : 0.004370 f-1 : 0.001835 f+2 : 0.003308 f-2 : 0.006885 f+3 : 0.007990 f-3 : 0.007119 1 H s : 0.782462 s : 0.782462 pz : 0.035980 p : 0.065496 px : 0.012409 py : 0.017108 2 C s : 2.741583 s : 2.741583 pz : 0.901427 p : 2.900519 px : 0.958267 py : 1.040824 dz2 : 0.037529 d : 0.474816 dxz : 0.049995 dyz : 0.077559 dx2y2 : 0.157460 dxy : 0.152273 f0 : 0.003954 f : 0.050276 f+1 : 0.004297 f-1 : 0.004715 f+2 : 0.004443 f-2 : 0.006767 f+3 : 0.014343 f-3 : 0.011756 3 C s : 2.746512 s : 2.746512 pz : 0.766208 p : 2.701515 px : 0.967757 py : 0.967550 dz2 : 0.057889 d : 0.898349 dxz : 0.107580 dyz : 0.176366 dx2y2 : 0.231632 dxy : 0.324883 f0 : 0.007960 f : 0.136689 f+1 : 0.006330 f-1 : 0.010533 f+2 : 0.022857 f-2 : 0.013141 f+3 : 0.053195 f-3 : 0.022672 4 O s : 3.395205 s : 3.395205 pz : 1.392497 p : 4.517630 px : 1.635363 py : 1.489770 dz2 : 0.007638 d : 0.068201 dxz : 0.000298 dyz : 0.015341 dx2y2 : 0.023549 dxy : 0.021376 f0 : 0.000498 f : 0.006165 f+1 : 0.000129 f-1 : 0.000918 f+2 : 0.000876 f-2 : 0.000065 f+3 : 0.001950 f-3 : 0.001730 5 N s : 3.002990 s : 3.002990 pz : 1.518085 p : 3.849075 px : 1.169794 py : 1.161195 dz2 : 0.010749 d : 0.131127 dxz : 0.013218 dyz : 0.007483 dx2y2 : 0.059798 dxy : 0.039878 f0 : 0.000831 f : 0.009787 f+1 : 0.001728 f-1 : 0.001505 f+2 : 0.000239 f-2 : 0.001116 f+3 : 0.002565 f-3 : 0.001802 6 H s : 0.705290 s : 0.705290 pz : 0.032317 p : 0.108209 px : 0.015193 py : 0.060700 7 H s : 0.698388 s : 0.698388 pz : 0.029771 p : 0.104016 px : 0.048320 py : 0.025925 8 C s : 2.781642 s : 2.781642 pz : 0.955928 p : 2.993853 px : 0.971197 py : 1.066728 dz2 : 0.043157 d : 0.390297 dxz : 0.040573 dyz : 0.075664 dx2y2 : 0.087998 dxy : 0.142905 f0 : 0.004637 f : 0.043753 f+1 : 0.004017 f-1 : 0.003809 f+2 : 0.007284 f-2 : 0.004230 f+3 : 0.010915 f-3 : 0.008861 9 C s : 2.769555 s : 2.769555 pz : 0.927146 p : 2.896679 px : 0.941362 py : 1.028172 dz2 : 0.042806 d : 0.474268 dxz : 0.051389 dyz : 0.127230 dx2y2 : 0.115326 dxy : 0.137518 f0 : 0.005122 f : 0.059397 f+1 : 0.003566 f-1 : 0.009133 f+2 : 0.006629 f-2 : 0.010133 f+3 : 0.012086 f-3 : 0.012727 10 C s : 2.794004 s : 2.794004 pz : 0.908882 p : 2.841846 px : 0.876791 py : 1.056173 dz2 : 0.028369 d : 0.422144 dxz : 0.072547 dyz : 0.052594 dx2y2 : 0.113039 dxy : 0.155595 f0 : 0.003459 f : 0.049647 f+1 : 0.005436 f-1 : 0.003961 f+2 : 0.010725 f-2 : 0.001761 f+3 : 0.012844 f-3 : 0.011462 11 N s : 2.906704 s : 2.906704 pz : 1.339497 p : 3.594390 px : 1.125359 py : 1.129533 dz2 : 0.021540 d : 0.273555 dxz : 0.038398 dyz : 0.041319 dx2y2 : 0.091745 dxy : 0.080554 f0 : 0.001801 f : 0.017071 f+1 : 0.001681 f-1 : 0.001883 f+2 : 0.002450 f-2 : 0.001999 f+3 : 0.003178 f-3 : 0.004080 12 C s : 2.797664 s : 2.797664 pz : 1.067126 p : 2.943530 px : 1.000422 py : 0.875982 dz2 : 0.054363 d : 0.411429 dxz : 0.060687 dyz : 0.102124 dx2y2 : 0.091354 dxy : 0.102900 f0 : 0.005455 f : 0.044621 f+1 : 0.003500 f-1 : 0.005125 f+2 : 0.005534 f-2 : 0.007554 f+3 : 0.008562 f-3 : 0.008891 13 H s : 0.780037 s : 0.780037 pz : 0.014100 p : 0.064372 px : 0.025611 py : 0.024661 14 H s : 0.783741 s : 0.783741 pz : 0.018672 p : 0.061695 px : 0.021567 py : 0.021456 15 H s : 0.772509 s : 0.772509 pz : 0.023520 p : 0.068048 px : 0.032462 py : 0.012067 16 C s : 2.740030 s : 2.740030 pz : 0.858244 p : 2.854246 px : 0.964547 py : 1.031454 dz2 : 0.031900 d : 0.473793 dxz : 0.068884 dyz : 0.066240 dx2y2 : 0.162037 dxy : 0.144732 f0 : 0.003423 f : 0.049112 f+1 : 0.004097 f-1 : 0.003924 f+2 : 0.006835 f-2 : 0.005056 f+3 : 0.015957 f-3 : 0.009821 17 H s : 0.782663 s : 0.782663 pz : 0.024447 p : 0.059413 px : 0.017697 py : 0.017269 18 H s : 0.781517 s : 0.781517 pz : 0.033270 p : 0.059323 px : 0.013754 py : 0.012299 19 C s : 2.770597 s : 2.770597 pz : 0.898858 p : 2.935245 px : 1.021454 py : 1.014933 dz2 : 0.027376 d : 0.372789 dxz : 0.036953 dyz : 0.050361 dx2y2 : 0.101030 dxy : 0.157069 f0 : 0.002840 f : 0.039923 f+1 : 0.003598 f-1 : 0.003735 f+2 : 0.006789 f-2 : 0.001960 f+3 : 0.012256 f-3 : 0.008745 20 C s : 2.772464 s : 2.772464 pz : 0.891100 p : 2.950757 px : 1.059391 py : 1.000265 dz2 : 0.027869 d : 0.383183 dxz : 0.076184 dyz : 0.016236 dx2y2 : 0.158476 dxy : 0.104418 f0 : 0.003020 f : 0.041882 f+1 : 0.004297 f-1 : 0.003080 f+2 : 0.002226 f-2 : 0.007012 f+3 : 0.013304 f-3 : 0.008943 21 C s : 2.768399 s : 2.768399 pz : 0.887240 p : 2.953055 px : 1.001879 py : 1.063936 dz2 : 0.025418 d : 0.391006 dxz : 0.025911 dyz : 0.070351 dx2y2 : 0.137275 dxy : 0.132050 f0 : 0.003289 f : 0.043545 f+1 : 0.002892 f-1 : 0.004487 f+2 : 0.004442 f-2 : 0.005024 f+3 : 0.014265 f-3 : 0.009146 22 C s : 2.770039 s : 2.770039 pz : 0.890869 p : 2.948499 px : 1.015093 py : 1.042536 dz2 : 0.030210 d : 0.391092 dxz : 0.038228 dyz : 0.055557 dx2y2 : 0.103138 dxy : 0.163960 f0 : 0.003084 f : 0.043060 f+1 : 0.003732 f-1 : 0.003814 f+2 : 0.007328 f-2 : 0.002321 f+3 : 0.013798 f-3 : 0.008983 23 C s : 2.770606 s : 2.770606 pz : 0.904267 p : 2.946295 px : 1.045289 py : 0.996739 dz2 : 0.026707 d : 0.374297 dxz : 0.073784 dyz : 0.018081 dx2y2 : 0.154306 dxy : 0.101420 f0 : 0.002984 f : 0.039718 f+1 : 0.004452 f-1 : 0.002685 f+2 : 0.002248 f-2 : 0.006566 f+3 : 0.012506 f-3 : 0.008277 24 H s : 0.779884 s : 0.779884 pz : 0.015474 p : 0.066379 px : 0.012494 py : 0.038411 25 H s : 0.781986 s : 0.781986 pz : 0.013959 p : 0.061995 px : 0.025518 py : 0.022518 26 H s : 0.784632 s : 0.784632 pz : 0.013662 p : 0.061167 px : 0.011769 py : 0.035736 27 H s : 0.787101 s : 0.787101 pz : 0.014029 p : 0.060437 px : 0.032377 py : 0.014031 28 H s : 0.784257 s : 0.784257 pz : 0.013376 p : 0.060577 px : 0.026437 py : 0.020764 SPIN 0 C s : 0.056756 s : 0.056756 pz : 0.110765 p : 0.583613 px : 0.056233 py : 0.416615 dz2 : 0.002163 d : 0.003607 dxz : -0.000704 dyz : -0.000289 dx2y2 : 0.003662 dxy : -0.001224 f0 : 0.000518 f : 0.000089 f+1 : 0.000041 f-1 : -0.000061 f+2 : 0.000176 f-2 : -0.000034 f+3 : -0.000194 f-3 : -0.000358 1 H s : -0.000349 s : -0.000349 pz : 0.002244 p : 0.011635 px : 0.001219 py : 0.008172 2 C s : -0.002281 s : -0.002281 pz : -0.001758 p : -0.001820 px : -0.003758 py : 0.003696 dz2 : 0.002360 d : 0.050229 dxz : 0.006644 dyz : 0.006586 dx2y2 : 0.030656 dxy : 0.003983 f0 : 0.000162 f : 0.005874 f+1 : 0.000219 f-1 : 0.000173 f+2 : 0.000499 f-2 : 0.000873 f+3 : 0.002921 f-3 : 0.001027 3 C s : 0.001450 s : 0.001450 pz : 0.003500 p : 0.009588 px : 0.005158 py : 0.000930 dz2 : 0.000373 d : 0.000654 dxz : 0.000607 dyz : 0.000309 dx2y2 : -0.000687 dxy : 0.000052 f0 : 0.000002 f : 0.000155 f+1 : -0.000008 f-1 : -0.000006 f+2 : -0.000045 f-2 : 0.000162 f+3 : 0.000011 f-3 : 0.000039 4 O s : 0.001085 s : 0.001085 pz : 0.000079 p : 0.006781 px : 0.005928 py : 0.000774 dz2 : 0.000059 d : 0.000490 dxz : 0.000003 dyz : 0.000139 dx2y2 : 0.000147 dxy : 0.000142 f0 : 0.000005 f : 0.000037 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000020 f-3 : 0.000001 5 N s : -0.000024 s : -0.000024 pz : 0.003009 p : 0.003033 px : 0.000042 py : -0.000018 dz2 : -0.000011 d : 0.000901 dxz : 0.000293 dyz : 0.000069 dx2y2 : 0.000537 dxy : 0.000013 f0 : 0.000011 f : 0.000053 f+1 : 0.000000 f-1 : -0.000001 f+2 : 0.000002 f-2 : 0.000011 f+3 : 0.000022 f-3 : 0.000007 6 H s : 0.000150 s : 0.000150 pz : 0.000068 p : 0.000095 px : -0.000005 py : 0.000032 7 H s : 0.000118 s : 0.000118 pz : 0.000118 p : 0.000136 px : 0.000004 py : 0.000014 8 C s : -0.002966 s : -0.002966 pz : -0.014388 p : -0.013320 px : -0.004860 py : 0.005927 dz2 : 0.012701 d : 0.061099 dxz : 0.009033 dyz : 0.001759 dx2y2 : 0.002554 dxy : 0.035052 f0 : 0.000324 f : 0.005133 f+1 : 0.001166 f-1 : 0.000103 f+2 : 0.001445 f-2 : 0.000294 f+3 : 0.000528 f-3 : 0.001272 9 C s : 0.005153 s : 0.005153 pz : 0.041153 p : 0.055907 px : 0.008669 py : 0.006085 dz2 : 0.001594 d : 0.008465 dxz : 0.004858 dyz : -0.001016 dx2y2 : 0.000156 dxy : 0.002873 f0 : -0.000109 f : 0.000270 f+1 : 0.000192 f-1 : 0.000237 f+2 : -0.000228 f-2 : 0.000096 f+3 : -0.000058 f-3 : 0.000140 10 C s : 0.003965 s : 0.003965 pz : 0.032535 p : 0.037204 px : -0.000452 py : 0.005121 dz2 : 0.000708 d : 0.011947 dxz : 0.007197 dyz : -0.000743 dx2y2 : -0.000246 dxy : 0.005032 f0 : 0.000053 f : 0.000433 f+1 : -0.000016 f-1 : -0.000019 f+2 : 0.000377 f-2 : 0.000039 f+3 : 0.000015 f-3 : -0.000017 11 N s : 0.001806 s : 0.001806 pz : 0.052679 p : 0.060714 px : 0.004719 py : 0.003316 dz2 : 0.000578 d : 0.001416 dxz : 0.000329 dyz : 0.000492 dx2y2 : -0.000063 dxy : 0.000080 f0 : 0.000111 f : 0.000365 f+1 : 0.000066 f-1 : 0.000102 f+2 : 0.000027 f-2 : 0.000006 f+3 : 0.000002 f-3 : 0.000050 12 C s : -0.000390 s : -0.000390 pz : -0.000582 p : -0.003054 px : -0.000300 py : -0.002172 dz2 : 0.000170 d : 0.005916 dxz : 0.000059 dyz : 0.005040 dx2y2 : 0.000217 dxy : 0.000430 f0 : 0.000209 f : 0.000838 f+1 : 0.000006 f-1 : 0.000034 f+2 : 0.000184 f-2 : 0.000293 f+3 : 0.000038 f-3 : 0.000073 13 H s : 0.004619 s : 0.004619 pz : 0.000906 p : 0.001064 px : -0.000008 py : 0.000166 14 H s : 0.011481 s : 0.011481 pz : -0.000175 p : -0.000844 px : -0.000515 py : -0.000155 15 H s : 0.003306 s : 0.003306 pz : 0.001314 p : 0.001655 px : 0.000263 py : 0.000078 16 C s : 0.000016 s : 0.000016 pz : -0.000028 p : -0.000008 px : 0.000022 py : -0.000002 dz2 : -0.000010 d : -0.000037 dxz : 0.000102 dyz : 0.000000 dx2y2 : -0.000048 dxy : -0.000082 f0 : 0.000001 f : -0.000014 f+1 : -0.000001 f-1 : 0.000000 f+2 : 0.000003 f-2 : -0.000001 f+3 : -0.000007 f-3 : -0.000009 17 H s : 0.002965 s : 0.002965 pz : -0.000027 p : -0.000096 px : -0.000024 py : -0.000045 18 H s : 0.002156 s : 0.002156 pz : -0.000048 p : -0.000070 px : -0.000004 py : -0.000018 19 C s : -0.000008 s : -0.000008 pz : 0.000252 p : 0.000235 px : -0.000013 py : -0.000004 dz2 : -0.000007 d : -0.000041 dxz : -0.000007 dyz : -0.000013 dx2y2 : -0.000005 dxy : -0.000010 f0 : -0.000001 f : -0.000002 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 20 C s : -0.000009 s : -0.000009 pz : -0.000145 p : -0.000176 px : -0.000023 py : -0.000008 dz2 : 0.000005 d : 0.000081 dxz : 0.000063 dyz : 0.000002 dx2y2 : 0.000009 dxy : 0.000001 f0 : 0.000001 f : 0.000008 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000001 f-2 : 0.000006 f+3 : 0.000000 f-3 : 0.000000 21 C s : 0.000010 s : 0.000010 pz : 0.000301 p : 0.000338 px : 0.000016 py : 0.000021 dz2 : 0.000000 d : -0.000024 dxz : -0.000001 dyz : -0.000019 dx2y2 : -0.000003 dxy : -0.000001 f0 : -0.000001 f : -0.000005 f+1 : -0.000000 f-1 : -0.000001 f+2 : -0.000001 f-2 : -0.000001 f+3 : -0.000000 f-3 : -0.000000 22 C s : -0.000000 s : -0.000000 pz : -0.000142 p : -0.000136 px : 0.000001 py : 0.000005 dz2 : 0.000007 d : 0.000097 dxz : 0.000042 dyz : 0.000047 dx2y2 : 0.000004 dxy : -0.000004 f0 : 0.000001 f : 0.000010 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000000 23 C s : 0.000014 s : 0.000014 pz : 0.000354 p : 0.000336 px : -0.000012 py : -0.000006 dz2 : 0.000023 d : 0.000009 dxz : -0.000017 dyz : 0.000016 dx2y2 : 0.000002 dxy : -0.000015 f0 : -0.000001 f : -0.000001 f+1 : -0.000001 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000001 24 H s : 0.000085 s : 0.000085 pz : -0.000001 p : 0.000041 px : 0.000009 py : 0.000033 25 H s : -0.000012 s : -0.000012 pz : 0.000004 p : 0.000005 px : 0.000001 py : -0.000000 26 H s : 0.000004 s : 0.000004 pz : -0.000004 p : -0.000005 px : -0.000001 py : -0.000001 27 H s : -0.000012 s : -0.000012 pz : 0.000009 p : 0.000011 px : 0.000002 py : 0.000001 28 H s : 0.000005 s : 0.000005 pz : -0.000004 p : -0.000004 px : -0.000000 py : -0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.2018 6.0000 -0.2018 3.9245 3.3718 0.5526 1 H 0.8937 1.0000 0.1063 0.9756 0.9748 0.0008 2 C 5.8712 6.0000 0.1288 3.3380 3.3361 0.0018 3 C 5.8808 6.0000 0.1192 4.5524 4.5520 0.0003 4 O 8.4116 8.0000 -0.4116 2.1319 2.1318 0.0001 5 N 7.3959 7.0000 -0.3959 3.0653 3.0653 0.0000 6 H 0.7179 1.0000 0.2821 0.9276 0.9276 0.0000 7 H 0.7170 1.0000 0.2830 0.9417 0.9417 0.0000 8 C 6.1938 6.0000 -0.1938 3.9555 3.9506 0.0049 9 C 6.1368 6.0000 -0.1368 3.9731 3.9669 0.0062 10 C 6.2448 6.0000 -0.2448 4.0265 4.0225 0.0040 11 N 6.8975 7.0000 0.1025 3.2948 3.2907 0.0040 12 C 6.2661 6.0000 -0.2661 3.8759 3.8759 0.0000 13 H 0.8427 1.0000 0.1573 0.9737 0.9735 0.0001 14 H 0.8562 1.0000 0.1438 0.9670 0.9667 0.0003 15 H 0.8242 1.0000 0.1758 0.9699 0.9698 0.0001 16 C 5.7620 6.0000 0.2380 3.5312 3.5312 0.0000 17 H 0.8487 1.0000 0.1513 0.9494 0.9494 0.0000 18 H 0.8439 1.0000 0.1561 0.9480 0.9480 0.0000 19 C 6.2337 6.0000 -0.2337 3.8929 3.8929 0.0000 20 C 6.1725 6.0000 -0.1725 3.9048 3.9048 0.0000 21 C 6.1281 6.0000 -0.1281 3.9076 3.9076 0.0000 22 C 6.1824 6.0000 -0.1824 3.9710 3.9710 0.0000 23 C 6.2017 6.0000 -0.2017 3.8432 3.8432 0.0000 24 H 0.8479 1.0000 0.1521 0.9768 0.9768 0.0000 25 H 0.8594 1.0000 0.1406 0.9616 0.9616 0.0000 26 H 0.8504 1.0000 0.1496 0.9554 0.9554 0.0000 27 H 0.8612 1.0000 0.1388 0.9565 0.9565 0.0000 28 H 0.8559 1.0000 0.1441 0.9598 0.9598 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-H ) : 0.9354 B( 0-C , 2-C ) : 1.0301 B( 0-C , 8-C ) : 1.1215 B( 2-C , 3-C ) : 0.9444 B( 2-C , 4-O ) : -0.1417 B( 2-C , 10-C ) : 1.5801 B( 3-C , 4-O ) : 2.1094 B( 3-C , 5-N ) : 1.3413 B( 5-N , 6-H ) : 0.8880 B( 5-N , 7-H ) : 0.8640 B( 8-C , 9-C ) : 1.7753 B( 8-C , 14-H ) : 0.9461 B( 9-C , 11-N ) : 1.1216 B( 9-C , 15-H ) : 0.9268 B( 10-C , 11-N ) : 1.1415 B( 10-C , 13-H ) : 0.9728 B( 11-N , 12-C ) : 0.9707 B( 12-C , 16-C ) : 0.9149 B( 12-C , 17-H ) : 0.9392 B( 12-C , 18-H ) : 0.9463 B( 16-C , 19-C ) : 1.2988 B( 16-C , 23-C ) : 1.2890 B( 19-C , 20-C ) : 1.3923 B( 19-C , 25-H ) : 0.9984 B( 20-C , 21-C ) : 1.3913 B( 20-C , 26-H ) : 0.9802 B( 21-C , 22-C ) : 1.4138 B( 21-C , 27-H ) : 0.9608 B( 22-C , 23-C ) : 1.4201 B( 22-C , 28-H ) : 0.9796 B( 23-C , 24-H ) : 0.9623 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 29 sec Total time .... 149.113 sec Sum of individual times .... 147.879 sec ( 99.2%) Fock matrix formation .... 142.120 sec ( 95.3%) Split-RI-J .... 12.886 sec ( 9.1% of F) Chain of spheres X .... 109.732 sec ( 77.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 7.936 sec ( 5.6% of F) Basis function eval. .... 1.079 sec ( 13.6% of XC) Density eval. .... 2.528 sec ( 31.9% of XC) XC-Functional eval. .... 0.113 sec ( 1.4% of XC) XC-Potential eval. .... 3.905 sec ( 49.2% of XC) Diagonalization .... 2.020 sec ( 1.4%) Density matrix formation .... 0.107 sec ( 0.1%) Population analysis .... 0.177 sec ( 0.1%) Initial guess .... 0.574 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.143 sec ( 0.8%) Grid generation .... 1.738 sec ( 1.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.634022948277 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000982177 -0.043301373 0.006399130 2 H : -0.008150289 0.027371555 -0.005564395 3 C : -0.012161280 -0.006532983 -0.003133543 4 C : 0.002670379 -0.014716102 -0.002793970 5 O : -0.004790337 0.018697174 0.002882900 6 N : 0.002471689 -0.015427678 0.000295636 7 H : 0.001839460 0.014317441 0.000918181 8 H : -0.021531285 -0.010808053 0.000993307 9 C : 0.030214422 0.032703019 0.011739569 10 C : 0.025301020 -0.023087309 0.005177549 11 C : -0.037628622 0.010882284 -0.008969803 12 N : 0.015285238 0.019425955 -0.007616114 13 C : -0.002346570 -0.006391963 -0.003750700 14 H : -0.008873859 -0.006532331 0.001003849 15 H : -0.001186837 -0.000642710 0.003492743 16 H : -0.004136594 -0.015198259 -0.001108662 17 C : -0.008065705 0.008608622 -0.001976242 18 H : -0.007789319 0.001785583 0.008464792 19 H : -0.001920439 0.006373453 -0.010144578 20 C : -0.010213982 0.012347975 -0.003814718 21 C : 0.008279810 0.013847972 0.002199241 22 C : 0.004222029 -0.000131320 0.001548730 23 C : 0.011590120 -0.008818557 0.002965545 24 C : 0.005240172 -0.020779235 -0.002101755 25 H : 0.010505126 0.007652619 0.001804749 26 H : 0.003662507 0.000358743 -0.000623270 27 H : 0.003150115 -0.001450781 0.000289386 28 H : 0.001152642 -0.001283101 -0.000165254 29 H : 0.002103808 0.001194205 0.001540221 Difference to translation invariance: : -0.0001244035 0.0004648480 -0.0000474759 Norm of the cartesian gradient ... 0.1119724197 RMS gradient ... 0.0120047035 MAX gradient ... 0.0433013731 ------- TIMINGS ------- Total SCF gradient time ... 24.391 sec One electron gradient .... 0.306 sec ( 1.3%) Prescreening matrices .... 0.233 sec ( 1.0%) RI-J Coulomb gradient .... 2.078 sec ( 8.5%) COSX gradient .... 13.385 sec ( 54.9%) XC gradient .... 5.477 sec ( 22.5%) CPCM gradient .... 2.095 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.034 sec ( 0.1%) Potential .... 2.060 sec ( 8.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.634022948 Eh Current gradient norm .... 0.111972420 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 .... 0.904454615 Lowest eigenvalues of augmented Hessian: -0.047792852 0.008109938 0.011295857 0.013938063 0.015413677 Length of the computed step .... 0.471632138 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.047793 iter: 1 x= -0.077753 g= 4.420499 f(x)= 0.132437 iter: 2 x= -0.108733 g= 1.656432 f(x)= 0.051317 iter: 3 x= -0.125733 g= 0.855118 f(x)= 0.014537 iter: 4 x= -0.128643 g= 0.648429 f(x)= 0.001887 iter: 5 x= -0.128708 g= 0.621158 f(x)= 0.000040 iter: 6 x= -0.128708 g= 0.620574 f(x)= 0.000000 iter: 7 x= -0.128708 g= 0.620574 f(x)= 0.000000 The output lambda is .... -0.128708 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1766098260 RMS(Int)= 0.5203495506 Iter 1: RMS(Cart)= 0.0080167556 RMS(Int)= 0.0029063601 Iter 2: RMS(Cart)= 0.0006731551 RMS(Int)= 0.0001522845 Iter 3: RMS(Cart)= 0.0000712593 RMS(Int)= 0.0000317713 Iter 4: RMS(Cart)= 0.0000077814 RMS(Int)= 0.0000019961 Iter 5: RMS(Cart)= 0.0000008675 RMS(Int)= 0.0000004110 Iter 6: RMS(Cart)= 0.0000000999 RMS(Int)= 0.0000000294 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0112989598 0.0001000000 NO MAX gradient 0.0644750067 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1175097012 0.0040000000 NO ........................................................ Max(Bonds) 0.0622 Max(Angles) 3.83 Max(Dihed) 4.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0998 0.002360 -0.0026 1.0972 2. B(C 2,C 0) 1.5011 0.014391 -0.0145 1.4867 3. B(C 3,C 2) 1.5077 0.020916 -0.0207 1.4869 4. B(O 4,C 3) 1.2201 -0.018332 0.0083 1.2284 5. B(N 5,C 3) 1.3548 0.008133 -0.0056 1.3492 6. B(H 6,N 5) 1.0229 0.014316 -0.0140 1.0089 7. B(H 7,N 5) 1.0348 0.024099 -0.0243 1.0104 8. B(C 8,C 0) 1.4881 0.025394 -0.0229 1.4652 9. B(C 9,C 8) 1.3192 -0.023907 0.0144 1.3336 10. B(C 10,C 2) 1.3761 0.024037 -0.0173 1.3587 11. B(N 11,C 10) 1.4621 0.064475 -0.0622 1.3999 12. B(N 11,C 9) 1.4222 0.032426 -0.0268 1.3954 13. B(C 12,N 11) 1.4833 0.018681 -0.0188 1.4645 14. B(H 13,C 10) 1.0864 0.001681 -0.0018 1.0846 15. B(H 14,C 8) 1.0865 0.001104 -0.0012 1.0854 16. B(H 15,C 9) 1.0676 -0.007244 0.0074 1.0749 17. B(C 16,C 12) 1.5763 0.033513 -0.0400 1.5364 18. B(H 17,C 12) 1.1115 0.010640 -0.0122 1.0993 19. B(H 18,C 12) 1.1127 0.011763 -0.0135 1.0992 20. B(C 19,C 16) 1.4179 0.022254 -0.0173 1.4005 21. B(C 20,C 19) 1.4065 0.020427 -0.0152 1.3913 22. B(C 21,C 20) 1.3915 0.008453 -0.0058 1.3857 23. B(C 22,C 21) 1.3860 0.002847 -0.0017 1.3844 24. B(C 23,C 22) 1.3993 0.010191 -0.0072 1.3920 25. B(C 23,C 16) 1.4310 0.032854 -0.0263 1.4047 26. B(H 24,C 23) 1.0688 -0.007824 0.0080 1.0768 27. B(H 25,C 19) 1.0815 -0.002471 0.0026 1.0841 28. B(H 26,C 20) 1.0826 -0.000902 0.0010 1.0836 29. B(H 27,C 21) 1.0848 0.000583 -0.0006 1.0842 30. B(H 28,C 22) 1.0849 0.000990 -0.0011 1.0839 31. A(H 1,C 0,C 2) 101.89 -0.020352 3.83 105.72 32. A(C 2,C 0,C 8) 112.12 0.015852 -1.39 110.73 33. A(H 1,C 0,C 8) 119.04 0.000107 0.40 119.43 34. A(C 0,C 2,C 10) 117.02 -0.009997 0.99 118.01 35. A(C 0,C 2,C 3) 114.43 -0.008773 1.04 115.46 36. A(C 3,C 2,C 10) 128.30 0.018868 -2.00 126.30 37. A(C 2,C 3,O 4) 118.41 -0.004927 0.60 119.00 38. A(O 4,C 3,N 5) 117.92 -0.019769 1.98 119.90 39. A(C 2,C 3,N 5) 123.65 0.024659 -2.56 121.10 40. A(C 3,N 5,H 7) 118.72 0.002209 -0.26 118.46 41. A(C 3,N 5,H 6) 122.52 -0.002817 0.34 122.85 42. A(H 6,N 5,H 7) 118.76 0.000607 -0.08 118.68 43. A(C 0,C 8,H 14) 120.39 -0.002681 0.20 120.58 44. A(C 9,C 8,H 14) 118.99 -0.001158 0.07 119.06 45. A(C 0,C 8,C 9) 120.39 0.003952 -0.28 120.11 46. A(C 8,C 9,N 11) 121.22 0.000260 0.09 121.31 47. A(N 11,C 9,H 15) 122.27 0.014183 -1.73 120.54 48. A(C 8,C 9,H 15) 116.30 -0.014080 1.58 117.88 49. A(C 2,C 10,N 11) 120.40 -0.009067 0.81 121.21 50. A(N 11,C 10,H 13) 119.41 0.015688 -1.74 117.66 51. A(C 2,C 10,H 13) 120.10 -0.006772 0.97 121.07 52. A(C 10,N 11,C 12) 122.13 0.023184 -2.76 119.37 53. A(C 9,N 11,C 12) 121.60 -0.022189 2.51 124.11 54. A(C 9,N 11,C 10) 115.38 -0.000635 0.18 115.56 55. A(H 17,C 12,H 18) 106.53 -0.000268 -0.10 106.43 56. A(C 16,C 12,H 18) 106.20 0.002505 -0.46 105.75 57. A(N 11,C 12,H 18) 108.79 0.003427 -0.56 108.23 58. A(C 16,C 12,H 17) 106.72 0.002424 -0.16 106.56 59. A(N 11,C 12,H 17) 106.23 -0.000971 0.35 106.58 60. A(N 11,C 12,C 16) 121.51 -0.006589 0.85 122.35 61. A(C 12,C 16,C 19) 116.15 0.013101 -1.42 114.74 62. A(C 19,C 16,C 23) 115.41 -0.010939 1.11 116.52 63. A(C 12,C 16,C 23) 128.44 -0.002153 0.31 128.74 64. A(C 20,C 19,H 25) 117.73 -0.002373 0.32 118.04 65. A(C 16,C 19,H 25) 120.32 0.002853 -0.31 120.01 66. A(C 16,C 19,C 20) 121.95 -0.000487 -0.01 121.94 67. A(C 21,C 20,H 26) 118.90 -0.004581 0.52 119.42 68. A(C 19,C 20,H 26) 120.62 0.002254 -0.29 120.33 69. A(C 19,C 20,C 21) 120.47 0.002322 -0.23 120.24 70. A(C 22,C 21,H 27) 119.79 -0.003639 0.37 120.15 71. A(C 20,C 21,H 27) 120.82 -0.000340 -0.02 120.79 72. A(C 20,C 21,C 22) 119.39 0.003970 -0.34 119.04 73. A(C 23,C 22,H 28) 120.02 0.002750 -0.36 119.66 74. A(C 21,C 22,H 28) 119.48 -0.002338 0.24 119.72 75. A(C 21,C 22,C 23) 120.51 -0.000412 0.12 120.62 76. A(C 22,C 23,H 24) 112.46 -0.013289 1.55 114.01 77. A(C 16,C 23,H 24) 125.53 0.007932 -0.97 124.55 78. A(C 16,C 23,C 22) 122.02 0.005373 -0.58 121.43 79. D(C 10,C 2,C 0,C 8) 34.73 0.000713 -0.88 33.85 80. D(C 3,C 2,C 0,C 8) -150.52 0.002849 -0.76 -151.29 81. D(C 3,C 2,C 0,H 1) 81.08 0.007304 -3.05 78.03 82. D(C 10,C 2,C 0,H 1) -93.66 0.005168 -3.18 -96.84 83. D(N 5,C 3,C 2,C 10) -3.54 -0.001192 0.69 -2.85 84. D(O 4,C 3,C 2,C 10) 178.14 0.000701 0.01 178.14 85. D(N 5,C 3,C 2,C 0) -177.57 -0.001528 0.33 -177.24 86. D(O 4,C 3,C 2,C 0) 4.11 0.000365 -0.35 3.76 87. D(H 7,N 5,C 3,O 4) -0.00 -0.000588 0.24 0.24 88. D(H 6,N 5,C 3,O 4) 179.44 -0.000711 0.29 179.73 89. D(H 7,N 5,C 3,C 2) -178.33 0.001069 -0.41 -178.75 90. D(H 6,N 5,C 3,C 2) 1.11 0.000946 -0.37 0.74 91. D(C 9,C 8,C 0,C 2) -28.79 -0.002088 0.34 -28.45 92. D(C 9,C 8,C 0,H 1) 89.91 -0.016476 4.73 94.64 93. D(H 14,C 8,C 0,H 1) -95.62 -0.015171 4.52 -91.10 94. D(H 14,C 8,C 0,C 2) 145.68 -0.000783 0.13 145.82 95. D(H 15,C 9,C 8,H 14) -1.94 -0.002350 0.43 -1.51 96. D(N 11,C 9,C 8,H 14) -176.80 -0.007519 1.29 -175.51 97. D(N 11,C 9,C 8,C 0) -2.25 -0.006321 1.10 -1.15 98. D(H 15,C 9,C 8,C 0) 172.60 -0.001152 0.24 172.84 99. D(H 13,C 10,C 2,C 3) -1.60 0.001897 -0.31 -1.91 100. D(H 13,C 10,C 2,C 0) 172.30 0.002360 0.05 172.35 101. D(N 11,C 10,C 2,C 3) 174.86 -0.000408 0.45 175.31 102. D(N 11,C 10,C 2,C 0) -11.24 0.000054 0.81 -10.43 103. D(C 9,N 11,C 10,H 13) 156.34 0.000433 0.36 156.70 104. D(C 9,N 11,C 10,C 2) -20.15 0.003507 -0.49 -20.64 105. D(C 12,N 11,C 9,H 15) 22.50 0.002391 -0.63 21.87 106. D(C 12,N 11,C 9,C 8) -162.95 0.006356 -1.37 -164.32 107. D(C 10,N 11,C 9,H 15) -146.93 -0.002412 0.11 -146.82 108. D(C 12,N 11,C 10,C 2) 170.48 0.003967 -0.36 170.12 109. D(C 10,N 11,C 9,C 8) 27.61 0.001552 -0.63 26.99 110. D(C 12,N 11,C 10,H 13) -13.04 0.000893 0.50 -12.54 111. D(H 18,C 12,N 11,C 10) -58.41 -0.002120 1.07 -57.34 112. D(H 18,C 12,N 11,C 9) 132.87 -0.004293 1.50 134.37 113. D(H 17,C 12,N 11,C 10) 55.93 -0.001298 0.86 56.79 114. D(H 17,C 12,N 11,C 9) -112.79 -0.003471 1.29 -111.50 115. D(C 16,C 12,N 11,C 10) 177.93 -0.003618 1.57 179.50 116. D(C 16,C 12,N 11,C 9) 9.21 -0.005791 2.00 11.21 117. D(C 23,C 16,C 12,H 18) -111.30 -0.003770 1.58 -109.72 118. D(C 23,C 16,C 12,H 17) 135.32 -0.005682 1.98 137.30 119. D(C 23,C 16,C 12,N 11) 13.56 -0.001708 1.02 14.58 120. D(C 19,C 16,C 12,H 18) 68.34 -0.001830 0.84 69.18 121. D(C 19,C 16,C 12,H 17) -45.04 -0.003742 1.23 -43.80 122. D(C 19,C 16,C 12,N 11) -166.80 0.000232 0.28 -166.53 123. D(H 25,C 19,C 16,C 23) 176.97 -0.000285 0.19 177.16 124. D(H 25,C 19,C 16,C 12) -2.72 -0.001987 0.84 -1.88 125. D(C 20,C 19,C 16,C 23) -3.98 -0.000752 0.35 -3.63 126. D(C 20,C 19,C 16,C 12) 176.33 -0.002453 0.99 177.33 127. D(H 26,C 20,C 19,H 25) -0.27 0.000077 0.03 -0.24 128. D(H 26,C 20,C 19,C 16) -179.35 0.000485 -0.12 -179.46 129. D(C 21,C 20,C 19,H 25) 178.78 -0.000384 0.24 179.02 130. D(C 21,C 20,C 19,C 16) -0.29 0.000024 0.09 -0.20 131. D(H 27,C 21,C 20,H 26) 0.85 0.000084 0.00 0.85 132. D(H 27,C 21,C 20,C 19) -178.23 0.000475 -0.20 -178.42 133. D(C 22,C 21,C 20,H 26) -177.93 0.000601 -0.12 -178.05 134. D(C 22,C 21,C 20,C 19) 3.00 0.000992 -0.32 2.68 135. D(H 28,C 22,C 21,H 27) -0.13 0.000415 -0.16 -0.29 136. D(H 28,C 22,C 21,C 20) 178.66 -0.000056 -0.04 178.62 137. D(C 23,C 22,C 21,H 27) -179.96 0.000432 -0.15 -180.11 138. D(C 23,C 22,C 21,C 20) -1.17 -0.000040 -0.03 -1.20 139. D(H 24,C 23,C 16,C 12) 6.01 0.001789 -0.70 5.31 140. D(C 22,C 23,C 16,C 19) 5.83 0.001899 -0.72 5.11 141. D(C 22,C 23,C 16,C 12) -174.52 0.003899 -1.47 -175.99 142. D(H 24,C 23,C 22,H 28) -3.73 0.000147 -0.07 -3.80 143. D(H 24,C 23,C 22,C 21) 176.10 0.000122 -0.08 176.02 144. D(C 16,C 23,C 22,H 28) 176.74 -0.001803 0.62 177.36 145. D(C 16,C 23,C 22,C 21) -3.43 -0.001829 0.61 -2.81 146. D(H 24,C 23,C 16,C 19) -173.63 -0.000212 0.05 -173.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.017586 0.129457 -0.582053 H 0.035060 -0.082658 -1.658429 C -1.026547 1.170964 -0.393859 C -2.430066 0.680440 -0.416787 O -2.637701 -0.526361 -0.514395 N -3.468709 1.535168 -0.312401 H -3.349575 2.533300 -0.226147 H -4.405637 1.156850 -0.313293 C 1.258786 0.510857 0.096810 C 1.560202 1.798830 0.265909 C -0.628950 2.468578 -0.326735 N 0.724554 2.807868 -0.214071 C 1.129225 4.207385 -0.363521 H -1.353134 3.275926 -0.314108 H 1.895539 -0.243274 0.548278 H 2.416495 2.039628 0.869452 C 2.593159 4.657384 -0.241884 H 0.562481 4.779308 0.384898 H 0.789348 4.560520 -1.347402 C 2.772428 6.040684 -0.115785 C 4.031198 6.606941 0.059236 C 5.156945 5.801085 0.117926 C 5.015247 4.435056 -0.056001 C 3.758406 3.873131 -0.261786 H 3.778110 2.813372 -0.451517 H 1.914573 6.703041 -0.140492 H 4.138878 7.680162 0.162704 H 6.139231 6.230585 0.279406 H 5.891078 3.796912 -0.034770 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.033232 0.244638 -1.099920 1 H 1.0000 0 1.008 0.066253 -0.156200 -3.133976 2 C 6.0000 0 12.011 -1.939892 2.212800 -0.744285 3 C 6.0000 0 12.011 -4.592160 1.285845 -0.787614 4 O 8.0000 0 15.999 -4.984532 -0.994677 -0.972066 5 N 7.0000 0 14.007 -6.554910 2.901047 -0.590353 6 H 1.0000 0 1.008 -6.329779 4.787244 -0.427357 7 H 1.0000 0 1.008 -8.325448 2.186130 -0.592038 8 C 6.0000 0 12.011 2.378760 0.965381 0.182944 9 C 6.0000 0 12.011 2.948355 3.399297 0.502494 10 C 6.0000 0 12.011 -1.188542 4.664936 -0.617440 11 N 7.0000 0 14.007 1.369209 5.306102 -0.404536 12 C 6.0000 0 12.011 2.133925 7.950805 -0.686955 13 H 1.0000 0 1.008 -2.557052 6.190603 -0.593579 14 H 1.0000 0 1.008 3.582049 -0.459722 1.036095 15 H 1.0000 0 1.008 4.566514 3.854339 1.643027 16 C 6.0000 0 12.011 4.900360 8.801180 -0.457094 17 H 1.0000 0 1.008 1.062936 9.031583 0.727352 18 H 1.0000 0 1.008 1.491651 8.618134 -2.546221 19 C 6.0000 0 12.011 5.239130 11.415238 -0.218802 20 C 6.0000 0 12.011 7.617860 12.485309 0.111940 21 C 6.0000 0 12.011 9.745213 10.962463 0.222848 22 C 6.0000 0 12.011 9.477444 8.381041 -0.105827 23 C 6.0000 0 12.011 7.102358 7.319157 -0.494704 24 H 1.0000 0 1.008 7.139593 5.316502 -0.853244 25 H 1.0000 0 1.008 3.618019 12.666911 -0.265492 26 H 1.0000 0 1.008 7.821345 14.513403 0.307466 27 H 1.0000 0 1.008 11.601466 11.774100 0.528002 28 H 1.0000 0 1.008 11.132524 7.175124 -0.065707 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.097216143095 0.00000000 0.00000000 C 1 2 0 1.486729663229 105.71131617 0.00000000 C 3 1 2 1.486945478048 115.45799036 78.02978261 O 4 3 1 1.228416327978 119.00265330 3.76368157 N 4 3 1 1.349160880553 121.09551558 182.76521642 H 6 4 3 1.008910837520 122.85175404 0.74072960 H 6 4 3 1.010425529665 118.46205678 181.25038190 C 1 2 3 1.465229731496 119.42906042 234.49156830 C 9 1 2 1.333536830723 120.10765631 94.64679099 C 3 1 2 1.358819974785 118.01724234 263.15993267 N 10 9 1 1.395294682563 121.29690868 358.84324537 C 12 10 9 1.464493133638 124.10428788 195.67205781 H 11 3 1 1.084625744948 121.06677406 172.33930580 H 9 1 2 1.085353661145 120.58625837 268.90091392 H 10 9 1 1.074935153372 117.87916961 172.82097573 C 13 12 10 1.536358722427 122.35206069 11.21492149 H 13 12 10 1.099283515890 106.57374143 248.49925965 H 13 12 10 1.099201156892 108.23494429 134.37252610 C 17 13 12 1.400555996021 114.73259208 193.47814680 C 20 17 13 1.391323300848 121.94515799 177.32335972 C 21 20 17 1.385695958662 120.24156288 359.80610213 C 22 21 20 1.384328609786 119.03788833 2.68344187 C 23 22 21 1.392033203477 120.61897632 358.79305123 H 24 23 22 1.076789716349 114.00482728 176.01053556 H 20 17 13 1.084085908370 120.00759320 358.11954941 H 21 20 17 1.083560852061 120.33323533 180.54098497 H 22 21 20 1.084173811351 120.79594123 181.57590786 H 23 22 21 1.083862470314 119.72335048 178.61116938 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.073438020168 0.00000000 0.00000000 C 1 2 0 2.809511898680 105.71131617 0.00000000 C 3 1 2 2.809919729583 115.45799036 78.02978261 O 4 3 1 2.321370438315 119.00265330 3.76368157 N 4 3 1 2.549544574845 121.09551558 182.76521642 H 6 4 3 1.906565176458 122.85175404 0.74072960 H 6 4 3 1.909427529789 118.46205678 181.25038190 C 1 2 3 2.768882915806 119.42906042 234.49156830 C 9 1 2 2.520019399564 120.10765631 94.64679099 C 3 1 2 2.567797617645 118.01724234 263.15993267 N 10 9 1 2.636724826160 121.29690868 358.84324537 C 12 10 9 2.767490947584 124.10428788 195.67205781 H 11 3 1 2.049645615753 121.06677406 172.33930580 H 9 1 2 2.051021178013 120.58625837 268.90091392 H 10 9 1 2.031333051597 117.87916961 172.82097573 C 13 12 10 2.903297228849 122.35206069 11.21492149 H 13 12 10 2.077344788566 106.57374143 248.49925965 H 13 12 10 2.077189152615 108.23494429 134.37252610 C 17 13 12 2.646667267702 114.73259208 193.47814680 C 20 17 13 2.629220002347 121.94515799 177.32335972 C 21 20 17 2.618585866752 120.24156288 359.80610213 C 22 21 20 2.616001951847 119.03788833 2.68344187 C 23 22 21 2.630561523896 120.61897632 358.79305123 H 24 23 22 2.034837667722 114.00482728 176.01053556 H 20 17 13 2.048625472462 120.00759320 358.11954941 H 21 20 17 2.047633259833 120.33323533 180.54098497 H 22 21 20 2.048791585023 120.79594123 181.57590786 H 23 22 21 2.048203235729 119.72335048 178.61116938 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.335e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.109 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33569 ( 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 ... 33569 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1158 Average number of shells per batch ... 118.22 (51.85%) Average number of basis functions per batch ... 300.54 (52.36%) Average number of large shells per batch ... 84.14 (71.18%) Average number of large basis fcns per batch ... 217.04 (72.22%) Maximum spatial batch extension ... 18.26, 16.66, 16.74 au Average spatial batch extension ... 0.37, 0.35, 0.38 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12317 ( 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 ... 12317 Total number of batches ... 209 Average number of points per batch ... 58 Average number of grid points per atom ... 425 Average number of shells per batch ... 123.82 (54.31%) Average number of basis functions per batch ... 313.82 (54.67%) Average number of large shells per batch ... 89.14 (71.99%) Average number of large basis fcns per batch ... 231.50 (73.77%) Maximum spatial batch extension ... 16.03, 15.11, 13.55 au Average spatial batch extension ... 0.49, 0.46, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15536 ( 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 ... 15536 Total number of batches ... 259 Average number of points per batch ... 59 Average number of grid points per atom ... 536 Average number of shells per batch ... 122.03 (53.52%) Average number of basis functions per batch ... 309.15 (53.86%) Average number of large shells per batch ... 87.09 (71.37%) Average number of large basis fcns per batch ... 225.85 (73.06%) Maximum spatial batch extension ... 16.03, 16.31, 14.66 au Average spatial batch extension ... 0.48, 0.44, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29240 ( 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 ... 29240 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1008 Average number of shells per batch ... 119.15 (52.26%) Average number of basis functions per batch ... 301.78 (52.58%) Average number of large shells per batch ... 85.30 (71.59%) Average number of large basis fcns per batch ... 220.57 (73.09%) Maximum spatial batch extension ... 17.54, 15.99, 15.67 au Average spatial batch extension ... 0.39, 0.36, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.585 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 930 GEPOL Volume ... 1753.5756 GEPOL Surface-area ... 917.0780 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6354319204 0.000000000000 0.01142997 0.00010932 0.0090161 0.021360327 1 -686.6403830604 -0.004951139912 0.00504267 0.00006363 0.0080545 0.019204632 2 -686.6478810275 -0.007497967120 0.01117706 0.00012231 0.0065320 0.015584561 3 -686.6569141811 -0.009033153672 0.01085989 0.00015604 0.0043798 0.009412259 4 -686.6621090943 -0.005194913168 0.00359502 0.00002657 0.0006011 0.000425324 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -686.66211555 -0.0000064564 0.000310 0.000310 0.004021 0.000039 *** Restarting incremental Fock matrix formation *** 6 -686.66211725 -0.0000017009 0.000082 0.000623 0.003980 0.000035 7 -686.66211618 0.0000010704 0.000215 0.000339 0.000870 0.000008 8 -686.66211804 -0.0000018543 0.000057 0.000149 0.000266 0.000003 9 -686.66211799 0.0000000454 0.000044 0.000171 0.000363 0.000003 10 -686.66211812 -0.0000001273 0.000008 0.000056 0.000397 0.000003 11 -686.66211813 -0.0000000094 0.000013 0.000040 0.000059 0.000000 12 -686.66211815 -0.0000000246 0.000004 0.000009 0.000175 0.000001 13 -686.66211814 0.0000000106 0.000004 0.000006 0.000032 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127802 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127802 Total number of batches ... 2011 Average number of points per batch ... 63 Average number of grid points per atom ... 4407 Average number of shells per batch ... 110.00 (48.25%) Average number of basis functions per batch ... 277.45 (48.34%) Average number of large shells per batch ... 76.96 (69.96%) Average number of large basis fcns per batch ... 197.05 (71.02%) Maximum spatial batch extension ... 12.95, 15.04, 13.65 au Average spatial batch extension ... 0.24, 0.25, 0.25 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000233452 Integrated number of electrons ... 113.000115301 Previous integrated no of electrons ... 113.008426270 Old exchange energy = -10.851038089 Eh New exchange energy = -10.850978451 Eh Exchange energy change after final integration = 0.000059637 Eh Total energy after final integration = -686.661825057 Eh Final COS-X integration done in = 13.443 sec Total Energy : -686.66182506 Eh -18685.01819 eV Last Energy change ... -4.9642e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.756779 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006779 Total SCF time: 0 days 0 hours 2 min 7 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.661825056535 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000744378 -0.037764346 0.007083107 2 H : -0.003668430 0.024936880 -0.006726436 3 C : -0.005765180 0.007428349 0.001087957 4 C : -0.000742875 -0.006680024 -0.000916421 5 O : 0.000795701 0.005949228 0.001163060 6 N : -0.005815980 -0.005665084 0.001231695 7 H : 0.001571282 0.003405943 0.000038524 8 H : -0.003555579 -0.001773300 0.000331351 9 C : 0.017886342 0.016417384 0.006531131 10 C : 0.007639756 -0.006511346 -0.002856342 11 C : -0.017051520 0.002020411 -0.005355008 12 N : 0.006967871 0.008843883 -0.004647292 13 C : -0.002512180 -0.004892900 -0.002654323 14 H : -0.005451074 -0.004700477 0.000994610 15 H : -0.003435735 -0.000697303 0.003737807 16 H : -0.002150420 -0.009994816 0.001789272 17 C : -0.001431198 0.007057180 -0.001749568 18 H : -0.002654573 -0.001095957 0.003416256 19 H : 0.001410179 0.003563617 -0.002838433 20 C : -0.004100615 0.000608823 -0.003160576 21 C : 0.003268369 0.004631994 0.001316657 22 C : -0.000108579 0.001896732 0.000879711 23 C : 0.004232742 -0.006149349 0.001285563 24 C : -0.000299941 -0.005129324 0.000025905 25 H : 0.008109274 0.003172721 -0.000370932 26 H : 0.001940656 0.001206372 -0.000823001 27 H : 0.002119150 -0.000649596 0.000074577 28 H : 0.000570818 -0.000710711 -0.000196020 29 H : 0.000842753 0.000993199 0.001059185 Difference to translation invariance: : -0.0006446087 -0.0002818171 -0.0002479844 Norm of the cartesian gradient ... 0.0648233087 RMS gradient ... 0.0069497882 MAX gradient ... 0.0377643461 ------- TIMINGS ------- Total SCF gradient time ... 24.634 sec One electron gradient .... 0.306 sec ( 1.2%) Prescreening matrices .... 0.239 sec ( 1.0%) RI-J Coulomb gradient .... 2.079 sec ( 8.4%) COSX gradient .... 13.519 sec ( 54.9%) XC gradient .... 5.590 sec ( 22.7%) CPCM gradient .... 2.041 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.011 sec ( 8.2%) ------------------------------------------------------------------------------ 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.661825057 Eh Current gradient norm .... 0.064823309 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 .... 0.855462858 Lowest eigenvalues of augmented Hessian: -0.029123754 0.007849247 0.011296679 0.013705854 0.015373522 Length of the computed step .... 0.605361372 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.029124 iter: 1 x= -0.049565 g= 13.524608 f(x)= 0.276462 iter: 2 x= -0.072496 g= 4.802453 f(x)= 0.110124 iter: 3 x= -0.089318 g= 2.147774 f(x)= 0.036131 iter: 4 x= -0.094682 g= 1.363174 f(x)= 0.007311 iter: 5 x= -0.095059 g= 1.199379 f(x)= 0.000453 iter: 6 x= -0.095061 g= 1.188936 f(x)= 0.000002 iter: 7 x= -0.095061 g= 1.188890 f(x)= 0.000000 iter: 8 x= -0.095061 g= 1.188890 f(x)= 0.000000 The output lambda is .... -0.095061 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1347636684 RMS(Int)= 0.5181260694 Iter 1: RMS(Cart)= 0.0048307593 RMS(Int)= 0.0021075304 Iter 2: RMS(Cart)= 0.0003976489 RMS(Int)= 0.0001587677 Iter 3: RMS(Cart)= 0.0000368983 RMS(Int)= 0.0000208742 Iter 4: RMS(Cart)= 0.0000038081 RMS(Int)= 0.0000020160 Iter 5: RMS(Cart)= 0.0000003695 RMS(Int)= 0.0000002449 Iter 6: RMS(Cart)= 0.0000000420 RMS(Int)= 0.0000000267 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0278021083 0.0000050000 NO RMS gradient 0.0056171013 0.0001000000 NO MAX gradient 0.0303837139 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1178342862 0.0040000000 NO ........................................................ Max(Bonds) 0.0454 Max(Angles) 4.25 Max(Dihed) 6.75 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0972 0.001682 -0.0030 1.0942 2. B(C 2,C 0) 1.4867 0.008252 -0.0134 1.4734 3. B(C 3,C 2) 1.4869 0.008731 -0.0132 1.4738 4. B(O 4,C 3) 1.2284 -0.006086 0.0047 1.2331 5. B(N 5,C 3) 1.3492 0.003542 -0.0040 1.3452 6. B(H 6,N 5) 1.0089 0.003572 -0.0048 1.0041 7. B(H 7,N 5) 1.0104 0.003934 -0.0046 1.0058 8. B(C 8,C 0) 1.4652 0.010660 -0.0151 1.4501 9. B(C 9,C 8) 1.3335 -0.011391 0.0113 1.3449 10. B(C 10,C 2) 1.3588 0.005575 -0.0066 1.3522 11. B(N 11,C 10) 1.3999 0.030384 -0.0454 1.3546 12. B(N 11,C 9) 1.3953 0.013740 -0.0177 1.3776 13. B(C 12,N 11) 1.4645 0.007984 -0.0122 1.4522 14. B(H 13,C 10) 1.0846 0.000144 -0.0001 1.0846 15. B(H 14,C 8) 1.0854 0.000043 0.0000 1.0854 16. B(H 15,C 9) 1.0749 -0.002913 0.0045 1.0794 17. B(C 16,C 12) 1.5364 0.016625 -0.0298 1.5065 18. B(H 17,C 12) 1.0993 0.003104 -0.0048 1.0945 19. B(H 18,C 12) 1.0992 0.003255 -0.0049 1.0943 20. B(C 19,C 16) 1.4006 0.006635 -0.0081 1.3925 21. B(C 20,C 19) 1.3913 0.008043 -0.0096 1.3817 22. B(C 21,C 20) 1.3857 0.000682 -0.0005 1.3852 23. B(C 22,C 21) 1.3843 0.000656 -0.0005 1.3838 24. B(C 23,C 22) 1.3920 0.002634 -0.0029 1.3891 25. B(C 23,C 16) 1.4047 0.013759 -0.0176 1.3872 26. B(H 24,C 23) 1.0768 -0.002920 0.0044 1.0812 27. B(H 25,C 19) 1.0841 -0.000796 0.0012 1.0853 28. B(H 26,C 20) 1.0836 -0.000414 0.0007 1.0842 29. B(H 27,C 21) 1.0842 0.000235 -0.0004 1.0838 30. B(H 28,C 22) 1.0839 0.000133 -0.0001 1.0837 31. A(H 1,C 0,C 2) 105.71 -0.014355 4.25 109.96 32. A(C 2,C 0,C 8) 110.73 0.006131 -0.47 110.26 33. A(H 1,C 0,C 8) 119.43 0.001147 0.31 119.74 34. A(C 0,C 2,C 10) 118.02 -0.003278 0.51 118.53 35. A(C 0,C 2,C 3) 115.46 -0.009398 1.75 117.21 36. A(C 3,C 2,C 10) 126.30 0.012664 -2.21 124.09 37. A(C 2,C 3,O 4) 119.00 -0.005788 1.03 120.03 38. A(O 4,C 3,N 5) 119.89 -0.006322 0.96 120.85 39. A(C 2,C 3,N 5) 121.10 0.012092 -1.98 119.12 40. A(C 3,N 5,H 7) 118.46 0.000399 -0.05 118.42 41. A(C 3,N 5,H 6) 122.85 -0.001332 0.25 123.10 42. A(H 6,N 5,H 7) 118.68 0.000933 -0.20 118.48 43. A(C 0,C 8,H 14) 120.59 -0.002034 0.32 120.91 44. A(C 9,C 8,H 14) 119.06 0.001824 -0.42 118.64 45. A(C 0,C 8,C 9) 120.11 0.000273 0.10 120.20 46. A(C 8,C 9,N 11) 121.30 0.002136 -0.23 121.07 47. A(N 11,C 9,H 15) 120.55 0.008679 -1.71 118.84 48. A(C 8,C 9,H 15) 117.88 -0.010562 1.89 119.77 49. A(C 2,C 10,N 11) 121.22 -0.004435 0.77 121.99 50. A(N 11,C 10,H 13) 117.66 0.009457 -1.77 115.89 51. A(C 2,C 10,H 13) 121.07 -0.005084 1.01 122.08 52. A(C 10,N 11,C 12) 119.38 0.012414 -2.34 117.04 53. A(C 9,N 11,C 12) 124.10 -0.010355 1.75 125.85 54. A(C 9,N 11,C 10) 115.56 -0.001970 0.62 116.18 55. A(H 17,C 12,H 18) 106.43 0.000663 -0.16 106.27 56. A(C 16,C 12,H 18) 105.75 -0.001307 0.26 106.01 57. A(N 11,C 12,H 18) 108.23 0.001910 -0.56 107.67 58. A(C 16,C 12,H 17) 106.56 -0.000292 0.24 106.79 59. A(N 11,C 12,H 17) 106.57 -0.002065 0.56 107.14 60. A(N 11,C 12,C 16) 122.35 0.001102 -0.33 122.02 61. A(C 12,C 16,C 19) 114.73 0.003988 -0.59 114.14 62. A(C 19,C 16,C 23) 116.52 -0.006179 1.01 117.53 63. A(C 12,C 16,C 23) 128.74 0.002211 -0.42 128.32 64. A(C 20,C 19,H 25) 118.04 -0.002501 0.50 118.54 65. A(C 16,C 19,H 25) 120.01 0.001698 -0.31 119.69 66. A(C 16,C 19,C 20) 121.95 0.000799 -0.18 121.76 67. A(C 21,C 20,H 26) 119.42 -0.002850 0.51 119.94 68. A(C 19,C 20,H 26) 120.33 0.001640 -0.33 120.00 69. A(C 19,C 20,C 21) 120.24 0.001207 -0.18 120.06 70. A(C 22,C 21,H 27) 120.16 -0.001573 0.24 120.40 71. A(C 20,C 21,H 27) 120.80 0.000256 -0.09 120.70 72. A(C 20,C 21,C 22) 119.04 0.001310 -0.15 118.89 73. A(C 23,C 22,H 28) 119.66 0.001671 -0.33 119.33 74. A(C 21,C 22,H 28) 119.72 -0.001361 0.23 119.96 75. A(C 21,C 22,C 23) 120.62 -0.000310 0.10 120.72 76. A(C 22,C 23,H 24) 114.00 -0.009710 1.83 115.84 77. A(C 16,C 23,H 24) 124.55 0.006698 -1.32 123.24 78. A(C 16,C 23,C 22) 121.43 0.003036 -0.52 120.91 79. D(C 10,C 2,C 0,C 8) 33.87 0.002042 -1.74 32.13 80. D(C 3,C 2,C 0,C 8) -151.26 0.002602 -1.30 -152.56 81. D(C 3,C 2,C 0,H 1) 78.03 0.007506 -4.34 73.69 82. D(C 10,C 2,C 0,H 1) -96.84 0.006947 -4.78 -101.62 83. D(N 5,C 3,C 2,C 10) -2.86 -0.001276 0.86 -2.00 84. D(O 4,C 3,C 2,C 10) 178.14 -0.000007 0.30 178.45 85. D(N 5,C 3,C 2,C 0) -177.23 -0.000802 0.15 -177.08 86. D(O 4,C 3,C 2,C 0) 3.76 0.000467 -0.40 3.36 87. D(H 7,N 5,C 3,O 4) 0.24 -0.000397 0.16 0.40 88. D(H 6,N 5,C 3,O 4) 179.73 -0.000395 0.13 179.86 89. D(H 7,N 5,C 3,C 2) -178.75 0.000876 -0.40 -179.15 90. D(H 6,N 5,C 3,C 2) 0.74 0.000878 -0.43 0.31 91. D(C 9,C 8,C 0,C 2) -28.44 -0.001311 1.04 -27.40 92. D(C 9,C 8,C 0,H 1) 94.65 -0.014979 6.75 101.40 93. D(H 14,C 8,C 0,H 1) -91.10 -0.014143 6.62 -84.48 94. D(H 14,C 8,C 0,C 2) 145.81 -0.000475 0.91 146.73 95. D(H 15,C 9,C 8,H 14) -1.52 -0.001302 0.44 -1.08 96. D(N 11,C 9,C 8,H 14) -175.50 -0.004542 1.15 -174.35 97. D(N 11,C 9,C 8,C 0) -1.16 -0.003939 1.06 -0.09 98. D(H 15,C 9,C 8,C 0) 172.82 -0.000698 0.35 173.17 99. D(H 13,C 10,C 2,C 3) -1.91 0.001289 -0.34 -2.25 100. D(H 13,C 10,C 2,C 0) 172.34 0.000530 0.44 172.78 101. D(N 11,C 10,C 2,C 3) 175.33 -0.000016 0.01 175.34 102. D(N 11,C 10,C 2,C 0) -10.42 -0.000776 0.78 -9.63 103. D(C 9,N 11,C 10,H 13) 156.70 -0.000807 1.00 157.71 104. D(C 9,N 11,C 10,C 2) -20.63 0.000829 0.58 -20.06 105. D(C 12,N 11,C 9,H 15) 21.85 0.002586 -1.24 20.61 106. D(C 12,N 11,C 9,C 8) -164.33 0.004753 -1.78 -166.11 107. D(C 10,N 11,C 9,H 15) -146.84 0.000564 -1.17 -148.01 108. D(C 12,N 11,C 10,C 2) 170.11 0.001566 0.16 170.26 109. D(C 10,N 11,C 9,C 8) 26.98 0.002731 -1.71 25.27 110. D(C 12,N 11,C 10,H 13) -12.56 -0.000069 0.58 -11.98 111. D(H 18,C 12,N 11,C 10) -57.34 -0.002233 1.21 -56.14 112. D(H 18,C 12,N 11,C 9) 134.37 -0.002685 0.93 135.30 113. D(H 17,C 12,N 11,C 10) 56.79 -0.001584 1.04 57.82 114. D(H 17,C 12,N 11,C 9) -111.50 -0.002036 0.76 -110.74 115. D(C 16,C 12,N 11,C 10) 179.50 -0.003107 1.65 181.15 116. D(C 16,C 12,N 11,C 9) 11.21 -0.003559 1.37 12.59 117. D(C 23,C 16,C 12,H 18) -109.72 -0.003404 1.49 -108.23 118. D(C 23,C 16,C 12,H 17) 137.30 -0.003448 1.45 138.74 119. D(C 23,C 16,C 12,N 11) 14.57 -0.001104 0.68 15.26 120. D(C 19,C 16,C 12,H 18) 69.18 -0.002092 0.89 70.08 121. D(C 19,C 16,C 12,H 17) -43.80 -0.002136 0.85 -42.95 122. D(C 19,C 16,C 12,N 11) -166.52 0.000207 0.08 -166.44 123. D(H 25,C 19,C 16,C 23) 177.16 -0.000580 0.40 177.56 124. D(H 25,C 19,C 16,C 12) -1.88 -0.001804 0.93 -0.95 125. D(C 20,C 19,C 16,C 23) -3.63 -0.001024 0.64 -2.99 126. D(C 20,C 19,C 16,C 12) 177.32 -0.002248 1.17 178.50 127. D(H 26,C 20,C 19,H 25) -0.24 -0.000020 0.04 -0.20 128. D(H 26,C 20,C 19,C 16) -179.46 0.000384 -0.19 -179.65 129. D(C 21,C 20,C 19,H 25) 179.02 -0.000334 0.17 179.20 130. D(C 21,C 20,C 19,C 16) -0.19 0.000070 -0.06 -0.25 131. D(H 27,C 21,C 20,H 26) 0.85 0.000060 -0.02 0.83 132. D(H 27,C 21,C 20,C 19) -178.42 0.000339 -0.14 -178.56 133. D(C 22,C 21,C 20,H 26) -178.04 0.000511 -0.25 -178.30 134. D(C 22,C 21,C 20,C 19) 2.68 0.000790 -0.37 2.31 135. D(H 28,C 22,C 21,H 27) -0.29 0.000312 -0.13 -0.42 136. D(H 28,C 22,C 21,C 20) 178.61 -0.000115 0.10 178.71 137. D(C 23,C 22,C 21,H 27) 179.89 0.000308 -0.13 179.76 138. D(C 23,C 22,C 21,C 20) -1.21 -0.000119 0.09 -1.11 139. D(H 24,C 23,C 16,C 12) 5.30 0.001963 -1.06 4.24 140. D(C 22,C 23,C 16,C 19) 5.11 0.001761 -0.94 4.18 141. D(C 22,C 23,C 16,C 12) -176.00 0.003188 -1.55 -177.55 142. D(H 24,C 23,C 22,H 28) -3.81 -0.000090 0.16 -3.65 143. D(H 24,C 23,C 22,C 21) 176.01 -0.000091 0.16 176.17 144. D(C 16,C 23,C 22,H 28) 177.36 -0.001377 0.61 177.98 145. D(C 16,C 23,C 22,C 21) -2.82 -0.001378 0.62 -2.20 146. D(H 24,C 23,C 16,C 19) -173.59 0.000536 -0.45 -174.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.033694 0.089431 -0.555531 H 0.069193 -0.236578 -1.599463 C -0.970210 1.156244 -0.396613 C -2.388614 0.758934 -0.443997 O -2.692867 -0.431461 -0.548653 N -3.337526 1.708892 -0.362585 H -3.128133 2.686950 -0.274623 H -4.302194 1.424824 -0.382942 C 1.262446 0.452913 0.123463 C 1.586060 1.747678 0.289200 C -0.544654 2.437071 -0.313600 N 0.766280 2.750425 -0.179844 C 1.127996 4.150073 -0.318295 H -1.234230 3.274168 -0.311706 H 1.887344 -0.303180 0.588135 H 2.442425 2.013414 0.890143 C 2.555715 4.619988 -0.215886 H 0.557376 4.706386 0.431942 H 0.767188 4.491491 -1.293322 C 2.692659 5.998531 -0.074684 C 3.930777 6.596135 0.063833 C 5.078688 5.820826 0.069816 C 4.963099 4.454081 -0.113182 C 3.716647 3.863147 -0.276897 H 3.721625 2.800887 -0.478439 H 1.808769 6.628171 -0.062985 H 4.003827 7.671884 0.177770 H 6.053410 6.276190 0.200898 H 5.851420 3.833625 -0.132774 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.063672 0.169000 -1.049802 1 H 1.0000 0 1.008 0.130756 -0.447068 -3.022547 2 C 6.0000 0 12.011 -1.833431 2.184984 -0.749489 3 C 6.0000 0 12.011 -4.513826 1.434177 -0.839032 4 O 8.0000 0 15.999 -5.088781 -0.815344 -1.036804 5 N 7.0000 0 14.007 -6.307010 3.229339 -0.685186 6 H 1.0000 0 1.008 -5.911315 5.077599 -0.518963 7 H 1.0000 0 1.008 -8.129969 2.692527 -0.723655 8 C 6.0000 0 12.011 2.385677 0.855882 0.233311 9 C 6.0000 0 12.011 2.997219 3.302633 0.546509 10 C 6.0000 0 12.011 -1.029247 4.605397 -0.592619 11 N 7.0000 0 14.007 1.448060 5.197550 -0.339856 12 C 6.0000 0 12.011 2.131603 7.842502 -0.601490 13 H 1.0000 0 1.008 -2.332356 6.187280 -0.589039 14 H 1.0000 0 1.008 3.566563 -0.572928 1.111415 15 H 1.0000 0 1.008 4.615514 3.804801 1.682126 16 C 6.0000 0 12.011 4.829601 8.730512 -0.407966 17 H 1.0000 0 1.008 1.053288 8.893781 0.816252 18 H 1.0000 0 1.008 1.449775 8.487689 -2.444025 19 C 6.0000 0 12.011 5.088388 11.335581 -0.141132 20 C 6.0000 0 12.011 7.428092 12.464888 0.120627 21 C 6.0000 0 12.011 9.597329 10.999767 0.131932 22 C 6.0000 0 12.011 9.378898 8.416992 -0.213883 23 C 6.0000 0 12.011 7.023445 7.300291 -0.523260 24 H 1.0000 0 1.008 7.032851 5.292909 -0.904118 25 H 1.0000 0 1.008 3.418078 12.525428 -0.119024 26 H 1.0000 0 1.008 7.566136 14.497760 0.335937 27 H 1.0000 0 1.008 11.439287 11.860281 0.379643 28 H 1.0000 0 1.008 11.057582 7.244502 -0.250906 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.094228149638 0.00000000 0.00000000 C 1 2 0 1.473488101383 109.91978108 0.00000000 C 3 1 2 1.473760622490 117.19809916 73.64308029 O 4 3 1 1.233111319909 120.02961024 3.36453906 N 4 3 1 1.345170558985 119.11704502 182.91939787 H 6 4 3 1.004081302821 123.09903854 0.31016561 H 6 4 3 1.005829975628 118.41680760 180.84855004 C 1 2 3 1.450167026201 119.59621708 231.07982791 C 9 1 2 1.344846059172 120.19268072 101.37481191 C 3 1 2 1.352223298585 118.55388423 258.28256105 N 11 3 1 1.354485063975 121.99073849 350.37526644 C 12 11 3 1.452247506266 117.04023377 170.28087045 H 11 3 1 1.084550274048 122.07950092 172.77135773 H 9 1 2 1.085400954173 120.90879742 275.49826700 H 10 9 1 1.079401646105 119.77149420 173.14972921 C 13 12 11 1.506548674308 122.01742793 181.14971502 H 13 12 11 1.094507480376 107.13747364 57.82262290 H 13 12 11 1.094269918349 107.66952079 303.86582891 C 17 13 12 1.392505894604 114.13435742 193.57153038 C 20 17 13 1.381757331588 121.76552626 178.49735010 C 21 20 17 1.385221186819 120.05982634 359.75965379 C 22 21 20 1.383777944026 118.88275947 2.31781052 C 17 13 12 1.387188686324 128.31153585 15.25044258 H 24 17 13 1.081222004125 123.23511904 4.22072725 H 20 17 13 1.085285843828 119.69232130 359.05729197 H 21 20 17 1.084230237608 120.00117731 180.36168318 H 22 21 20 1.083800349016 120.70668625 181.43118616 H 23 22 21 1.083726618033 119.95991527 178.69518188 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.067791530843 0.00000000 0.00000000 C 1 2 0 2.784488973205 109.91978108 0.00000000 C 3 1 2 2.785003963464 117.19809916 73.64308029 O 4 3 1 2.330242687265 120.02961024 3.36453906 N 4 3 1 2.542003959895 119.11704502 182.91939787 H 6 4 3 1.897438678523 123.09903854 0.31016561 H 6 4 3 1.900743191225 118.41680760 180.84855004 C 1 2 3 2.740418527963 119.59621708 231.07982791 C 9 1 2 2.541390744119 120.19268072 101.37481191 C 3 1 2 2.555331706233 118.55388423 258.28256105 N 11 3 1 2.559605823399 121.99073849 350.37526644 C 12 11 3 2.744350065512 117.04023377 170.28087045 H 11 3 1 2.049502996420 122.07950092 172.77135773 H 9 1 2 2.051110548885 120.90879742 275.49826700 H 10 9 1 2.039773499641 119.77149420 173.14972921 C 13 12 11 2.846964401865 122.01742793 181.14971502 H 13 12 11 2.068319389440 107.13747364 57.82262290 H 13 12 11 2.067870462269 107.66952079 303.86582891 C 17 13 12 2.631454780673 114.13435742 193.57153038 C 20 17 13 2.611142940239 121.76552626 178.49735010 C 21 20 17 2.617688677992 120.05982634 359.75965379 C 22 21 20 2.614961344369 118.88275947 2.31781052 C 17 13 12 2.621406713226 128.31153585 15.25044258 H 24 17 13 2.043213477766 123.23511904 4.22072725 H 20 17 13 2.050893021857 119.69232130 359.05729197 H 21 20 17 2.048898215196 120.00117731 180.36168318 H 22 21 20 2.048085843489 120.70668625 181.43118616 H 23 22 21 2.047946512124 119.95991527 178.69518188 ************************************************************ * 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 ... 7.817e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.112 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33507 ( 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 ... 33507 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 119.23 (52.29%) Average number of basis functions per batch ... 301.99 (52.61%) Average number of large shells per batch ... 84.88 (71.19%) Average number of large basis fcns per batch ... 219.41 (72.65%) Maximum spatial batch extension ... 18.77, 16.52, 14.41 au Average spatial batch extension ... 0.39, 0.38, 0.38 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12292 ( 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 ... 12292 Total number of batches ... 208 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 125.30 (54.95%) Average number of basis functions per batch ... 317.52 (55.32%) Average number of large shells per batch ... 89.93 (71.77%) Average number of large basis fcns per batch ... 233.48 (73.53%) Maximum spatial batch extension ... 15.69, 14.94, 16.98 au Average spatial batch extension ... 0.49, 0.48, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15525 ( 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 ... 15525 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 123.52 (54.17%) Average number of basis functions per batch ... 313.03 (54.53%) Average number of large shells per batch ... 87.85 (71.12%) Average number of large basis fcns per batch ... 227.73 (72.75%) Maximum spatial batch extension ... 15.69, 16.16, 13.87 au Average spatial batch extension ... 0.44, 0.50, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29213 ( 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 ... 29213 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.83 (52.56%) Average number of basis functions per batch ... 303.93 (52.95%) Average number of large shells per batch ... 85.40 (71.27%) Average number of large basis fcns per batch ... 220.60 (72.58%) Maximum spatial batch extension ... 17.49, 16.01, 15.36 au Average spatial batch extension ... 0.37, 0.40, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.605 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 898 GEPOL Volume ... 1735.6222 GEPOL Surface-area ... 909.7197 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6576473524 0.000000000000 0.00959460 0.00007848 0.0089480 0.016672908 1 -686.6607287833 -0.003081430891 0.00372688 0.00006680 0.0080220 0.015002582 2 -686.6654473276 -0.004718544320 0.00801958 0.00011998 0.0064758 0.012161237 3 -686.6711115206 -0.005664192954 0.00937362 0.00016959 0.0040387 0.007332110 4 -686.6743652634 -0.003253742816 0.00441498 0.00002494 0.0004224 0.000316114 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -686.67436968 -0.0000044164 0.000245 0.000245 0.003497 0.000027 *** Restarting incremental Fock matrix formation *** 6 -686.67437039 -0.0000007081 0.000098 0.000598 0.001212 0.000009 7 -686.67436910 0.0000012923 0.000224 0.000346 0.000510 0.000005 8 -686.67437105 -0.0000019498 0.000034 0.000186 0.000358 0.000002 9 -686.67437099 0.0000000549 0.000056 0.000184 0.000095 0.000001 10 -686.67437110 -0.0000001073 0.000008 0.000057 0.000086 0.000001 11 -686.67437112 -0.0000000250 0.000012 0.000030 0.000025 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127625 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127625 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4401 Average number of shells per batch ... 110.21 (48.34%) Average number of basis functions per batch ... 277.71 (48.38%) Average number of large shells per batch ... 77.01 (69.87%) Average number of large basis fcns per batch ... 196.83 (70.88%) Maximum spatial batch extension ... 15.98, 14.71, 14.16 au Average spatial batch extension ... 0.25, 0.25, 0.25 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000112451 Integrated number of electrons ... 113.000071943 Previous integrated no of electrons ... 113.006263023 Old exchange energy = -10.862761115 Eh New exchange energy = -10.862715258 Eh Exchange energy change after final integration = 0.000045857 Eh Total energy after final integration = -686.674212830 Eh Final COS-X integration done in = 13.474 sec Total Energy : -686.67421283 Eh -18685.35528 eV Last Energy change ... -1.5235e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.757098 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007098 Total SCF time: 0 days 0 hours 1 min 55 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.674212829792 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000058850 -0.031547974 0.006523620 2 H : 0.000210802 0.021500635 -0.007886616 3 C : -0.002182357 0.012115107 0.004568106 4 C : -0.000624092 -0.000966602 0.000772572 5 O : 0.001189279 0.000185771 0.000392232 6 N : -0.000856191 -0.000634967 0.001088192 7 H : 0.001036251 -0.000015739 -0.000373922 8 H : 0.000584258 -0.000489540 0.000265364 9 C : 0.008195133 0.005568889 0.001962362 10 C : -0.002549293 0.006021517 -0.009228125 11 C : 0.006865459 0.000422182 -0.002219557 12 N : -0.006077994 -0.001617443 -0.002573695 13 C : -0.000970966 -0.004338758 -0.001137057 14 H : -0.002791709 -0.002072325 0.001227111 15 H : -0.004405676 -0.000431687 0.004627180 16 H : -0.000171117 -0.004738179 0.002814270 17 C : 0.001548465 0.002563623 -0.002114923 18 H : -0.000082919 -0.001374685 0.000984434 19 H : 0.002428729 0.002030775 -0.000043198 20 C : -0.000561829 -0.004263174 -0.002775421 21 C : -0.000591437 -0.000394024 0.000606674 22 C : -0.001021087 0.002413056 0.000758113 23 C : -0.000090225 -0.004052169 0.000516120 24 C : -0.006171120 0.002754190 0.002197705 25 H : 0.004463046 -0.000226972 -0.001095713 26 H : 0.000730904 0.001182625 -0.000806628 27 H : 0.000920222 -0.000104055 -0.000050010 28 H : 0.000184576 -0.000316544 -0.000115601 29 H : 0.000169237 0.000398666 0.000691523 Difference to translation invariance: : -0.0005627996 -0.0004277995 -0.0004248876 Norm of the cartesian gradient ... 0.0482737389 RMS gradient ... 0.0051754881 MAX gradient ... 0.0315479739 ------- TIMINGS ------- Total SCF gradient time ... 24.812 sec One electron gradient .... 0.312 sec ( 1.3%) Prescreening matrices .... 0.242 sec ( 1.0%) RI-J Coulomb gradient .... 2.118 sec ( 8.5%) COSX gradient .... 13.595 sec ( 54.8%) XC gradient .... 5.697 sec ( 23.0%) CPCM gradient .... 2.020 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.028 sec ( 0.1%) Potential .... 1.992 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.674212830 Eh Current gradient norm .... 0.048273739 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 .... 0.819706454 Lowest eigenvalues of augmented Hessian: -0.017960163 0.008199840 0.011297699 0.013953969 0.015398728 Length of the computed step .... 0.698767026 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.017960 iter: 1 x= -0.031605 g= 29.188838 f(x)= 0.398275 iter: 2 x= -0.047094 g= 10.267349 f(x)= 0.159030 iter: 3 x= -0.059384 g= 4.397674 f(x)= 0.054047 iter: 4 x= -0.064168 g= 2.592969 f(x)= 0.012406 iter: 5 x= -0.064664 g= 2.162425 f(x)= 0.001072 iter: 6 x= -0.064669 g= 2.123499 f(x)= 0.000010 iter: 7 x= -0.064669 g= 2.123145 f(x)= 0.000000 iter: 8 x= -0.064669 g= 2.123145 f(x)= 0.000000 The output lambda is .... -0.064669 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0915461190 RMS(Int)= 0.0247872027 Iter 1: RMS(Cart)= 0.0029629763 RMS(Int)= 0.0016621412 Iter 2: RMS(Cart)= 0.0002605253 RMS(Int)= 0.0001871897 Iter 3: RMS(Cart)= 0.0000281685 RMS(Int)= 0.0000232949 Iter 4: RMS(Cart)= 0.0000037695 RMS(Int)= 0.0000030840 Iter 5: RMS(Cart)= 0.0000004415 RMS(Int)= 0.0000003769 Iter 6: RMS(Cart)= 0.0000000608 RMS(Int)= 0.0000000503 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0123877733 0.0000050000 NO RMS gradient 0.0025956666 0.0001000000 NO MAX gradient 0.0128414520 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1322378914 0.0040000000 NO ........................................................ Max(Bonds) 0.0084 Max(Angles) 3.41 Max(Dihed) 7.58 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0942 0.001062 -0.0020 1.0922 2. B(C 2,C 0) 1.4735 0.004413 -0.0084 1.4651 3. B(C 3,C 2) 1.4738 -0.000951 -0.0010 1.4728 4. B(O 4,C 3) 1.2331 -0.000522 0.0014 1.2345 5. B(N 5,C 3) 1.3452 -0.001311 0.0004 1.3456 6. B(H 6,N 5) 1.0041 0.000182 -0.0014 1.0027 7. B(H 7,N 5) 1.0058 -0.000452 -0.0010 1.0048 8. B(C 8,C 0) 1.4502 0.001835 -0.0055 1.4447 9. B(C 9,C 8) 1.3448 -0.002290 0.0038 1.3487 10. B(C 10,C 2) 1.3522 -0.004734 0.0025 1.3547 11. B(N 11,C 10) 1.3545 -0.005022 -0.0006 1.3539 12. B(N 11,C 9) 1.3775 -0.001246 -0.0014 1.3761 13. B(C 12,N 11) 1.4522 -0.002881 0.0019 1.4541 14. B(H 13,C 10) 1.0846 0.000174 -0.0003 1.0842 15. B(H 14,C 8) 1.0854 -0.000229 0.0003 1.0857 16. B(H 15,C 9) 1.0794 0.000309 0.0003 1.0797 17. B(C 16,C 12) 1.5065 -0.000297 -0.0038 1.5028 18. B(H 17,C 12) 1.0945 0.000004 -0.0010 1.0935 19. B(H 18,C 12) 1.0943 -0.000121 -0.0009 1.0934 20. B(C 19,C 16) 1.3925 -0.002319 0.0006 1.3931 21. B(C 20,C 19) 1.3818 0.000038 -0.0019 1.3799 22. B(C 21,C 20) 1.3852 -0.001582 0.0010 1.3863 23. B(C 22,C 21) 1.3838 0.000697 -0.0008 1.3829 24. B(C 23,C 22) 1.3891 -0.000867 0.0001 1.3892 25. B(C 23,C 16) 1.3872 -0.001096 -0.0021 1.3851 26. B(H 24,C 23) 1.0812 0.000428 0.0002 1.0814 27. B(H 25,C 19) 1.0853 0.000076 0.0001 1.0854 28. B(H 26,C 20) 1.0842 -0.000028 0.0001 1.0844 29. B(H 27,C 21) 1.0838 0.000045 -0.0001 1.0837 30. B(H 28,C 22) 1.0837 -0.000096 0.0001 1.0838 31. A(H 1,C 0,C 2) 109.92 -0.008624 3.41 113.33 32. A(C 2,C 0,C 8) 110.20 -0.001907 0.85 111.06 33. A(H 1,C 0,C 8) 119.60 0.002203 0.56 120.16 34. A(C 0,C 2,C 10) 118.55 0.000708 0.10 118.65 35. A(C 0,C 2,C 3) 117.20 -0.003964 0.79 117.99 36. A(C 3,C 2,C 10) 124.07 0.003167 -0.80 123.27 37. A(C 2,C 3,O 4) 120.03 -0.001579 0.34 120.37 38. A(O 4,C 3,N 5) 120.85 0.001036 0.06 120.91 39. A(C 2,C 3,N 5) 119.12 0.000538 -0.40 118.72 40. A(C 3,N 5,H 7) 118.42 -0.000114 0.01 118.43 41. A(C 3,N 5,H 6) 123.10 -0.000930 0.20 123.30 42. A(H 6,N 5,H 7) 118.48 0.001045 -0.21 118.27 43. A(C 0,C 8,H 14) 120.91 -0.000512 0.13 121.03 44. A(C 9,C 8,H 14) 118.64 0.003226 -0.53 118.11 45. A(C 0,C 8,C 9) 120.19 -0.002708 0.41 120.60 46. A(C 8,C 9,N 11) 121.04 0.002159 -0.19 120.86 47. A(N 11,C 9,H 15) 118.85 0.003818 -0.94 117.91 48. A(C 8,C 9,H 15) 119.77 -0.005873 1.10 120.87 49. A(C 2,C 10,N 11) 121.99 -0.000214 0.37 122.36 50. A(N 11,C 10,H 13) 115.89 0.003464 -0.92 114.97 51. A(C 2,C 10,H 13) 122.08 -0.003284 0.58 122.66 52. A(C 10,N 11,C 12) 117.04 0.002667 -0.89 116.15 53. A(C 9,N 11,C 12) 125.86 -0.003004 0.64 126.50 54. A(C 9,N 11,C 10) 116.18 0.000242 0.33 116.51 55. A(H 17,C 12,H 18) 106.28 0.000443 -0.24 106.04 56. A(C 16,C 12,H 18) 106.00 -0.000338 0.02 106.03 57. A(N 11,C 12,H 18) 107.67 0.001774 -0.52 107.15 58. A(C 16,C 12,H 17) 106.79 -0.000850 0.34 107.13 59. A(N 11,C 12,H 17) 107.14 0.000377 0.08 107.22 60. A(N 11,C 12,C 16) 122.02 -0.001220 0.26 122.28 61. A(C 12,C 16,C 19) 114.13 -0.000537 -0.05 114.08 62. A(C 19,C 16,C 23) 117.53 -0.000455 0.24 117.78 63. A(C 12,C 16,C 23) 128.31 0.001020 -0.20 128.11 64. A(C 20,C 19,H 25) 118.54 -0.001642 0.32 118.85 65. A(C 16,C 19,H 25) 119.69 0.001045 -0.23 119.46 66. A(C 16,C 19,C 20) 121.77 0.000595 -0.08 121.68 67. A(C 21,C 20,H 26) 119.94 -0.000962 0.23 120.16 68. A(C 19,C 20,H 26) 120.00 0.000944 -0.20 119.80 69. A(C 19,C 20,C 21) 120.06 0.000016 -0.03 120.03 70. A(C 22,C 21,H 27) 120.40 -0.000155 0.08 120.48 71. A(C 20,C 21,H 27) 120.71 0.000583 -0.09 120.61 72. A(C 20,C 21,C 22) 118.88 -0.000431 0.02 118.90 73. A(C 23,C 22,H 28) 119.33 0.000787 -0.17 119.16 74. A(C 21,C 22,H 28) 119.96 -0.000347 0.10 120.06 75. A(C 21,C 22,C 23) 120.71 -0.000440 0.07 120.78 76. A(C 22,C 23,H 24) 115.83 -0.004811 1.01 116.85 77. A(C 16,C 23,H 24) 123.24 0.004197 -0.86 122.37 78. A(C 16,C 23,C 22) 120.91 0.000637 -0.16 120.75 79. D(C 10,C 2,C 0,C 8) 32.16 0.002628 -2.61 29.55 80. D(C 3,C 2,C 0,C 8) -152.48 0.001619 -1.70 -154.19 81. D(C 3,C 2,C 0,H 1) 73.64 0.007648 -5.36 68.28 82. D(C 10,C 2,C 0,H 1) -101.72 0.008657 -6.27 -107.98 83. D(N 5,C 3,C 2,C 10) -2.00 -0.001110 0.85 -1.15 84. D(O 4,C 3,C 2,C 10) 178.44 -0.000340 0.33 178.78 85. D(N 5,C 3,C 2,C 0) -177.08 0.000112 -0.22 -177.31 86. D(O 4,C 3,C 2,C 0) 3.36 0.000881 -0.74 2.62 87. D(H 7,N 5,C 3,O 4) 0.40 -0.000188 0.13 0.53 88. D(H 6,N 5,C 3,O 4) 179.86 -0.000044 0.03 179.90 89. D(H 7,N 5,C 3,C 2) -179.15 0.000600 -0.39 -179.54 90. D(H 6,N 5,C 3,C 2) 0.31 0.000744 -0.49 -0.18 91. D(C 9,C 8,C 0,C 2) -27.42 -0.000185 1.65 -25.77 92. D(C 9,C 8,C 0,H 1) 101.37 -0.012841 7.58 108.95 93. D(H 14,C 8,C 0,H 1) -84.50 -0.012588 7.56 -76.95 94. D(H 14,C 8,C 0,C 2) 146.71 0.000068 1.63 148.33 95. D(H 15,C 9,C 8,H 14) -1.11 0.000003 0.04 -1.07 96. D(N 11,C 9,C 8,H 14) -174.36 -0.001293 0.40 -173.96 97. D(N 11,C 9,C 8,C 0) -0.10 -0.001254 0.41 0.31 98. D(H 15,C 9,C 8,C 0) 173.15 0.000042 0.05 173.20 99. D(H 13,C 10,C 2,C 3) -2.25 0.000658 -0.39 -2.64 100. D(H 13,C 10,C 2,C 0) 172.77 -0.000790 0.74 173.51 101. D(N 11,C 10,C 2,C 3) 175.36 -0.000258 0.26 175.62 102. D(N 11,C 10,C 2,C 0) -9.62 -0.001706 1.40 -8.23 103. D(C 9,N 11,C 10,H 13) 157.71 -0.001882 1.53 159.24 104. D(C 9,N 11,C 10,C 2) -20.04 -0.000871 0.84 -19.19 105. D(C 12,N 11,C 9,H 15) 20.60 0.002114 -1.34 19.26 106. D(C 12,N 11,C 9,C 8) -166.08 0.002758 -1.59 -167.67 107. D(C 10,N 11,C 9,H 15) -148.04 0.002361 -1.69 -149.73 108. D(C 12,N 11,C 10,C 2) 170.28 -0.000004 0.32 170.60 109. D(C 10,N 11,C 9,C 8) 25.27 0.003005 -1.94 23.33 110. D(C 12,N 11,C 10,H 13) -11.98 -0.001014 1.01 -10.97 111. D(H 18,C 12,N 11,C 10) -56.13 -0.003211 2.30 -53.83 112. D(H 18,C 12,N 11,C 9) 135.30 -0.002710 1.80 137.10 113. D(H 17,C 12,N 11,C 10) 57.82 -0.001667 1.82 59.64 114. D(H 17,C 12,N 11,C 9) -110.74 -0.001167 1.31 -109.42 115. D(C 16,C 12,N 11,C 10) -178.85 -0.003462 2.55 -176.30 116. D(C 16,C 12,N 11,C 9) 12.59 -0.002961 2.05 14.64 117. D(C 23,C 16,C 12,H 18) -108.24 -0.003077 2.32 -105.91 118. D(C 23,C 16,C 12,H 17) 138.74 -0.003053 2.43 141.17 119. D(C 23,C 16,C 12,N 11) 15.25 -0.001832 1.82 17.07 120. D(C 19,C 16,C 12,H 18) 70.08 -0.001893 1.39 71.48 121. D(C 19,C 16,C 12,H 17) -42.94 -0.001868 1.50 -41.44 122. D(C 19,C 16,C 12,N 11) -166.43 -0.000648 0.89 -165.54 123. D(H 25,C 19,C 16,C 23) 177.57 -0.000564 0.36 177.93 124. D(H 25,C 19,C 16,C 12) -0.94 -0.001639 1.17 0.23 125. D(C 20,C 19,C 16,C 23) -2.99 -0.000831 0.54 -2.45 126. D(C 20,C 19,C 16,C 12) 178.50 -0.001906 1.36 179.85 127. D(H 26,C 20,C 19,H 25) -0.19 -0.000076 0.05 -0.14 128. D(H 26,C 20,C 19,C 16) -179.64 0.000174 -0.12 -179.76 129. D(C 21,C 20,C 19,H 25) 179.21 -0.000303 0.21 179.41 130. D(C 21,C 20,C 19,C 16) -0.24 -0.000053 0.03 -0.21 131. D(H 27,C 21,C 20,H 26) 0.83 0.000054 -0.04 0.79 132. D(H 27,C 21,C 20,C 19) -178.57 0.000269 -0.18 -178.75 133. D(C 22,C 21,C 20,H 26) -178.28 0.000297 -0.20 -178.48 134. D(C 22,C 21,C 20,C 19) 2.32 0.000512 -0.35 1.97 135. D(H 28,C 22,C 21,H 27) -0.42 0.000263 -0.17 -0.59 136. D(H 28,C 22,C 21,C 20) 178.70 0.000028 -0.01 178.69 137. D(C 23,C 22,C 21,H 27) 179.76 0.000158 -0.11 179.66 138. D(C 23,C 22,C 21,C 20) -1.12 -0.000077 0.06 -1.07 139. D(H 24,C 23,C 16,C 12) 4.22 0.001656 -1.14 3.08 140. D(C 22,C 23,C 16,C 19) 4.18 0.001279 -0.84 3.34 141. D(C 22,C 23,C 16,C 12) -177.55 0.002497 -1.77 -179.32 142. D(H 24,C 23,C 22,H 28) -3.67 -0.000029 0.05 -3.62 143. D(H 24,C 23,C 22,C 21) 176.15 0.000073 -0.02 176.14 144. D(C 16,C 23,C 22,H 28) 177.98 -0.000957 0.63 178.60 145. D(C 16,C 23,C 22,C 21) -2.21 -0.000855 0.57 -1.64 146. D(H 24,C 23,C 16,C 19) -174.05 0.000437 -0.20 -174.25 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.025192 0.066626 -0.500165 H 0.067161 -0.385214 -1.493648 C -0.963572 1.143142 -0.397676 C -2.388853 0.782581 -0.484900 O -2.728210 -0.399556 -0.591299 N -3.307726 1.764885 -0.447789 H -3.072448 2.735689 -0.360742 H -4.279167 1.513431 -0.500599 C 1.250431 0.425823 0.176125 C 1.593128 1.720673 0.334613 C -0.525270 2.421397 -0.303908 N 0.782723 2.727711 -0.137347 C 1.133139 4.133322 -0.263490 H -1.195499 3.273266 -0.328550 H 1.869696 -0.329066 0.650857 H 2.448804 1.998358 0.931747 C 2.554074 4.616183 -0.185518 H 0.565925 4.677571 0.496687 H 0.750410 4.475681 -1.228827 C 2.677694 5.992443 -0.008320 C 3.911525 6.602883 0.086915 C 5.068915 5.843671 0.010724 C 4.961876 4.481453 -0.202385 C 3.717082 3.875320 -0.316420 H 3.707678 2.818771 -0.546858 H 1.783796 6.603931 0.063394 H 3.972301 7.676231 0.228711 H 6.042346 6.310567 0.104444 H 5.855058 3.873368 -0.286597 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.047607 0.125905 -0.945175 1 H 1.0000 0 1.008 0.126915 -0.727949 -2.822586 2 C 6.0000 0 12.011 -1.820888 2.160226 -0.751498 3 C 6.0000 0 12.011 -4.514278 1.478864 -0.916328 4 O 8.0000 0 15.999 -5.155570 -0.755051 -1.117394 5 N 7.0000 0 14.007 -6.250696 3.335149 -0.846198 6 H 1.0000 0 1.008 -5.806085 5.169703 -0.681703 7 H 1.0000 0 1.008 -8.086454 2.859970 -0.945995 8 C 6.0000 0 12.011 2.362973 0.804688 0.332829 9 C 6.0000 0 12.011 3.010577 3.251600 0.632326 10 C 6.0000 0 12.011 -0.992616 4.575777 -0.574303 11 N 7.0000 0 14.007 1.479132 5.154627 -0.259548 12 C 6.0000 0 12.011 2.141322 7.810847 -0.497924 13 H 1.0000 0 1.008 -2.259166 6.185577 -0.620869 14 H 1.0000 0 1.008 3.533213 -0.621845 1.229942 15 H 1.0000 0 1.008 4.627568 3.776350 1.760747 16 C 6.0000 0 12.011 4.826501 8.723322 -0.350578 17 H 1.0000 0 1.008 1.069444 8.839328 0.938602 18 H 1.0000 0 1.008 1.418070 8.457812 -2.322147 19 C 6.0000 0 12.011 5.060109 11.324076 -0.015723 20 C 6.0000 0 12.011 7.391712 12.477641 0.164246 21 C 6.0000 0 12.011 9.578862 11.042937 0.020265 22 C 6.0000 0 12.011 9.376587 8.468718 -0.382452 23 C 6.0000 0 12.011 7.024267 7.323293 -0.597947 24 H 1.0000 0 1.008 7.006496 5.326705 -1.033412 25 H 1.0000 0 1.008 3.370886 12.479621 0.119797 26 H 1.0000 0 1.008 7.506562 14.505974 0.432202 27 H 1.0000 0 1.008 11.418380 11.925243 0.197370 28 H 1.0000 0 1.008 11.064456 7.319604 -0.541589 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.092213218859 0.00000000 0.00000000 C 1 2 0 1.465280639293 113.17146898 0.00000000 C 3 1 2 1.472765274733 117.97146964 68.12439511 O 4 3 1 1.234476028470 120.36989762 2.61944581 N 4 3 1 1.345594903927 118.71822983 182.69399374 H 6 4 3 1.002692841168 123.29556883 359.82133054 H 6 4 3 1.004846487501 118.42735741 180.45717754 C 1 2 3 1.444853194781 119.73695268 226.24922446 C 9 1 2 1.348775739789 120.60559468 108.87219758 C 3 1 2 1.354561428510 118.67171508 251.78509892 N 11 3 1 1.353667368467 122.32438949 351.73750040 C 12 11 3 1.454113432412 116.16223149 170.65748190 H 11 3 1 1.084202836127 122.67331724 173.49078163 H 9 1 2 1.085686962264 121.03116118 283.01183145 H 10 9 1 1.079749375494 120.87920608 173.21317166 C 13 12 11 1.502761418037 122.27328150 183.69680466 H 13 12 11 1.093529729613 107.20528536 59.63129062 H 13 12 11 1.093419906654 107.15161485 306.15869281 C 17 13 12 1.393116092551 114.07499606 194.46831241 C 20 17 13 1.379872067513 121.67901210 179.84925080 C 21 20 17 1.386275637057 120.03015272 359.79816178 C 22 21 20 1.382935714710 118.90169268 1.97850520 C 17 13 12 1.385135609358 128.10841841 17.05642720 H 24 17 13 1.081427366939 122.37094437 3.05453496 H 20 17 13 1.085410107010 119.46412594 0.23255787 H 21 20 17 1.084377555367 119.80365012 180.24775304 H 22 21 20 1.083671363911 120.61369843 181.24440416 H 23 22 21 1.083804339317 120.05603922 178.67235800 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.063983863492 0.00000000 0.00000000 C 1 2 0 2.768979117602 113.17146898 0.00000000 C 3 1 2 2.783123028794 117.97146964 68.12439511 O 4 3 1 2.332821612699 120.36989762 2.61944581 N 4 3 1 2.542805855623 118.71822983 182.69399374 H 6 4 3 1.894814866250 123.29556883 359.82133054 H 6 4 3 1.898884668009 118.42735741 180.45717754 C 1 2 3 2.730376841857 119.73695268 226.24922446 C 9 1 2 2.548816764279 120.60559468 108.87219758 C 3 1 2 2.559750131457 118.67171508 251.78509892 N 11 3 1 2.558060602829 122.32438949 351.73750040 C 12 11 3 2.747876154914 116.16223149 170.65748190 H 11 3 1 2.048846433900 122.67331724 173.49078163 H 9 1 2 2.051651025849 121.03116118 283.01183145 H 10 9 1 2.040430612956 120.87920608 173.21317166 C 13 12 11 2.839807524713 122.27328150 183.69680466 H 13 12 11 2.066471708269 107.20528536 59.63129062 H 13 12 11 2.066264172954 107.15161485 306.15869281 C 17 13 12 2.632607887680 114.07499606 194.46831241 C 20 17 13 2.607580307448 121.67901210 179.84925080 C 21 20 17 2.619681300166 120.03015272 359.79816178 C 22 21 20 2.613369761621 118.90169268 1.97850520 C 17 13 12 2.617526960028 128.10841841 17.05642720 H 24 17 13 2.043601557243 122.37094437 3.05453496 H 20 17 13 2.051127845240 119.46412594 0.23255787 H 21 20 17 2.049176605415 119.80365012 180.24775304 H 22 21 20 2.047842096964 120.61369843 181.24440416 H 23 22 21 2.048093384064 120.05603922 178.67235800 ************************************************************ * 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 ... 7.788e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33522 ( 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 ... 33522 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 118.26 (51.87%) Average number of basis functions per batch ... 299.51 (52.18%) Average number of large shells per batch ... 84.07 (71.09%) Average number of large basis fcns per batch ... 216.45 (72.27%) Maximum spatial batch extension ... 18.74, 16.20, 14.59 au Average spatial batch extension ... 0.38, 0.36, 0.38 au Time for grid setup = 0.178 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12304 ( 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 ... 12304 Total number of batches ... 206 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 124.74 (54.71%) Average number of basis functions per batch ... 316.37 (55.12%) Average number of large shells per batch ... 89.78 (71.97%) Average number of large basis fcns per batch ... 232.74 (73.57%) Maximum spatial batch extension ... 17.22, 14.71, 12.87 au Average spatial batch extension ... 0.47, 0.49, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15531 ( 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 ... 15531 Total number of batches ... 256 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 123.67 (54.24%) Average number of basis functions per batch ... 313.67 (54.65%) Average number of large shells per batch ... 87.94 (71.11%) Average number of large basis fcns per batch ... 227.58 (72.55%) Maximum spatial batch extension ... 18.19, 15.93, 14.05 au Average spatial batch extension ... 0.45, 0.50, 0.55 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29213 ( 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 ... 29213 Total number of batches ... 471 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.07 (52.22%) Average number of basis functions per batch ... 301.60 (52.54%) Average number of large shells per batch ... 84.93 (71.33%) Average number of large basis fcns per batch ... 219.47 (72.77%) Maximum spatial batch extension ... 17.70, 15.42, 14.67 au Average spatial batch extension ... 0.39, 0.39, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.595 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 884 GEPOL Volume ... 1734.8026 GEPOL Surface-area ... 909.7669 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6709862752 0.000000000000 0.00357178 0.00004790 0.0070830 0.011627985 1 -686.6729182176 -0.001931942360 0.00262798 0.00005128 0.0064118 0.010499254 2 -686.6760749715 -0.003156753924 0.00415034 0.00008112 0.0051754 0.008430206 3 -686.6797413934 -0.003666421931 0.00657926 0.00012416 0.0031360 0.005064949 *** 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 -686.68182954 -0.0020881489 0.000239 0.000239 0.000754 0.000007 *** Restarting incremental Fock matrix formation *** 5 -686.68183417 -0.0000046311 0.000093 0.000583 0.000974 0.000011 6 -686.68183330 0.0000008760 0.000153 0.000278 0.000213 0.000003 7 -686.68183491 -0.0000016117 0.000049 0.000267 0.000239 0.000003 8 -686.68183485 0.0000000571 0.000074 0.000204 0.000045 0.000001 9 -686.68183497 -0.0000001202 0.000009 0.000043 0.000107 0.000001 10 -686.68183497 -0.0000000020 0.000009 0.000018 0.000036 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127612 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127612 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4400 Average number of shells per batch ... 109.90 (48.20%) Average number of basis functions per batch ... 276.42 (48.16%) Average number of large shells per batch ... 77.03 (70.09%) Average number of large basis fcns per batch ... 196.80 (71.20%) Maximum spatial batch extension ... 14.89, 14.74, 13.76 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000116883 Integrated number of electrons ... 113.000127319 Previous integrated no of electrons ... 113.005384214 Old exchange energy = -10.863254721 Eh New exchange energy = -10.863222647 Eh Exchange energy change after final integration = 0.000032074 Eh Total energy after final integration = -686.681686017 Eh Final COS-X integration done in = 13.330 sec Total Energy : -686.68168602 Eh -18685.55863 eV Last Energy change ... 3.1923e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.757756 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007756 Total SCF time: 0 days 0 hours 1 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.681686016765 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002682724 -0.026344674 0.005338291 2 H : 0.002801895 0.017839673 -0.009356307 3 C : -0.003477437 0.009071009 0.005479190 4 C : 0.000884308 0.000670166 0.002297673 5 O : 0.000078121 -0.002069002 -0.000099611 6 N : -0.000452920 0.001065427 0.000521353 7 H : 0.000623913 -0.000986697 -0.000353910 8 H : 0.001427954 -0.000026908 0.000264559 9 C : 0.005975781 0.002683651 0.001245429 10 C : -0.002135807 0.005624228 -0.009900071 11 C : 0.006433939 0.000483356 -0.001323577 12 N : -0.003831447 -0.002344000 -0.000424643 13 C : -0.000319173 -0.002679950 -0.000787179 14 H : -0.001550375 -0.000925539 0.000704474 15 H : -0.004393050 0.000074780 0.005418826 16 H : -0.000911239 -0.002903942 0.002592724 17 C : 0.001720657 0.000939204 -0.002409252 18 H : -0.000005347 -0.001345940 0.000056650 19 H : 0.002170203 0.001544967 0.000432150 20 C : 0.000360562 -0.002886075 -0.002526362 21 C : -0.001373564 -0.001031195 0.000603892 22 C : -0.000319616 0.001477816 0.000609248 23 C : -0.000334963 -0.001878808 0.000131218 24 C : -0.004884747 0.002699004 0.003062432 25 H : 0.002912824 0.000219846 -0.001669172 26 H : 0.000248997 0.000856302 -0.000775543 27 H : 0.000365900 0.000078905 -0.000091324 28 H : 0.000033698 -0.000179863 -0.000037745 29 H : 0.000025228 0.000111530 0.000435396 Difference to translation invariance: : -0.0006084301 -0.0001627310 -0.0005611923 Norm of the cartesian gradient ... 0.0412232658 RMS gradient ... 0.0044195980 MAX gradient ... 0.0263446738 ------- TIMINGS ------- Total SCF gradient time ... 24.384 sec One electron gradient .... 0.305 sec ( 1.3%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.093 sec ( 8.6%) COSX gradient .... 13.377 sec ( 54.9%) XC gradient .... 5.594 sec ( 22.9%) CPCM gradient .... 1.953 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.926 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.681686017 Eh Current gradient norm .... 0.041223266 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 .... 0.773548173 Lowest eigenvalues of augmented Hessian: -0.019230262 0.008195634 0.011326092 0.014176300 0.015608962 Length of the computed step .... 0.819260554 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.019230 iter: 1 x= -0.031182 g= 48.627877 f(x)= 0.581188 iter: 2 x= -0.045649 g= 16.441902 f(x)= 0.237868 iter: 3 x= -0.059117 g= 6.460586 f(x)= 0.087010 iter: 4 x= -0.066406 g= 3.324104 f(x)= 0.024228 iter: 5 x= -0.067797 g= 2.448956 f(x)= 0.003407 iter: 6 x= -0.067837 g= 2.318199 f(x)= 0.000092 iter: 7 x= -0.067837 g= 2.314605 f(x)= 0.000000 iter: 8 x= -0.067837 g= 2.314602 f(x)= 0.000000 iter: 9 x= -0.067837 g= 2.314602 f(x)= -0.000000 The output lambda is .... -0.067837 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0701648866 RMS(Int)= 0.7333411289 Iter 1: RMS(Cart)= 0.0021648949 RMS(Int)= 0.0014978355 Iter 2: RMS(Cart)= 0.0002223777 RMS(Int)= 0.0001808721 Iter 3: RMS(Cart)= 0.0000256128 RMS(Int)= 0.0000220640 Iter 4: RMS(Cart)= 0.0000033939 RMS(Int)= 0.0000028796 Iter 5: RMS(Cart)= 0.0000004014 RMS(Int)= 0.0000003469 Iter 6: RMS(Cart)= 0.0000000536 RMS(Int)= 0.0000000455 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0074731870 0.0000050000 NO RMS gradient 0.0022759176 0.0001000000 NO MAX gradient 0.0110720959 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1407363931 0.0040000000 NO ........................................................ Max(Bonds) 0.0101 Max(Angles) 3.14 Max(Dihed) 8.06 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(H 1,C 0) 1.0922 0.001181 -0.0031 1.0891 2. B(C 2,C 0) 1.4653 0.003764 -0.0101 1.4552 3. B(C 3,C 2) 1.4728 -0.002426 0.0024 1.4752 4. B(O 4,C 3) 1.2345 0.001963 -0.0004 1.2341 5. B(N 5,C 3) 1.3456 -0.001102 0.0010 1.3466 6. B(H 6,N 5) 1.0027 -0.000838 0.0000 1.0027 7. B(H 7,N 5) 1.0048 -0.001411 0.0005 1.0053 8. B(C 8,C 0) 1.4449 0.002083 -0.0072 1.4377 9. B(C 9,C 8) 1.3488 0.000379 0.0021 1.3508 10. B(C 10,C 2) 1.3546 -0.003495 0.0036 1.3582 11. B(N 11,C 10) 1.3537 -0.005874 0.0052 1.3589 12. B(N 11,C 9) 1.3761 -0.002736 0.0018 1.3779 13. B(C 12,N 11) 1.4541 -0.001457 0.0017 1.4558 14. B(H 13,C 10) 1.0842 0.000203 -0.0006 1.0836 15. B(H 14,C 8) 1.0857 -0.000154 0.0003 1.0860 16. B(H 15,C 9) 1.0797 0.000010 0.0006 1.0804 17. B(C 16,C 12) 1.5028 -0.000949 -0.0019 1.5008 18. B(H 17,C 12) 1.0935 -0.000640 0.0002 1.0937 19. B(H 18,C 12) 1.0934 -0.000660 0.0001 1.0936 20. B(C 19,C 16) 1.3931 -0.002151 0.0018 1.3950 21. B(C 20,C 19) 1.3799 -0.001353 0.0000 1.3799 22. B(C 21,C 20) 1.3863 -0.001266 0.0014 1.3877 23. B(C 22,C 21) 1.3829 0.000222 -0.0007 1.3822 24. B(C 23,C 22) 1.3892 -0.000442 0.0000 1.3892 25. B(C 23,C 16) 1.3851 -0.002381 0.0007 1.3858 26. B(H 24,C 23) 1.0814 0.000101 0.0005 1.0819 27. B(H 25,C 19) 1.0854 0.000217 -0.0002 1.0852 28. B(H 26,C 20) 1.0844 0.000099 -0.0001 1.0843 29. B(H 27,C 21) 1.0837 -0.000028 -0.0000 1.0836 30. B(H 28,C 22) 1.0838 -0.000067 0.0001 1.0839 31. A(H 1,C 0,C 2) 113.17 -0.005061 3.14 116.31 32. A(C 2,C 0,C 8) 110.91 -0.003005 1.09 111.99 33. A(H 1,C 0,C 8) 119.74 0.001733 0.15 119.88 34. A(C 0,C 2,C 10) 118.67 0.000450 0.12 118.79 35. A(C 0,C 2,C 3) 117.97 -0.001298 0.53 118.50 36. A(C 3,C 2,C 10) 123.25 0.000763 -0.57 122.68 37. A(C 2,C 3,O 4) 120.37 0.000328 0.07 120.44 38. A(O 4,C 3,N 5) 120.91 0.001908 -0.17 120.74 39. A(C 2,C 3,N 5) 118.72 -0.002236 0.10 118.81 40. A(C 3,N 5,H 7) 118.43 0.000053 -0.02 118.41 41. A(C 3,N 5,H 6) 123.30 -0.000835 0.26 123.56 42. A(H 6,N 5,H 7) 118.27 0.000783 -0.24 118.03 43. A(C 0,C 8,H 14) 121.03 -0.000233 0.12 121.15 44. A(C 9,C 8,H 14) 118.11 0.002244 -0.58 117.53 45. A(C 0,C 8,C 9) 120.61 -0.002025 0.47 121.07 46. A(C 8,C 9,N 11) 120.84 0.001940 -0.33 120.50 47. A(N 11,C 9,H 15) 117.92 0.001905 -0.83 117.08 48. A(C 8,C 9,H 15) 120.88 -0.003855 1.18 122.06 49. A(C 2,C 10,N 11) 122.32 0.001322 0.04 122.37 50. A(N 11,C 10,H 13) 114.98 0.001029 -0.69 114.29 51. A(C 2,C 10,H 13) 122.67 -0.002359 0.65 123.32 52. A(C 10,N 11,C 12) 116.16 -0.001956 -0.13 116.04 53. A(C 9,N 11,C 12) 126.53 0.002447 -0.19 126.34 54. A(C 9,N 11,C 10) 116.46 -0.000583 0.39 116.85 55. A(H 17,C 12,H 18) 106.04 0.000699 -0.08 105.96 56. A(C 16,C 12,H 18) 106.03 -0.002079 0.42 106.45 57. A(N 11,C 12,H 18) 107.15 0.000047 -0.32 106.83 58. A(C 16,C 12,H 17) 107.13 -0.001939 0.57 107.69 59. A(N 11,C 12,H 17) 107.21 -0.001441 0.36 107.57 60. A(N 11,C 12,C 16) 122.27 0.004406 -0.89 121.39 61. A(C 12,C 16,C 19) 114.07 -0.003346 0.54 114.61 62. A(C 19,C 16,C 23) 117.77 -0.000360 0.24 118.01 63. A(C 12,C 16,C 23) 128.11 0.003735 -0.80 127.31 64. A(C 20,C 19,H 25) 118.86 -0.001291 0.37 119.22 65. A(C 16,C 19,H 25) 119.46 0.000287 -0.17 119.30 66. A(C 16,C 19,C 20) 121.68 0.001002 -0.20 121.48 67. A(C 21,C 20,H 26) 120.16 -0.000334 0.17 120.34 68. A(C 19,C 20,H 26) 119.80 0.000423 -0.17 119.64 69. A(C 19,C 20,C 21) 120.03 -0.000090 -0.00 120.03 70. A(C 22,C 21,H 27) 120.48 0.000231 0.02 120.50 71. A(C 20,C 21,H 27) 120.61 0.000579 -0.13 120.48 72. A(C 20,C 21,C 22) 118.90 -0.000813 0.12 119.02 73. A(C 23,C 22,H 28) 119.16 0.000211 -0.11 119.05 74. A(C 21,C 22,H 28) 120.06 -0.000186 0.09 120.15 75. A(C 21,C 22,C 23) 120.78 -0.000025 0.02 120.80 76. A(C 22,C 23,H 24) 116.84 -0.003089 1.05 117.89 77. A(C 16,C 23,H 24) 122.37 0.002862 -0.93 121.45 78. A(C 16,C 23,C 22) 120.75 0.000235 -0.13 120.61 79. D(C 10,C 2,C 0,C 8) 29.61 0.002856 -2.65 26.96 80. D(C 3,C 2,C 0,C 8) -154.05 0.001455 -1.54 -155.60 81. D(C 3,C 2,C 0,H 1) 68.12 0.007298 -5.62 62.51 82. D(C 10,C 2,C 0,H 1) -108.21 0.008699 -6.73 -114.94 83. D(N 5,C 3,C 2,C 10) -1.15 -0.000791 0.57 -0.57 84. D(O 4,C 3,C 2,C 10) 178.78 -0.000566 0.46 179.24 85. D(N 5,C 3,C 2,C 0) -177.31 0.000697 -0.64 -177.95 86. D(O 4,C 3,C 2,C 0) 2.62 0.000922 -0.75 1.87 87. D(H 7,N 5,C 3,O 4) 0.53 0.000029 -0.04 0.49 88. D(H 6,N 5,C 3,O 4) 179.90 0.000166 -0.14 179.76 89. D(H 7,N 5,C 3,C 2) -179.54 0.000254 -0.16 -179.70 90. D(H 6,N 5,C 3,C 2) -0.18 0.000391 -0.25 -0.43 91. D(C 9,C 8,C 0,C 2) -25.82 -0.001333 1.98 -23.84 92. D(C 9,C 8,C 0,H 1) 108.87 -0.011042 8.04 116.91 93. D(H 14,C 8,C 0,H 1) -76.99 -0.011072 8.06 -68.92 94. D(H 14,C 8,C 0,C 2) 148.32 -0.001363 2.00 150.32 95. D(H 15,C 9,C 8,H 14) -1.09 0.000009 0.04 -1.05 96. D(N 11,C 9,C 8,H 14) -174.00 -0.000031 -0.13 -174.12 97. D(N 11,C 9,C 8,C 0) 0.31 -0.000194 -0.06 0.25 98. D(H 15,C 9,C 8,C 0) 173.21 -0.000153 0.10 173.32 99. D(H 13,C 10,C 2,C 3) -2.64 0.000209 -0.19 -2.83 100. D(H 13,C 10,C 2,C 0) 173.49 -0.001352 1.05 174.54 101. D(N 11,C 10,C 2,C 3) 175.60 -0.000081 0.06 175.66 102. D(N 11,C 10,C 2,C 0) -8.26 -0.001642 1.30 -6.96 103. D(C 9,N 11,C 10,H 13) 159.21 -0.001552 1.24 160.45 104. D(C 9,N 11,C 10,C 2) -19.16 -0.001227 1.00 -18.16 105. D(C 12,N 11,C 9,H 15) 19.27 0.001902 -1.62 17.65 106. D(C 12,N 11,C 9,C 8) -167.62 0.001540 -1.29 -168.92 107. D(C 10,N 11,C 9,H 15) -149.75 0.002745 -2.07 -151.82 108. D(C 12,N 11,C 10,C 2) 170.66 -0.000955 0.61 171.27 109. D(C 10,N 11,C 9,C 8) 23.36 0.002383 -1.74 21.62 110. D(C 12,N 11,C 10,H 13) -10.97 -0.001281 0.85 -10.12 111. D(H 18,C 12,N 11,C 10) -53.84 -0.002165 1.57 -52.27 112. D(H 18,C 12,N 11,C 9) 137.11 -0.001454 1.08 138.19 113. D(H 17,C 12,N 11,C 10) 59.63 -0.002018 1.51 61.14 114. D(H 17,C 12,N 11,C 9) -109.42 -0.001308 1.02 -108.40 115. D(C 16,C 12,N 11,C 10) -176.30 -0.002660 2.00 -174.30 116. D(C 16,C 12,N 11,C 9) 14.65 -0.001949 1.52 16.16 117. D(C 23,C 16,C 12,H 18) -105.92 -0.002670 1.69 -104.23 118. D(C 23,C 16,C 12,H 17) 141.16 -0.001659 1.35 142.50 119. D(C 23,C 16,C 12,N 11) 17.06 -0.001242 0.95 18.01 120. D(C 19,C 16,C 12,H 18) 71.49 -0.001906 1.14 72.62 121. D(C 19,C 16,C 12,H 17) -41.43 -0.000894 0.79 -40.64 122. D(C 19,C 16,C 12,N 11) -165.53 -0.000477 0.39 -165.14 123. D(H 25,C 19,C 16,C 23) 177.93 -0.000537 0.44 178.37 124. D(H 25,C 19,C 16,C 12) 0.23 -0.001342 0.95 1.18 125. D(C 20,C 19,C 16,C 23) -2.45 -0.000795 0.64 -1.81 126. D(C 20,C 19,C 16,C 12) 179.85 -0.001600 1.15 181.00 127. D(H 26,C 20,C 19,H 25) -0.13 -0.000064 0.03 -0.10 128. D(H 26,C 20,C 19,C 16) -179.75 0.000187 -0.17 -179.92 129. D(C 21,C 20,C 19,H 25) 179.42 -0.000152 0.07 179.48 130. D(C 21,C 20,C 19,C 16) -0.20 0.000099 -0.13 -0.33 131. D(H 27,C 21,C 20,H 26) 0.79 0.000059 -0.05 0.74 132. D(H 27,C 21,C 20,C 19) -178.76 0.000144 -0.09 -178.85 133. D(C 22,C 21,C 20,H 26) -178.47 0.000308 -0.26 -178.74 134. D(C 22,C 21,C 20,C 19) 1.98 0.000393 -0.30 1.68 135. D(H 28,C 22,C 21,H 27) -0.59 0.000129 -0.09 -0.68 136. D(H 28,C 22,C 21,C 20) 178.67 -0.000117 0.12 178.79 137. D(C 23,C 22,C 21,H 27) 179.66 0.000034 -0.01 179.65 138. D(C 23,C 22,C 21,C 20) -1.08 -0.000212 0.20 -0.88 139. D(H 24,C 23,C 16,C 12) 3.05 0.001526 -1.24 1.82 140. D(C 22,C 23,C 16,C 19) 3.35 0.000964 -0.74 2.61 141. D(C 22,C 23,C 16,C 12) -179.32 0.001692 -1.33 -180.65 142. D(H 24,C 23,C 22,H 28) -3.64 -0.000297 0.28 -3.37 143. D(H 24,C 23,C 22,C 21) 176.11 -0.000203 0.20 176.31 144. D(C 16,C 23,C 22,H 28) 178.60 -0.000587 0.42 179.03 145. D(C 16,C 23,C 22,C 21) -1.65 -0.000494 0.35 -1.30 146. D(H 24,C 23,C 16,C 19) -174.27 0.000798 -0.65 -174.93 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.040513 0.074022 -0.456633 H 0.083321 -0.497370 -1.382833 C -0.950725 1.138199 -0.404201 C -2.376633 0.777533 -0.517520 O -2.716481 -0.404522 -0.619033 N -3.297169 1.760363 -0.511909 H -3.068869 2.733140 -0.428209 H -4.267388 1.507339 -0.584838 C 1.262286 0.447097 0.203219 C 1.603697 1.745151 0.356758 C -0.525495 2.424159 -0.305486 N 0.780754 2.745099 -0.113891 C 1.114907 4.157798 -0.223870 H -1.192728 3.276929 -0.347275 H 1.895243 -0.297797 0.676338 H 2.461527 2.047609 0.939739 C 2.537456 4.631854 -0.159762 H 0.551355 4.691576 0.546610 H 0.716462 4.503666 -1.181724 C 2.684008 6.003510 0.047524 C 3.929672 6.593938 0.109077 C 5.072813 5.819511 -0.029756 C 4.939940 4.463784 -0.263935 C 3.684020 3.875128 -0.342008 H 3.632673 2.822624 -0.587156 H 1.798942 6.620229 0.166009 H 4.008875 7.662879 0.272806 H 6.055001 6.272587 0.035898 H 5.820231 3.845106 -0.394757 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.076559 0.139881 -0.862912 1 H 1.0000 0 1.008 0.157454 -0.939893 -2.613177 2 C 6.0000 0 12.011 -1.796609 2.150885 -0.763829 3 C 6.0000 0 12.011 -4.491186 1.469324 -0.977971 4 O 8.0000 0 15.999 -5.133405 -0.764435 -1.169804 5 N 7.0000 0 14.007 -6.230746 3.326604 -0.967367 6 H 1.0000 0 1.008 -5.799323 5.164886 -0.809198 7 H 1.0000 0 1.008 -8.064194 2.848457 -1.105184 8 C 6.0000 0 12.011 2.385375 0.844891 0.384029 9 C 6.0000 0 12.011 3.030547 3.297858 0.674176 10 C 6.0000 0 12.011 -0.993042 4.580996 -0.577284 11 N 7.0000 0 14.007 1.475411 5.187484 -0.215222 12 C 6.0000 0 12.011 2.106869 7.857099 -0.423053 13 H 1.0000 0 1.008 -2.253929 6.192499 -0.656254 14 H 1.0000 0 1.008 3.581490 -0.562756 1.278093 15 H 1.0000 0 1.008 4.651611 3.869420 1.775849 16 C 6.0000 0 12.011 4.795097 8.752935 -0.301907 17 H 1.0000 0 1.008 1.041910 8.865794 1.032943 18 H 1.0000 0 1.008 1.353917 8.510696 -2.233135 19 C 6.0000 0 12.011 5.072040 11.344991 0.089807 20 C 6.0000 0 12.011 7.426005 12.460738 0.206125 21 C 6.0000 0 12.011 9.586228 10.997281 -0.056231 22 C 6.0000 0 12.011 9.335135 8.435329 -0.498765 23 C 6.0000 0 12.011 6.961790 7.322931 -0.646301 24 H 1.0000 0 1.008 6.864758 5.333986 -1.109565 25 H 1.0000 0 1.008 3.399507 12.510420 0.313712 26 H 1.0000 0 1.008 7.575677 14.480742 0.515528 27 H 1.0000 0 1.008 11.442294 11.853471 0.067836 28 H 1.0000 0 1.008 10.998642 7.266198 -0.745983 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.089113260911 0.00000000 0.00000000 C 1 2 0 1.455257698339 116.17171298 0.00000000 C 3 1 2 1.475173217925 118.47921948 62.36406135 O 4 3 1 1.234121220840 120.44258500 1.86604015 N 4 3 1 1.346614958660 118.81616496 182.05296108 H 6 4 3 1.002707303436 123.55741168 359.57195884 H 6 4 3 1.005318281708 118.40688451 180.30127024 C 1 2 3 1.437817679049 119.53857166 220.92527820 C 9 1 2 1.350955132307 121.07875404 116.83001763 C 3 1 2 1.358034126718 118.80255016 244.88435592 N 11 3 1 1.358674958962 122.34175376 352.97241598 C 12 11 3 1.455841235702 116.05489390 171.29592782 H 11 3 1 1.083588017162 123.34016186 174.52670065 H 9 1 2 1.085975995122 121.14643797 291.03546563 H 10 9 1 1.080379254967 122.07173389 173.36053955 C 13 12 11 1.500827746437 121.38798677 185.68101752 H 13 12 11 1.093686048288 107.58395438 61.13224392 H 13 12 11 1.093557384313 106.82475972 307.73160377 C 17 13 12 1.394950388367 114.61477824 194.86405818 C 20 17 13 1.379881724782 121.48039143 181.01962025 C 21 20 17 1.387726348279 120.02527045 359.67549211 C 22 21 20 1.382204864272 119.02076110 1.67779504 C 17 13 12 1.385805611114 127.30906407 18.00824232 H 24 17 13 1.081896220118 121.44984190 1.83391551 H 20 17 13 1.085229759163 119.29698801 1.20105127 H 21 20 17 1.084303238144 119.63654243 180.08233619 H 22 21 20 1.083642687918 120.48025370 181.15108236 H 23 22 21 1.083876094527 120.14837289 178.79233209 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.058125791943 0.00000000 0.00000000 C 1 2 0 2.750038504141 116.17171298 0.00000000 C 3 1 2 2.787673381973 118.47921948 62.36406135 O 4 3 1 2.332151123448 120.44258500 1.86604015 N 4 3 1 2.544733479708 118.81616496 182.05296108 H 6 4 3 1.894842195977 123.55741168 359.57195884 H 6 4 3 1.899776229852 118.40688451 180.30127024 C 1 2 3 2.717081643913 119.53857166 220.92527820 C 9 1 2 2.552935219275 121.07875404 116.83001763 C 3 1 2 2.566312580016 118.80255016 244.88435592 N 11 3 1 2.567523577455 122.34175376 352.97241598 C 12 11 3 2.751141229946 116.05489390 171.29592782 H 11 3 1 2.047684594434 123.34016186 174.52670065 H 9 1 2 2.052197218794 121.14643797 291.03546563 H 10 9 1 2.041620912657 122.07173389 173.36053955 C 13 12 11 2.836153414957 121.38798677 185.68101752 H 13 12 11 2.066767107754 107.58395438 61.13224392 H 13 12 11 2.066523968078 106.82475972 307.73160377 C 17 13 12 2.636074204421 114.61477824 194.86405818 C 20 17 13 2.607598557041 121.48039143 181.01962025 C 21 20 17 2.622422747074 120.02527045 359.67549211 C 22 21 20 2.611988654449 119.02076110 1.67779504 C 17 13 12 2.618793079856 127.30906407 18.00824232 H 24 17 13 2.044487561348 121.44984190 1.83391551 H 20 17 13 2.050787037199 119.29698801 1.20105127 H 21 20 17 2.049036166216 119.63654243 180.08233619 H 22 21 20 2.047787907191 120.48025370 181.15108236 H 23 22 21 2.048228981761 120.14837289 178.79233209 ************************************************************ * 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 ... 7.764e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.109 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33504 ( 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 ... 33504 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 119.55 (52.43%) Average number of basis functions per batch ... 303.41 (52.86%) Average number of large shells per batch ... 85.25 (71.31%) Average number of large basis fcns per batch ... 220.64 (72.72%) Maximum spatial batch extension ... 18.01, 15.97, 15.61 au Average spatial batch extension ... 0.39, 0.36, 0.40 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12313 ( 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 ... 12313 Total number of batches ... 206 Average number of points per batch ... 59 Average number of grid points per atom ... 425 Average number of shells per batch ... 124.89 (54.78%) Average number of basis functions per batch ... 317.19 (55.26%) Average number of large shells per batch ... 88.93 (71.20%) Average number of large basis fcns per batch ... 230.33 (72.62%) Maximum spatial batch extension ... 17.21, 15.09, 14.80 au Average spatial batch extension ... 0.48, 0.50, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15527 ( 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 ... 15527 Total number of batches ... 257 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 123.26 (54.06%) Average number of basis functions per batch ... 312.09 (54.37%) Average number of large shells per batch ... 87.62 (71.08%) Average number of large basis fcns per batch ... 226.21 (72.48%) Maximum spatial batch extension ... 18.19, 15.80, 15.10 au Average spatial batch extension ... 0.45, 0.48, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29210 ( 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 ... 29210 Total number of batches ... 471 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 118.98 (52.19%) Average number of basis functions per batch ... 300.82 (52.41%) Average number of large shells per batch ... 84.97 (71.41%) Average number of large basis fcns per batch ... 219.97 (73.12%) Maximum spatial batch extension ... 17.33, 15.32, 17.11 au Average spatial batch extension ... 0.40, 0.38, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.605 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 885 GEPOL Volume ... 1735.0548 GEPOL Surface-area ... 909.7995 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6823295086 0.000000000000 0.00301661 0.00003540 0.0049151 0.009254394 1 -686.6835101547 -0.001180646159 0.00291601 0.00004192 0.0044493 0.008355356 2 -686.6854493016 -0.001939146854 0.00493246 0.00006590 0.0035965 0.006708846 3 -686.6877028615 -0.002253559934 0.00719992 0.00009991 0.0021750 0.004032493 *** 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 -686.68899333 -0.0012904723 0.000227 0.000227 0.000598 0.000008 *** Restarting incremental Fock matrix formation *** 5 -686.68899742 -0.0000040892 0.000121 0.000571 0.000757 0.000010 6 -686.68899656 0.0000008606 0.000235 0.000344 0.000192 0.000003 7 -686.68899806 -0.0000014933 0.000043 0.000235 0.000235 0.000003 8 -686.68899802 0.0000000316 0.000055 0.000150 0.000034 0.000001 9 -686.68899810 -0.0000000773 0.000008 0.000029 0.000085 0.000001 10 -686.68899811 -0.0000000124 0.000005 0.000014 0.000032 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127635 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127635 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4401 Average number of shells per batch ... 109.75 (48.14%) Average number of basis functions per batch ... 276.44 (48.16%) Average number of large shells per batch ... 76.56 (69.76%) Average number of large basis fcns per batch ... 195.31 (70.65%) Maximum spatial batch extension ... 12.95, 13.81, 12.83 au Average spatial batch extension ... 0.24, 0.26, 0.27 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000334363 Integrated number of electrons ... 113.000144847 Previous integrated no of electrons ... 113.006816631 Old exchange energy = -10.862756161 Eh New exchange energy = -10.862728508 Eh Exchange energy change after final integration = 0.000027652 Eh Total energy after final integration = -686.688636095 Eh Final COS-X integration done in = 13.287 sec Total Energy : -686.68863609 Eh -18685.74775 eV Last Energy change ... 3.2346e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758441 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008441 Total SCF time: 0 days 0 hours 1 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.688636094663 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005356829 -0.021059891 0.004352441 2 H : 0.005003798 0.015008995 -0.009569434 3 C : -0.002370760 0.004100656 0.006105074 4 C : 0.001508606 0.000637048 0.002951316 5 O : -0.000521158 -0.001874760 -0.000160873 6 N : -0.000686217 0.001230434 0.000233753 7 H : 0.000117935 -0.000782860 -0.000255039 8 H : 0.000919861 0.000197474 0.000220335 9 C : 0.003539265 0.001401356 -0.000218772 10 C : 0.000310608 0.003443204 -0.009992859 11 C : 0.001889244 0.000939216 -0.001729797 12 N : 0.000327025 -0.001584618 0.001099587 13 C : 0.000036133 -0.000685079 -0.000504598 14 H : -0.000223685 -0.000306131 0.000388230 15 H : -0.004033416 0.000627403 0.006109007 16 H : -0.000109043 -0.000621693 0.001958961 17 C : 0.000917956 -0.000655995 -0.002181531 18 H : -0.000255815 -0.001065377 -0.000378200 19 H : 0.001616180 0.000958681 0.000339043 20 C : 0.000296499 -0.000235215 -0.001981515 21 C : -0.001368287 -0.000468908 0.000603599 22 C : 0.000623647 0.000174273 0.000106710 23 C : -0.000146941 -0.000068844 0.000210410 24 C : -0.002856548 0.001041736 0.003648894 25 H : 0.000657853 -0.000595087 -0.001239909 26 H : 0.000034929 0.000443964 -0.000688547 27 H : -0.000100980 0.000095796 -0.000099721 28 H : -0.000048571 -0.000097910 0.000040424 29 H : -0.000123453 -0.000149960 0.000264789 Difference to translation invariance: : -0.0004021661 0.0000479076 -0.0003682240 Norm of the cartesian gradient ... 0.0339444994 RMS gradient ... 0.0036392323 MAX gradient ... 0.0210598912 ------- TIMINGS ------- Total SCF gradient time ... 24.327 sec One electron gradient .... 0.302 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.102 sec ( 8.6%) COSX gradient .... 13.389 sec ( 55.0%) XC gradient .... 5.624 sec ( 23.1%) CPCM gradient .... 1.934 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.907 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.688636095 Eh Current gradient norm .... 0.033944499 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 .... 0.758098578 Lowest eigenvalues of augmented Hessian: -0.017929968 0.008652611 0.011319083 0.014786009 0.015635615 Length of the computed step .... 0.860231100 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.017930 iter: 1 x= -0.028422 g= 61.948912 f(x)= 0.649998 iter: 2 x= -0.041342 g= 20.730734 f(x)= 0.267841 iter: 3 x= -0.053851 g= 7.969991 f(x)= 0.099693 iter: 4 x= -0.061200 g= 3.950427 f(x)= 0.029033 iter: 5 x= -0.062838 g= 2.793838 f(x)= 0.004577 iter: 6 x= -0.062901 g= 2.599702 f(x)= 0.000162 iter: 7 x= -0.062901 g= 2.592697 f(x)= 0.000000 iter: 8 x= -0.062901 g= 2.592687 f(x)= 0.000000 iter: 9 x= -0.062901 g= 2.592687 f(x)= 0.000000 The output lambda is .... -0.062901 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0781331302 RMS(Int)= 0.0248466134 Iter 1: RMS(Cart)= 0.0023652949 RMS(Int)= 0.0014711726 Iter 2: RMS(Cart)= 0.0002133921 RMS(Int)= 0.0001649121 Iter 3: RMS(Cart)= 0.0000224196 RMS(Int)= 0.0000190108 Iter 4: RMS(Cart)= 0.0000028368 RMS(Int)= 0.0000024643 Iter 5: RMS(Cart)= 0.0000003205 RMS(Int)= 0.0000002778 Iter 6: RMS(Cart)= 0.0000000414 RMS(Int)= 0.0000000363 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0069500779 0.0000050000 NO RMS gradient 0.0018337738 0.0001000000 NO MAX gradient 0.0095691212 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1332539631 0.0040000000 NO ........................................................ Max(Bonds) 0.0085 Max(Angles) 2.24 Max(Dihed) 7.63 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0891 0.000434 -0.0021 1.0870 2. B(C 2,C 0) 1.4553 0.002405 -0.0085 1.4467 3. B(C 3,C 2) 1.4752 -0.001458 0.0028 1.4780 4. B(O 4,C 3) 1.2341 0.001958 -0.0013 1.2328 5. B(N 5,C 3) 1.3466 0.000161 0.0001 1.3467 6. B(H 6,N 5) 1.0027 -0.000764 0.0009 1.0036 7. B(H 7,N 5) 1.0053 -0.000968 0.0013 1.0066 8. B(C 8,C 0) 1.4378 0.002277 -0.0074 1.4304 9. B(C 9,C 8) 1.3510 0.001102 0.0005 1.3514 10. B(C 10,C 2) 1.3580 -0.000962 0.0022 1.3603 11. B(N 11,C 10) 1.3587 -0.002103 0.0034 1.3621 12. B(N 11,C 9) 1.3779 -0.002931 0.0043 1.3822 13. B(C 12,N 11) 1.4558 -0.001251 0.0024 1.4582 14. B(H 13,C 10) 1.0836 -0.000133 -0.0000 1.0836 15. B(H 14,C 8) 1.0860 -0.000094 0.0003 1.0862 16. B(H 15,C 9) 1.0804 0.000824 -0.0011 1.0793 17. B(C 16,C 12) 1.5008 -0.002100 0.0026 1.5034 18. B(H 17,C 12) 1.0937 -0.000664 0.0011 1.0948 19. B(H 18,C 12) 1.0936 -0.000586 0.0009 1.0944 20. B(C 19,C 16) 1.3950 -0.000545 0.0011 1.3960 21. B(C 20,C 19) 1.3799 -0.001194 0.0010 1.3809 22. B(C 21,C 20) 1.3877 0.000227 0.0002 1.3879 23. B(C 22,C 21) 1.3822 0.000145 -0.0006 1.3816 24. B(C 23,C 22) 1.3892 0.000048 -0.0002 1.3890 25. B(C 23,C 16) 1.3858 -0.002339 0.0027 1.3885 26. B(H 24,C 23) 1.0819 0.000819 -0.0011 1.0808 27. B(H 25,C 19) 1.0852 0.000145 -0.0003 1.0850 28. B(H 26,C 20) 1.0843 0.000079 -0.0001 1.0842 29. B(H 27,C 21) 1.0836 -0.000071 0.0001 1.0837 30. B(H 28,C 22) 1.0839 -0.000043 0.0001 1.0840 31. A(H 1,C 0,C 2) 116.17 -0.002390 2.24 118.41 32. A(C 2,C 0,C 8) 111.87 -0.002332 1.08 112.96 33. A(H 1,C 0,C 8) 119.54 0.000245 0.20 119.74 34. A(C 0,C 2,C 10) 118.80 -0.000201 0.24 119.04 35. A(C 0,C 2,C 3) 118.48 0.000133 0.18 118.66 36. A(C 3,C 2,C 10) 122.67 0.000010 -0.35 122.32 37. A(C 2,C 3,O 4) 120.44 0.000696 -0.07 120.37 38. A(O 4,C 3,N 5) 120.74 0.000800 -0.15 120.59 39. A(C 2,C 3,N 5) 118.82 -0.001496 0.22 119.03 40. A(C 3,N 5,H 7) 118.41 0.000119 -0.04 118.37 41. A(C 3,N 5,H 6) 123.56 -0.000345 0.18 123.74 42. A(H 6,N 5,H 7) 118.03 0.000226 -0.14 117.89 43. A(C 0,C 8,H 14) 121.15 -0.000043 0.04 121.19 44. A(C 9,C 8,H 14) 117.53 0.000741 -0.39 117.14 45. A(C 0,C 8,C 9) 121.08 -0.000709 0.36 121.43 46. A(C 8,C 9,N 11) 120.50 0.000808 -0.23 120.27 47. A(N 11,C 9,H 15) 117.09 0.000327 -0.47 116.62 48. A(C 8,C 9,H 15) 122.07 -0.001172 0.73 122.80 49. A(C 2,C 10,N 11) 122.34 0.000935 -0.04 122.30 50. A(N 11,C 10,H 13) 114.30 -0.000180 -0.34 113.96 51. A(C 2,C 10,H 13) 123.34 -0.000758 0.39 123.73 52. A(C 10,N 11,C 12) 116.05 -0.001219 0.04 116.10 53. A(C 9,N 11,C 12) 126.36 0.001409 -0.30 126.07 54. A(C 9,N 11,C 10) 116.80 -0.000230 0.27 117.08 55. A(H 17,C 12,H 18) 105.96 0.000123 -0.12 105.84 56. A(C 16,C 12,H 18) 106.43 0.000164 0.09 106.52 57. A(N 11,C 12,H 18) 106.82 0.000173 -0.17 106.65 58. A(C 16,C 12,H 17) 107.71 -0.000771 0.41 108.12 59. A(N 11,C 12,H 17) 107.58 0.000511 0.00 107.59 60. A(N 11,C 12,C 16) 121.39 -0.000157 -0.22 121.17 61. A(C 12,C 16,C 19) 114.61 -0.001321 0.40 115.02 62. A(C 19,C 16,C 23) 118.01 0.000591 0.03 118.03 63. A(C 12,C 16,C 23) 127.31 0.000765 -0.45 126.86 64. A(C 20,C 19,H 25) 119.22 -0.000400 0.23 119.45 65. A(C 16,C 19,H 25) 119.30 0.000229 -0.13 119.17 66. A(C 16,C 19,C 20) 121.48 0.000171 -0.10 121.38 67. A(C 21,C 20,H 26) 120.34 0.000189 0.05 120.39 68. A(C 19,C 20,H 26) 119.64 -0.000026 -0.06 119.57 69. A(C 19,C 20,C 21) 120.03 -0.000163 0.02 120.04 70. A(C 22,C 21,H 27) 120.50 0.000197 -0.01 120.49 71. A(C 20,C 21,H 27) 120.48 0.000300 -0.10 120.38 72. A(C 20,C 21,C 22) 119.02 -0.000497 0.11 119.13 73. A(C 23,C 22,H 28) 119.05 -0.000211 -0.01 119.05 74. A(C 21,C 22,H 28) 120.15 0.000070 0.03 120.18 75. A(C 21,C 22,C 23) 120.80 0.000142 -0.03 120.77 76. A(C 22,C 23,H 24) 117.90 -0.000610 0.59 118.49 77. A(C 16,C 23,H 24) 121.45 0.000880 -0.57 120.88 78. A(C 16,C 23,C 22) 120.61 -0.000264 -0.02 120.59 79. D(C 10,C 2,C 0,C 8) 27.00 0.002913 -2.86 24.14 80. D(C 3,C 2,C 0,C 8) -155.52 0.001462 -1.68 -157.21 81. D(C 3,C 2,C 0,H 1) 62.36 0.007186 -5.69 56.67 82. D(C 10,C 2,C 0,H 1) -115.12 0.008637 -6.86 -121.98 83. D(N 5,C 3,C 2,C 10) -0.57 -0.000677 0.53 -0.04 84. D(O 4,C 3,C 2,C 10) 179.24 -0.000635 0.55 179.79 85. D(N 5,C 3,C 2,C 0) -177.95 0.000839 -0.73 -178.68 86. D(O 4,C 3,C 2,C 0) 1.87 0.000881 -0.72 1.14 87. D(H 7,N 5,C 3,O 4) 0.49 0.000069 -0.07 0.42 88. D(H 6,N 5,C 3,O 4) 179.76 0.000177 -0.15 179.61 89. D(H 7,N 5,C 3,C 2) -179.70 0.000111 -0.06 -179.76 90. D(H 6,N 5,C 3,C 2) -0.43 0.000219 -0.13 -0.56 91. D(C 9,C 8,C 0,C 2) -23.86 -0.002380 2.47 -21.39 92. D(C 9,C 8,C 0,H 1) 116.83 -0.009478 7.63 124.46 93. D(H 14,C 8,C 0,H 1) -68.96 -0.009569 7.63 -61.33 94. D(H 14,C 8,C 0,C 2) 150.35 -0.002471 2.48 152.82 95. D(H 15,C 9,C 8,H 14) -1.05 0.000342 -0.33 -1.38 96. D(N 11,C 9,C 8,H 14) -174.15 0.000696 -0.67 -174.82 97. D(N 11,C 9,C 8,C 0) 0.26 0.000568 -0.64 -0.38 98. D(H 15,C 9,C 8,C 0) 173.36 0.000214 -0.30 173.06 99. D(H 13,C 10,C 2,C 3) -2.84 0.000012 -0.01 -2.86 100. D(H 13,C 10,C 2,C 0) 174.53 -0.001500 1.26 175.78 101. D(N 11,C 10,C 2,C 3) 175.60 -0.000148 0.19 175.80 102. D(N 11,C 10,C 2,C 0) -7.03 -0.001660 1.46 -5.57 103. D(C 9,N 11,C 10,H 13) 160.43 -0.001228 0.95 161.38 104. D(C 9,N 11,C 10,C 2) -18.15 -0.001071 0.75 -17.39 105. D(C 12,N 11,C 9,H 15) 17.66 0.001631 -1.48 16.19 106. D(C 12,N 11,C 9,C 8) -168.90 0.001190 -1.05 -169.95 107. D(C 10,N 11,C 9,H 15) -151.79 0.002043 -1.65 -153.43 108. D(C 12,N 11,C 10,C 2) 171.30 -0.000975 0.67 171.96 109. D(C 10,N 11,C 9,C 8) 21.65 0.001602 -1.22 20.43 110. D(C 12,N 11,C 10,H 13) -10.13 -0.001132 0.86 -9.27 111. D(H 18,C 12,N 11,C 10) -52.27 -0.002488 2.15 -50.12 112. D(H 18,C 12,N 11,C 9) 138.21 -0.002168 1.98 140.19 113. D(H 17,C 12,N 11,C 10) 61.13 -0.002026 1.93 63.06 114. D(H 17,C 12,N 11,C 9) -108.39 -0.001706 1.75 -106.64 115. D(C 16,C 12,N 11,C 10) -174.32 -0.002757 2.32 -172.00 116. D(C 16,C 12,N 11,C 9) 16.16 -0.002437 2.14 18.30 117. D(C 23,C 16,C 12,H 18) -104.23 -0.002354 2.19 -102.04 118. D(C 23,C 16,C 12,H 17) 142.50 -0.002220 2.09 144.59 119. D(C 23,C 16,C 12,N 11) 18.01 -0.002081 1.89 19.89 120. D(C 19,C 16,C 12,H 18) 72.63 -0.001573 1.55 74.17 121. D(C 19,C 16,C 12,H 17) -40.64 -0.001439 1.45 -39.20 122. D(C 19,C 16,C 12,N 11) -165.14 -0.001300 1.24 -163.89 123. D(H 25,C 19,C 16,C 23) 178.37 -0.000353 0.24 178.61 124. D(H 25,C 19,C 16,C 12) 1.20 -0.001069 0.84 2.04 125. D(C 20,C 19,C 16,C 23) -1.81 -0.000440 0.28 -1.53 126. D(C 20,C 19,C 16,C 12) -178.98 -0.001156 0.87 -178.11 127. D(H 26,C 20,C 19,H 25) -0.10 -0.000011 -0.01 -0.10 128. D(H 26,C 20,C 19,C 16) -179.92 0.000075 -0.04 -179.96 129. D(C 21,C 20,C 19,H 25) 179.49 -0.000028 -0.00 179.49 130. D(C 21,C 20,C 19,C 16) -0.32 0.000057 -0.04 -0.36 131. D(H 27,C 21,C 20,H 26) 0.74 0.000098 -0.09 0.65 132. D(H 27,C 21,C 20,C 19) -178.85 0.000117 -0.09 -178.94 133. D(C 22,C 21,C 20,H 26) -178.73 0.000184 -0.13 -178.86 134. D(C 22,C 21,C 20,C 19) 1.68 0.000203 -0.13 1.55 135. D(H 28,C 22,C 21,H 27) -0.68 0.000084 -0.06 -0.74 136. D(H 28,C 22,C 21,C 20) 178.79 -0.000001 -0.02 178.77 137. D(C 23,C 22,C 21,H 27) 179.65 -0.000036 0.04 179.69 138. D(C 23,C 22,C 21,C 20) -0.88 -0.000122 0.08 -0.80 139. D(H 24,C 23,C 16,C 12) 1.83 0.001128 -0.88 0.95 140. D(C 22,C 23,C 16,C 19) 2.61 0.000516 -0.32 2.28 141. D(C 22,C 23,C 16,C 12) 179.37 0.001268 -0.97 178.40 142. D(H 24,C 23,C 22,H 28) -3.36 -0.000189 0.14 -3.22 143. D(H 24,C 23,C 22,C 21) 176.32 -0.000069 0.03 176.35 144. D(C 16,C 23,C 22,H 28) 179.02 -0.000360 0.25 179.27 145. D(C 16,C 23,C 22,C 21) -1.30 -0.000240 0.14 -1.16 146. D(H 24,C 23,C 16,C 19) -174.93 0.000376 -0.24 -175.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.042528 0.076339 -0.398590 H 0.077432 -0.601106 -1.247961 C -0.943699 1.134910 -0.407156 C -2.369368 0.773975 -0.554083 O -2.706882 -0.408171 -0.645430 N -3.291536 1.754736 -0.590125 H -3.070491 2.730781 -0.514416 H -4.259868 1.497405 -0.686727 C 1.260465 0.458277 0.247164 C 1.602570 1.757355 0.394942 C -0.527233 2.425937 -0.307474 N 0.776048 2.754561 -0.087526 C 1.105947 4.171696 -0.184339 H -1.191610 3.279481 -0.372380 H 1.901959 -0.279945 0.719854 H 2.458072 2.074971 0.971258 C 2.532747 4.643315 -0.139887 H 0.549953 4.694968 0.600225 H 0.690143 4.526527 -1.132475 C 2.696199 6.006897 0.110743 C 3.948852 6.587299 0.141283 C 5.079585 5.811296 -0.072188 C 4.929913 4.465322 -0.345659 C 3.668616 3.885410 -0.391680 H 3.590168 2.843363 -0.667490 H 1.819262 6.620900 0.287201 H 4.041854 7.649161 0.339275 H 6.066242 6.257881 -0.032465 H 5.800342 3.847599 -0.534717 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.080365 0.144259 -0.753226 1 H 1.0000 0 1.008 0.146325 -1.135926 -2.358304 2 C 6.0000 0 12.011 -1.783333 2.144668 -0.769412 3 C 6.0000 0 12.011 -4.477457 1.462601 -1.047065 4 O 8.0000 0 15.999 -5.115266 -0.771331 -1.219686 5 N 7.0000 0 14.007 -6.220101 3.315970 -1.115175 6 H 1.0000 0 1.008 -5.802387 5.160429 -0.972106 7 H 1.0000 0 1.008 -8.049983 2.829686 -1.297726 8 C 6.0000 0 12.011 2.381933 0.866018 0.467072 9 C 6.0000 0 12.011 3.028418 3.320919 0.746333 10 C 6.0000 0 12.011 -0.996326 4.584356 -0.581041 11 N 7.0000 0 14.007 1.466518 5.205366 -0.165400 12 C 6.0000 0 12.011 2.089937 7.883362 -0.348349 13 H 1.0000 0 1.008 -2.251817 6.197320 -0.703695 14 H 1.0000 0 1.008 3.594182 -0.529019 1.360328 15 H 1.0000 0 1.008 4.645084 3.921128 1.835411 16 C 6.0000 0 12.011 4.786198 8.774594 -0.264348 17 H 1.0000 0 1.008 1.039261 8.872203 1.134260 18 H 1.0000 0 1.008 1.304180 8.553896 -2.140068 19 C 6.0000 0 12.011 5.095078 11.351390 0.209274 20 C 6.0000 0 12.011 7.462248 12.448190 0.266986 21 C 6.0000 0 12.011 9.599025 10.981758 -0.136415 22 C 6.0000 0 12.011 9.316185 8.438236 -0.653200 23 C 6.0000 0 12.011 6.932680 7.342360 -0.740168 24 H 1.0000 0 1.008 6.784435 5.373178 -1.261373 25 H 1.0000 0 1.008 3.437906 12.511687 0.542731 26 H 1.0000 0 1.008 7.637997 14.454820 0.641137 27 H 1.0000 0 1.008 11.463537 11.825682 -0.061349 28 H 1.0000 0 1.008 10.961059 7.270909 -1.010469 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.087005533870 0.00000000 0.00000000 C 1 2 0 1.446820229843 118.24507926 0.00000000 C 3 1 2 1.477969235787 118.64893160 56.57984000 O 4 3 1 1.232772836812 120.37406109 1.14906675 N 4 3 1 1.346693437903 119.03488483 181.32476349 H 6 4 3 1.003622109770 123.74005975 359.43834731 H 6 4 3 1.006587331686 118.36769155 180.24352250 C 1 2 3 1.430470428124 119.45900524 216.01366043 C 9 1 2 1.351472201641 121.43544815 124.41490210 C 3 1 2 1.360195174238 119.03245743 237.90084187 N 11 3 1 1.361951694827 122.26567769 354.38332454 C 12 11 3 1.458244232834 116.11985318 171.96148267 H 11 3 1 1.083580607493 123.74735731 175.75824949 H 9 1 2 1.086242571399 121.18520224 298.64973022 H 10 9 1 1.079307627712 122.81320567 173.08439952 C 13 12 11 1.503382369224 121.17173140 187.99688705 H 13 12 11 1.094752060824 107.57971510 63.05217622 H 13 12 11 1.094422933232 106.65699227 309.87062770 C 17 13 12 1.396025406044 115.01423422 196.10732442 C 20 17 13 1.380918687567 121.38007232 181.89467317 C 21 20 17 1.387914914276 120.04158496 359.62989902 C 22 21 20 1.381605769031 119.13572124 1.54265341 C 17 13 12 1.388531518605 126.85363740 19.89351151 H 24 17 13 1.080779889005 120.87525030 0.95035986 H 20 17 13 1.084968635873 119.16522677 2.03867617 H 21 20 17 1.084160046748 119.57161309 180.03650657 H 22 21 20 1.083747522130 120.37637975 181.06027416 H 23 22 21 1.083961506892 120.17941570 178.77461468 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.054142765070 0.00000000 0.00000000 C 1 2 0 2.734093999420 118.24507926 0.00000000 C 3 1 2 2.792957089999 118.64893160 56.57984000 O 4 3 1 2.329603046912 120.37406109 1.14906675 N 4 3 1 2.544881783986 119.03488483 181.32476349 H 6 4 3 1.896570929413 123.74005975 359.43834731 H 6 4 3 1.902174386760 118.36769155 180.24352250 C 1 2 3 2.703197351827 119.45900524 216.01366043 C 9 1 2 2.553912338709 121.43544815 124.41490210 C 3 1 2 2.570396367991 119.03245743 237.90084187 N 11 3 1 2.573715710853 122.26567769 354.38332454 C 12 11 3 2.755682236427 116.11985318 171.96148267 H 11 3 1 2.047670592190 123.74735731 175.75824949 H 9 1 2 2.052700974951 121.18520224 298.64973022 H 10 9 1 2.039595830628 122.81320567 173.08439952 C 13 12 11 2.840980952400 121.17173140 187.99688705 H 13 12 11 2.068781579503 107.57971510 63.05217622 H 13 12 11 2.068159618491 106.65699227 309.87062770 C 17 13 12 2.638105693420 115.01423422 196.10732442 C 20 17 13 2.609558132716 121.38007232 181.89467317 C 21 20 17 2.622779085167 120.04158496 359.62989902 C 22 21 20 2.610856528514 119.13572124 1.54265341 C 17 13 12 2.623944298482 126.85363740 19.89351151 H 24 17 13 2.042378001270 120.87525030 0.95035986 H 20 17 13 2.050293585694 119.16522677 2.03867617 H 21 20 17 2.048765573693 119.57161309 180.03650657 H 22 21 20 2.047986015141 120.37637975 181.06027416 H 23 22 21 2.048390387738 120.17941570 178.77461468 ************************************************************ * 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 ... 7.799e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33517 ( 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 ... 33517 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 118.88 (52.14%) Average number of basis functions per batch ... 301.23 (52.48%) Average number of large shells per batch ... 84.77 (71.30%) Average number of large basis fcns per batch ... 219.43 (72.85%) Maximum spatial batch extension ... 17.61, 16.36, 14.36 au Average spatial batch extension ... 0.36, 0.37, 0.39 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12313 ( 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 ... 12313 Total number of batches ... 207 Average number of points per batch ... 59 Average number of grid points per atom ... 425 Average number of shells per batch ... 124.63 (54.66%) Average number of basis functions per batch ... 316.11 (55.07%) Average number of large shells per batch ... 88.74 (71.20%) Average number of large basis fcns per batch ... 229.78 (72.69%) Maximum spatial batch extension ... 17.20, 14.36, 13.58 au Average spatial batch extension ... 0.48, 0.48, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15539 ( 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 ... 15539 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 122.27 (53.63%) Average number of basis functions per batch ... 308.82 (53.80%) Average number of large shells per batch ... 87.27 (71.38%) Average number of large basis fcns per batch ... 225.64 (73.06%) Maximum spatial batch extension ... 18.17, 15.80, 19.26 au Average spatial batch extension ... 0.44, 0.45, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29196 ( 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 ... 29196 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.32 (52.33%) Average number of basis functions per batch ... 301.68 (52.56%) Average number of large shells per batch ... 85.00 (71.24%) Average number of large basis fcns per batch ... 219.97 (72.91%) Maximum spatial batch extension ... 16.28, 16.06, 13.25 au Average spatial batch extension ... 0.37, 0.38, 0.42 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.587 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 893 GEPOL Volume ... 1736.4597 GEPOL Surface-area ... 908.2076 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6866837549 0.000000000000 0.00368547 0.00004286 0.0067417 0.010133937 1 -686.6881975913 -0.001513836470 0.00527949 0.00005428 0.0060982 0.009151204 2 -686.6906933285 -0.002495737183 0.00833969 0.00008522 0.0049326 0.007340292 3 -686.6935784034 -0.002885074874 0.01391418 0.00012999 0.0029852 0.004408726 *** 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 -686.69522407 -0.0016456657 0.000305 0.000305 0.000767 0.000007 *** Restarting incremental Fock matrix formation *** 5 -686.69522743 -0.0000033634 0.000134 0.000873 0.001022 0.000010 6 -686.69522619 0.0000012409 0.000221 0.000490 0.000305 0.000003 7 -686.69522815 -0.0000019603 0.000041 0.000207 0.000278 0.000003 8 -686.69522812 0.0000000352 0.000041 0.000114 0.000049 0.000001 9 -686.69522821 -0.0000000918 0.000007 0.000034 0.000106 0.000001 10 -686.69522822 -0.0000000099 0.000005 0.000013 0.000041 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127666 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127666 Total number of batches ... 2011 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 109.68 (48.10%) Average number of basis functions per batch ... 276.19 (48.12%) Average number of large shells per batch ... 76.57 (69.81%) Average number of large basis fcns per batch ... 195.51 (70.79%) Maximum spatial batch extension ... 14.57, 17.23, 15.12 au Average spatial batch extension ... 0.24, 0.25, 0.26 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000440551 Integrated number of electrons ... 113.000136055 Previous integrated no of electrons ... 113.006962924 Old exchange energy = -10.862058536 Eh New exchange energy = -10.862035354 Eh Exchange energy change after final integration = 0.000023182 Eh Total energy after final integration = -686.694764492 Eh Final COS-X integration done in = 13.323 sec Total Energy : -686.69476449 Eh -18685.91452 eV Last Energy change ... -6.2538e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759057 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009057 Total SCF time: 0 days 0 hours 1 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.694764491812 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007456828 -0.016986415 0.004658930 2 H : 0.006538758 0.012499062 -0.009924248 3 C : -0.000300394 0.000989409 0.005885282 4 C : 0.000918831 0.000097663 0.003117225 5 O : -0.000428657 -0.000303696 0.000006504 6 N : -0.000236265 0.000133167 -0.000118168 7 H : 0.000040615 -0.000060149 -0.000190280 8 H : -0.000234517 0.000060432 0.000085469 9 C : 0.002158353 0.001636565 -0.001340705 10 C : 0.002555582 -0.000403154 -0.008581732 11 C : -0.000877633 0.000991811 -0.001821888 12 N : 0.000575393 -0.000812654 0.001977453 13 C : 0.000312019 -0.000121531 -0.000618522 14 H : 0.000364662 0.000421283 0.000296048 15 H : -0.003522977 0.000961831 0.006384230 16 H : -0.000995685 -0.000025245 0.001329389 17 C : 0.000150135 -0.000320968 -0.001718228 18 H : -0.001053697 -0.001012670 -0.000264761 19 H : 0.001107166 0.001018691 -0.000137482 20 C : 0.000049676 0.001533814 -0.001784932 21 C : -0.000683989 0.000002666 0.000689967 22 C : 0.000817771 -0.000873128 -0.000332767 23 C : 0.000348950 0.001231720 0.000408774 24 C : 0.000217107 -0.001101004 0.003094587 25 H : -0.000069057 0.000568504 -0.001148853 26 H : -0.000070708 0.000066908 -0.000644517 27 H : -0.000258757 0.000085794 -0.000086634 28 H : -0.000038901 -0.000018600 0.000063526 29 H : -0.000108370 -0.000236748 0.000157979 Difference to translation invariance: : -0.0001814173 0.0000233591 -0.0005583552 Norm of the cartesian gradient ... 0.0299625143 RMS gradient ... 0.0032123187 MAX gradient ... 0.0169864145 ------- TIMINGS ------- Total SCF gradient time ... 24.426 sec One electron gradient .... 0.307 sec ( 1.3%) Prescreening matrices .... 0.242 sec ( 1.0%) RI-J Coulomb gradient .... 2.090 sec ( 8.6%) COSX gradient .... 13.363 sec ( 54.7%) XC gradient .... 5.725 sec ( 23.4%) CPCM gradient .... 1.972 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.028 sec ( 0.1%) Potential .... 1.944 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.694764492 Eh Current gradient norm .... 0.029962514 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 .... 0.757015526 Lowest eigenvalues of augmented Hessian: -0.016469490 0.008480633 0.011395677 0.014719618 0.015917662 Length of the computed step .... 0.863122177 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.016469 iter: 1 x= -0.026122 g= 67.853688 f(x)= 0.654980 iter: 2 x= -0.037990 g= 22.723294 f(x)= 0.269668 iter: 3 x= -0.049478 g= 8.735418 f(x)= 0.100353 iter: 4 x= -0.056239 g= 4.326013 f(x)= 0.029250 iter: 5 x= -0.057753 g= 3.055772 f(x)= 0.004626 iter: 6 x= -0.057811 g= 2.841834 f(x)= 0.000165 iter: 7 x= -0.057811 g= 2.834054 f(x)= 0.000000 iter: 8 x= -0.057811 g= 2.834043 f(x)= 0.000000 iter: 9 x= -0.057811 g= 2.834043 f(x)= -0.000000 The output lambda is .... -0.057811 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0750028537 RMS(Int)= 0.7353825194 Iter 1: RMS(Cart)= 0.0021907128 RMS(Int)= 0.0013763232 Iter 2: RMS(Cart)= 0.0001936416 RMS(Int)= 0.0001575210 Iter 3: RMS(Cart)= 0.0000200705 RMS(Int)= 0.0000172036 Iter 4: RMS(Cart)= 0.0000024990 RMS(Int)= 0.0000022519 Iter 5: RMS(Cart)= 0.0000002764 RMS(Int)= 0.0000002422 Iter 6: RMS(Cart)= 0.0000000352 RMS(Int)= 0.0000000319 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0061283971 0.0000050000 NO RMS gradient 0.0016493134 0.0001000000 NO MAX gradient 0.0085350295 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1339288728 0.0040000000 NO ........................................................ Max(Bonds) 0.0072 Max(Angles) 1.59 Max(Dihed) 7.67 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0870 0.000151 -0.0015 1.0855 2. B(C 2,C 0) 1.4468 0.001151 -0.0068 1.4400 3. B(C 3,C 2) 1.4780 -0.000366 0.0017 1.4796 4. B(O 4,C 3) 1.2328 0.000406 -0.0007 1.2321 5. B(N 5,C 3) 1.3467 0.000382 -0.0003 1.3464 6. B(H 6,N 5) 1.0036 -0.000062 0.0002 1.0038 7. B(H 7,N 5) 1.0066 0.000195 -0.0002 1.0064 8. B(C 8,C 0) 1.4305 0.001847 -0.0072 1.4232 9. B(C 9,C 8) 1.3515 0.000151 0.0009 1.3523 10. B(C 10,C 2) 1.3602 0.000642 0.0006 1.3608 11. B(N 11,C 10) 1.3620 0.000231 0.0008 1.3627 12. B(N 11,C 9) 1.3821 -0.001093 0.0032 1.3853 13. B(C 12,N 11) 1.4582 0.001092 -0.0009 1.4574 14. B(H 13,C 10) 1.0836 0.000086 -0.0003 1.0833 15. B(H 14,C 8) 1.0862 0.000059 0.0000 1.0863 16. B(H 15,C 9) 1.0793 -0.000068 -0.0002 1.0791 17. B(C 16,C 12) 1.5034 0.000669 -0.0013 1.5020 18. B(H 17,C 12) 1.0948 -0.000135 0.0005 1.0952 19. B(H 18,C 12) 1.0944 0.000016 0.0001 1.0945 20. B(C 19,C 16) 1.3960 0.000900 -0.0007 1.3953 21. B(C 20,C 19) 1.3809 -0.000400 0.0006 1.3816 22. B(C 21,C 20) 1.3879 0.000729 -0.0006 1.3873 23. B(C 22,C 21) 1.3816 -0.000504 0.0002 1.3818 24. B(C 23,C 22) 1.3890 0.000612 -0.0009 1.3881 25. B(C 23,C 16) 1.3885 0.000072 0.0007 1.3892 26. B(H 24,C 23) 1.0808 -0.000255 0.0002 1.0809 27. B(H 25,C 19) 1.0850 -0.000013 -0.0000 1.0849 28. B(H 26,C 20) 1.0842 0.000049 -0.0001 1.0840 29. B(H 27,C 21) 1.0837 -0.000034 0.0001 1.0838 30. B(H 28,C 22) 1.0840 0.000023 -0.0000 1.0840 31. A(H 1,C 0,C 2) 118.25 -0.000513 1.59 119.84 32. A(C 2,C 0,C 8) 112.81 -0.001955 1.07 113.88 33. A(H 1,C 0,C 8) 119.46 -0.000816 0.40 119.86 34. A(C 0,C 2,C 10) 119.03 -0.000069 0.21 119.24 35. A(C 0,C 2,C 3) 118.65 0.000327 0.09 118.74 36. A(C 3,C 2,C 10) 122.30 -0.000286 -0.25 122.05 37. A(C 2,C 3,O 4) 120.37 0.000406 -0.05 120.32 38. A(O 4,C 3,N 5) 120.59 -0.000334 0.01 120.60 39. A(C 2,C 3,N 5) 119.03 -0.000072 0.04 119.07 40. A(C 3,N 5,H 7) 118.37 0.000179 -0.06 118.31 41. A(C 3,N 5,H 6) 123.74 -0.000131 0.13 123.87 42. A(H 6,N 5,H 7) 117.89 -0.000047 -0.08 117.81 43. A(C 0,C 8,H 14) 121.19 0.000083 -0.03 121.16 44. A(C 9,C 8,H 14) 117.14 -0.000381 -0.19 116.95 45. A(C 0,C 8,C 9) 121.44 0.000278 0.23 121.66 46. A(C 8,C 9,N 11) 120.26 0.000577 -0.19 120.07 47. A(N 11,C 9,H 15) 116.62 -0.000438 -0.25 116.36 48. A(C 8,C 9,H 15) 122.81 -0.000204 0.50 123.32 49. A(C 2,C 10,N 11) 122.27 0.000539 -0.05 122.22 50. A(N 11,C 10,H 13) 113.97 -0.000895 -0.09 113.88 51. A(C 2,C 10,H 13) 123.75 0.000357 0.14 123.89 52. A(C 10,N 11,C 12) 116.12 -0.001822 0.27 116.39 53. A(C 9,N 11,C 12) 126.09 0.002704 -0.63 125.46 54. A(C 9,N 11,C 10) 117.03 -0.000893 0.37 117.41 55. A(H 17,C 12,H 18) 105.84 0.000184 0.01 105.85 56. A(C 16,C 12,H 18) 106.53 -0.000624 0.19 106.72 57. A(N 11,C 12,H 18) 106.66 -0.000587 0.02 106.68 58. A(C 16,C 12,H 17) 108.11 -0.000800 0.34 108.45 59. A(N 11,C 12,H 17) 107.58 -0.000817 0.18 107.76 60. A(N 11,C 12,C 16) 121.17 0.002440 -0.68 120.50 61. A(C 12,C 16,C 19) 115.01 -0.001543 0.49 115.50 62. A(C 19,C 16,C 23) 118.03 -0.000305 0.11 118.14 63. A(C 12,C 16,C 23) 126.85 0.001875 -0.63 126.23 64. A(C 20,C 19,H 25) 119.45 -0.000043 0.15 119.61 65. A(C 16,C 19,H 25) 119.17 -0.000160 -0.05 119.12 66. A(C 16,C 19,C 20) 121.38 0.000203 -0.10 121.28 67. A(C 21,C 20,H 26) 120.39 0.000241 0.00 120.39 68. A(C 19,C 20,H 26) 119.57 -0.000277 0.00 119.58 69. A(C 19,C 20,C 21) 120.04 0.000037 -0.00 120.04 70. A(C 22,C 21,H 27) 120.49 0.000116 -0.02 120.47 71. A(C 20,C 21,H 27) 120.38 0.000090 -0.08 120.30 72. A(C 20,C 21,C 22) 119.14 -0.000206 0.10 119.23 73. A(C 23,C 22,H 28) 119.04 -0.000407 0.06 119.10 74. A(C 21,C 22,H 28) 120.18 0.000052 0.01 120.19 75. A(C 21,C 22,C 23) 120.78 0.000355 -0.07 120.71 76. A(C 22,C 23,H 24) 118.48 0.000059 0.39 118.87 77. A(C 16,C 23,H 24) 120.88 0.000034 -0.37 120.50 78. A(C 16,C 23,C 22) 120.59 -0.000098 -0.02 120.58 79. D(C 10,C 2,C 0,C 8) 24.16 0.002865 -2.97 21.20 80. D(C 3,C 2,C 0,C 8) -157.16 0.001524 -1.81 -158.97 81. D(C 3,C 2,C 0,H 1) 56.58 0.007022 -6.02 50.56 82. D(C 10,C 2,C 0,H 1) -122.10 0.008363 -7.17 -129.27 83. D(N 5,C 3,C 2,C 10) -0.04 -0.000426 0.30 0.26 84. D(O 4,C 3,C 2,C 10) 179.78 -0.000475 0.35 180.13 85. D(N 5,C 3,C 2,C 0) -178.68 0.000958 -0.91 -179.59 86. D(O 4,C 3,C 2,C 0) 1.15 0.000909 -0.87 0.28 87. D(H 7,N 5,C 3,O 4) 0.42 0.000101 -0.09 0.33 88. D(H 6,N 5,C 3,O 4) 179.61 0.000182 -0.16 179.46 89. D(H 7,N 5,C 3,C 2) -179.76 0.000053 -0.05 -179.80 90. D(H 6,N 5,C 3,C 2) -0.56 0.000134 -0.11 -0.67 91. D(C 9,C 8,C 0,C 2) -21.40 -0.002810 2.80 -18.60 92. D(C 9,C 8,C 0,H 1) 124.41 -0.008276 7.55 131.96 93. D(H 14,C 8,C 0,H 1) -61.35 -0.008535 7.67 -53.68 94. D(H 14,C 8,C 0,C 2) 152.84 -0.003069 2.92 155.76 95. D(H 15,C 9,C 8,H 14) -1.37 0.000342 -0.41 -1.78 96. D(N 11,C 9,C 8,H 14) -174.83 0.001072 -1.00 -175.83 97. D(N 11,C 9,C 8,C 0) -0.37 0.000847 -0.87 -1.25 98. D(H 15,C 9,C 8,C 0) 173.08 0.000117 -0.28 172.81 99. D(H 13,C 10,C 2,C 3) -2.87 -0.000061 0.06 -2.81 100. D(H 13,C 10,C 2,C 0) 175.76 -0.001445 1.28 177.03 101. D(N 11,C 10,C 2,C 3) 175.75 0.000004 0.14 175.89 102. D(N 11,C 10,C 2,C 0) -5.62 -0.001380 1.35 -4.26 103. D(C 9,N 11,C 10,H 13) 161.36 -0.000930 0.95 162.31 104. D(C 9,N 11,C 10,C 2) -17.39 -0.001004 0.89 -16.50 105. D(C 12,N 11,C 9,H 15) 16.19 0.001623 -1.68 14.51 106. D(C 12,N 11,C 9,C 8) -169.96 0.000947 -1.03 -170.99 107. D(C 10,N 11,C 9,H 15) -153.41 0.001920 -1.81 -155.22 108. D(C 12,N 11,C 10,C 2) 171.96 -0.001209 0.88 172.84 109. D(C 10,N 11,C 9,C 8) 20.44 0.001243 -1.16 19.28 110. D(C 12,N 11,C 10,H 13) -9.29 -0.001136 0.94 -8.35 111. D(H 18,C 12,N 11,C 10) -50.13 -0.001790 1.76 -48.37 112. D(H 18,C 12,N 11,C 9) 140.19 -0.001576 1.63 141.82 113. D(H 17,C 12,N 11,C 10) 63.05 -0.002234 1.87 64.93 114. D(H 17,C 12,N 11,C 9) -106.63 -0.002019 1.74 -104.89 115. D(C 16,C 12,N 11,C 10) -172.00 -0.002181 2.00 -170.00 116. D(C 16,C 12,N 11,C 9) 18.31 -0.001966 1.87 20.18 117. D(C 23,C 16,C 12,H 18) -102.04 -0.002091 1.84 -100.20 118. D(C 23,C 16,C 12,H 17) 144.59 -0.001629 1.59 146.18 119. D(C 23,C 16,C 12,N 11) 19.89 -0.001686 1.53 21.42 120. D(C 19,C 16,C 12,H 18) 74.17 -0.001621 1.46 75.64 121. D(C 19,C 16,C 12,H 17) -39.19 -0.001159 1.21 -37.98 122. D(C 19,C 16,C 12,N 11) -163.89 -0.001216 1.15 -162.74 123. D(H 25,C 19,C 16,C 23) 178.61 -0.000307 0.28 178.89 124. D(H 25,C 19,C 16,C 12) 2.04 -0.000827 0.64 2.68 125. D(C 20,C 19,C 16,C 23) -1.54 -0.000400 0.35 -1.19 126. D(C 20,C 19,C 16,C 12) -178.11 -0.000920 0.71 -177.40 127. D(H 26,C 20,C 19,H 25) -0.11 -0.000008 -0.01 -0.12 128. D(H 26,C 20,C 19,C 16) -179.96 0.000086 -0.07 -180.03 129. D(C 21,C 20,C 19,H 25) 179.49 0.000037 -0.07 179.42 130. D(C 21,C 20,C 19,C 16) -0.37 0.000131 -0.13 -0.50 131. D(H 27,C 21,C 20,H 26) 0.65 0.000091 -0.09 0.56 132. D(H 27,C 21,C 20,C 19) -178.94 0.000047 -0.03 -178.97 133. D(C 22,C 21,C 20,H 26) -178.87 0.000177 -0.15 -179.02 134. D(C 22,C 21,C 20,C 19) 1.54 0.000134 -0.10 1.45 135. D(H 28,C 22,C 21,H 27) -0.74 0.000000 0.00 -0.74 136. D(H 28,C 22,C 21,C 20) 178.77 -0.000086 0.07 178.84 137. D(C 23,C 22,C 21,H 27) 179.69 -0.000033 0.03 179.72 138. D(C 23,C 22,C 21,C 20) -0.79 -0.000120 0.09 -0.70 139. D(H 24,C 23,C 16,C 12) 0.95 0.000988 -0.90 0.05 140. D(C 22,C 23,C 16,C 19) 2.28 0.000407 -0.34 1.94 141. D(C 22,C 23,C 16,C 12) 178.40 0.000852 -0.72 177.67 142. D(H 24,C 23,C 22,H 28) -3.22 -0.000330 0.28 -2.94 143. D(H 24,C 23,C 22,C 21) 176.35 -0.000295 0.26 176.61 144. D(C 16,C 23,C 22,H 28) 179.27 -0.000197 0.16 179.43 145. D(C 16,C 23,C 22,C 21) -1.15 -0.000162 0.13 -1.02 146. D(H 24,C 23,C 16,C 19) -175.16 0.000543 -0.51 -175.68 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.055275 0.088990 -0.343770 H 0.071345 -0.682357 -1.107390 C -0.930310 1.136830 -0.410644 C -2.351953 0.765933 -0.585708 O -2.680307 -0.418816 -0.666682 N -3.278264 1.740356 -0.657637 H -3.066938 2.719297 -0.589725 H -4.242059 1.475001 -0.773719 C 1.271212 0.485738 0.280737 C 1.604832 1.788766 0.421101 C -0.529045 2.433554 -0.314676 N 0.767060 2.776196 -0.070912 C 1.088783 4.195269 -0.152786 H -1.198063 3.281139 -0.401685 H 1.928472 -0.243628 0.745489 H 2.460902 2.124112 0.986088 C 2.518195 4.655747 -0.123660 H 0.542868 4.708397 0.646086 H 0.659446 4.560923 -1.090809 C 2.708357 6.006839 0.168416 C 3.970437 6.568848 0.173539 C 5.080701 5.785155 -0.105166 C 4.903755 4.450313 -0.415535 C 3.634149 3.889581 -0.435889 H 3.524307 2.856998 -0.736088 H 1.845802 6.624096 0.396561 H 4.086321 7.621793 0.403750 H 6.074212 6.217894 -0.085963 H 5.758718 3.828176 -0.654143 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.104455 0.168167 -0.649631 1 H 1.0000 0 1.008 0.134823 -1.289468 -2.092664 2 C 6.0000 0 12.011 -1.758032 2.148297 -0.776005 3 C 6.0000 0 12.011 -4.444548 1.447404 -1.106828 4 O 8.0000 0 15.999 -5.065045 -0.791448 -1.259846 5 N 7.0000 0 14.007 -6.195022 3.288797 -1.242755 6 H 1.0000 0 1.008 -5.795673 5.138727 -1.114418 7 H 1.0000 0 1.008 -8.016329 2.787348 -1.462117 8 C 6.0000 0 12.011 2.402243 0.917912 0.530516 9 C 6.0000 0 12.011 3.032693 3.380278 0.795766 10 C 6.0000 0 12.011 -0.999749 4.598750 -0.594651 11 N 7.0000 0 14.007 1.449534 5.246250 -0.134004 12 C 6.0000 0 12.011 2.057501 7.927910 -0.288723 13 H 1.0000 0 1.008 -2.264011 6.200453 -0.759074 14 H 1.0000 0 1.008 3.644284 -0.460391 1.408771 15 H 1.0000 0 1.008 4.650430 4.013990 1.863436 16 C 6.0000 0 12.011 4.758699 8.798088 -0.233684 17 H 1.0000 0 1.008 1.025871 8.897580 1.220926 18 H 1.0000 0 1.008 1.246173 8.618895 -2.061329 19 C 6.0000 0 12.011 5.118054 11.351281 0.318260 20 C 6.0000 0 12.011 7.503038 12.413324 0.327942 21 C 6.0000 0 12.011 9.601134 10.932359 -0.198734 22 C 6.0000 0 12.011 9.266755 8.409872 -0.785248 23 C 6.0000 0 12.011 6.867546 7.350242 -0.823711 24 H 1.0000 0 1.008 6.659974 5.398944 -1.391005 25 H 1.0000 0 1.008 3.488060 12.517727 0.749391 26 H 1.0000 0 1.008 7.722028 14.403102 0.762976 27 H 1.0000 0 1.008 11.478596 11.750117 -0.162447 28 H 1.0000 0 1.008 10.882400 7.234203 -1.236151 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.085518402573 0.00000000 0.00000000 C 1 2 0 1.440075801399 119.63693494 0.00000000 C 3 1 2 1.479621609911 118.72984185 50.49792321 O 4 3 1 1.232072492067 120.32335756 0.28651788 N 4 3 1 1.346375366833 119.07445634 180.41785005 H 6 4 3 1.003790983223 123.87360339 359.32561559 H 6 4 3 1.006373744746 118.30892063 180.19802926 C 1 2 3 1.423348610500 119.60856143 211.17668309 C 9 1 2 1.352363057669 121.65875260 131.94957690 C 3 1 2 1.360778483323 119.22805206 230.65225802 N 11 3 1 1.362612553846 122.18986527 355.69341804 C 12 11 3 1.457386877891 116.40907517 172.84360735 H 11 3 1 1.083307946242 123.90391692 177.02071529 H 9 1 2 1.086259851203 121.16177788 306.33062916 H 10 9 1 1.079130192743 123.33007292 172.84254817 C 13 12 11 1.502034530690 120.49747161 189.98732034 H 13 12 11 1.095225917139 107.76926358 64.91823158 H 13 12 11 1.094494882701 106.66973224 311.63305219 C 17 13 12 1.395320483933 115.50613212 197.26397165 C 20 17 13 1.381565880916 121.27674625 182.61749115 C 21 20 17 1.387277525466 120.03671229 359.50102158 C 22 21 20 1.381825879497 119.23207563 1.44720653 C 23 22 21 1.388068795136 120.70697568 359.30045387 H 24 23 22 1.080930882046 118.87596813 176.62359120 H 20 17 13 1.084923208420 119.11552341 2.69433076 H 21 20 17 1.084029299716 119.57552809 179.96509656 H 22 21 20 1.083833631178 120.29894746 181.03061148 H 23 22 21 1.083951040955 120.19072674 178.84716226 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.051332494194 0.00000000 0.00000000 C 1 2 0 2.721348876732 119.63693494 0.00000000 C 3 1 2 2.796079624564 118.72984185 50.49792321 O 4 3 1 2.328279587145 120.32335756 0.28651788 N 4 3 1 2.544280716772 119.07445634 180.41785005 H 6 4 3 1.896890053991 123.87360339 359.32561559 H 6 4 3 1.901770765939 118.30892063 180.19802926 C 1 2 3 2.689739066942 119.60856143 211.17668309 C 9 1 2 2.555595812627 121.65875260 131.94957690 C 3 1 2 2.571498662413 119.22805206 230.65225802 N 11 3 1 2.574964553412 122.18986527 355.69341804 C 12 11 3 2.754062070384 116.40907517 172.84360735 H 11 3 1 2.047155337098 123.90391692 177.02071529 H 9 1 2 2.052733629048 121.16177788 306.33062916 H 10 9 1 2.039260527130 123.33007292 172.84254817 C 13 12 11 2.838433906697 120.49747161 189.98732034 H 13 12 11 2.069677038166 107.76926358 64.91823158 H 13 12 11 2.068295583283 106.66973224 311.63305219 C 17 13 12 2.636773583684 115.50613212 197.26397165 C 20 17 13 2.610781150900 121.27674625 182.61749115 C 21 20 17 2.621574594874 120.03671229 359.50102158 C 22 21 20 2.611272477014 119.23207563 1.44720653 C 23 22 21 2.623069877850 120.70697568 359.30045387 H 24 23 22 2.042663336765 118.87596813 176.62359120 H 20 17 13 2.050207740248 119.11552341 2.69433076 H 21 20 17 2.048518497610 119.57552809 179.96509656 H 22 21 20 2.048148737659 120.29894746 181.03061148 H 23 22 21 2.048370609984 120.19072674 178.84716226 ************************************************************ * 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 ... 7.743e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.047 sec Total time needed ... 0.106 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33518 ( 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 ... 33518 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 118.65 (52.04%) Average number of basis functions per batch ... 300.10 (52.28%) Average number of large shells per batch ... 84.46 (71.19%) Average number of large basis fcns per batch ... 218.46 (72.80%) Maximum spatial batch extension ... 16.96, 16.38, 16.74 au Average spatial batch extension ... 0.37, 0.36, 0.43 au Time for grid setup = 0.178 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12307 ( 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 ... 12307 Total number of batches ... 207 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 124.30 (54.52%) Average number of basis functions per batch ... 314.67 (54.82%) Average number of large shells per batch ... 89.56 (72.05%) Average number of large basis fcns per batch ... 232.37 (73.85%) Maximum spatial batch extension ... 17.18, 14.22, 15.28 au Average spatial batch extension ... 0.51, 0.49, 0.74 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15526 ( 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 ... 15526 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 123.30 (54.08%) Average number of basis functions per batch ... 311.67 (54.30%) Average number of large shells per batch ... 87.79 (71.20%) Average number of large basis fcns per batch ... 227.48 (72.99%) Maximum spatial batch extension ... 15.47, 15.80, 16.20 au Average spatial batch extension ... 0.45, 0.46, 0.63 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29189 ( 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 ... 29189 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 118.72 (52.07%) Average number of basis functions per batch ... 300.78 (52.40%) Average number of large shells per batch ... 84.07 (70.81%) Average number of large basis fcns per batch ... 217.13 (72.19%) Maximum spatial batch extension ... 16.28, 15.60, 15.77 au Average spatial batch extension ... 0.37, 0.37, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.594 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 883 GEPOL Volume ... 1735.4854 GEPOL Surface-area ... 907.3826 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6933483541 0.000000000000 0.00301538 0.00003895 0.0059049 0.009904943 1 -686.6947183019 -0.001369947786 0.00716417 0.00005111 0.0053434 0.008944034 2 -686.6969762845 -0.002257982547 0.01001569 0.00007930 0.0043069 0.007169545 3 -686.6995816291 -0.002605344681 0.01683891 0.00011984 0.0026084 0.004305293 *** 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 -686.70106510 -0.0014834681 0.000215 0.000215 0.001152 0.000008 *** Restarting incremental Fock matrix formation *** 5 -686.70106741 -0.0000023122 0.000083 0.000392 0.001776 0.000012 6 -686.70106603 0.0000013843 0.000227 0.000350 0.000768 0.000005 7 -686.70106806 -0.0000020383 0.000022 0.000097 0.000249 0.000002 8 -686.70106805 0.0000000113 0.000035 0.000064 0.000066 0.000001 9 -686.70106811 -0.0000000566 0.000006 0.000036 0.000093 0.000001 10 -686.70106812 -0.0000000100 0.000005 0.000020 0.000019 0.000000 11 -686.70106812 0.0000000018 0.000003 0.000015 0.000030 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127656 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127656 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 109.71 (48.12%) Average number of basis functions per batch ... 276.36 (48.15%) Average number of large shells per batch ... 76.60 (69.82%) Average number of large basis fcns per batch ... 195.81 (70.85%) Maximum spatial batch extension ... 14.56, 13.98, 19.84 au Average spatial batch extension ... 0.24, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000501148 Integrated number of electrons ... 113.000048753 Previous integrated no of electrons ... 113.006097058 Old exchange energy = -10.862688883 Eh New exchange energy = -10.862673473 Eh Exchange energy change after final integration = 0.000015410 Eh Total energy after final integration = -686.700551547 Eh Final COS-X integration done in = 13.303 sec Total Energy : -686.70055155 Eh -18686.07199 eV Last Energy change ... 1.1678e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759484 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009484 Total SCF time: 0 days 0 hours 1 min 51 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.700551547455 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.008996387 -0.013174966 0.005409687 2 H : 0.007221883 0.009928005 -0.010351519 3 C : 0.001654689 -0.000073635 0.005200219 4 C : 0.000088955 -0.000194854 0.003109165 5 O : -0.000114137 0.000429853 0.000083603 6 N : -0.000132551 -0.000221876 -0.000299759 7 H : -0.000109557 0.000127300 -0.000145706 8 H : -0.000058758 0.000137937 0.000075403 9 C : 0.001467229 0.001991806 -0.002148745 10 C : 0.003563185 -0.002263953 -0.007908374 11 C : -0.001803708 0.000820753 -0.001833397 12 N : -0.000252237 -0.000298716 0.002265105 13 C : 0.001032036 0.000203764 -0.000834824 14 H : 0.000537863 0.000615947 0.000285873 15 H : -0.002944279 0.001102080 0.006277452 16 H : -0.000802789 0.000603346 0.000945252 17 C : -0.000459182 -0.000243267 -0.001334295 18 H : -0.001295410 -0.001055144 -0.000308971 19 H : 0.001042608 0.000899818 -0.000200963 20 C : -0.000020817 0.001725808 -0.001640108 21 C : -0.000134892 -0.000008323 0.000487679 22 C : 0.000415388 -0.001016011 -0.000464749 23 C : 0.000200911 0.001423784 0.000465603 24 C : 0.001155999 -0.001603767 0.003141725 25 H : -0.000618960 0.000465957 -0.000788269 26 H : -0.000165848 -0.000098651 -0.000541190 27 H : -0.000302988 0.000064554 -0.000088469 28 H : -0.000040038 0.000048168 0.000101635 29 H : -0.000134525 -0.000263278 0.000099746 Difference to translation invariance: : -0.0000063179 0.0000724401 -0.0009411912 Norm of the cartesian gradient ... 0.0277679859 RMS gradient ... 0.0029770406 MAX gradient ... 0.0131749664 ------- TIMINGS ------- Total SCF gradient time ... 24.471 sec One electron gradient .... 0.307 sec ( 1.3%) Prescreening matrices .... 0.243 sec ( 1.0%) RI-J Coulomb gradient .... 2.105 sec ( 8.6%) COSX gradient .... 13.425 sec ( 54.9%) XC gradient .... 5.474 sec ( 22.4%) CPCM gradient .... 1.968 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.941 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.700551547 Eh Current gradient norm .... 0.027767986 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 .... 0.746716679 Lowest eigenvalues of augmented Hessian: -0.015798354 0.008913763 0.011362748 0.015182804 0.016056913 Length of the computed step .... 0.890755838 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.015798 iter: 1 x= -0.024552 g= 80.362914 f(x)= 0.703446 iter: 2 x= -0.035467 g= 26.687320 f(x)= 0.291310 iter: 3 x= -0.046341 g= 10.097274 f(x)= 0.109796 iter: 4 x= -0.053118 g= 4.868770 f(x)= 0.032995 iter: 5 x= -0.054807 g= 3.335163 f(x)= 0.005633 iter: 6 x= -0.054886 g= 3.056448 f(x)= 0.000240 iter: 7 x= -0.054886 g= 3.044262 f(x)= 0.000000 iter: 8 x= -0.054886 g= 3.044238 f(x)= 0.000000 iter: 9 x= -0.054886 g= 3.044238 f(x)= 0.000000 The output lambda is .... -0.054886 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0845200170 RMS(Int)= 0.5195734848 Iter 1: RMS(Cart)= 0.0025464116 RMS(Int)= 0.0014115654 Iter 2: RMS(Cart)= 0.0001960918 RMS(Int)= 0.0001422669 Iter 3: RMS(Cart)= 0.0000181241 RMS(Int)= 0.0000148613 Iter 4: RMS(Cart)= 0.0000020891 RMS(Int)= 0.0000018883 Iter 5: RMS(Cart)= 0.0000002198 RMS(Int)= 0.0000001920 Iter 6: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000249 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0057870556 0.0000050000 NO RMS gradient 0.0015191331 0.0001000000 NO MAX gradient 0.0078764950 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1255461428 0.0040000000 NO ........................................................ Max(Bonds) 0.0071 Max(Angles) 1.00 Max(Dihed) 7.19 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(H 1,C 0) 1.0855 0.000300 -0.0017 1.0838 2. B(C 2,C 0) 1.4401 -0.000032 -0.0042 1.4359 3. B(C 3,C 2) 1.4796 -0.000102 0.0015 1.4811 4. B(O 4,C 3) 1.2321 -0.000393 -0.0002 1.2318 5. B(N 5,C 3) 1.3464 0.000269 -0.0003 1.3460 6. B(H 6,N 5) 1.0038 0.000098 0.0000 1.0038 7. B(H 7,N 5) 1.0064 0.000008 0.0002 1.0066 8. B(C 8,C 0) 1.4233 0.001628 -0.0071 1.4163 9. B(C 9,C 8) 1.3524 -0.000832 0.0015 1.3539 10. B(C 10,C 2) 1.3608 0.000586 0.0002 1.3610 11. B(N 11,C 10) 1.3626 0.000365 0.0007 1.3633 12. B(N 11,C 9) 1.3853 -0.000574 0.0029 1.3882 13. B(C 12,N 11) 1.4574 0.000689 -0.0012 1.4562 14. B(H 13,C 10) 1.0833 0.000125 -0.0004 1.0829 15. B(H 14,C 8) 1.0863 0.000181 -0.0003 1.0859 16. B(H 15,C 9) 1.0791 0.000064 -0.0003 1.0789 17. B(C 16,C 12) 1.5020 0.000070 -0.0005 1.5016 18. B(H 17,C 12) 1.0952 -0.000057 0.0005 1.0957 19. B(H 18,C 12) 1.0945 0.000039 0.0001 1.0946 20. B(C 19,C 16) 1.3953 0.000784 -0.0011 1.3943 21. B(C 20,C 19) 1.3816 -0.000187 0.0007 1.3823 22. B(C 21,C 20) 1.3873 0.000573 -0.0008 1.3865 23. B(C 22,C 21) 1.3818 -0.000590 0.0008 1.3826 24. B(C 23,C 22) 1.3881 0.000306 -0.0008 1.3873 25. B(C 23,C 16) 1.3892 0.000181 0.0005 1.3897 26. B(H 24,C 23) 1.0809 -0.000163 0.0003 1.0812 27. B(H 25,C 19) 1.0849 -0.000042 0.0000 1.0849 28. B(H 26,C 20) 1.0840 0.000009 -0.0001 1.0839 29. B(H 27,C 21) 1.0838 -0.000014 0.0001 1.0839 30. B(H 28,C 22) 1.0840 0.000027 -0.0000 1.0839 31. A(H 1,C 0,C 2) 119.64 0.000715 0.82 120.46 32. A(C 2,C 0,C 8) 113.72 -0.001763 1.00 114.72 33. A(H 1,C 0,C 8) 119.61 -0.001409 0.58 120.19 34. A(C 0,C 2,C 10) 119.23 0.000375 0.05 119.28 35. A(C 0,C 2,C 3) 118.73 0.000398 -0.02 118.71 36. A(C 3,C 2,C 10) 122.04 -0.000775 -0.04 122.01 37. A(C 2,C 3,O 4) 120.32 0.000175 -0.05 120.27 38. A(O 4,C 3,N 5) 120.60 -0.000341 0.03 120.63 39. A(C 2,C 3,N 5) 119.07 0.000166 0.03 119.10 40. A(C 3,N 5,H 7) 118.31 0.000104 -0.05 118.25 41. A(C 3,N 5,H 6) 123.87 0.000088 0.06 123.94 42. A(H 6,N 5,H 7) 117.81 -0.000192 -0.01 117.80 43. A(C 0,C 8,H 14) 121.16 0.000336 -0.12 121.05 44. A(C 9,C 8,H 14) 116.95 -0.000978 0.04 117.00 45. A(C 0,C 8,C 9) 121.66 0.000618 0.09 121.75 46. A(C 8,C 9,N 11) 120.05 0.000167 -0.14 119.91 47. A(N 11,C 9,H 15) 116.37 -0.000839 -0.01 116.36 48. A(C 8,C 9,H 15) 123.33 0.000619 0.21 123.54 49. A(C 2,C 10,N 11) 122.19 -0.000092 0.01 122.20 50. A(N 11,C 10,H 13) 113.89 -0.000841 0.09 113.98 51. A(C 2,C 10,H 13) 123.90 0.000933 -0.09 123.82 52. A(C 10,N 11,C 12) 116.41 -0.000938 0.31 116.72 53. A(C 9,N 11,C 12) 125.49 0.001478 -0.66 124.83 54. A(C 9,N 11,C 10) 117.36 -0.000515 0.31 117.67 55. A(H 17,C 12,H 18) 105.85 -0.000007 0.00 105.85 56. A(C 16,C 12,H 18) 106.71 0.000148 0.07 106.78 57. A(N 11,C 12,H 18) 106.67 -0.000425 0.12 106.79 58. A(C 16,C 12,H 17) 108.46 -0.000229 0.23 108.69 59. A(N 11,C 12,H 17) 107.77 -0.000162 0.14 107.91 60. A(N 11,C 12,C 16) 120.50 0.000614 -0.52 119.98 61. A(C 12,C 16,C 19) 115.51 -0.000718 0.45 115.96 62. A(C 19,C 16,C 23) 118.14 -0.000072 0.07 118.21 63. A(C 12,C 16,C 23) 126.23 0.000817 -0.54 125.69 64. A(C 20,C 19,H 25) 119.61 0.000277 0.05 119.66 65. A(C 16,C 19,H 25) 119.12 -0.000210 0.01 119.13 66. A(C 16,C 19,C 20) 121.28 -0.000067 -0.06 121.21 67. A(C 21,C 20,H 26) 120.39 0.000286 -0.05 120.34 68. A(C 19,C 20,H 26) 119.58 -0.000300 0.05 119.63 69. A(C 19,C 20,C 21) 120.04 0.000014 -0.00 120.03 70. A(C 22,C 21,H 27) 120.47 0.000080 -0.03 120.44 71. A(C 20,C 21,H 27) 120.30 -0.000070 -0.04 120.26 72. A(C 20,C 21,C 22) 119.23 -0.000011 0.07 119.30 73. A(C 23,C 22,H 28) 119.10 -0.000429 0.11 119.21 74. A(C 21,C 22,H 28) 120.19 0.000145 -0.03 120.16 75. A(C 21,C 22,C 23) 120.71 0.000284 -0.08 120.62 76. A(C 22,C 23,H 24) 118.88 0.000653 0.14 119.01 77. A(C 16,C 23,H 24) 120.51 -0.000502 -0.14 120.36 78. A(C 16,C 23,C 22) 120.57 -0.000155 0.01 120.59 79. D(C 10,C 2,C 0,C 8) 21.21 0.002691 -2.88 18.32 80. D(C 3,C 2,C 0,C 8) -158.95 0.001604 -1.91 -160.86 81. D(C 3,C 2,C 0,H 1) 50.50 0.006789 -6.17 44.33 82. D(C 10,C 2,C 0,H 1) -129.35 0.007876 -7.14 -136.49 83. D(N 5,C 3,C 2,C 10) 0.26 -0.000320 0.27 0.53 84. D(O 4,C 3,C 2,C 10) -179.87 -0.000331 0.25 -179.62 85. D(N 5,C 3,C 2,C 0) -179.58 0.000798 -0.70 -180.28 86. D(O 4,C 3,C 2,C 0) 0.29 0.000787 -0.72 -0.44 87. D(H 7,N 5,C 3,O 4) 0.33 0.000103 -0.09 0.24 88. D(H 6,N 5,C 3,O 4) 179.46 0.000087 -0.06 179.40 89. D(H 7,N 5,C 3,C 2) -179.80 0.000092 -0.11 -179.91 90. D(H 6,N 5,C 3,C 2) -0.67 0.000077 -0.08 -0.75 91. D(C 9,C 8,C 0,C 2) -18.61 -0.002701 2.72 -15.90 92. D(C 9,C 8,C 0,H 1) 131.95 -0.007203 6.96 138.91 93. D(H 14,C 8,C 0,H 1) -53.67 -0.007556 7.19 -46.48 94. D(H 14,C 8,C 0,C 2) 155.77 -0.003054 2.95 158.72 95. D(H 15,C 9,C 8,H 14) -1.76 0.000542 -0.56 -2.33 96. D(N 11,C 9,C 8,H 14) -175.84 0.001225 -1.12 -176.95 97. D(N 11,C 9,C 8,C 0) -1.23 0.000953 -0.90 -2.13 98. D(H 15,C 9,C 8,C 0) 172.84 0.000269 -0.34 172.50 99. D(H 13,C 10,C 2,C 3) -2.82 -0.000172 0.23 -2.59 100. D(H 13,C 10,C 2,C 0) 177.02 -0.001295 1.21 178.23 101. D(N 11,C 10,C 2,C 3) 175.85 -0.000167 0.36 176.22 102. D(N 11,C 10,C 2,C 0) -4.31 -0.001290 1.34 -2.96 103. D(C 9,N 11,C 10,H 13) 162.30 -0.000851 0.93 163.23 104. D(C 9,N 11,C 10,C 2) -16.50 -0.000877 0.80 -15.69 105. D(C 12,N 11,C 9,H 15) 14.53 0.001618 -1.71 12.82 106. D(C 12,N 11,C 9,C 8) -171.00 0.001060 -1.18 -172.17 107. D(C 10,N 11,C 9,H 15) -155.18 0.001564 -1.57 -156.75 108. D(C 12,N 11,C 10,C 2) 172.84 -0.001175 1.06 173.90 109. D(C 10,N 11,C 9,C 8) 19.29 0.001007 -1.04 18.25 110. D(C 12,N 11,C 10,H 13) -8.36 -0.001149 1.18 -7.18 111. D(H 18,C 12,N 11,C 10) -48.37 -0.001946 2.07 -46.30 112. D(H 18,C 12,N 11,C 9) 141.83 -0.002035 2.22 144.05 113. D(H 17,C 12,N 11,C 10) 64.92 -0.002232 2.19 67.11 114. D(H 17,C 12,N 11,C 9) -104.88 -0.002321 2.35 -102.54 115. D(C 16,C 12,N 11,C 10) -170.01 -0.002214 2.22 -167.79 116. D(C 16,C 12,N 11,C 9) 20.18 -0.002303 2.38 22.56 117. D(C 23,C 16,C 12,H 18) -100.20 -0.002032 2.23 -97.97 118. D(C 23,C 16,C 12,H 17) 146.17 -0.001989 2.08 148.25 119. D(C 23,C 16,C 12,N 11) 21.43 -0.002042 2.09 23.52 120. D(C 19,C 16,C 12,H 18) 75.64 -0.001584 1.80 77.44 121. D(C 19,C 16,C 12,H 17) -37.99 -0.001541 1.65 -36.34 122. D(C 19,C 16,C 12,N 11) -162.74 -0.001594 1.67 -161.07 123. D(H 25,C 19,C 16,C 23) 178.89 -0.000197 0.18 179.06 124. D(H 25,C 19,C 16,C 12) 2.69 -0.000649 0.59 3.28 125. D(C 20,C 19,C 16,C 23) -1.19 -0.000197 0.16 -1.03 126. D(C 20,C 19,C 16,C 12) -177.38 -0.000649 0.57 -176.81 127. D(H 26,C 20,C 19,H 25) -0.11 0.000005 -0.00 -0.12 128. D(H 26,C 20,C 19,C 16) 179.97 0.000005 0.01 179.98 129. D(C 21,C 20,C 19,H 25) 179.42 0.000053 -0.05 179.38 130. D(C 21,C 20,C 19,C 16) -0.50 0.000054 -0.03 -0.53 131. D(H 27,C 21,C 20,H 26) 0.56 0.000095 -0.09 0.47 132. D(H 27,C 21,C 20,C 19) -178.97 0.000049 -0.05 -179.02 133. D(C 22,C 21,C 20,H 26) -179.02 0.000123 -0.11 -179.13 134. D(C 22,C 21,C 20,C 19) 1.45 0.000076 -0.07 1.38 135. D(H 28,C 22,C 21,H 27) -0.74 -0.000011 0.01 -0.73 136. D(H 28,C 22,C 21,C 20) 178.85 -0.000039 0.03 178.87 137. D(C 23,C 22,C 21,H 27) 179.72 -0.000028 0.02 179.74 138. D(C 23,C 22,C 21,C 20) -0.70 -0.000057 0.04 -0.66 139. D(H 24,C 23,C 16,C 12) 0.07 0.000772 -0.74 -0.67 140. D(C 22,C 23,C 16,C 19) 1.94 0.000213 -0.18 1.75 141. D(C 22,C 23,C 16,C 12) 177.68 0.000649 -0.60 177.07 142. D(H 24,C 23,C 22,H 28) -2.93 -0.000260 0.23 -2.70 143. D(H 24,C 23,C 22,C 21) 176.62 -0.000240 0.21 176.84 144. D(C 16,C 23,C 22,H 28) 179.43 -0.000112 0.10 179.53 145. D(C 16,C 23,C 22,C 21) -1.02 -0.000092 0.09 -0.93 146. D(H 24,C 23,C 16,C 19) -175.67 0.000336 -0.32 -175.99 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.063987 0.101331 -0.278904 H 0.053833 -0.748497 -0.951445 C -0.919462 1.139544 -0.409376 C -2.334689 0.756768 -0.619666 O -2.653014 -0.431237 -0.688313 N -3.263794 1.723606 -0.737292 H -3.061442 2.705189 -0.680643 H -4.221877 1.449133 -0.878559 C 1.276399 0.510496 0.328334 C 1.603045 1.818034 0.457183 C -0.529584 2.440477 -0.320623 N 0.758855 2.795431 -0.051656 C 1.075093 4.215236 -0.118932 H -1.202886 3.280734 -0.435708 H 1.944090 -0.211923 0.788256 H 2.457992 2.166663 1.015273 C 2.507294 4.666245 -0.109507 H 0.543468 4.717777 0.696773 H 0.630336 4.594814 -1.044251 C 2.724762 6.000217 0.232811 C 3.994049 6.547279 0.212497 C 5.081651 5.764061 -0.142391 C 4.876971 4.444623 -0.501289 C 3.600902 3.900375 -0.495124 H 3.463784 2.881398 -0.829730 H 1.879362 6.616004 0.521264 H 4.133632 7.587558 0.483155 H 6.080490 6.184974 -0.144210 H 5.714964 3.824829 -0.798749 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.120917 0.191489 -0.527051 1 H 1.0000 0 1.008 0.101730 -1.414455 -1.797971 2 C 6.0000 0 12.011 -1.737532 2.153427 -0.773608 3 C 6.0000 0 12.011 -4.411922 1.430085 -1.170999 4 O 8.0000 0 15.999 -5.013470 -0.814920 -1.300722 5 N 7.0000 0 14.007 -6.167676 3.257144 -1.393280 6 H 1.0000 0 1.008 -5.785287 5.112067 -1.286229 7 H 1.0000 0 1.008 -7.978191 2.738465 -1.660235 8 C 6.0000 0 12.011 2.412045 0.964697 0.620462 9 C 6.0000 0 12.011 3.029317 3.435587 0.863951 10 C 6.0000 0 12.011 -1.000769 4.611833 -0.605890 11 N 7.0000 0 14.007 1.434028 5.282600 -0.097616 12 C 6.0000 0 12.011 2.031631 7.965642 -0.224749 13 H 1.0000 0 1.008 -2.273125 6.199688 -0.823369 14 H 1.0000 0 1.008 3.673798 -0.400476 1.489589 15 H 1.0000 0 1.008 4.644933 4.094401 1.918587 16 C 6.0000 0 12.011 4.738098 8.817925 -0.206939 17 H 1.0000 0 1.008 1.027005 8.915307 1.316710 18 H 1.0000 0 1.008 1.191162 8.682941 -1.973349 19 C 6.0000 0 12.011 5.149053 11.338766 0.439949 20 C 6.0000 0 12.011 7.547659 12.372564 0.401561 21 C 6.0000 0 12.011 9.602929 10.892496 -0.269080 22 C 6.0000 0 12.011 9.216139 8.399120 -0.947299 23 C 6.0000 0 12.011 6.804718 7.370641 -0.935648 24 H 1.0000 0 1.008 6.545603 5.445053 -1.567962 25 H 1.0000 0 1.008 3.551479 12.502436 0.985046 26 H 1.0000 0 1.008 7.811433 14.338406 0.913030 27 H 1.0000 0 1.008 11.490461 11.687906 -0.272518 28 H 1.0000 0 1.008 10.799717 7.227879 -1.509416 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.083800910321 0.00000000 0.00000000 C 1 2 0 1.435994701144 120.27259114 0.00000000 C 3 1 2 1.481082471566 118.71489392 44.31886600 O 4 3 1 1.231827822227 120.27085406 359.56750918 N 4 3 1 1.346048947348 119.09948141 179.72015646 H 6 4 3 1.003822659167 123.93782530 359.24862975 H 6 4 3 1.006585922706 118.25469327 180.08654433 C 1 2 3 1.416367940909 120.03844819 206.57015096 C 9 1 2 1.353867471665 121.75757625 138.95352322 C 3 1 2 1.360995396541 119.27310157 223.53247269 N 11 3 1 1.363235300690 122.17452640 357.00894221 C 12 11 3 1.456151706541 116.74495154 173.88271250 H 11 3 1 1.082871679280 123.82517001 178.20279794 H 9 1 2 1.085922233466 121.04557937 313.57242021 H 10 9 1 1.078860591247 123.53962515 172.51158656 C 13 12 11 1.501564731594 119.98104453 192.20633034 H 13 12 11 1.095694598332 107.90475914 67.10327394 H 13 12 11 1.094579613681 106.79434022 313.69094770 C 17 13 12 1.394257841020 115.95607078 198.93046908 C 20 17 13 1.382310008469 121.21563140 183.19167087 C 21 20 17 1.386453642154 120.03332430 359.47169941 C 22 21 20 1.382613005473 119.30185590 1.37857616 C 23 22 21 1.387297630704 120.62375180 359.34008952 H 24 23 22 1.081238690526 119.01181611 176.83971728 H 20 17 13 1.084942912695 119.12879024 3.28639499 H 21 20 17 1.083936884457 119.62987164 179.97790309 H 22 21 20 1.083904882781 120.26123508 180.98187589 H 23 22 21 1.083909469122 120.16360795 178.87493321 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.048086904200 0.00000000 0.00000000 C 1 2 0 2.713636714924 120.27259114 0.00000000 C 3 1 2 2.798840253011 118.71489392 44.31886600 O 4 3 1 2.327817228154 120.27085406 359.56750918 N 4 3 1 2.543663873340 119.09948141 179.72015646 H 6 4 3 1.896949912849 123.93782530 359.24862975 H 6 4 3 1.902171724175 118.25469327 180.08654433 C 1 2 3 2.676547513184 120.03844819 206.57015096 C 9 1 2 2.558438743071 121.75757625 138.95352322 C 3 1 2 2.571908568990 119.27310157 223.53247269 N 11 3 1 2.576141374398 122.17452640 357.00894221 C 12 11 3 2.751727934804 116.74495154 173.88271250 H 11 3 1 2.046330912019 123.82517001 178.20279794 H 9 1 2 2.052095623987 121.04557937 313.57242021 H 10 9 1 2.038751054136 123.53962515 172.51158656 C 13 12 11 2.837546115067 119.98104453 192.20633034 H 13 12 11 2.070562717265 107.90475914 67.10327394 H 13 12 11 2.068455701629 106.79434022 313.69094770 C 17 13 12 2.634765479601 115.95607078 198.93046908 C 20 17 13 2.612187348184 121.21563140 183.19167087 C 21 20 17 2.620017681049 120.03332430 359.47169941 C 22 21 20 2.612759929541 119.30185590 1.37857616 C 23 22 21 2.621612588268 120.62375180 359.34008952 H 24 23 22 2.043245010494 119.01181611 176.83971728 H 20 17 13 2.050244975932 119.12879024 3.28639499 H 21 20 17 2.048343858080 119.62987164 179.97790309 H 22 21 20 2.048283383676 120.26123508 180.98187589 H 23 22 21 2.048292050605 120.16360795 178.87493321 ************************************************************ * 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 ... 7.706e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.111 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33508 ( 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 ... 33508 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 118.70 (52.06%) Average number of basis functions per batch ... 300.43 (52.34%) Average number of large shells per batch ... 84.19 (70.93%) Average number of large basis fcns per batch ... 217.49 (72.39%) Maximum spatial batch extension ... 16.95, 14.81, 14.96 au Average spatial batch extension ... 0.36, 0.37, 0.42 au Time for grid setup = 0.176 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12316 ( 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 ... 12316 Total number of batches ... 208 Average number of points per batch ... 59 Average number of grid points per atom ... 425 Average number of shells per batch ... 125.56 (55.07%) Average number of basis functions per batch ... 318.81 (55.54%) Average number of large shells per batch ... 90.30 (71.92%) Average number of large basis fcns per batch ... 235.19 (73.77%) Maximum spatial batch extension ... 13.75, 14.49, 15.56 au Average spatial batch extension ... 0.48, 0.46, 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15546 ( 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 ... 15546 Total number of batches ... 256 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 123.36 (54.11%) Average number of basis functions per batch ... 311.97 (54.35%) Average number of large shells per batch ... 87.94 (71.28%) Average number of large basis fcns per batch ... 227.21 (72.83%) Maximum spatial batch extension ... 15.39, 15.68, 16.23 au Average spatial batch extension ... 0.47, 0.45, 0.75 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29193 ( 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 ... 29193 Total number of batches ... 469 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.47 (52.40%) Average number of basis functions per batch ... 302.57 (52.71%) Average number of large shells per batch ... 84.85 (71.02%) Average number of large basis fcns per batch ... 219.98 (72.71%) Maximum spatial batch extension ... 16.27, 13.97, 13.88 au Average spatial batch extension ... 0.38, 0.39, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.593 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 888 GEPOL Volume ... 1735.3680 GEPOL Surface-area ... 906.8076 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.6964900691 0.000000000000 0.00374329 0.00004540 0.0072437 0.011065160 1 -686.6982446343 -0.001754565116 0.00667264 0.00005075 0.0065535 0.009991274 2 -686.7011270626 -0.002882428380 0.00846786 0.00007830 0.0052831 0.008010011 3 -686.7044517984 -0.003324735747 0.01311276 0.00011824 0.0032101 0.004811104 *** 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 -686.70634232 -0.0018905241 0.000182 0.000182 0.000809 0.000008 *** Restarting incremental Fock matrix formation *** 5 -686.70634467 -0.0000023441 0.000078 0.000507 0.001702 0.000013 6 -686.70634378 0.0000008854 0.000150 0.000312 0.000449 0.000003 7 -686.70634525 -0.0000014696 0.000028 0.000155 0.000288 0.000003 8 -686.70634523 0.0000000242 0.000037 0.000104 0.000053 0.000001 9 -686.70634529 -0.0000000642 0.000006 0.000045 0.000139 0.000001 10 -686.70634530 -0.0000000053 0.000005 0.000020 0.000028 0.000000 11 -686.70634530 -0.0000000040 0.000003 0.000022 0.000047 0.000000 12 -686.70634528 0.0000000188 0.000003 0.000006 0.000026 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127660 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127660 Total number of batches ... 2011 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 109.81 (48.16%) Average number of basis functions per batch ... 276.43 (48.16%) Average number of large shells per batch ... 76.97 (70.09%) Average number of large basis fcns per batch ... 197.06 (71.29%) Maximum spatial batch extension ... 13.54, 15.73, 19.52 au Average spatial batch extension ... 0.24, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000407439 Integrated number of electrons ... 112.999922105 Previous integrated no of electrons ... 113.003275219 Old exchange energy = -10.863136706 Eh New exchange energy = -10.863127800 Eh Exchange energy change after final integration = 0.000008906 Eh Total energy after final integration = -686.705928961 Eh Final COS-X integration done in = 13.544 sec Total Energy : -686.70592896 Eh -18686.21832 eV Last Energy change ... -2.4081e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759781 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009781 Total SCF time: 0 days 0 hours 1 min 57 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.705928961136 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.008862315 -0.010062778 0.006476707 2 H : 0.007039375 0.007721161 -0.010394847 3 C : 0.002472201 -0.000042147 0.003950618 4 C : -0.000726626 -0.000303460 0.002997893 5 O : 0.000096259 0.000643316 0.000099324 6 N : 0.000249276 -0.000231471 -0.000479402 7 H : -0.000121564 0.000100693 -0.000110811 8 H : -0.000251927 0.000024371 0.000015516 9 C : 0.001287012 0.001949955 -0.002594405 10 C : 0.003885089 -0.003099388 -0.007103133 11 C : -0.002071345 0.000711149 -0.001509374 12 N : -0.001051172 0.000202248 0.002430815 13 C : 0.001588862 -0.000116135 -0.001202436 14 H : 0.000345722 0.000500278 0.000336886 15 H : -0.002564740 0.001100327 0.005779162 16 H : -0.000923226 0.000535341 0.000940636 17 C : -0.000585398 0.000197659 -0.000881203 18 H : -0.001519778 -0.001129680 -0.000308644 19 H : 0.001105371 0.001047549 -0.000300996 20 C : -0.000074564 0.001448027 -0.001770379 21 C : 0.000326199 -0.000010494 0.000270476 22 C : -0.000076635 -0.000693041 -0.000274615 23 C : 0.000083139 0.001020191 0.000377821 24 C : 0.001516736 -0.001634189 0.003065065 25 H : -0.000478537 0.000571016 -0.000812708 26 H : -0.000201811 -0.000131376 -0.000451450 27 H : -0.000216696 0.000069742 -0.000090092 28 H : -0.000027711 0.000076698 0.000132253 29 H : -0.000101726 -0.000199489 0.000066573 Difference to translation invariance: : 0.0001394678 0.0002660734 -0.0013447490 Norm of the cartesian gradient ... 0.0255093922 RMS gradient ... 0.0027348939 MAX gradient ... 0.0103948472 ------- TIMINGS ------- Total SCF gradient time ... 24.809 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 1.0%) RI-J Coulomb gradient .... 2.104 sec ( 8.5%) COSX gradient .... 13.710 sec ( 55.3%) XC gradient .... 5.636 sec ( 22.7%) CPCM gradient .... 1.932 sec ( 7.8%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.904 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.705928961 Eh Current gradient norm .... 0.025509392 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 .... 0.754635070 Lowest eigenvalues of augmented Hessian: -0.014267046 0.008744412 0.011364858 0.015197074 0.016052666 Length of the computed step .... 0.869486138 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.014267 iter: 1 x= -0.022526 g= 80.643581 f(x)= 0.666006 iter: 2 x= -0.032716 g= 26.948752 f(x)= 0.274624 iter: 3 x= -0.042651 g= 10.319807 f(x)= 0.102520 iter: 4 x= -0.048579 g= 5.078324 f(x)= 0.030104 iter: 5 x= -0.049940 g= 3.561643 f(x)= 0.004849 iter: 6 x= -0.049995 g= 3.301447 f(x)= 0.000180 iter: 7 x= -0.049995 g= 3.291557 f(x)= 0.000000 iter: 8 x= -0.049995 g= 3.291542 f(x)= 0.000000 iter: 9 x= -0.049995 g= 3.291542 f(x)= -0.000000 The output lambda is .... -0.049995 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0875074534 RMS(Int)= 0.5203811871 Iter 1: RMS(Cart)= 0.0027017916 RMS(Int)= 0.0014076244 Iter 2: RMS(Cart)= 0.0001945481 RMS(Int)= 0.0001345107 Iter 3: RMS(Cart)= 0.0000171220 RMS(Int)= 0.0000136081 Iter 4: RMS(Cart)= 0.0000018688 RMS(Int)= 0.0000017004 Iter 5: RMS(Cart)= 0.0000001919 RMS(Int)= 0.0000001669 Iter 6: RMS(Cart)= 0.0000000227 RMS(Int)= 0.0000000214 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0053774137 0.0000050000 NO RMS gradient 0.0013997469 0.0001000000 NO MAX gradient 0.0070811459 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1231390733 0.0040000000 NO ........................................................ Max(Bonds) 0.0067 Max(Angles) 0.90 Max(Dihed) 7.06 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(H 1,C 0) 1.0838 0.000296 -0.0018 1.0820 2. B(C 2,C 0) 1.4360 -0.000529 -0.0024 1.4336 3. B(C 3,C 2) 1.4811 0.000307 0.0005 1.4816 4. B(O 4,C 3) 1.2318 -0.000650 0.0002 1.2320 5. B(N 5,C 3) 1.3460 0.000065 -0.0002 1.3458 6. B(H 6,N 5) 1.0038 0.000071 0.0000 1.0039 7. B(H 7,N 5) 1.0066 0.000231 -0.0002 1.0063 8. B(C 8,C 0) 1.4164 0.001099 -0.0067 1.4097 9. B(C 9,C 8) 1.3539 -0.001414 0.0025 1.3564 10. B(C 10,C 2) 1.3610 0.000422 -0.0000 1.3610 11. B(N 11,C 10) 1.3632 0.000737 -0.0004 1.3628 12. B(N 11,C 9) 1.3881 0.000113 0.0020 1.3901 13. B(C 12,N 11) 1.4562 0.000688 -0.0018 1.4544 14. B(H 13,C 10) 1.0829 0.000131 -0.0005 1.0823 15. B(H 14,C 8) 1.0859 0.000162 -0.0005 1.0854 16. B(H 15,C 9) 1.0789 -0.000053 -0.0001 1.0788 17. B(C 16,C 12) 1.5016 0.000326 -0.0009 1.5006 18. B(H 17,C 12) 1.0957 0.000020 0.0003 1.0960 19. B(H 18,C 12) 1.0946 0.000128 -0.0002 1.0944 20. B(C 19,C 16) 1.3943 0.000549 -0.0012 1.3930 21. B(C 20,C 19) 1.3823 -0.000002 0.0006 1.3829 22. B(C 21,C 20) 1.3865 0.000089 -0.0005 1.3860 23. B(C 22,C 21) 1.3826 -0.000460 0.0010 1.3836 24. B(C 23,C 22) 1.3873 0.000055 -0.0005 1.3868 25. B(C 23,C 16) 1.3897 0.000422 -0.0000 1.3897 26. B(H 24,C 23) 1.0812 -0.000218 0.0005 1.0818 27. B(H 25,C 19) 1.0849 -0.000042 0.0001 1.0850 28. B(H 26,C 20) 1.0839 0.000007 -0.0001 1.0838 29. B(H 27,C 21) 1.0839 -0.000001 0.0001 1.0840 30. B(H 28,C 22) 1.0839 0.000021 -0.0001 1.0839 31. A(H 1,C 0,C 2) 120.27 0.001036 0.34 120.61 32. A(C 2,C 0,C 8) 114.60 -0.001336 0.90 115.51 33. A(H 1,C 0,C 8) 120.04 -0.001507 0.72 120.75 34. A(C 0,C 2,C 10) 119.27 0.000587 -0.09 119.19 35. A(C 0,C 2,C 3) 118.71 -0.000032 0.04 118.75 36. A(C 3,C 2,C 10) 122.01 -0.000545 0.03 122.04 37. A(C 2,C 3,O 4) 120.27 -0.000114 -0.00 120.27 38. A(O 4,C 3,N 5) 120.63 -0.000277 0.04 120.67 39. A(C 2,C 3,N 5) 119.10 0.000391 -0.04 119.06 40. A(C 3,N 5,H 7) 118.25 0.000025 -0.04 118.22 41. A(C 3,N 5,H 6) 123.94 0.000131 0.03 123.96 42. A(H 6,N 5,H 7) 117.80 -0.000158 0.01 117.82 43. A(C 0,C 8,H 14) 121.05 0.000383 -0.17 120.87 44. A(C 9,C 8,H 14) 116.99 -0.001058 0.19 117.18 45. A(C 0,C 8,C 9) 121.76 0.000646 0.01 121.77 46. A(C 8,C 9,N 11) 119.89 0.000106 -0.12 119.77 47. A(N 11,C 9,H 15) 116.36 -0.000737 0.09 116.45 48. A(C 8,C 9,H 15) 123.54 0.000587 0.07 123.61 49. A(C 2,C 10,N 11) 122.17 -0.000462 0.09 122.26 50. A(N 11,C 10,H 13) 113.99 -0.000437 0.11 114.10 51. A(C 2,C 10,H 13) 123.83 0.000899 -0.20 123.63 52. A(C 10,N 11,C 12) 116.74 -0.000551 0.31 117.06 53. A(C 9,N 11,C 12) 124.85 0.001093 -0.67 124.17 54. A(C 9,N 11,C 10) 117.63 -0.000496 0.31 117.94 55. A(H 17,C 12,H 18) 105.85 -0.000000 0.04 105.89 56. A(C 16,C 12,H 18) 106.78 -0.000107 0.09 106.87 57. A(N 11,C 12,H 18) 106.79 -0.000346 0.14 106.94 58. A(C 16,C 12,H 17) 108.68 -0.000118 0.17 108.86 59. A(N 11,C 12,H 17) 107.90 -0.000497 0.24 108.14 60. A(N 11,C 12,C 16) 119.98 0.000977 -0.63 119.36 61. A(C 12,C 16,C 19) 115.96 -0.000759 0.50 116.45 62. A(C 19,C 16,C 23) 118.21 -0.000220 0.09 118.30 63. A(C 12,C 16,C 23) 125.68 0.001002 -0.61 125.07 64. A(C 20,C 19,H 25) 119.66 0.000270 -0.00 119.65 65. A(C 16,C 19,H 25) 119.13 -0.000309 0.07 119.20 66. A(C 16,C 19,C 20) 121.22 0.000040 -0.07 121.15 67. A(C 21,C 20,H 26) 120.33 0.000223 -0.07 120.26 68. A(C 19,C 20,H 26) 119.63 -0.000176 0.06 119.69 69. A(C 19,C 20,C 21) 120.03 -0.000047 0.01 120.05 70. A(C 22,C 21,H 27) 120.44 0.000049 -0.04 120.40 71. A(C 20,C 21,H 27) 120.26 -0.000149 -0.00 120.26 72. A(C 20,C 21,C 22) 119.30 0.000100 0.04 119.34 73. A(C 23,C 22,H 28) 119.21 -0.000343 0.13 119.34 74. A(C 21,C 22,H 28) 120.16 0.000122 -0.04 120.12 75. A(C 21,C 22,C 23) 120.62 0.000221 -0.09 120.53 76. A(C 22,C 23,H 24) 119.01 0.000463 0.06 119.07 77. A(C 16,C 23,H 24) 120.36 -0.000371 -0.07 120.29 78. A(C 16,C 23,C 22) 120.59 -0.000100 0.02 120.61 79. D(C 10,C 2,C 0,C 8) 18.33 0.002449 -2.75 15.58 80. D(C 3,C 2,C 0,C 8) -160.89 0.001656 -2.01 -162.90 81. D(C 3,C 2,C 0,H 1) 44.32 0.006289 -6.31 38.01 82. D(C 10,C 2,C 0,H 1) -136.47 0.007081 -7.05 -143.51 83. D(N 5,C 3,C 2,C 10) 0.53 -0.000170 0.11 0.64 84. D(O 4,C 3,C 2,C 10) -179.62 -0.000178 0.11 -179.51 85. D(N 5,C 3,C 2,C 0) 179.72 0.000655 -0.62 179.10 86. D(O 4,C 3,C 2,C 0) -0.43 0.000647 -0.63 -1.06 87. D(H 7,N 5,C 3,O 4) 0.24 0.000129 -0.14 0.10 88. D(H 6,N 5,C 3,O 4) 179.40 0.000011 0.01 179.42 89. D(H 7,N 5,C 3,C 2) -179.91 0.000121 -0.15 -180.06 90. D(H 6,N 5,C 3,C 2) -0.75 0.000003 0.01 -0.74 91. D(C 9,C 8,C 0,C 2) -15.90 -0.002431 2.60 -13.31 92. D(C 9,C 8,C 0,H 1) 138.95 -0.006357 6.68 145.63 93. D(H 14,C 8,C 0,H 1) -46.43 -0.006784 7.06 -39.37 94. D(H 14,C 8,C 0,C 2) 158.71 -0.002858 2.98 161.69 95. D(H 15,C 9,C 8,H 14) -2.32 0.000519 -0.57 -2.88 96. D(N 11,C 9,C 8,H 14) -176.92 0.001133 -1.13 -178.05 97. D(N 11,C 9,C 8,C 0) -2.09 0.000792 -0.78 -2.87 98. D(H 15,C 9,C 8,C 0) 172.51 0.000178 -0.22 172.29 99. D(H 13,C 10,C 2,C 3) -2.61 -0.000231 0.31 -2.30 100. D(H 13,C 10,C 2,C 0) 178.20 -0.001056 1.06 179.27 101. D(N 11,C 10,C 2,C 3) 176.20 -0.000238 0.43 176.62 102. D(N 11,C 10,C 2,C 0) -2.99 -0.001063 1.18 -1.81 103. D(C 9,N 11,C 10,H 13) 163.20 -0.000814 1.00 164.20 104. D(C 9,N 11,C 10,C 2) -15.71 -0.000822 0.90 -14.81 105. D(C 12,N 11,C 9,H 15) 12.82 0.001710 -1.95 10.87 106. D(C 12,N 11,C 9,C 8) -172.19 0.001205 -1.43 -173.62 107. D(C 10,N 11,C 9,H 15) -156.73 0.001468 -1.64 -158.37 108. D(C 12,N 11,C 10,C 2) 173.88 -0.001219 1.31 175.19 109. D(C 10,N 11,C 9,C 8) 18.25 0.000964 -1.11 17.14 110. D(C 12,N 11,C 10,H 13) -7.20 -0.001210 1.40 -5.80 111. D(H 18,C 12,N 11,C 10) -46.31 -0.001816 2.09 -44.22 112. D(H 18,C 12,N 11,C 9) 144.06 -0.002059 2.41 146.47 113. D(H 17,C 12,N 11,C 10) 67.10 -0.002217 2.32 69.42 114. D(H 17,C 12,N 11,C 9) -102.53 -0.002459 2.64 -99.89 115. D(C 16,C 12,N 11,C 10) -167.79 -0.002064 2.29 -165.50 116. D(C 16,C 12,N 11,C 9) 22.57 -0.002306 2.62 25.19 117. D(C 23,C 16,C 12,H 18) -97.97 -0.001982 2.20 -95.77 118. D(C 23,C 16,C 12,H 17) 148.25 -0.001872 2.03 150.28 119. D(C 23,C 16,C 12,N 11) 23.52 -0.001853 2.03 25.54 120. D(C 19,C 16,C 12,H 18) 77.44 -0.001647 1.86 79.30 121. D(C 19,C 16,C 12,H 17) -36.34 -0.001537 1.69 -34.64 122. D(C 19,C 16,C 12,N 11) -161.07 -0.001518 1.69 -159.38 123. D(H 25,C 19,C 16,C 23) 179.06 -0.000160 0.17 179.23 124. D(H 25,C 19,C 16,C 12) 3.29 -0.000530 0.51 3.80 125. D(C 20,C 19,C 16,C 23) -1.03 -0.000177 0.19 -0.84 126. D(C 20,C 19,C 16,C 12) -176.81 -0.000548 0.54 -176.27 127. D(H 26,C 20,C 19,H 25) -0.12 -0.000012 0.01 -0.10 128. D(H 26,C 20,C 19,C 16) 179.98 0.000007 -0.01 179.97 129. D(C 21,C 20,C 19,H 25) 179.38 0.000015 -0.00 179.37 130. D(C 21,C 20,C 19,C 16) -0.53 0.000033 -0.03 -0.55 131. D(H 27,C 21,C 20,H 26) 0.47 0.000071 -0.07 0.40 132. D(H 27,C 21,C 20,C 19) -179.02 0.000046 -0.05 -179.07 133. D(C 22,C 21,C 20,H 26) -179.13 0.000130 -0.15 -179.28 134. D(C 22,C 21,C 20,C 19) 1.38 0.000105 -0.13 1.25 135. D(H 28,C 22,C 21,H 27) -0.73 -0.000039 0.04 -0.68 136. D(H 28,C 22,C 21,C 20) 178.87 -0.000099 0.12 178.99 137. D(C 23,C 22,C 21,H 27) 179.74 -0.000029 0.03 179.77 138. D(C 23,C 22,C 21,C 20) -0.66 -0.000089 0.11 -0.55 139. D(H 24,C 23,C 16,C 12) -0.66 0.000731 -0.81 -1.48 140. D(C 22,C 23,C 16,C 19) 1.76 0.000190 -0.21 1.54 141. D(C 22,C 23,C 16,C 12) 177.08 0.000512 -0.54 176.53 142. D(H 24,C 23,C 22,H 28) -2.70 -0.000292 0.31 -2.39 143. D(H 24,C 23,C 22,C 21) 176.84 -0.000300 0.32 177.16 144. D(C 16,C 23,C 22,H 28) 179.53 -0.000057 0.06 179.59 145. D(C 16,C 23,C 22,C 21) -0.93 -0.000064 0.07 -0.86 146. D(H 24,C 23,C 16,C 19) -175.99 0.000410 -0.48 -176.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.073453 0.114622 -0.212730 H 0.031106 -0.799774 -0.789596 C -0.907417 1.142129 -0.406744 C -2.313794 0.747316 -0.654614 O -2.623638 -0.443747 -0.711278 N -3.242825 1.707036 -0.819354 H -3.047125 2.690617 -0.774672 H -4.193910 1.424644 -0.987893 C 1.281836 0.535614 0.378958 C 1.601530 1.848778 0.493783 C -0.526952 2.446456 -0.327518 N 0.751757 2.814355 -0.033083 C 1.060054 4.234781 -0.083170 H -1.203910 3.278308 -0.473144 H 1.958321 -0.180845 0.834209 H 2.455991 2.209550 1.044651 C 2.494222 4.676311 -0.094772 H 0.544996 4.725511 0.750599 H 0.598962 4.629166 -0.994003 C 2.742464 5.989453 0.298360 C 4.018177 6.521187 0.251101 C 5.079257 5.741845 -0.182144 C 4.843036 4.440727 -0.589218 C 3.560815 3.913604 -0.554975 H 3.395304 2.909551 -0.921994 H 1.918139 6.602105 0.648180 H 4.184452 7.546018 0.562227 H 6.082957 6.150459 -0.206283 H 5.660952 3.825360 -0.945704 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.138806 0.216604 -0.402002 1 H 1.0000 0 1.008 0.058782 -1.511353 -1.492121 2 C 6.0000 0 12.011 -1.714770 2.158311 -0.768636 3 C 6.0000 0 12.011 -4.372437 1.412223 -1.237040 4 O 8.0000 0 15.999 -4.957958 -0.838559 -1.344120 5 N 7.0000 0 14.007 -6.128051 3.225831 -1.548354 6 H 1.0000 0 1.008 -5.758231 5.084529 -1.463918 7 H 1.0000 0 1.008 -7.925341 2.692187 -1.866847 8 C 6.0000 0 12.011 2.422320 1.012163 0.716127 9 C 6.0000 0 12.011 3.026454 3.493684 0.933115 10 C 6.0000 0 12.011 -0.995796 4.623132 -0.618920 11 N 7.0000 0 14.007 1.420615 5.318361 -0.062518 12 C 6.0000 0 12.011 2.003212 8.002577 -0.157169 13 H 1.0000 0 1.008 -2.275060 6.195105 -0.894112 14 H 1.0000 0 1.008 3.700691 -0.341747 1.576427 15 H 1.0000 0 1.008 4.641150 4.175444 1.974104 16 C 6.0000 0 12.011 4.713396 8.836947 -0.179093 17 H 1.0000 0 1.008 1.029893 8.929922 1.418427 18 H 1.0000 0 1.008 1.131875 8.747856 -1.878394 19 C 6.0000 0 12.011 5.182506 11.318426 0.563819 20 C 6.0000 0 12.011 7.593255 12.323258 0.474512 21 C 6.0000 0 12.011 9.598404 10.850514 -0.344202 22 C 6.0000 0 12.011 9.152011 8.391758 -1.113461 23 C 6.0000 0 12.011 6.728965 7.395640 -1.048750 24 H 1.0000 0 1.008 6.416195 5.498255 -1.742317 25 H 1.0000 0 1.008 3.624757 12.476171 1.224882 26 H 1.0000 0 1.008 7.907468 14.259908 1.062455 27 H 1.0000 0 1.008 11.495123 11.622683 -0.389818 28 H 1.0000 0 1.008 10.697648 7.228882 -1.787121 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.081982918613 0.00000000 0.00000000 C 1 2 0 1.433708264589 120.44741428 0.00000000 C 3 1 2 1.481624653197 118.75510395 38.02986557 O 4 3 1 1.232008277507 120.26722387 358.94196730 N 4 3 1 1.345845904571 119.05792658 179.09900383 H 6 4 3 1.003855631378 123.96421292 359.25774980 H 6 4 3 1.006336382421 118.21558265 179.94107559 C 1 2 3 1.409793906063 120.64238902 202.04945289 C 9 1 2 1.356388182759 121.77974689 145.68940252 C 3 1 2 1.360992308426 119.19002813 216.53035264 N 11 3 1 1.362769070524 122.24954036 358.17039546 C 12 11 3 1.454361231815 117.07328914 175.17896823 H 11 3 1 1.082338275245 123.63435304 179.25119145 H 9 1 2 1.085448409560 120.87145573 320.68560006 H 10 9 1 1.078755579292 123.62083706 172.30327938 C 13 12 11 1.500639692553 119.35503133 194.49194337 H 13 12 11 1.096025875599 108.14799741 69.41658716 H 13 12 11 1.094422962629 106.93595351 315.77705614 C 17 13 12 1.393025153061 116.45427147 200.62242334 C 20 17 13 1.382902183818 121.14483086 183.73462219 C 21 20 17 1.385988856239 120.04701137 359.44736458 C 22 21 20 1.383624929255 119.34270899 1.24955183 C 23 22 21 1.386766258624 120.53294027 359.44893714 H 24 23 22 1.081766693978 119.07083670 177.16454257 H 20 17 13 1.085001771374 119.20105321 3.80502257 H 21 20 17 1.083847689605 119.68819346 179.97066443 H 22 21 20 1.083957031760 120.25742010 180.93034868 H 23 22 21 1.083856583383 120.12125401 178.99701135 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.044651397760 0.00000000 0.00000000 C 1 2 0 2.709315976013 120.44741428 0.00000000 C 3 1 2 2.799864827808 118.75510395 38.02986557 O 4 3 1 2.328158239213 120.26722387 358.94196730 N 4 3 1 2.543280178098 119.05792658 179.09900383 H 6 4 3 1.897012221298 123.96421292 359.25774980 H 6 4 3 1.901700161377 118.21558265 179.94107559 C 1 2 3 2.664124387731 120.64238902 202.04945289 C 9 1 2 2.563202196701 121.77974689 145.68940252 C 3 1 2 2.571902733298 119.19002813 216.53035264 N 11 3 1 2.575260327069 122.24954036 358.17039546 C 12 11 3 2.748344427923 117.07328914 175.17896823 H 11 3 1 2.045322924474 123.63435304 179.25119145 H 9 1 2 2.051200226569 120.87145573 320.68560006 H 10 9 1 2.038552610302 123.62083706 172.30327938 C 13 12 11 2.835798044616 119.35503133 194.49194337 H 13 12 11 2.071188740573 108.14799741 69.41658716 H 13 12 11 2.068159674043 106.93595351 315.77705614 C 17 13 12 2.632436036949 116.45427147 200.62242334 C 20 17 13 2.613306397418 121.14483086 183.73462219 C 21 20 17 2.619139362958 120.04701137 359.44736458 C 22 21 20 2.614672188359 119.34270899 1.24955183 C 23 22 21 2.620608440561 120.53294027 359.44893714 H 24 23 22 2.044242792416 119.07083670 177.16454257 H 20 17 13 2.050356202716 119.20105321 3.80502257 H 21 20 17 2.048175304236 119.68819346 179.97066443 H 22 21 20 2.048381930965 120.25742010 180.93034868 H 23 22 21 2.048192111042 120.12125401 178.99701135 ************************************************************ * 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 ... 7.679e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33534 ( 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 ... 33534 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 118.80 (52.10%) Average number of basis functions per batch ... 300.62 (52.37%) Average number of large shells per batch ... 84.28 (70.94%) Average number of large basis fcns per batch ... 218.07 (72.54%) Maximum spatial batch extension ... 17.31, 14.02, 15.32 au Average spatial batch extension ... 0.36, 0.35, 0.42 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12311 ( 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 ... 12311 Total number of batches ... 206 Average number of points per batch ... 59 Average number of grid points per atom ... 425 Average number of shells per batch ... 125.44 (55.02%) Average number of basis functions per batch ... 319.07 (55.59%) Average number of large shells per batch ... 89.96 (71.72%) Average number of large basis fcns per batch ... 233.74 (73.26%) Maximum spatial batch extension ... 12.05, 14.04, 16.89 au Average spatial batch extension ... 0.47, 0.47, 0.74 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15547 ( 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 ... 15547 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 123.88 (54.33%) Average number of basis functions per batch ... 313.70 (54.65%) Average number of large shells per batch ... 88.27 (71.26%) Average number of large basis fcns per batch ... 228.45 (72.83%) Maximum spatial batch extension ... 15.34, 15.12, 18.09 au Average spatial batch extension ... 0.48, 0.43, 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 ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29204 ( 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 ... 29204 Total number of batches ... 469 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.08 (52.23%) Average number of basis functions per batch ... 301.12 (52.46%) Average number of large shells per batch ... 84.85 (71.25%) Average number of large basis fcns per batch ... 219.75 (72.98%) Maximum spatial batch extension ... 16.63, 13.38, 15.54 au Average spatial batch extension ... 0.38, 0.35, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.598 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 887 GEPOL Volume ... 1735.4119 GEPOL Surface-area ... 906.6640 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7006866125 0.000000000000 0.00445880 0.00004845 0.0074950 0.011400172 1 -686.7025445849 -0.001857972484 0.00429014 0.00004775 0.0067415 0.010293208 2 -686.7055898037 -0.003045218740 0.00542908 0.00007390 0.0054054 0.008253815 3 -686.7091046123 -0.003514808600 0.00964346 0.00011372 0.0032904 0.004958174 *** 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 -686.71110306 -0.0019984445 0.000212 0.000212 0.000668 0.000008 *** Restarting incremental Fock matrix formation *** 5 -686.71110532 -0.0000022609 0.000091 0.001338 0.001547 0.000014 6 -686.71110460 0.0000007137 0.000157 0.000412 0.000272 0.000003 7 -686.71110598 -0.0000013722 0.000030 0.000425 0.000328 0.000003 8 -686.71110598 0.0000000002 0.000044 0.000159 0.000048 0.000001 9 -686.71110605 -0.0000000729 0.000007 0.000129 0.000182 0.000002 10 -686.71110606 -0.0000000133 0.000007 0.000053 0.000047 0.000000 11 -686.71110607 -0.0000000070 0.000005 0.000033 0.000080 0.000001 12 -686.71110605 0.0000000170 0.000005 0.000008 0.000041 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127646 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127646 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 110.00 (48.25%) Average number of basis functions per batch ... 276.69 (48.20%) Average number of large shells per batch ... 76.96 (69.96%) Average number of large basis fcns per batch ... 196.96 (71.19%) Maximum spatial batch extension ... 14.09, 13.69, 16.05 au Average spatial batch extension ... 0.24, 0.24, 0.27 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000191403 Integrated number of electrons ... 112.999898012 Previous integrated no of electrons ... 112.999661269 Old exchange energy = -10.863711684 Eh New exchange energy = -10.863697175 Eh Exchange energy change after final integration = 0.000014509 Eh Total energy after final integration = -686.710900162 Eh Final COS-X integration done in = 13.603 sec Total Energy : -686.71090016 Eh -18686.35359 eV Last Energy change ... -2.2552e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759922 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009922 Total SCF time: 0 days 0 hours 2 min 0 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.710900162300 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007663442 -0.007600275 0.007247964 2 H : 0.006218097 0.005816127 -0.009919986 3 C : 0.002444406 0.000310705 0.002461464 4 C : -0.001297997 -0.000244629 0.002675256 5 O : 0.000144450 0.000426990 0.000150824 6 N : 0.000357122 -0.000223587 -0.000600697 7 H : -0.000116749 0.000148331 -0.000133682 8 H : -0.000066285 0.000011052 0.000021048 9 C : 0.001333826 0.001408689 -0.002804945 10 C : 0.003517926 -0.002455558 -0.006568123 11 C : -0.001670108 0.000640504 -0.001005057 12 N : -0.001385788 0.000345384 0.002405074 13 C : 0.001799408 -0.000662535 -0.001563822 14 H : 0.000109905 0.000196164 0.000569283 15 H : -0.002276604 0.000930747 0.005044102 16 H : -0.000834252 0.000363478 0.001081097 17 C : -0.000512481 0.000528353 -0.000408181 18 H : -0.001560167 -0.001079791 -0.000356861 19 H : 0.001250189 0.001170203 -0.000340331 20 C : -0.000093802 0.000988032 -0.001842129 21 C : 0.000428051 0.000050094 0.000087912 22 C : -0.000310379 -0.000233562 -0.000011428 23 C : -0.000048035 0.000355481 0.000165819 24 C : 0.001187042 -0.001359010 0.003097634 25 H : -0.000292033 0.000468243 -0.000802244 26 H : -0.000215860 -0.000057777 -0.000376802 27 H : -0.000105198 0.000054734 -0.000110779 28 H : 0.000008663 0.000058226 0.000169311 29 H : -0.000050892 -0.000098102 0.000053223 Difference to translation invariance: : 0.0002990113 0.0002567094 -0.0016150556 Norm of the cartesian gradient ... 0.0226584056 RMS gradient ... 0.0024292361 MAX gradient ... 0.0099199863 ------- TIMINGS ------- Total SCF gradient time ... 24.883 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.242 sec ( 1.0%) RI-J Coulomb gradient .... 2.113 sec ( 8.5%) COSX gradient .... 13.696 sec ( 55.0%) XC gradient .... 5.811 sec ( 23.4%) CPCM gradient .... 1.975 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.947 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.710900162 Eh Current gradient norm .... 0.022658406 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 .... 0.762083947 Lowest eigenvalues of augmented Hessian: -0.012562072 0.008781237 0.011417315 0.015241395 0.016049182 Length of the computed step .... 0.849615363 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.012562 iter: 1 x= -0.020126 g= 83.537222 f(x)= 0.631846 iter: 2 x= -0.029375 g= 28.068007 f(x)= 0.259612 iter: 3 x= -0.038211 g= 10.870234 f(x)= 0.096052 iter: 4 x= -0.043269 g= 5.452711 f(x)= 0.027578 iter: 5 x= -0.044343 g= 3.907381 f(x)= 0.004197 iter: 6 x= -0.044381 g= 3.656992 f(x)= 0.000136 iter: 7 x= -0.044381 g= 3.648684 f(x)= 0.000000 iter: 8 x= -0.044381 g= 3.648675 f(x)= 0.000000 iter: 9 x= -0.044381 g= 3.648675 f(x)= 0.000000 The output lambda is .... -0.044381 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0942309804 RMS(Int)= 0.0248107980 Iter 1: RMS(Cart)= 0.0030434411 RMS(Int)= 0.0014704431 Iter 2: RMS(Cart)= 0.0002071014 RMS(Int)= 0.0001244815 Iter 3: RMS(Cart)= 0.0000169725 RMS(Int)= 0.0000124580 Iter 4: RMS(Cart)= 0.0000016787 RMS(Int)= 0.0000014726 Iter 5: RMS(Cart)= 0.0000001654 RMS(Int)= 0.0000001403 Iter 6: RMS(Cart)= 0.0000000185 RMS(Int)= 0.0000000174 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0049712012 0.0000050000 NO RMS gradient 0.0012485337 0.0001000000 NO MAX gradient 0.0060668730 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1194424659 0.0040000000 NO ........................................................ Max(Bonds) 0.0062 Max(Angles) 0.79 Max(Dihed) 6.84 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(H 1,C 0) 1.0820 0.000096 -0.0014 1.0805 2. B(C 2,C 0) 1.4337 -0.000528 -0.0015 1.4322 3. B(C 3,C 2) 1.4816 0.000556 -0.0004 1.4813 4. B(O 4,C 3) 1.2320 -0.000456 0.0002 1.2323 5. B(N 5,C 3) 1.3458 -0.000068 -0.0000 1.3458 6. B(H 6,N 5) 1.0039 0.000121 -0.0001 1.0037 7. B(H 7,N 5) 1.0063 0.000057 -0.0000 1.0063 8. B(C 8,C 0) 1.4098 0.000691 -0.0062 1.4036 9. B(C 9,C 8) 1.3564 -0.001155 0.0028 1.3592 10. B(C 10,C 2) 1.3610 0.000123 0.0001 1.3611 11. B(N 11,C 10) 1.3628 0.000616 -0.0008 1.3620 12. B(N 11,C 9) 1.3900 0.000148 0.0017 1.3916 13. B(C 12,N 11) 1.4544 0.000348 -0.0017 1.4527 14. B(H 13,C 10) 1.0823 0.000000 -0.0003 1.0820 15. B(H 14,C 8) 1.0854 0.000106 -0.0005 1.0850 16. B(H 15,C 9) 1.0788 0.000033 -0.0002 1.0785 17. B(C 16,C 12) 1.5006 0.000123 -0.0007 1.4999 18. B(H 17,C 12) 1.0960 0.000022 0.0003 1.0963 19. B(H 18,C 12) 1.0944 0.000129 -0.0003 1.0941 20. B(C 19,C 16) 1.3930 0.000241 -0.0011 1.3920 21. B(C 20,C 19) 1.3829 0.000070 0.0005 1.3834 22. B(C 21,C 20) 1.3860 -0.000194 -0.0001 1.3859 23. B(C 22,C 21) 1.3836 -0.000138 0.0008 1.3844 24. B(C 23,C 22) 1.3868 -0.000142 -0.0002 1.3865 25. B(C 23,C 16) 1.3897 0.000142 0.0001 1.3898 26. B(H 24,C 23) 1.0818 -0.000108 0.0005 1.0823 27. B(H 25,C 19) 1.0850 0.000009 -0.0000 1.0850 28. B(H 26,C 20) 1.0838 -0.000008 -0.0001 1.0838 29. B(H 27,C 21) 1.0840 0.000016 0.0000 1.0840 30. B(H 28,C 22) 1.0839 0.000001 -0.0000 1.0838 31. A(H 1,C 0,C 2) 120.45 0.000863 0.08 120.52 32. A(C 2,C 0,C 8) 115.42 -0.001007 0.79 116.21 33. A(H 1,C 0,C 8) 120.64 -0.001151 0.69 121.33 34. A(C 0,C 2,C 10) 119.19 0.000594 -0.18 119.01 35. A(C 0,C 2,C 3) 118.76 -0.000125 0.06 118.82 36. A(C 3,C 2,C 10) 122.04 -0.000458 0.08 122.12 37. A(C 2,C 3,O 4) 120.27 -0.000157 0.01 120.28 38. A(O 4,C 3,N 5) 120.67 -0.000051 0.02 120.69 39. A(C 2,C 3,N 5) 119.06 0.000208 -0.03 119.03 40. A(C 3,N 5,H 7) 118.22 -0.000061 -0.02 118.20 41. A(C 3,N 5,H 6) 123.96 0.000186 -0.01 123.95 42. A(H 6,N 5,H 7) 117.82 -0.000126 0.03 117.84 43. A(C 0,C 8,H 14) 120.87 0.000295 -0.17 120.70 44. A(C 9,C 8,H 14) 117.17 -0.000801 0.24 117.41 45. A(C 0,C 8,C 9) 121.78 0.000474 -0.03 121.75 46. A(C 8,C 9,N 11) 119.76 0.000097 -0.13 119.63 47. A(N 11,C 9,H 15) 116.45 -0.000479 0.12 116.58 48. A(C 8,C 9,H 15) 123.62 0.000348 0.05 123.67 49. A(C 2,C 10,N 11) 122.25 -0.000454 0.11 122.36 50. A(N 11,C 10,H 13) 114.11 -0.000104 0.09 114.20 51. A(C 2,C 10,H 13) 123.63 0.000556 -0.19 123.44 52. A(C 10,N 11,C 12) 117.07 -0.000342 0.32 117.40 53. A(C 9,N 11,C 12) 124.19 0.000820 -0.70 123.49 54. A(C 9,N 11,C 10) 117.90 -0.000416 0.30 118.20 55. A(H 17,C 12,H 18) 105.89 -0.000030 0.06 105.95 56. A(C 16,C 12,H 18) 106.87 -0.000180 0.13 107.00 57. A(N 11,C 12,H 18) 106.94 -0.000151 0.11 107.05 58. A(C 16,C 12,H 17) 108.86 -0.000082 0.17 109.03 59. A(N 11,C 12,H 17) 108.15 -0.000430 0.28 108.43 60. A(N 11,C 12,C 16) 119.36 0.000798 -0.69 118.67 61. A(C 12,C 16,C 19) 116.45 -0.000532 0.50 116.95 62. A(C 19,C 16,C 23) 118.30 -0.000157 0.09 118.39 63. A(C 12,C 16,C 23) 125.07 0.000709 -0.62 124.46 64. A(C 20,C 19,H 25) 119.65 0.000187 -0.02 119.64 65. A(C 16,C 19,H 25) 119.20 -0.000279 0.10 119.30 66. A(C 16,C 19,C 20) 121.14 0.000092 -0.08 121.06 67. A(C 21,C 20,H 26) 120.26 0.000139 -0.07 120.19 68. A(C 19,C 20,H 26) 119.69 -0.000011 0.03 119.72 69. A(C 19,C 20,C 21) 120.05 -0.000128 0.04 120.09 70. A(C 22,C 21,H 27) 120.40 0.000023 -0.04 120.36 71. A(C 20,C 21,H 27) 120.26 -0.000143 0.01 120.27 72. A(C 20,C 21,C 22) 119.34 0.000119 0.02 119.37 73. A(C 23,C 22,H 28) 119.34 -0.000182 0.12 119.47 74. A(C 21,C 22,H 28) 120.12 0.000081 -0.04 120.08 75. A(C 21,C 22,C 23) 120.53 0.000101 -0.08 120.45 76. A(C 22,C 23,H 24) 119.07 0.000212 0.05 119.12 77. A(C 16,C 23,H 24) 120.29 -0.000186 -0.06 120.23 78. A(C 16,C 23,C 22) 120.61 -0.000033 0.02 120.63 79. D(C 10,C 2,C 0,C 8) 15.58 0.002079 -2.47 13.11 80. D(C 3,C 2,C 0,C 8) -162.92 0.001597 -2.01 -164.94 81. D(C 3,C 2,C 0,H 1) 38.03 0.005584 -6.22 31.81 82. D(C 10,C 2,C 0,H 1) -143.47 0.006067 -6.68 -150.15 83. D(N 5,C 3,C 2,C 10) 0.64 0.000040 -0.20 0.45 84. D(O 4,C 3,C 2,C 10) -179.51 0.000052 -0.22 -179.73 85. D(N 5,C 3,C 2,C 0) 179.10 0.000554 -0.64 178.46 86. D(O 4,C 3,C 2,C 0) -1.06 0.000566 -0.66 -1.71 87. D(H 7,N 5,C 3,O 4) 0.10 0.000143 -0.17 -0.07 88. D(H 6,N 5,C 3,O 4) 179.42 -0.000016 0.03 179.45 89. D(H 7,N 5,C 3,C 2) 179.94 0.000154 -0.19 179.75 90. D(H 6,N 5,C 3,C 2) -0.74 -0.000005 0.01 -0.73 91. D(C 9,C 8,C 0,C 2) -13.31 -0.001995 2.31 -11.00 92. D(C 9,C 8,C 0,H 1) 145.69 -0.005535 6.31 152.00 93. D(H 14,C 8,C 0,H 1) -39.31 -0.006018 6.84 -32.47 94. D(H 14,C 8,C 0,C 2) 161.68 -0.002478 2.84 164.52 95. D(H 15,C 9,C 8,H 14) -2.87 0.000456 -0.53 -3.40 96. D(N 11,C 9,C 8,H 14) -178.02 0.000962 -1.07 -179.09 97. D(N 11,C 9,C 8,C 0) -2.84 0.000545 -0.58 -3.42 98. D(H 15,C 9,C 8,C 0) 172.30 0.000039 -0.04 172.26 99. D(H 13,C 10,C 2,C 3) -2.30 -0.000213 0.30 -2.00 100. D(H 13,C 10,C 2,C 0) 179.25 -0.000718 0.74 179.99 101. D(N 11,C 10,C 2,C 3) 176.62 -0.000337 0.54 177.15 102. D(N 11,C 10,C 2,C 0) -1.83 -0.000843 0.98 -0.85 103. D(C 9,N 11,C 10,H 13) 164.19 -0.000868 1.18 165.36 104. D(C 9,N 11,C 10,C 2) -14.83 -0.000762 0.95 -13.88 105. D(C 12,N 11,C 9,H 15) 10.88 0.001718 -2.13 8.75 106. D(C 12,N 11,C 9,C 8) -173.64 0.001284 -1.63 -175.27 107. D(C 10,N 11,C 9,H 15) -158.34 0.001362 -1.66 -160.01 108. D(C 12,N 11,C 10,C 2) 175.18 -0.001221 1.50 176.68 109. D(C 10,N 11,C 9,C 8) 17.14 0.000928 -1.16 15.98 110. D(C 12,N 11,C 10,H 13) -5.81 -0.001327 1.73 -4.08 111. D(H 18,C 12,N 11,C 10) -44.22 -0.001853 2.34 -41.89 112. D(H 18,C 12,N 11,C 9) 146.47 -0.002198 2.81 149.28 113. D(H 17,C 12,N 11,C 10) 69.42 -0.002167 2.60 72.01 114. D(H 17,C 12,N 11,C 9) -99.89 -0.002512 3.07 -96.82 115. D(C 16,C 12,N 11,C 10) -165.51 -0.002042 2.55 -162.96 116. D(C 16,C 12,N 11,C 9) 25.19 -0.002387 3.02 28.21 117. D(C 23,C 16,C 12,H 18) -95.77 -0.001968 2.40 -93.37 118. D(C 23,C 16,C 12,H 17) 150.28 -0.001802 2.19 152.47 119. D(C 23,C 16,C 12,N 11) 25.54 -0.001766 2.18 27.73 120. D(C 19,C 16,C 12,H 18) 79.30 -0.001702 2.12 81.42 121. D(C 19,C 16,C 12,H 17) -34.64 -0.001536 1.91 -32.74 122. D(C 19,C 16,C 12,N 11) -159.38 -0.001500 1.90 -157.48 123. D(H 25,C 19,C 16,C 23) 179.23 -0.000147 0.18 179.41 124. D(H 25,C 19,C 16,C 12) 3.81 -0.000441 0.48 4.29 125. D(C 20,C 19,C 16,C 23) -0.84 -0.000145 0.18 -0.66 126. D(C 20,C 19,C 16,C 12) -176.27 -0.000438 0.48 -175.79 127. D(H 26,C 20,C 19,H 25) -0.10 -0.000005 0.00 -0.10 128. D(H 26,C 20,C 19,C 16) 179.97 -0.000008 0.01 179.98 129. D(C 21,C 20,C 19,H 25) 179.38 -0.000003 0.01 179.39 130. D(C 21,C 20,C 19,C 16) -0.55 -0.000006 0.02 -0.53 131. D(H 27,C 21,C 20,H 26) 0.40 0.000064 -0.07 0.33 132. D(H 27,C 21,C 20,C 19) -179.07 0.000063 -0.08 -179.15 133. D(C 22,C 21,C 20,H 26) -179.28 0.000140 -0.18 -179.46 134. D(C 22,C 21,C 20,C 19) 1.25 0.000139 -0.19 1.06 135. D(H 28,C 22,C 21,H 27) -0.68 -0.000057 0.07 -0.61 136. D(H 28,C 22,C 21,C 20) 179.00 -0.000133 0.18 179.18 137. D(C 23,C 22,C 21,H 27) 179.77 -0.000041 0.05 179.82 138. D(C 23,C 22,C 21,C 20) -0.55 -0.000117 0.16 -0.39 139. D(H 24,C 23,C 16,C 12) -1.47 0.000667 -0.80 -2.27 140. D(C 22,C 23,C 16,C 19) 1.54 0.000166 -0.21 1.33 141. D(C 22,C 23,C 16,C 12) 176.54 0.000420 -0.48 176.06 142. D(H 24,C 23,C 22,H 28) -2.39 -0.000278 0.33 -2.05 143. D(H 24,C 23,C 22,C 21) 177.16 -0.000292 0.35 177.52 144. D(C 16,C 23,C 22,H 28) 179.58 -0.000026 0.02 179.61 145. D(C 16,C 23,C 22,C 21) -0.86 -0.000041 0.04 -0.82 146. D(H 24,C 23,C 16,C 19) -176.46 0.000413 -0.53 -176.99 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.081423 0.129202 -0.143509 H 0.006168 -0.836357 -0.622667 C -0.894914 1.144623 -0.402514 C -2.289063 0.737137 -0.693146 O -2.590199 -0.456783 -0.741396 N -3.216612 1.688680 -0.906292 H -3.027509 2.673817 -0.871021 H -4.158946 1.397842 -1.106483 C 1.283499 0.561062 0.438560 C 1.597642 1.879798 0.536863 C -0.522105 2.451947 -0.334951 N 0.745107 2.832650 -0.012320 C 1.044936 4.253709 -0.043770 H -1.199802 3.275508 -0.517335 H 1.965555 -0.149911 0.892960 H 2.450490 2.252373 1.081934 C 2.480909 4.685546 -0.079769 H 0.549223 4.731567 0.809366 H 0.565379 4.663019 -0.937996 C 2.763932 5.973143 0.366943 C 4.044984 6.489682 0.290464 C 5.074750 5.719829 -0.226930 C 4.803018 4.441807 -0.684648 C 3.515590 3.931102 -0.619897 H 3.319269 2.945158 -1.020718 H 1.965211 6.578614 0.782416 H 4.240962 7.495126 0.644406 H 6.082317 6.116590 -0.275594 H 5.596998 3.834661 -1.103774 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.153867 0.244156 -0.271194 1 H 1.0000 0 1.008 0.011655 -1.580485 -1.176670 2 C 6.0000 0 12.011 -1.691142 2.163024 -0.760642 3 C 6.0000 0 12.011 -4.325702 1.392986 -1.309856 4 O 8.0000 0 15.999 -4.894767 -0.863194 -1.401035 5 N 7.0000 0 14.007 -6.078517 3.191143 -1.712643 6 H 1.0000 0 1.008 -5.721162 5.052783 -1.645991 7 H 1.0000 0 1.008 -7.859269 2.641538 -2.090950 8 C 6.0000 0 12.011 2.425462 1.060253 0.828758 9 C 6.0000 0 12.011 3.019105 3.552303 1.014524 10 C 6.0000 0 12.011 -0.986636 4.633508 -0.632965 11 N 7.0000 0 14.007 1.408048 5.352932 -0.023282 12 C 6.0000 0 12.011 1.974642 8.038345 -0.082714 13 H 1.0000 0 1.008 -2.267298 6.189813 -0.977622 14 H 1.0000 0 1.008 3.714360 -0.283291 1.687449 15 H 1.0000 0 1.008 4.630755 4.256368 2.044558 16 C 6.0000 0 12.011 4.688239 8.854399 -0.150742 17 H 1.0000 0 1.008 1.037881 8.941367 1.529480 18 H 1.0000 0 1.008 1.068411 8.811828 -1.772555 19 C 6.0000 0 12.011 5.223074 11.287605 0.693421 20 C 6.0000 0 12.011 7.643912 12.263722 0.548897 21 C 6.0000 0 12.011 9.589888 10.808911 -0.428835 22 C 6.0000 0 12.011 9.076389 8.393799 -1.293798 23 C 6.0000 0 12.011 6.643502 7.428705 -1.171436 24 H 1.0000 0 1.008 6.272509 5.565542 -1.928878 25 H 1.0000 0 1.008 3.713710 12.431778 1.478551 26 H 1.0000 0 1.008 8.014257 14.163735 1.217752 27 H 1.0000 0 1.008 11.493914 11.558680 -0.520797 28 H 1.0000 0 1.008 10.576793 7.246459 -2.085830 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.080536266761 0.00000000 0.00000000 C 1 2 0 1.432269559052 120.38809418 0.00000000 C 3 1 2 1.481271001912 118.81802840 31.81814890 O 4 3 1 1.232255722047 120.27967494 358.28544267 N 4 3 1 1.345813576387 119.02871638 178.46281655 H 6 4 3 1.003743008450 123.95363790 359.26674319 H 6 4 3 1.006307848189 118.20042624 179.74748688 C 1 2 3 1.403672281846 121.22870911 197.65198019 C 9 1 2 1.359195794035 121.76434878 152.05121283 C 3 1 2 1.361119643780 119.02914483 209.89440701 N 11 3 1 1.361929660804 122.35018258 359.13627562 C 12 11 3 1.452685890984 117.41032831 176.67503805 H 11 3 1 1.082030706437 123.44449958 179.97484888 H 9 1 2 1.084970544949 120.69153994 327.57548583 H 10 9 1 1.078547296337 123.67408383 172.27236332 C 13 12 11 1.499933239997 118.66914487 197.03866130 H 13 12 11 1.096321683085 108.43407293 72.01060131 H 13 12 11 1.094142797593 107.04835630 318.11049209 C 17 13 12 1.391962300977 116.95379566 202.52226408 C 20 17 13 1.383385500710 121.06000574 184.21663375 C 21 20 17 1.385925195327 120.08495708 359.46572233 C 22 21 20 1.384444194697 119.36485566 1.06105264 C 23 22 21 1.386536792935 120.45251114 359.60898991 H 24 23 22 1.082258880055 119.12324952 177.52112686 H 20 17 13 1.084973485679 119.30246415 4.29116800 H 21 20 17 1.083789416309 119.72198658 179.97999372 H 22 21 20 1.083964293981 120.27090178 180.84819109 H 23 22 21 1.083833757754 120.07870575 179.17769865 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.041917621948 0.00000000 0.00000000 C 1 2 0 2.706597216560 120.38809418 0.00000000 C 3 1 2 2.799196523733 118.81802840 31.81814890 O 4 3 1 2.328625841626 120.27967494 358.28544267 N 4 3 1 2.543219086685 119.02871638 178.46281655 H 6 4 3 1.896799394809 123.95363790 359.26674319 H 6 4 3 1.901646239492 118.20042624 179.74748688 C 1 2 3 2.652556194465 121.22870911 197.65198019 C 9 1 2 2.568507813104 121.76434878 152.05121283 C 3 1 2 2.572143362245 119.02914483 209.89440701 N 11 3 1 2.573674072583 122.35018258 359.13627562 C 12 11 3 2.745178492571 117.41032831 176.67503805 H 11 3 1 2.044741703660 123.44449958 179.97484888 H 9 1 2 2.050297193324 120.69153994 327.57548583 H 10 9 1 2.038159012557 123.67408383 172.27236332 C 13 12 11 2.834463042760 118.66914487 197.03866130 H 13 12 11 2.071747735711 108.43407293 72.01060131 H 13 12 11 2.067630238854 107.04835630 318.11049209 C 17 13 12 2.630427537590 116.95379566 202.52226408 C 20 17 13 2.614219733980 121.06000574 184.21663375 C 21 20 17 2.619019061270 120.08495708 359.46572233 C 22 21 20 2.616220375674 119.36485566 1.06105264 C 23 22 21 2.620174813253 120.45251114 359.60898991 H 24 23 22 2.045172889308 119.12324952 177.52112686 H 20 17 13 2.050302750499 119.30246415 4.29116800 H 21 20 17 2.048065183666 119.72198658 179.97999372 H 22 21 20 2.048395654573 120.27090178 180.84819109 H 23 22 21 2.048148976853 120.07870575 179.17769865 ************************************************************ * 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 ... 7.696e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.112 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33518 ( 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 ... 33518 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 118.94 (52.17%) Average number of basis functions per batch ... 301.17 (52.47%) Average number of large shells per batch ... 84.59 (71.12%) Average number of large basis fcns per batch ... 218.97 (72.71%) Maximum spatial batch extension ... 15.84, 14.02, 15.51 au Average spatial batch extension ... 0.35, 0.35, 0.46 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12311 ( 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 ... 12311 Total number of batches ... 206 Average number of points per batch ... 59 Average number of grid points per atom ... 425 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 319.15 (55.60%) Average number of large shells per batch ... 90.70 (72.22%) Average number of large basis fcns per batch ... 235.00 (73.63%) Maximum spatial batch extension ... 12.77, 13.90, 24.28 au Average spatial batch extension ... 0.50, 0.46, 0.77 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15539 ( 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 ... 15539 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 124.33 (54.53%) Average number of basis functions per batch ... 315.12 (54.90%) Average number of large shells per batch ... 88.21 (70.95%) Average number of large basis fcns per batch ... 228.33 (72.46%) Maximum spatial batch extension ... 13.01, 14.92, 19.36 au Average spatial batch extension ... 0.46, 0.45, 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 ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29194 ( 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 ... 29194 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.33 (52.34%) Average number of basis functions per batch ... 301.57 (52.54%) Average number of large shells per batch ... 85.08 (71.30%) Average number of large basis fcns per batch ... 219.82 (72.89%) Maximum spatial batch extension ... 15.09, 13.00, 21.84 au Average spatial batch extension ... 0.39, 0.37, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.604 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 892 GEPOL Volume ... 1732.2322 GEPOL Surface-area ... 905.7203 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7035090091 0.000000000000 0.00519429 0.00005495 0.0092736 0.012163016 1 -686.7056321179 -0.002123108829 0.00413764 0.00005580 0.0083360 0.010981499 2 -686.7091055497 -0.003473431802 0.00618274 0.00008726 0.0066825 0.008807216 3 -686.7131161350 -0.004010585278 0.01028931 0.00013616 0.0040166 0.005291218 *** 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 -686.71539649 -0.0022803600 0.000204 0.000204 0.000814 0.000009 *** Restarting incremental Fock matrix formation *** 5 -686.71539880 -0.0000023039 0.000147 0.002270 0.001598 0.000017 6 -686.71539793 0.0000008649 0.000184 0.000467 0.000328 0.000003 7 -686.71539985 -0.0000019171 0.000042 0.000739 0.000370 0.000004 8 -686.71539987 -0.0000000236 0.000052 0.000441 0.000068 0.000001 9 -686.71539998 -0.0000001055 0.000012 0.000184 0.000270 0.000003 10 -686.71540000 -0.0000000205 0.000009 0.000030 0.000068 0.000001 11 -686.71540001 -0.0000000050 0.000007 0.000019 0.000105 0.000001 12 -686.71539999 0.0000000152 0.000005 0.000008 0.000045 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127659 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127659 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 110.30 (48.38%) Average number of basis functions per batch ... 277.69 (48.38%) Average number of large shells per batch ... 77.08 (69.88%) Average number of large basis fcns per batch ... 197.42 (71.10%) Maximum spatial batch extension ... 13.07, 13.62, 21.46 au Average spatial batch extension ... 0.24, 0.24, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000026559 Integrated number of electrons ... 112.999927322 Previous integrated no of electrons ... 112.997010155 Old exchange energy = -10.864163970 Eh New exchange energy = -10.864132675 Eh Exchange energy change after final integration = 0.000031295 Eh Total energy after final integration = -686.715342155 Eh Final COS-X integration done in = 13.548 sec Total Energy : -686.71534216 Eh -18686.47446 eV Last Energy change ... -1.8625e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759921 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009921 Total SCF time: 0 days 0 hours 2 min 2 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.715342155449 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006193777 -0.005106809 0.007286564 2 H : 0.005218686 0.004140870 -0.008959063 3 C : 0.002162572 0.000248295 0.001092388 4 C : -0.001577189 -0.000232072 0.002325846 5 O : 0.000161406 0.000264956 0.000216226 6 N : 0.000567372 -0.000143461 -0.000586121 7 H : -0.000069659 0.000069959 -0.000190262 8 H : -0.000109381 -0.000053394 0.000002520 9 C : 0.001310211 0.000748825 -0.002841074 10 C : 0.002990631 -0.001529126 -0.005926687 11 C : -0.001097471 0.000552098 -0.000284854 12 N : -0.001374115 0.000340481 0.002098979 13 C : 0.001754861 -0.001138429 -0.001862563 14 H : -0.000213993 -0.000009175 0.000797297 15 H : -0.002012546 0.000694181 0.004174459 16 H : -0.000830733 0.000121757 0.001235935 17 C : -0.000516051 0.000671577 0.000212535 18 H : -0.001576141 -0.000922432 -0.000371606 19 H : 0.001355336 0.001244117 -0.000372174 20 C : -0.000195510 0.000788294 -0.001872683 21 C : 0.000149224 0.000086162 0.000008356 22 C : -0.000109716 0.000051379 0.000078710 23 C : -0.000054710 -0.000106810 -0.000042310 24 C : 0.000903093 -0.001148485 0.002923364 25 H : -0.000111050 0.000428464 -0.000784474 26 H : -0.000146351 0.000026472 -0.000252817 27 H : -0.000022189 0.000035989 -0.000118640 28 H : 0.000046338 0.000002241 0.000199149 29 H : 0.000019987 0.000013149 0.000033615 Difference to translation invariance: : 0.0004291361 0.0001390728 -0.0017793851 Norm of the cartesian gradient ... 0.0194437387 RMS gradient ... 0.0020845876 MAX gradient ... 0.0089590634 ------- TIMINGS ------- Total SCF gradient time ... 24.835 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.242 sec ( 1.0%) RI-J Coulomb gradient .... 2.120 sec ( 8.5%) COSX gradient .... 13.599 sec ( 54.8%) XC gradient .... 5.710 sec ( 23.0%) CPCM gradient .... 1.983 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.028 sec ( 0.1%) Potential .... 1.956 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.715342155 Eh Current gradient norm .... 0.019443739 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 .... 0.773009240 Lowest eigenvalues of augmented Hessian: -0.010686218 0.008763833 0.011475966 0.014995547 0.015801287 Length of the computed step .... 0.820681992 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.010686 iter: 1 x= -0.017517 g= 85.424464 f(x)= 0.583519 iter: 2 x= -0.025739 g= 28.974645 f(x)= 0.238216 iter: 3 x= -0.033333 g= 11.430710 f(x)= 0.086813 iter: 4 x= -0.037396 g= 5.910644 f(x)= 0.024014 iter: 5 x= -0.038157 g= 4.374922 f(x)= 0.003328 iter: 6 x= -0.038178 g= 4.148615 f(x)= 0.000087 iter: 7 x= -0.038178 g= 4.142594 f(x)= 0.000000 iter: 8 x= -0.038178 g= 4.142589 f(x)= 0.000000 The output lambda is .... -0.038178 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0992640247 RMS(Int)= 0.8993670046 Iter 1: RMS(Cart)= 0.0033135067 RMS(Int)= 0.0015223932 Iter 2: RMS(Cart)= 0.0002194531 RMS(Int)= 0.0001154700 Iter 3: RMS(Cart)= 0.0000171324 RMS(Int)= 0.0000115807 Iter 4: RMS(Cart)= 0.0000015509 RMS(Int)= 0.0000012760 Iter 5: RMS(Cart)= 0.0000001458 RMS(Int)= 0.0000001193 Iter 6: RMS(Cart)= 0.0000000152 RMS(Int)= 0.0000000141 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0044419931 0.0000050000 NO RMS gradient 0.0010931750 0.0001000000 NO MAX gradient 0.0051604852 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1148618928 0.0040000000 NO ........................................................ Max(Bonds) 0.0052 Max(Angles) 0.71 Max(Dihed) 6.58 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0805 -0.000131 -0.0008 1.0797 2. B(C 2,C 0) 1.4323 -0.000698 -0.0005 1.4318 3. B(C 3,C 2) 1.4813 0.000659 -0.0011 1.4801 4. B(O 4,C 3) 1.2323 -0.000314 0.0003 1.2325 5. B(N 5,C 3) 1.3458 -0.000191 0.0002 1.3460 6. B(H 6,N 5) 1.0037 0.000065 -0.0001 1.0037 7. B(H 7,N 5) 1.0063 0.000117 -0.0002 1.0061 8. B(C 8,C 0) 1.4037 0.000183 -0.0052 1.3985 9. B(C 9,C 8) 1.3592 -0.000750 0.0028 1.3620 10. B(C 10,C 2) 1.3611 0.000038 0.0001 1.3613 11. B(N 11,C 10) 1.3619 0.000544 -0.0012 1.3607 12. B(N 11,C 9) 1.3915 0.000039 0.0015 1.3931 13. B(C 12,N 11) 1.4527 0.000151 -0.0015 1.4512 14. B(H 13,C 10) 1.0820 -0.000006 -0.0003 1.0818 15. B(H 14,C 8) 1.0850 0.000048 -0.0004 1.0846 16. B(H 15,C 9) 1.0785 0.000031 -0.0002 1.0784 17. B(C 16,C 12) 1.4999 0.000108 -0.0008 1.4991 18. B(H 17,C 12) 1.0963 0.000070 0.0001 1.0964 19. B(H 18,C 12) 1.0941 0.000128 -0.0004 1.0937 20. B(C 19,C 16) 1.3920 0.000109 -0.0009 1.3910 21. B(C 20,C 19) 1.3834 0.000106 0.0003 1.3837 22. B(C 21,C 20) 1.3859 -0.000103 -0.0000 1.3859 23. B(C 22,C 21) 1.3844 0.000038 0.0006 1.3850 24. B(C 23,C 22) 1.3865 -0.000118 -0.0002 1.3864 25. B(C 23,C 16) 1.3898 0.000122 0.0000 1.3898 26. B(H 24,C 23) 1.0823 -0.000067 0.0005 1.0828 27. B(H 25,C 19) 1.0850 0.000022 -0.0001 1.0849 28. B(H 26,C 20) 1.0838 -0.000024 -0.0000 1.0838 29. B(H 27,C 21) 1.0840 0.000025 -0.0000 1.0839 30. B(H 28,C 22) 1.0838 -0.000001 -0.0000 1.0838 31. A(H 1,C 0,C 2) 120.39 0.000524 -0.06 120.33 32. A(C 2,C 0,C 8) 116.14 -0.000620 0.67 116.81 33. A(H 1,C 0,C 8) 121.23 -0.000754 0.55 121.78 34. A(C 0,C 2,C 10) 119.03 0.000467 -0.20 118.83 35. A(C 0,C 2,C 3) 118.82 -0.000246 0.09 118.91 36. A(C 3,C 2,C 10) 122.12 -0.000215 0.06 122.19 37. A(C 2,C 3,O 4) 120.28 -0.000168 0.03 120.31 38. A(O 4,C 3,N 5) 120.69 0.000097 -0.02 120.68 39. A(C 2,C 3,N 5) 119.03 0.000072 -0.01 119.02 40. A(C 3,N 5,H 7) 118.20 -0.000078 -0.00 118.20 41. A(C 3,N 5,H 6) 123.95 0.000155 -0.02 123.93 42. A(H 6,N 5,H 7) 117.84 -0.000078 0.03 117.87 43. A(C 0,C 8,H 14) 120.69 0.000133 -0.15 120.54 44. A(C 9,C 8,H 14) 117.40 -0.000455 0.22 117.62 45. A(C 0,C 8,C 9) 121.76 0.000291 -0.02 121.74 46. A(C 8,C 9,N 11) 119.62 0.000124 -0.14 119.48 47. A(N 11,C 9,H 15) 116.57 -0.000192 0.08 116.66 48. A(C 8,C 9,H 15) 123.67 0.000044 0.08 123.76 49. A(C 2,C 10,N 11) 122.35 -0.000340 0.12 122.47 50. A(N 11,C 10,H 13) 114.20 0.000172 0.02 114.22 51. A(C 2,C 10,H 13) 123.44 0.000165 -0.13 123.32 52. A(C 10,N 11,C 12) 117.41 -0.000155 0.30 117.71 53. A(C 9,N 11,C 12) 123.50 0.000685 -0.71 122.79 54. A(C 9,N 11,C 10) 118.17 -0.000461 0.32 118.50 55. A(H 17,C 12,H 18) 105.95 -0.000066 0.09 106.04 56. A(C 16,C 12,H 18) 106.99 -0.000259 0.18 107.18 57. A(N 11,C 12,H 18) 107.05 0.000030 0.06 107.11 58. A(C 16,C 12,H 17) 109.03 -0.000085 0.17 109.20 59. A(N 11,C 12,H 17) 108.43 -0.000320 0.29 108.72 60. A(N 11,C 12,C 16) 118.67 0.000638 -0.71 117.96 61. A(C 12,C 16,C 19) 116.95 -0.000269 0.46 117.41 62. A(C 19,C 16,C 23) 118.39 -0.000211 0.12 118.51 63. A(C 12,C 16,C 23) 124.46 0.000494 -0.60 123.86 64. A(C 20,C 19,H 25) 119.64 0.000052 -0.00 119.64 65. A(C 16,C 19,H 25) 119.30 -0.000149 0.09 119.39 66. A(C 16,C 19,C 20) 121.06 0.000097 -0.09 120.97 67. A(C 21,C 20,H 26) 120.19 -0.000012 -0.04 120.15 68. A(C 19,C 20,H 26) 119.72 0.000048 0.01 119.74 69. A(C 19,C 20,C 21) 120.08 -0.000037 0.03 120.11 70. A(C 22,C 21,H 27) 120.36 0.000018 -0.03 120.33 71. A(C 20,C 21,H 27) 120.27 -0.000040 0.00 120.27 72. A(C 20,C 21,C 22) 119.36 0.000021 0.03 119.40 73. A(C 23,C 22,H 28) 119.47 -0.000011 0.09 119.55 74. A(C 21,C 22,H 28) 120.08 0.000018 -0.03 120.05 75. A(C 21,C 22,C 23) 120.45 -0.000008 -0.06 120.39 76. A(C 22,C 23,H 24) 119.12 -0.000079 0.10 119.22 77. A(C 16,C 23,H 24) 120.23 -0.000059 -0.07 120.16 78. A(C 16,C 23,C 22) 120.63 0.000132 -0.02 120.61 79. D(C 10,C 2,C 0,C 8) 13.11 0.001742 -2.25 10.86 80. D(C 3,C 2,C 0,C 8) -164.97 0.001539 -2.11 -167.08 81. D(C 3,C 2,C 0,H 1) 31.82 0.004781 -6.07 25.75 82. D(C 10,C 2,C 0,H 1) -150.11 0.004984 -6.21 -156.31 83. D(N 5,C 3,C 2,C 10) 0.45 0.000279 -0.60 -0.15 84. D(O 4,C 3,C 2,C 10) -179.73 0.000298 -0.62 -180.35 85. D(N 5,C 3,C 2,C 0) 178.46 0.000502 -0.72 177.75 86. D(O 4,C 3,C 2,C 0) -1.71 0.000522 -0.73 -2.44 87. D(H 7,N 5,C 3,O 4) -0.07 0.000147 -0.20 -0.28 88. D(H 6,N 5,C 3,O 4) 179.44 0.000017 -0.04 179.41 89. D(H 7,N 5,C 3,C 2) 179.75 0.000166 -0.22 179.53 90. D(H 6,N 5,C 3,C 2) -0.73 0.000036 -0.05 -0.78 91. D(C 9,C 8,C 0,C 2) -11.01 -0.001612 2.07 -8.93 92. D(C 9,C 8,C 0,H 1) 152.05 -0.004652 5.91 157.96 93. D(H 14,C 8,C 0,H 1) -32.42 -0.005160 6.58 -25.84 94. D(H 14,C 8,C 0,C 2) 164.52 -0.002121 2.74 167.26 95. D(H 15,C 9,C 8,H 14) -3.39 0.000340 -0.44 -3.84 96. D(N 11,C 9,C 8,H 14) -179.06 0.000746 -0.97 -180.03 97. D(N 11,C 9,C 8,C 0) -3.40 0.000278 -0.34 -3.73 98. D(H 15,C 9,C 8,C 0) 172.27 -0.000129 0.19 172.46 99. D(H 13,C 10,C 2,C 3) -2.02 -0.000191 0.29 -1.73 100. D(H 13,C 10,C 2,C 0) 179.97 -0.000401 0.39 180.37 101. D(N 11,C 10,C 2,C 3) 177.15 -0.000413 0.65 177.79 102. D(N 11,C 10,C 2,C 0) -0.86 -0.000623 0.75 -0.11 103. D(C 9,N 11,C 10,H 13) 165.34 -0.000956 1.44 166.78 104. D(C 9,N 11,C 10,C 2) -13.89 -0.000753 1.09 -12.80 105. D(C 12,N 11,C 9,H 15) 8.75 0.001702 -2.35 6.40 106. D(C 12,N 11,C 9,C 8) -175.28 0.001333 -1.86 -177.14 107. D(C 10,N 11,C 9,H 15) -159.99 0.001310 -1.81 -161.81 108. D(C 12,N 11,C 10,C 2) 176.68 -0.001221 1.72 178.39 109. D(C 10,N 11,C 9,C 8) 15.98 0.000940 -1.32 14.66 110. D(C 12,N 11,C 10,H 13) -4.09 -0.001423 2.06 -2.03 111. D(H 18,C 12,N 11,C 10) -41.89 -0.001882 2.62 -39.27 112. D(H 18,C 12,N 11,C 9) 149.29 -0.002239 3.16 152.45 113. D(H 17,C 12,N 11,C 10) 72.01 -0.002098 2.89 74.90 114. D(H 17,C 12,N 11,C 9) -96.81 -0.002455 3.43 -93.38 115. D(C 16,C 12,N 11,C 10) -162.96 -0.002000 2.83 -160.13 116. D(C 16,C 12,N 11,C 9) 28.22 -0.002356 3.37 31.58 117. D(C 23,C 16,C 12,H 18) -93.37 -0.001870 2.49 -90.89 118. D(C 23,C 16,C 12,H 17) 152.47 -0.001618 2.21 154.68 119. D(C 23,C 16,C 12,N 11) 27.73 -0.001606 2.22 29.95 120. D(C 19,C 16,C 12,H 18) 81.42 -0.001702 2.32 83.75 121. D(C 19,C 16,C 12,H 17) -32.74 -0.001450 2.05 -30.69 122. D(C 19,C 16,C 12,N 11) -157.48 -0.001438 2.06 -155.42 123. D(H 25,C 19,C 16,C 23) 179.41 -0.000128 0.18 179.59 124. D(H 25,C 19,C 16,C 12) 4.29 -0.000325 0.37 4.67 125. D(C 20,C 19,C 16,C 23) -0.66 -0.000138 0.20 -0.46 126. D(C 20,C 19,C 16,C 12) -175.78 -0.000334 0.40 -175.39 127. D(H 26,C 20,C 19,H 25) -0.09 -0.000008 0.01 -0.08 128. D(H 26,C 20,C 19,C 16) 179.98 0.000002 -0.01 179.97 129. D(C 21,C 20,C 19,H 25) 179.39 -0.000034 0.05 179.45 130. D(C 21,C 20,C 19,C 16) -0.53 -0.000024 0.03 -0.50 131. D(H 27,C 21,C 20,H 26) 0.33 0.000067 -0.09 0.24 132. D(H 27,C 21,C 20,C 19) -179.15 0.000093 -0.13 -179.29 133. D(C 22,C 21,C 20,H 26) -179.46 0.000136 -0.19 -179.65 134. D(C 22,C 21,C 20,C 19) 1.06 0.000162 -0.24 0.83 135. D(H 28,C 22,C 21,H 27) -0.61 -0.000082 0.13 -0.48 136. D(H 28,C 22,C 21,C 20) 179.18 -0.000151 0.23 179.40 137. D(C 23,C 22,C 21,H 27) 179.82 -0.000066 0.10 179.92 138. D(C 23,C 22,C 21,C 20) -0.39 -0.000136 0.20 -0.19 139. D(H 24,C 23,C 16,C 12) -2.27 0.000583 -0.75 -3.02 140. D(C 22,C 23,C 16,C 19) 1.33 0.000166 -0.23 1.10 141. D(C 22,C 23,C 16,C 12) 176.06 0.000335 -0.38 175.68 142. D(H 24,C 23,C 22,H 28) -2.05 -0.000263 0.37 -1.68 143. D(H 24,C 23,C 22,C 21) 177.52 -0.000278 0.39 177.91 144. D(C 16,C 23,C 22,H 28) 179.61 -0.000017 0.01 179.62 145. D(C 16,C 23,C 22,C 21) -0.82 -0.000033 0.04 -0.79 146. D(H 24,C 23,C 16,C 19) -176.99 0.000414 -0.60 -177.59 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.086193 0.143262 -0.070880 H -0.022406 -0.860972 -0.452371 C -0.881988 1.146754 -0.396375 C -2.260665 0.728133 -0.735246 O -2.554239 -0.468104 -0.779820 N -3.183950 1.672025 -0.996741 H -3.000921 2.658390 -0.966257 H -4.115339 1.373561 -1.232728 C 1.281043 0.584971 0.506357 C 1.592456 1.908517 0.585184 C -0.514047 2.456256 -0.342903 N 0.739939 2.848531 0.010749 C 1.030872 4.270216 -0.000796 H -1.187391 3.272378 -0.568251 H 1.966028 -0.120669 0.963702 H 2.443754 2.292838 1.124118 C 2.467699 4.693049 -0.064994 H 0.557313 4.733446 0.872898 H 0.530085 4.693948 -0.875981 C 2.788236 5.950459 0.436115 C 4.072747 6.453587 0.328457 C 5.066273 5.699832 -0.276041 C 4.756436 4.449376 -0.784651 C 3.465711 3.952740 -0.687471 H 3.236540 2.987663 -1.121591 H 2.018517 6.543372 0.918814 H 4.300314 7.436011 0.725499 H 6.076033 6.086614 -0.351484 H 5.522966 3.854954 -1.268135 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.162882 0.270726 -0.133943 1 H 1.0000 0 1.008 -0.042341 -1.627001 -0.854856 2 C 6.0000 0 12.011 -1.666716 2.167052 -0.749040 3 C 6.0000 0 12.011 -4.272037 1.375972 -1.389413 4 O 8.0000 0 15.999 -4.826811 -0.884588 -1.473646 5 N 7.0000 0 14.007 -6.016794 3.159670 -1.883567 6 H 1.0000 0 1.008 -5.670920 5.023629 -1.825961 7 H 1.0000 0 1.008 -7.776864 2.595654 -2.329518 8 C 6.0000 0 12.011 2.420821 1.105434 0.956877 9 C 6.0000 0 12.011 3.009306 3.606575 1.105838 10 C 6.0000 0 12.011 -0.971408 4.641652 -0.647993 11 N 7.0000 0 14.007 1.398282 5.382943 0.020312 12 C 6.0000 0 12.011 1.948066 8.069538 -0.001504 13 H 1.0000 0 1.008 -2.243844 6.183898 -1.073838 14 H 1.0000 0 1.008 3.715255 -0.228031 1.821132 15 H 1.0000 0 1.008 4.618027 4.332835 2.124275 16 C 6.0000 0 12.011 4.663275 8.868576 -0.122821 17 H 1.0000 0 1.008 1.053168 8.944917 1.649539 18 H 1.0000 0 1.008 1.001716 8.870276 -1.655363 19 C 6.0000 0 12.011 5.269002 11.244738 0.824139 20 C 6.0000 0 12.011 7.696376 12.195513 0.620695 21 C 6.0000 0 12.011 9.573869 10.771122 -0.521642 22 C 6.0000 0 12.011 8.988362 8.408102 -1.482776 23 C 6.0000 0 12.011 6.549244 7.469597 -1.299132 24 H 1.0000 0 1.008 6.116175 5.645865 -2.119500 25 H 1.0000 0 1.008 3.814445 12.365181 1.736307 26 H 1.0000 0 1.008 8.126416 14.052025 1.370995 27 H 1.0000 0 1.008 11.482038 11.502033 -0.664209 28 H 1.0000 0 1.008 10.436894 7.284807 -2.396428 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079728717662 0.00000000 0.00000000 C 1 2 0 1.431893778708 120.23112546 0.00000000 C 3 1 2 1.480143735752 118.92328004 25.75092856 O 4 3 1 1.232539803082 120.30693149 357.55398226 N 4 3 1 1.346019606445 119.01658106 177.74521704 H 6 4 3 1.003665548039 123.92939670 359.21544591 H 6 4 3 1.006109282336 118.19907596 179.53057718 C 1 2 3 1.398561833291 121.70230388 193.51196063 C 9 1 2 1.361972082849 121.74582470 157.99343890 C 3 1 2 1.361262606401 118.84731091 203.71948710 N 11 3 1 1.360672384845 122.45541561 359.88777907 C 12 11 3 1.451193923657 117.71826123 178.39443319 H 11 3 1 1.081771058868 123.32024916 180.36075158 H 9 1 2 1.084571487617 120.53986771 334.18542175 H 10 9 1 1.078360181134 123.76359221 172.47006843 C 13 12 11 1.499126281681 117.95677618 199.86174213 H 13 12 11 1.096441030115 108.72144552 74.89899461 H 13 12 11 1.093747878739 107.10412938 320.73242581 C 17 13 12 1.391019782594 117.41233825 204.58003741 C 20 17 13 1.383726001712 120.96816417 184.61350150 C 21 20 17 1.385878721565 120.11050030 359.49904014 C 22 21 20 1.385035582773 119.39572146 0.82562014 C 23 22 21 1.386384908516 120.39399789 359.81180422 H 24 23 22 1.082752547529 119.22483266 177.91303270 H 20 17 13 1.084900584149 119.39410876 4.66574950 H 21 20 17 1.083782948713 119.73670981 179.96922058 H 22 21 20 1.083930706412 120.27304950 180.71328769 H 23 22 21 1.083818908481 120.05027960 179.40423344 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.040391575311 0.00000000 0.00000000 C 1 2 0 2.705887094625 120.23112546 0.00000000 C 3 1 2 2.797066299411 118.92328004 25.75092856 O 4 3 1 2.329162676983 120.30693149 357.55398226 N 4 3 1 2.543608427070 119.01658106 177.74521704 H 6 4 3 1.896653015845 123.92939670 359.21544591 H 6 4 3 1.901271004412 118.19907596 179.53057718 C 1 2 3 2.642898846276 121.70230388 193.51196063 C 9 1 2 2.573754238631 121.74582470 157.99343890 C 3 1 2 2.572413522446 118.84731091 203.71948710 N 11 3 1 2.571298165346 122.45541561 359.88777907 C 12 11 3 2.742359082922 117.71826123 178.39443319 H 11 3 1 2.044251040862 123.32024916 180.36075158 H 9 1 2 2.049543084256 120.53986771 334.18542175 H 10 9 1 2.037805416070 123.76359221 172.47006843 C 13 12 11 2.832938112541 117.95677618 199.86174213 H 13 12 11 2.071973268911 108.72144552 74.89899461 H 13 12 11 2.066883950375 107.10412938 320.73242581 C 17 13 12 2.628646435969 117.41233825 204.58003741 C 20 17 13 2.614863187622 120.96816417 184.61350150 C 21 20 17 2.618931238588 120.11050030 359.49904014 C 22 21 20 2.617337937176 119.39572146 0.82562014 C 23 22 21 2.619887793297 120.39399789 359.81180422 H 24 23 22 2.046105785635 119.22483266 177.91303270 H 20 17 13 2.050164986573 119.39410876 4.66574950 H 21 20 17 2.048052961681 119.73670981 179.96922058 H 22 21 20 2.048332183267 120.27304950 180.71328769 H 23 22 21 2.048120915794 120.05027960 179.40423344 ************************************************************ * 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 ... 7.758e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33527 ( 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 ... 33527 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 119.06 (52.22%) Average number of basis functions per batch ... 301.61 (52.55%) Average number of large shells per batch ... 84.25 (70.76%) Average number of large basis fcns per batch ... 217.32 (72.05%) Maximum spatial batch extension ... 15.65, 13.78, 18.04 au Average spatial batch extension ... 0.37, 0.34, 0.52 au Time for grid setup = 0.178 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12306 ( 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 ... 12306 Total number of batches ... 205 Average number of points per batch ... 60 Average number of grid points per atom ... 424 Average number of shells per batch ... 125.33 (54.97%) Average number of basis functions per batch ... 318.00 (55.40%) Average number of large shells per batch ... 90.26 (72.02%) Average number of large basis fcns per batch ... 234.48 (73.74%) Maximum spatial batch extension ... 12.17, 13.66, 24.07 au Average spatial batch extension ... 0.50, 0.43, 0.86 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15537 ( 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 ... 15537 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 123.24 (54.05%) Average number of basis functions per batch ... 312.21 (54.39%) Average number of large shells per batch ... 87.73 (71.18%) Average number of large basis fcns per batch ... 226.88 (72.67%) Maximum spatial batch extension ... 13.14, 14.91, 23.85 au Average spatial batch extension ... 0.44, 0.42, 0.74 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29206 ( 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 ... 29206 Total number of batches ... 471 Average number of points per batch ... 62 Average number of grid points per atom ... 1007 Average number of shells per batch ... 119.60 (52.46%) Average number of basis functions per batch ... 303.03 (52.79%) Average number of large shells per batch ... 85.32 (71.34%) Average number of large basis fcns per batch ... 220.82 (72.87%) Maximum spatial batch extension ... 15.97, 12.95, 26.22 au Average spatial batch extension ... 0.41, 0.35, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.597 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 890 GEPOL Volume ... 1733.4252 GEPOL Surface-area ... 906.3940 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7061684391 0.000000000000 0.00583693 0.00005883 0.0102346 0.012695134 1 -686.7085058875 -0.002337448334 0.00476869 0.00005943 0.0091977 0.011461885 2 -686.7123253688 -0.003819481312 0.00741151 0.00009298 0.0073765 0.009194073 3 -686.7167383724 -0.004413003629 0.01188239 0.00014593 0.0044371 0.005524337 *** 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 -686.71924818 -0.0025098076 0.000199 0.000199 0.000824 0.000009 *** Restarting incremental Fock matrix formation *** 5 -686.71925056 -0.0000023802 0.000198 0.003154 0.002043 0.000020 6 -686.71924958 0.0000009773 0.000233 0.000549 0.000342 0.000004 7 -686.71925215 -0.0000025673 0.000052 0.001076 0.000525 0.000006 8 -686.71925222 -0.0000000687 0.000057 0.000711 0.000122 0.000002 9 -686.71925237 -0.0000001531 0.000019 0.000168 0.000382 0.000004 10 -686.71925239 -0.0000000203 0.000009 0.000026 0.000092 0.000001 11 -686.71925241 -0.0000000130 0.000006 0.000018 0.000139 0.000001 12 -686.71925240 0.0000000088 0.000004 0.000008 0.000044 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127633 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127633 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4401 Average number of shells per batch ... 110.15 (48.31%) Average number of basis functions per batch ... 277.00 (48.26%) Average number of large shells per batch ... 77.01 (69.91%) Average number of large basis fcns per batch ... 197.02 (71.13%) Maximum spatial batch extension ... 13.79, 13.58, 21.64 au Average spatial batch extension ... 0.24, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000059557 Integrated number of electrons ... 112.999818514 Previous integrated no of electrons ... 112.996685555 Old exchange energy = -10.864511893 Eh New exchange energy = -10.864461951 Eh Exchange energy change after final integration = 0.000049942 Eh Total energy after final integration = -686.719142915 Eh Final COS-X integration done in = 13.218 sec Total Energy : -686.71914292 Eh -18686.57789 eV Last Energy change ... -1.8343e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3878e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759803 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009803 Total SCF time: 0 days 0 hours 2 min 2 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.719142915043 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.004754010 -0.002836702 0.006733428 2 H : 0.004217586 0.002565175 -0.007529177 3 C : 0.001869013 0.000107925 0.000060727 4 C : -0.001606201 -0.000334291 0.001942959 5 O : -0.000012333 0.000464465 0.000141465 6 N : 0.000478771 -0.000189585 -0.000556195 7 H : 0.000007458 0.000039869 -0.000221619 8 H : -0.000030164 -0.000053610 0.000034200 9 C : 0.001335763 0.000200893 -0.002608060 10 C : 0.002543783 -0.000734311 -0.005150599 11 C : -0.001086420 0.000455976 0.000304244 12 N : -0.000879726 0.000294975 0.001629683 13 C : 0.001647426 -0.001359358 -0.001959767 14 H : -0.000429954 -0.000053947 0.001022401 15 H : -0.001680894 0.000457181 0.003244217 16 H : -0.000848203 -0.000028683 0.001430749 17 C : -0.000566865 0.000448473 0.000759960 18 H : -0.001586988 -0.000759672 -0.000466700 19 H : 0.001410463 0.001196371 -0.000388320 20 C : -0.000350810 0.000757713 -0.001761023 21 C : -0.000321601 0.000000436 -0.000105739 22 C : 0.000279265 0.000285916 0.000041430 23 C : -0.000045669 -0.000318052 -0.000192011 24 C : 0.000740048 -0.000866726 0.002654091 25 H : -0.000012336 0.000327707 -0.000718063 26 H : -0.000010646 0.000071223 -0.000124682 27 H : 0.000013333 0.000029846 -0.000101824 28 H : 0.000056630 -0.000035013 0.000218102 29 H : 0.000035150 0.000096270 0.000042929 Difference to translation invariance: : 0.0004118669 0.0002304644 -0.0016231941 Norm of the cartesian gradient ... 0.0161948161 RMS gradient ... 0.0017362665 MAX gradient ... 0.0075291772 ------- TIMINGS ------- Total SCF gradient time ... 23.917 sec One electron gradient .... 0.300 sec ( 1.3%) Prescreening matrices .... 0.243 sec ( 1.0%) RI-J Coulomb gradient .... 2.070 sec ( 8.7%) COSX gradient .... 13.133 sec ( 54.9%) XC gradient .... 5.470 sec ( 22.9%) CPCM gradient .... 1.956 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.928 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.719142915 Eh Current gradient norm .... 0.016194816 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 .... 0.785945285 Lowest eigenvalues of augmented Hessian: -0.008802594 0.008766059 0.011468717 0.013828556 0.015756333 Length of the computed step .... 0.786690964 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.008803 iter: 1 x= -0.014848 g= 87.481818 f(x)= 0.528883 iter: 2 x= -0.021970 g= 30.052327 f(x)= 0.214013 iter: 3 x= -0.028259 g= 12.148280 f(x)= 0.076405 iter: 4 x= -0.031336 g= 6.529893 f(x)= 0.020091 iter: 5 x= -0.031824 g= 5.023074 f(x)= 0.002453 iter: 6 x= -0.031834 g= 4.828031 f(x)= 0.000048 iter: 7 x= -0.031834 g= 4.824162 f(x)= 0.000000 iter: 8 x= -0.031834 g= 4.824161 f(x)= 0.000000 The output lambda is .... -0.031834 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1077858121 RMS(Int)= 0.7337507124 Iter 1: RMS(Cart)= 0.0037975965 RMS(Int)= 0.0016522423 Iter 2: RMS(Cart)= 0.0002540455 RMS(Int)= 0.0001042280 Iter 3: RMS(Cart)= 0.0000188632 RMS(Int)= 0.0000109985 Iter 4: RMS(Cart)= 0.0000015427 RMS(Int)= 0.0000010259 Iter 5: RMS(Cart)= 0.0000001299 RMS(Int)= 0.0000000952 Iter 6: RMS(Cart)= 0.0000000121 RMS(Int)= 0.0000000102 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0038007596 0.0000050000 NO RMS gradient 0.0009422544 0.0001000000 NO MAX gradient 0.0041825275 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1078153520 0.0040000000 NO ........................................................ Max(Bonds) 0.0046 Max(Angles) 0.85 Max(Dihed) 6.18 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(H 1,C 0) 1.0797 -0.000178 -0.0004 1.0793 2. B(C 2,C 0) 1.4319 -0.000563 -0.0000 1.4319 3. B(C 3,C 2) 1.4801 0.000804 -0.0020 1.4781 4. B(O 4,C 3) 1.2325 -0.000462 0.0005 1.2330 5. B(N 5,C 3) 1.3460 -0.000270 0.0004 1.3465 6. B(H 6,N 5) 1.0037 0.000050 -0.0001 1.0036 7. B(H 7,N 5) 1.0061 0.000033 -0.0001 1.0060 8. B(C 8,C 0) 1.3986 0.000030 -0.0046 1.3940 9. B(C 9,C 8) 1.3620 -0.000315 0.0024 1.3644 10. B(C 10,C 2) 1.3613 -0.000167 0.0004 1.3617 11. B(N 11,C 10) 1.3607 0.000604 -0.0017 1.3590 12. B(N 11,C 9) 1.3930 -0.000028 0.0016 1.3946 13. B(C 12,N 11) 1.4512 -0.000148 -0.0008 1.4504 14. B(H 13,C 10) 1.0818 0.000012 -0.0003 1.0815 15. B(H 14,C 8) 1.0846 0.000027 -0.0004 1.0842 16. B(H 15,C 9) 1.0784 0.000052 -0.0003 1.0781 17. B(C 16,C 12) 1.4991 -0.000061 -0.0004 1.4988 18. B(H 17,C 12) 1.0964 0.000036 0.0001 1.0966 19. B(H 18,C 12) 1.0937 0.000083 -0.0004 1.0934 20. B(C 19,C 16) 1.3910 -0.000005 -0.0007 1.3903 21. B(C 20,C 19) 1.3837 -0.000023 0.0005 1.3842 22. B(C 21,C 20) 1.3859 0.000052 -0.0002 1.3857 23. B(C 22,C 21) 1.3850 0.000148 0.0003 1.3854 24. B(C 23,C 22) 1.3864 0.000011 -0.0003 1.3861 25. B(C 23,C 16) 1.3898 0.000125 -0.0000 1.3898 26. B(H 24,C 23) 1.0828 0.000018 0.0003 1.0831 27. B(H 25,C 19) 1.0849 -0.000020 0.0000 1.0849 28. B(H 26,C 20) 1.0838 -0.000028 0.0000 1.0838 29. B(H 27,C 21) 1.0839 0.000016 -0.0000 1.0839 30. B(H 28,C 22) 1.0838 -0.000036 0.0001 1.0839 31. A(H 1,C 0,C 2) 120.23 0.000273 -0.15 120.08 32. A(C 2,C 0,C 8) 116.75 -0.000249 0.50 117.26 33. A(H 1,C 0,C 8) 121.70 -0.000532 0.43 122.13 34. A(C 0,C 2,C 10) 118.85 0.000222 -0.17 118.68 35. A(C 0,C 2,C 3) 118.92 0.000203 -0.00 118.92 36. A(C 3,C 2,C 10) 122.20 -0.000425 0.14 122.34 37. A(C 2,C 3,O 4) 120.31 0.000186 -0.04 120.26 38. A(O 4,C 3,N 5) 120.68 -0.000061 0.01 120.68 39. A(C 2,C 3,N 5) 119.02 -0.000125 0.04 119.05 40. A(C 3,N 5,H 7) 118.20 -0.000066 0.01 118.20 41. A(C 3,N 5,H 6) 123.93 0.000086 -0.02 123.91 42. A(H 6,N 5,H 7) 117.87 -0.000021 0.02 117.89 43. A(C 0,C 8,H 14) 120.54 -0.000012 -0.10 120.44 44. A(C 9,C 8,H 14) 117.61 -0.000155 0.17 117.78 45. A(C 0,C 8,C 9) 121.75 0.000139 -0.02 121.73 46. A(C 8,C 9,N 11) 119.47 0.000003 -0.11 119.36 47. A(N 11,C 9,H 15) 116.66 0.000100 0.02 116.68 48. A(C 8,C 9,H 15) 123.76 -0.000124 0.12 123.89 49. A(C 2,C 10,N 11) 122.46 -0.000161 0.10 122.55 50. A(N 11,C 10,H 13) 114.22 0.000227 -0.02 114.20 51. A(C 2,C 10,H 13) 123.32 -0.000067 -0.07 123.25 52. A(C 10,N 11,C 12) 117.72 -0.000624 0.43 118.15 53. A(C 9,N 11,C 12) 122.80 0.001038 -0.83 121.96 54. A(C 9,N 11,C 10) 118.47 -0.000354 0.32 118.78 55. A(H 17,C 12,H 18) 106.03 -0.000058 0.14 106.17 56. A(C 16,C 12,H 18) 107.18 -0.000448 0.28 107.45 57. A(N 11,C 12,H 18) 107.10 -0.000018 0.06 107.16 58. A(C 16,C 12,H 17) 109.20 -0.000179 0.18 109.38 59. A(N 11,C 12,H 17) 108.72 -0.000372 0.29 109.01 60. A(N 11,C 12,C 16) 117.96 0.000985 -0.85 117.10 61. A(C 12,C 16,C 19) 117.41 -0.000394 0.49 117.90 62. A(C 19,C 16,C 23) 118.51 -0.000267 0.15 118.67 63. A(C 12,C 16,C 23) 123.86 0.000664 -0.65 123.21 64. A(C 20,C 19,H 25) 119.64 -0.000094 0.04 119.67 65. A(C 16,C 19,H 25) 119.39 -0.000009 0.06 119.45 66. A(C 16,C 19,C 20) 120.97 0.000104 -0.10 120.87 67. A(C 21,C 20,H 26) 120.15 -0.000151 0.00 120.15 68. A(C 19,C 20,H 26) 119.74 0.000001 0.02 119.75 69. A(C 19,C 20,C 21) 120.11 0.000149 -0.02 120.09 70. A(C 22,C 21,H 27) 120.33 0.000091 -0.05 120.28 71. A(C 20,C 21,H 27) 120.27 0.000084 -0.03 120.25 72. A(C 20,C 21,C 22) 119.40 -0.000176 0.07 119.47 73. A(C 23,C 22,H 28) 119.55 0.000076 0.06 119.61 74. A(C 21,C 22,H 28) 120.05 -0.000027 -0.01 120.04 75. A(C 21,C 22,C 23) 120.39 -0.000050 -0.04 120.35 76. A(C 22,C 23,H 24) 119.22 -0.000258 0.15 119.38 77. A(C 16,C 23,H 24) 120.16 0.000016 -0.08 120.08 78. A(C 16,C 23,C 22) 120.61 0.000237 -0.06 120.54 79. D(C 10,C 2,C 0,C 8) 10.86 0.001372 -1.97 8.89 80. D(C 3,C 2,C 0,C 8) -167.11 0.001380 -2.10 -169.21 81. D(C 3,C 2,C 0,H 1) 25.75 0.003899 -5.79 19.96 82. D(C 10,C 2,C 0,H 1) -156.28 0.003891 -5.66 -161.94 83. D(N 5,C 3,C 2,C 10) -0.15 0.000406 -0.79 -0.94 84. D(O 4,C 3,C 2,C 10) 179.66 0.000407 -0.79 178.87 85. D(N 5,C 3,C 2,C 0) 177.75 0.000413 -0.63 177.12 86. D(O 4,C 3,C 2,C 0) -2.45 0.000413 -0.62 -3.07 87. D(H 7,N 5,C 3,O 4) -0.28 0.000166 -0.26 -0.54 88. D(H 6,N 5,C 3,O 4) 179.41 0.000065 -0.12 179.29 89. D(H 7,N 5,C 3,C 2) 179.53 0.000166 -0.25 179.28 90. D(H 6,N 5,C 3,C 2) -0.78 0.000066 -0.11 -0.89 91. D(C 9,C 8,C 0,C 2) -8.94 -0.001221 1.79 -7.15 92. D(C 9,C 8,C 0,H 1) 157.99 -0.003669 5.40 163.40 93. D(H 14,C 8,C 0,H 1) -25.81 -0.004183 6.18 -19.64 94. D(H 14,C 8,C 0,C 2) 167.25 -0.001735 2.56 169.81 95. D(H 15,C 9,C 8,H 14) -3.83 0.000156 -0.25 -4.08 96. D(N 11,C 9,C 8,H 14) 179.98 0.000538 -0.80 179.19 97. D(N 11,C 9,C 8,C 0) -3.72 0.000043 -0.06 -3.77 98. D(H 15,C 9,C 8,C 0) 172.47 -0.000338 0.50 172.97 99. D(H 13,C 10,C 2,C 3) -1.74 -0.000122 0.18 -1.56 100. D(H 13,C 10,C 2,C 0) -179.64 -0.000128 -0.01 -179.64 101. D(N 11,C 10,C 2,C 3) 177.79 -0.000398 0.67 178.45 102. D(N 11,C 10,C 2,C 0) -0.11 -0.000404 0.48 0.37 103. D(C 9,N 11,C 10,H 13) 166.76 -0.001028 1.76 168.52 104. D(C 9,N 11,C 10,C 2) -12.80 -0.000774 1.30 -11.51 105. D(C 12,N 11,C 9,H 15) 6.40 0.001572 -2.52 3.88 106. D(C 12,N 11,C 9,C 8) -177.14 0.001209 -2.00 -179.14 107. D(C 10,N 11,C 9,H 15) -161.80 0.001308 -2.04 -163.84 108. D(C 12,N 11,C 10,C 2) 178.39 -0.001222 1.89 180.29 109. D(C 10,N 11,C 9,C 8) 14.66 0.000945 -1.52 13.14 110. D(C 12,N 11,C 10,H 13) -2.04 -0.001476 2.35 0.31 111. D(H 18,C 12,N 11,C 10) -39.27 -0.001838 3.02 -36.25 112. D(H 18,C 12,N 11,C 9) 152.45 -0.002128 3.50 155.95 113. D(H 17,C 12,N 11,C 10) 74.90 -0.002096 3.35 78.25 114. D(H 17,C 12,N 11,C 9) -93.38 -0.002387 3.83 -89.55 115. D(C 16,C 12,N 11,C 10) -160.14 -0.001899 3.19 -156.94 116. D(C 16,C 12,N 11,C 9) 31.58 -0.002189 3.68 35.26 117. D(C 23,C 16,C 12,H 18) -90.88 -0.001692 2.55 -88.34 118. D(C 23,C 16,C 12,H 17) 154.68 -0.001301 2.16 156.84 119. D(C 23,C 16,C 12,N 11) 29.95 -0.001409 2.27 32.22 120. D(C 19,C 16,C 12,H 18) 83.75 -0.001680 2.62 86.37 121. D(C 19,C 16,C 12,H 17) -30.69 -0.001288 2.24 -28.46 122. D(C 19,C 16,C 12,N 11) -155.42 -0.001396 2.34 -153.08 123. D(H 25,C 19,C 16,C 23) 179.59 -0.000089 0.15 179.74 124. D(H 25,C 19,C 16,C 12) 4.67 -0.000154 0.13 4.80 125. D(C 20,C 19,C 16,C 23) -0.46 -0.000091 0.15 -0.31 126. D(C 20,C 19,C 16,C 12) -175.39 -0.000155 0.13 -175.25 127. D(H 26,C 20,C 19,H 25) -0.08 0.000001 -0.01 -0.09 128. D(H 26,C 20,C 19,C 16) 179.97 0.000002 -0.01 179.96 129. D(C 21,C 20,C 19,H 25) 179.45 -0.000057 0.09 179.54 130. D(C 21,C 20,C 19,C 16) -0.50 -0.000056 0.09 -0.41 131. D(H 27,C 21,C 20,H 26) 0.24 0.000062 -0.10 0.14 132. D(H 27,C 21,C 20,C 19) -179.29 0.000119 -0.20 -179.48 133. D(C 22,C 21,C 20,H 26) -179.65 0.000103 -0.16 -179.80 134. D(C 22,C 21,C 20,C 19) 0.83 0.000160 -0.26 0.57 135. D(H 28,C 22,C 21,H 27) -0.48 -0.000106 0.17 -0.31 136. D(H 28,C 22,C 21,C 20) 179.40 -0.000147 0.23 179.64 137. D(C 23,C 22,C 21,H 27) 179.92 -0.000078 0.13 180.05 138. D(C 23,C 22,C 21,C 20) -0.19 -0.000118 0.19 -0.00 139. D(H 24,C 23,C 16,C 12) -3.01 0.000398 -0.53 -3.55 140. D(C 22,C 23,C 16,C 19) 1.10 0.000134 -0.22 0.88 141. D(C 22,C 23,C 16,C 12) 175.68 0.000141 -0.13 175.54 142. D(H 24,C 23,C 22,H 28) -1.68 -0.000253 0.40 -1.28 143. D(H 24,C 23,C 22,C 21) 177.91 -0.000282 0.44 178.36 144. D(C 16,C 23,C 22,H 28) 179.62 -0.000003 0.01 179.62 145. D(C 16,C 23,C 22,C 21) -0.79 -0.000031 0.05 -0.73 146. D(H 24,C 23,C 16,C 19) -177.59 0.000390 -0.62 -178.21 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.090281 0.161137 0.003327 H -0.049797 -0.869784 -0.283851 C -0.867626 1.150572 -0.389030 C -2.225436 0.716072 -0.779431 O -2.506285 -0.483879 -0.820006 N -3.145496 1.648043 -1.092314 H -2.972781 2.636300 -1.065852 H -4.062239 1.337769 -1.366876 C 1.275373 0.614328 0.580861 C 1.584000 1.942145 0.637811 C -0.505104 2.462592 -0.351724 N 0.732514 2.868159 0.036163 C 1.014599 4.290812 0.046392 H -1.170492 3.269790 -0.626196 H 1.962038 -0.084285 1.045568 H 2.433371 2.339638 1.169660 C 2.452415 4.702572 -0.050887 H 0.568044 4.737175 0.942949 H 0.489416 4.729979 -0.806117 C 2.819085 5.922278 0.506548 C 4.107780 6.408028 0.367448 C 5.055758 5.673907 -0.327152 C 4.699271 4.458875 -0.889207 C 3.405158 3.979718 -0.758860 H 3.136549 3.040829 -1.227219 H 2.084287 6.499152 1.058197 H 4.373807 7.361446 0.808892 H 6.067810 6.047952 -0.430464 H 5.431910 3.879820 -1.439447 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.170607 0.304505 0.006287 1 H 1.0000 0 1.008 -0.094103 -1.643654 -0.536400 2 C 6.0000 0 12.011 -1.639575 2.174267 -0.735161 3 C 6.0000 0 12.011 -4.205465 1.353181 -1.472912 4 O 8.0000 0 15.999 -4.736193 -0.914399 -1.549587 5 N 7.0000 0 14.007 -5.944127 3.114350 -2.064175 6 H 1.0000 0 1.008 -5.617741 4.981885 -2.014169 7 H 1.0000 0 1.008 -7.676520 2.528016 -2.583021 8 C 6.0000 0 12.011 2.410105 1.160912 1.097668 9 C 6.0000 0 12.011 2.993327 3.670123 1.205288 10 C 6.0000 0 12.011 -0.954508 4.653624 -0.664662 11 N 7.0000 0 14.007 1.384250 5.420035 0.068338 12 C 6.0000 0 12.011 1.917315 8.108459 0.087668 13 H 1.0000 0 1.008 -2.211910 6.179008 -1.183339 14 H 1.0000 0 1.008 3.707714 -0.159275 1.975837 15 H 1.0000 0 1.008 4.598405 4.421274 2.210337 16 C 6.0000 0 12.011 4.634392 8.886572 -0.096162 17 H 1.0000 0 1.008 1.073448 8.951964 1.781916 18 H 1.0000 0 1.008 0.924861 8.938365 -1.523340 19 C 6.0000 0 12.011 5.327299 11.191483 0.957236 20 C 6.0000 0 12.011 7.762580 12.109417 0.694375 21 C 6.0000 0 12.011 9.553998 10.722131 -0.618228 22 C 6.0000 0 12.011 8.880336 8.426053 -1.680358 23 C 6.0000 0 12.011 6.434815 7.520577 -1.434038 24 H 1.0000 0 1.008 5.927220 5.746334 -2.319108 25 H 1.0000 0 1.008 3.938733 12.281618 1.999702 26 H 1.0000 0 1.008 8.265298 13.911117 1.528585 27 H 1.0000 0 1.008 11.466500 11.428972 -0.813460 28 H 1.0000 0 1.008 10.264822 7.331797 -2.720161 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079301603380 0.00000000 0.00000000 C 1 2 0 1.431960849377 120.01769592 0.00000000 C 3 1 2 1.478124767479 118.93090797 19.96242521 O 4 3 1 1.233047368265 120.26388618 356.93287065 N 4 3 1 1.346467744270 119.05218048 177.11744671 H 6 4 3 1.003585193290 123.90817443 359.10575685 H 6 4 3 1.006017813584 118.20451553 179.27976350 C 1 2 3 1.394048223212 122.07857396 189.66853812 C 9 1 2 1.364402033241 121.73285903 163.42215492 C 3 1 2 1.361693444514 118.69580866 198.09431954 N 11 3 1 1.358910456134 122.53733022 0.37908781 C 12 11 3 1.450385390077 118.15685781 180.29242110 H 11 3 1 1.081501858733 123.25676734 180.35753801 H 9 1 2 1.084214269523 120.43062447 340.38864425 H 10 9 1 1.078097461429 123.89085637 172.97275640 C 13 12 11 1.498773854950 117.10354465 203.05087112 H 13 12 11 1.096570565887 109.01618026 78.24773936 H 13 12 11 1.093369596071 107.16142244 323.75324712 C 17 13 12 1.390274524095 117.90544232 206.91952313 C 20 17 13 1.384210084335 120.87169520 184.74277083 C 21 20 17 1.385663459669 120.09144166 359.58761282 C 22 21 20 1.385385270227 119.47074126 0.56802258 C 23 22 21 1.386114012409 120.34904243 0.00000000 H 24 23 22 1.083061683618 119.37669026 178.35926698 H 20 17 13 1.084909453254 119.45479336 4.79363536 H 21 20 17 1.083813039573 119.75480044 179.95902708 H 22 21 20 1.083896598892 120.24752120 180.51652511 H 23 22 21 1.083894827730 120.03760699 179.64023783 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039584446290 0.00000000 0.00000000 C 1 2 0 2.706013839819 120.01769592 0.00000000 C 3 1 2 2.793251002301 118.93090797 19.96242521 O 4 3 1 2.330121836173 120.26388618 356.93287065 N 4 3 1 2.544455284829 119.05218048 177.11744671 H 6 4 3 1.896501167377 123.90817443 359.10575685 H 6 4 3 1.901098153520 118.20451553 179.27976350 C 1 2 3 2.634369359351 122.07857396 189.66853812 C 9 1 2 2.578346179391 121.73285903 163.42215492 C 3 1 2 2.573227688487 118.69580866 198.09431954 N 11 3 1 2.567968602616 122.53733022 0.37908781 C 12 11 3 2.740831175887 118.15685781 180.29242110 H 11 3 1 2.043742326333 123.25676734 180.35753801 H 9 1 2 2.048868039888 120.43062447 340.38864425 H 10 9 1 2.037308947776 123.89085637 172.97275640 C 13 12 11 2.832272122536 117.10354465 203.05087112 H 13 12 11 2.072218056046 109.01618026 78.24773936 H 13 12 11 2.066169099731 107.16142244 323.75324712 C 17 13 12 2.627238101507 117.90544232 206.91952313 C 20 17 13 2.615777971205 120.87169520 184.74277083 C 21 20 17 2.618524452556 120.09144166 359.58761282 C 22 21 20 2.617998750698 119.47074126 0.56802258 C 23 22 21 2.619375873843 120.34904243 0.00000000 H 24 23 22 2.046689968181 119.37669026 178.35926698 H 20 17 13 2.050181746752 119.45479336 4.79363536 H 21 20 17 2.048109825166 119.75480044 179.95902708 H 22 21 20 2.048267729395 120.24752120 180.51652511 H 23 22 21 2.048264382384 120.03760699 179.64023783 ************************************************************ * 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 ... 7.841e-06 Time for diagonalization ... 0.056 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.106 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33521 ( 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 ... 33521 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 119.18 (52.27%) Average number of basis functions per batch ... 302.06 (52.62%) Average number of large shells per batch ... 84.65 (71.03%) Average number of large basis fcns per batch ... 218.94 (72.48%) Maximum spatial batch extension ... 16.19, 13.49, 17.81 au Average spatial batch extension ... 0.36, 0.33, 0.49 au Time for grid setup = 0.176 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12292 ( 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 ... 12292 Total number of batches ... 207 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 125.04 (54.84%) Average number of basis functions per batch ... 317.11 (55.25%) Average number of large shells per batch ... 89.81 (71.83%) Average number of large basis fcns per batch ... 233.37 (73.59%) Maximum spatial batch extension ... 11.86, 13.62, 23.84 au Average spatial batch extension ... 0.48, 0.42, 0.80 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15518 ( 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 ... 15518 Total number of batches ... 256 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 123.27 (54.07%) Average number of basis functions per batch ... 312.79 (54.49%) Average number of large shells per batch ... 88.24 (71.58%) Average number of large basis fcns per batch ... 228.67 (73.11%) Maximum spatial batch extension ... 13.90, 14.53, 25.14 au Average spatial batch extension ... 0.45, 0.40, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29201 ( 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 ... 29201 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 120.12 (52.68%) Average number of basis functions per batch ... 304.38 (53.03%) Average number of large shells per batch ... 85.97 (71.57%) Average number of large basis fcns per batch ... 222.10 (72.97%) Maximum spatial batch extension ... 15.48, 12.99, 16.88 au Average spatial batch extension ... 0.38, 0.36, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.577 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 887 GEPOL Volume ... 1733.7721 GEPOL Surface-area ... 905.9302 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7074032878 0.000000000000 0.00564619 0.00006448 0.0107939 0.013777020 1 -686.7101240001 -0.002720712310 0.00551508 0.00006469 0.0096998 0.012437825 2 -686.7145612266 -0.004437226495 0.00840317 0.00010077 0.0077800 0.009979097 3 -686.7196914132 -0.005130186629 0.01319273 0.00015814 0.0046820 0.005996907 *** 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 -686.72260959 -0.0029181812 0.000196 0.000196 0.000903 0.000010 *** Restarting incremental Fock matrix formation *** 5 -686.72261226 -0.0000026635 0.000236 0.003851 0.002814 0.000024 6 -686.72261108 0.0000011792 0.000250 0.000774 0.000493 0.000005 7 -686.72261444 -0.0000033591 0.000060 0.001374 0.000737 0.000008 8 -686.72261457 -0.0000001336 0.000066 0.000964 0.000178 0.000002 9 -686.72261477 -0.0000001964 0.000028 0.000138 0.000551 0.000005 10 -686.72261479 -0.0000000175 0.000013 0.000046 0.000140 0.000001 11 -686.72261480 -0.0000000183 0.000008 0.000019 0.000216 0.000002 12 -686.72261479 0.0000000130 0.000008 0.000009 0.000065 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127651 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127651 Total number of batches ... 2012 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 110.74 (48.57%) Average number of basis functions per batch ... 279.10 (48.62%) Average number of large shells per batch ... 77.32 (69.82%) Average number of large basis fcns per batch ... 198.01 (70.95%) Maximum spatial batch extension ... 13.81, 15.72, 17.14 au Average spatial batch extension ... 0.24, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000224869 Integrated number of electrons ... 112.999627085 Previous integrated no of electrons ... 112.998508631 Old exchange energy = -10.864737682 Eh New exchange energy = -10.864678536 Eh Exchange energy change after final integration = 0.000059146 Eh Total energy after final integration = -686.722330786 Eh Final COS-X integration done in = 12.981 sec Total Energy : -686.72233079 Eh -18686.66463 eV Last Energy change ... -1.0424e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3878e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759607 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009607 Total SCF time: 0 days 0 hours 1 min 58 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.722330786454 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003623675 -0.000894481 0.005890607 2 H : 0.003170902 0.001425952 -0.005876974 3 C : 0.001661033 -0.000199921 -0.000540161 4 C : -0.001470964 -0.000370615 0.001564187 5 O : 0.000105590 0.000430068 -0.000013552 6 N : 0.000325508 -0.000118288 -0.000461041 7 H : 0.000031365 0.000011966 -0.000229741 8 H : -0.000036832 -0.000079490 0.000045787 9 C : 0.001146989 -0.000135869 -0.002196170 10 C : 0.002296691 -0.000246344 -0.004314765 11 C : -0.001348694 0.000362835 0.000851185 12 N : -0.000334010 0.000101576 0.000841286 13 C : 0.001446079 -0.001213064 -0.001776343 14 H : -0.000459422 -0.000066330 0.001115728 15 H : -0.001343572 0.000276537 0.002304322 16 H : -0.000873118 -0.000091821 0.001524381 17 C : -0.000318267 -0.000039974 0.001142952 18 H : -0.001572604 -0.000488388 -0.000487732 19 H : 0.001390928 0.001131783 -0.000462130 20 C : -0.000526880 0.000923633 -0.001520068 21 C : -0.000515501 -0.000056249 -0.000299199 22 C : 0.000356315 0.000393828 0.000018676 23 C : -0.000012579 -0.000288869 -0.000171288 24 C : 0.000521821 -0.000760210 0.002304306 25 H : 0.000025396 0.000241027 -0.000504907 26 H : 0.000080396 0.000049029 -0.000059421 27 H : 0.000022906 0.000036869 -0.000057833 28 H : 0.000047742 -0.000032263 0.000217076 29 H : 0.000038188 0.000116784 0.000040993 Difference to translation invariance: : 0.0002317315 0.0004197121 -0.0011098386 Norm of the cartesian gradient ... 0.0132026063 RMS gradient ... 0.0014154680 MAX gradient ... 0.0058906070 ------- TIMINGS ------- Total SCF gradient time ... 23.800 sec One electron gradient .... 0.301 sec ( 1.3%) Prescreening matrices .... 0.242 sec ( 1.0%) RI-J Coulomb gradient .... 2.125 sec ( 8.9%) COSX gradient .... 12.990 sec ( 54.6%) XC gradient .... 5.378 sec ( 22.6%) CPCM gradient .... 1.952 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 1.925 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.722330786 Eh Current gradient norm .... 0.013202606 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 .... 0.794380603 Lowest eigenvalues of augmented Hessian: -0.007214149 0.008800640 0.011464581 0.012298422 0.015810044 Length of the computed step .... 0.764646477 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.007214 iter: 1 x= -0.012405 g= 95.295529 f(x)= 0.494684 iter: 2 x= -0.018427 g= 33.032475 f(x)= 0.198924 iter: 3 x= -0.023577 g= 13.585474 f(x)= 0.069963 iter: 4 x= -0.025941 g= 7.500311 f(x)= 0.017726 iter: 5 x= -0.026274 g= 5.914497 f(x)= 0.001973 iter: 6 x= -0.026280 g= 5.727913 f(x)= 0.000031 iter: 7 x= -0.026280 g= 5.724918 f(x)= 0.000000 iter: 8 x= -0.026280 g= 5.724917 f(x)= 0.000000 The output lambda is .... -0.026280 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1171211280 RMS(Int)= 0.5176366123 Iter 1: RMS(Cart)= 0.0044460112 RMS(Int)= 0.0018700596 Iter 2: RMS(Cart)= 0.0003195920 RMS(Int)= 0.0000992258 Iter 3: RMS(Cart)= 0.0000243124 RMS(Int)= 0.0000121916 Iter 4: RMS(Cart)= 0.0000019972 RMS(Int)= 0.0000008816 Iter 5: RMS(Cart)= 0.0000001563 RMS(Int)= 0.0000000896 Iter 6: RMS(Cart)= 0.0000000138 RMS(Int)= 0.0000000078 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0031878714 0.0000050000 NO RMS gradient 0.0008017018 0.0001000000 NO MAX gradient 0.0031996321 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.0977735614 0.0040000000 NO ........................................................ Max(Bonds) 0.0037 Max(Angles) 0.94 Max(Dihed) 5.60 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(H 1,C 0) 1.0793 -0.000213 -0.0001 1.0792 2. B(C 2,C 0) 1.4320 -0.000758 0.0009 1.4329 3. B(C 3,C 2) 1.4781 0.000759 -0.0025 1.4756 4. B(O 4,C 3) 1.2330 -0.000451 0.0006 1.2337 5. B(N 5,C 3) 1.3465 -0.000154 0.0005 1.3469 6. B(H 6,N 5) 1.0036 0.000031 -0.0000 1.0035 7. B(H 7,N 5) 1.0060 0.000040 -0.0001 1.0059 8. B(C 8,C 0) 1.3940 -0.000205 -0.0037 1.3904 9. B(C 9,C 8) 1.3644 -0.000116 0.0021 1.3665 10. B(C 10,C 2) 1.3617 -0.000237 0.0007 1.3623 11. B(N 11,C 10) 1.3589 0.000817 -0.0025 1.3564 12. B(N 11,C 9) 1.3945 -0.000015 0.0015 1.3959 13. B(C 12,N 11) 1.4504 -0.000198 -0.0005 1.4499 14. B(H 13,C 10) 1.0815 -0.000058 -0.0001 1.0814 15. B(H 14,C 8) 1.0842 -0.000026 -0.0002 1.0840 16. B(H 15,C 9) 1.0781 0.000035 -0.0002 1.0779 17. B(C 16,C 12) 1.4988 -0.000200 0.0001 1.4988 18. B(H 17,C 12) 1.0966 0.000074 -0.0000 1.0966 19. B(H 18,C 12) 1.0934 0.000101 -0.0005 1.0929 20. B(C 19,C 16) 1.3903 -0.000003 -0.0006 1.3896 21. B(C 20,C 19) 1.3842 -0.000111 0.0006 1.3848 22. B(C 21,C 20) 1.3857 0.000032 -0.0002 1.3855 23. B(C 22,C 21) 1.3854 0.000160 0.0002 1.3856 24. B(C 23,C 22) 1.3861 0.000111 -0.0004 1.3857 25. B(C 23,C 16) 1.3898 -0.000014 0.0001 1.3899 26. B(H 24,C 23) 1.0831 0.000032 0.0003 1.0833 27. B(H 25,C 19) 1.0849 -0.000083 0.0002 1.0851 28. B(H 26,C 20) 1.0838 -0.000015 0.0000 1.0838 29. B(H 27,C 21) 1.0839 0.000009 -0.0000 1.0839 30. B(H 28,C 22) 1.0839 -0.000032 0.0001 1.0840 31. A(H 1,C 0,C 2) 120.02 -0.000083 -0.12 119.90 32. A(C 2,C 0,C 8) 117.23 0.000186 0.32 117.55 33. A(H 1,C 0,C 8) 122.08 -0.000377 0.31 122.39 34. A(C 0,C 2,C 10) 118.70 0.000019 -0.12 118.57 35. A(C 0,C 2,C 3) 118.93 0.000048 0.02 118.95 36. A(C 3,C 2,C 10) 122.35 -0.000070 0.09 122.44 37. A(C 2,C 3,O 4) 120.26 0.000001 -0.02 120.24 38. A(O 4,C 3,N 5) 120.68 -0.000058 0.01 120.69 39. A(C 2,C 3,N 5) 119.05 0.000057 0.01 119.06 40. A(C 3,N 5,H 7) 118.20 -0.000078 0.02 118.22 41. A(C 3,N 5,H 6) 123.91 0.000073 -0.02 123.89 42. A(H 6,N 5,H 7) 117.89 0.000004 0.01 117.89 43. A(C 0,C 8,H 14) 120.43 -0.000137 -0.05 120.38 44. A(C 9,C 8,H 14) 117.77 0.000075 0.09 117.86 45. A(C 0,C 8,C 9) 121.73 0.000043 -0.00 121.73 46. A(C 8,C 9,N 11) 119.35 -0.000162 -0.06 119.29 47. A(N 11,C 9,H 15) 116.68 0.000320 -0.07 116.61 48. A(C 8,C 9,H 15) 123.89 -0.000175 0.16 124.05 49. A(C 2,C 10,N 11) 122.54 -0.000146 0.08 122.62 50. A(N 11,C 10,H 13) 114.21 0.000220 -0.05 114.15 51. A(C 2,C 10,H 13) 123.26 -0.000074 -0.04 123.22 52. A(C 10,N 11,C 12) 118.16 -0.000831 0.54 118.70 53. A(C 9,N 11,C 12) 121.98 0.001107 -0.92 121.05 54. A(C 9,N 11,C 10) 118.76 -0.000227 0.29 119.05 55. A(H 17,C 12,H 18) 106.16 -0.000085 0.18 106.34 56. A(C 16,C 12,H 18) 107.45 -0.000457 0.37 107.82 57. A(N 11,C 12,H 18) 107.16 -0.000053 0.09 107.25 58. A(C 16,C 12,H 17) 109.38 -0.000233 0.19 109.57 59. A(N 11,C 12,H 17) 109.02 -0.000162 0.22 109.23 60. A(N 11,C 12,C 16) 117.10 0.000906 -0.94 116.16 61. A(C 12,C 16,C 19) 117.91 -0.000505 0.54 118.45 62. A(C 19,C 16,C 23) 118.67 -0.000196 0.16 118.83 63. A(C 12,C 16,C 23) 123.22 0.000693 -0.69 122.52 64. A(C 20,C 19,H 25) 119.67 -0.000117 0.06 119.73 65. A(C 16,C 19,H 25) 119.45 0.000081 0.03 119.48 66. A(C 16,C 19,C 20) 120.87 0.000036 -0.09 120.78 67. A(C 21,C 20,H 26) 120.15 -0.000208 0.04 120.19 68. A(C 19,C 20,H 26) 119.75 -0.000033 0.02 119.78 69. A(C 19,C 20,C 21) 120.09 0.000241 -0.06 120.03 70. A(C 22,C 21,H 27) 120.28 0.000126 -0.06 120.22 71. A(C 20,C 21,H 27) 120.25 0.000110 -0.04 120.21 72. A(C 20,C 21,C 22) 119.47 -0.000236 0.11 119.58 73. A(C 23,C 22,H 28) 119.61 0.000091 0.04 119.65 74. A(C 21,C 22,H 28) 120.04 -0.000034 -0.00 120.04 75. A(C 21,C 22,C 23) 120.35 -0.000057 -0.04 120.31 76. A(C 22,C 23,H 24) 119.38 -0.000260 0.19 119.56 77. A(C 16,C 23,H 24) 120.08 0.000046 -0.09 119.98 78. A(C 16,C 23,C 22) 120.54 0.000210 -0.09 120.45 79. D(C 10,C 2,C 0,C 8) 8.88 0.000987 -1.61 7.27 80. D(C 3,C 2,C 0,C 8) -169.25 0.001081 -1.87 -171.12 81. D(C 3,C 2,C 0,H 1) 19.96 0.002974 -5.22 14.75 82. D(C 10,C 2,C 0,H 1) -161.91 0.002879 -4.96 -166.87 83. D(N 5,C 3,C 2,C 10) -0.94 0.000337 -0.60 -1.54 84. D(O 4,C 3,C 2,C 10) 178.87 0.000281 -0.45 178.42 85. D(N 5,C 3,C 2,C 0) 177.12 0.000241 -0.33 176.79 86. D(O 4,C 3,C 2,C 0) -3.07 0.000185 -0.19 -3.25 87. D(H 7,N 5,C 3,O 4) -0.53 0.000195 -0.36 -0.89 88. D(H 6,N 5,C 3,O 4) 179.29 0.000109 -0.22 179.07 89. D(H 7,N 5,C 3,C 2) 179.28 0.000138 -0.22 179.06 90. D(H 6,N 5,C 3,C 2) -0.89 0.000052 -0.08 -0.98 91. D(C 9,C 8,C 0,C 2) -7.17 -0.000867 1.50 -5.67 92. D(C 9,C 8,C 0,H 1) 163.42 -0.002771 4.86 168.28 93. D(H 14,C 8,C 0,H 1) -19.61 -0.003200 5.60 -14.01 94. D(H 14,C 8,C 0,C 2) 169.80 -0.001296 2.24 172.04 95. D(H 15,C 9,C 8,H 14) -4.07 -0.000037 0.02 -4.05 96. D(N 11,C 9,C 8,H 14) 179.19 0.000302 -0.55 178.64 97. D(N 11,C 9,C 8,C 0) -3.76 -0.000122 0.17 -3.60 98. D(H 15,C 9,C 8,C 0) 172.97 -0.000461 0.74 173.71 99. D(H 13,C 10,C 2,C 3) -1.58 -0.000040 0.02 -1.56 100. D(H 13,C 10,C 2,C 0) -179.64 0.000055 -0.26 -179.90 101. D(N 11,C 10,C 2,C 3) 178.44 -0.000258 0.40 178.85 102. D(N 11,C 10,C 2,C 0) 0.38 -0.000163 0.13 0.51 103. D(C 9,N 11,C 10,H 13) 168.51 -0.000995 1.88 170.39 104. D(C 9,N 11,C 10,C 2) -11.51 -0.000795 1.53 -9.98 105. D(C 12,N 11,C 9,H 15) 3.89 0.001400 -2.63 1.26 106. D(C 12,N 11,C 9,C 8) -179.14 0.001071 -2.08 -181.22 107. D(C 10,N 11,C 9,H 15) -163.83 0.001240 -2.22 -166.06 108. D(C 12,N 11,C 10,C 2) -179.71 -0.001186 2.10 -177.61 109. D(C 10,N 11,C 9,C 8) 13.13 0.000910 -1.67 11.46 110. D(C 12,N 11,C 10,H 13) 0.31 -0.001386 2.45 2.76 111. D(H 18,C 12,N 11,C 10) -36.25 -0.001838 3.51 -32.74 112. D(H 18,C 12,N 11,C 9) 155.96 -0.002066 3.94 159.90 113. D(H 17,C 12,N 11,C 10) 78.25 -0.002045 3.86 82.11 114. D(H 17,C 12,N 11,C 9) -89.55 -0.002273 4.30 -85.25 115. D(C 16,C 12,N 11,C 10) -156.95 -0.001801 3.58 -153.37 116. D(C 16,C 12,N 11,C 9) 35.26 -0.002029 4.01 39.27 117. D(C 23,C 16,C 12,H 18) -88.33 -0.001507 2.71 -85.63 118. D(C 23,C 16,C 12,H 17) 156.84 -0.001045 2.21 159.05 119. D(C 23,C 16,C 12,N 11) 32.22 -0.001329 2.49 34.71 120. D(C 19,C 16,C 12,H 18) 86.37 -0.001635 3.07 89.43 121. D(C 19,C 16,C 12,H 17) -28.46 -0.001173 2.58 -25.89 122. D(C 19,C 16,C 12,N 11) -153.08 -0.001457 2.85 -150.23 123. D(H 25,C 19,C 16,C 23) 179.74 -0.000049 0.11 179.85 124. D(H 25,C 19,C 16,C 12) 4.79 0.000023 -0.17 4.62 125. D(C 20,C 19,C 16,C 23) -0.31 -0.000020 0.04 -0.27 126. D(C 20,C 19,C 16,C 12) -175.26 0.000052 -0.23 -175.49 127. D(H 26,C 20,C 19,H 25) -0.09 0.000028 -0.07 -0.16 128. D(H 26,C 20,C 19,C 16) 179.96 -0.000001 -0.00 179.96 129. D(C 21,C 20,C 19,H 25) 179.54 -0.000059 0.09 179.63 130. D(C 21,C 20,C 19,C 16) -0.41 -0.000088 0.16 -0.26 131. D(H 27,C 21,C 20,H 26) 0.14 0.000039 -0.07 0.07 132. D(H 27,C 21,C 20,C 19) -179.48 0.000126 -0.23 -179.71 133. D(C 22,C 21,C 20,H 26) -179.80 0.000047 -0.08 -179.88 134. D(C 22,C 21,C 20,C 19) 0.57 0.000134 -0.24 0.33 135. D(H 28,C 22,C 21,H 27) -0.31 -0.000119 0.22 -0.09 136. D(H 28,C 22,C 21,C 20) 179.64 -0.000128 0.23 179.87 137. D(C 23,C 22,C 21,H 27) -179.95 -0.000065 0.12 -179.83 138. D(C 23,C 22,C 21,C 20) 0.00 -0.000074 0.13 0.13 139. D(H 24,C 23,C 16,C 12) -3.55 0.000165 -0.19 -3.73 140. D(C 22,C 23,C 16,C 19) 0.88 0.000081 -0.15 0.73 141. D(C 22,C 23,C 16,C 12) 175.54 -0.000062 0.23 175.77 142. D(H 24,C 23,C 22,H 28) -1.28 -0.000205 0.37 -0.91 143. D(H 24,C 23,C 22,C 21) 178.36 -0.000259 0.47 178.83 144. D(C 16,C 23,C 22,H 28) 179.62 0.000019 -0.04 179.59 145. D(C 16,C 23,C 22,C 21) -0.73 -0.000035 0.06 -0.67 146. D(H 24,C 23,C 16,C 19) -178.21 0.000309 -0.57 -178.77 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.094341 0.180088 0.078980 H -0.074167 -0.867345 -0.119100 C -0.850637 1.154049 -0.381317 C -2.184393 0.702420 -0.822365 O -2.455322 -0.500827 -0.849850 N -3.096661 1.621199 -1.193592 H -2.932489 2.611083 -1.177190 H -3.996884 1.298592 -1.505684 C 1.266615 0.647625 0.662625 C 1.571830 1.979201 0.695297 C -0.493220 2.468569 -0.363461 N 0.723650 2.889513 0.062703 C 0.996010 4.313226 0.095484 H -1.147150 3.264949 -0.691503 H 1.952896 -0.041179 1.141845 H 2.417851 2.391863 1.220478 C 2.433914 4.714269 -0.039205 H 0.580569 4.739349 1.016492 H 0.443171 4.768051 -0.730308 C 2.854960 5.886274 0.577409 C 4.148504 6.350948 0.408223 C 5.042226 5.642980 -0.378927 C 4.630647 4.474132 -0.998769 C 3.333154 4.015693 -0.836145 H 3.018783 3.110598 -1.341679 H 2.160835 6.441357 1.199908 H 4.459354 7.267431 0.896208 H 6.056680 6.001607 -0.509452 H 5.323142 3.915426 -1.617924 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.178279 0.340317 0.149250 1 H 1.0000 0 1.008 -0.140155 -1.639045 -0.225067 2 C 6.0000 0 12.011 -1.607471 2.180836 -0.720584 3 C 6.0000 0 12.011 -4.127904 1.327382 -1.554045 4 O 8.0000 0 15.999 -4.639885 -0.946425 -1.605984 5 N 7.0000 0 14.007 -5.851841 3.063622 -2.255562 6 H 1.0000 0 1.008 -5.541602 4.934232 -2.224567 7 H 1.0000 0 1.008 -7.553016 2.453982 -2.845330 8 C 6.0000 0 12.011 2.393555 1.223834 1.252181 9 C 6.0000 0 12.011 2.970328 3.740148 1.313921 10 C 6.0000 0 12.011 -0.932051 4.664919 -0.686843 11 N 7.0000 0 14.007 1.367501 5.460388 0.118492 12 C 6.0000 0 12.011 1.882186 8.150815 0.180438 13 H 1.0000 0 1.008 -2.167800 6.169859 -1.306752 14 H 1.0000 0 1.008 3.690439 -0.077817 2.157774 15 H 1.0000 0 1.008 4.569076 4.519966 2.306369 16 C 6.0000 0 12.011 4.599431 8.908677 -0.074086 17 H 1.0000 0 1.008 1.097116 8.956072 1.920892 18 H 1.0000 0 1.008 0.837472 9.010310 -1.380082 19 C 6.0000 0 12.011 5.395093 11.123447 1.091145 20 C 6.0000 0 12.011 7.839537 12.001553 0.771429 21 C 6.0000 0 12.011 9.528426 10.663688 -0.716069 22 C 6.0000 0 12.011 8.750654 8.454883 -1.887400 23 C 6.0000 0 12.011 6.298749 7.588561 -1.580086 24 H 1.0000 0 1.008 5.704673 5.878178 -2.535406 25 H 1.0000 0 1.008 4.083387 12.172400 2.267497 26 H 1.0000 0 1.008 8.426957 13.733455 1.693588 27 H 1.0000 0 1.008 11.445467 11.341393 -0.962724 28 H 1.0000 0 1.008 10.059280 7.399082 -3.057434 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079234638447 0.00000000 0.00000000 C 1 2 0 1.432988624868 119.84956429 0.00000000 C 3 1 2 1.475600190494 118.94971596 14.74858487 O 4 3 1 1.233677798662 120.24335597 356.74576578 N 4 3 1 1.346921196070 119.06456092 176.78980315 H 6 4 3 1.003539825391 123.88617437 359.02446559 H 6 4 3 1.005921674307 118.22108177 179.06093626 C 1 2 3 1.390488503847 122.34416741 186.16095550 C 9 1 2 1.366498621335 121.73460532 168.29149801 C 3 1 2 1.362361389217 118.59315279 193.14007598 N 11 3 1 1.356312612059 122.61270073 0.51411155 C 12 11 3 1.449900704164 118.71101029 182.40045370 H 11 3 1 1.081414641870 123.22613426 180.10864871 H 9 1 2 1.084013093222 120.37414676 345.99843319 H 10 9 1 1.077894351541 124.05675414 173.71536013 C 13 12 11 1.498847709392 116.16210644 206.62789076 H 13 12 11 1.096553636766 109.23267850 82.11246726 H 13 12 11 1.092898989618 107.25004610 327.26186120 C 17 13 12 1.389636461592 118.45452549 209.76284828 C 20 17 13 1.384847101841 120.78359720 184.49703164 C 21 20 17 1.385482425659 120.03203333 359.73822621 C 22 21 20 1.385571689336 119.57821820 0.32910191 C 23 22 21 1.385676370310 120.31365806 0.13328219 H 24 23 22 1.083324085425 119.56220488 178.83013684 H 20 17 13 1.085094688172 119.48353034 4.61214413 H 21 20 17 1.083835269466 119.77674921 179.95386074 H 22 21 20 1.083866964061 120.20495900 180.29071520 H 23 22 21 1.083999614249 120.03635701 179.87429390 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039457900906 0.00000000 0.00000000 C 1 2 0 2.707956054026 119.84956429 0.00000000 C 3 1 2 2.788480243195 118.94971596 14.74858487 O 4 3 1 2.331313176971 120.24335597 356.74576578 N 4 3 1 2.545312184545 119.06456092 176.78980315 H 6 4 3 1.896415434472 123.88617437 359.02446559 H 6 4 3 1.900916476616 118.22108177 179.06093626 C 1 2 3 2.627642464637 122.34416741 186.16095550 C 9 1 2 2.582308156705 121.73460532 168.29149801 C 3 1 2 2.574489921048 118.59315279 193.14007598 N 11 3 1 2.563059388775 122.61270073 0.51411155 C 12 11 3 2.739915252250 118.71101029 182.40045370 H 11 3 1 2.043577510348 123.22613426 180.10864871 H 9 1 2 2.048487871775 120.37414676 345.99843319 H 10 9 1 2.036925125713 124.05675414 173.71536013 C 13 12 11 2.832411687206 116.16210644 206.62789076 H 13 12 11 2.072186064643 109.23267850 82.11246726 H 13 12 11 2.065279782417 107.25004610 327.26186120 C 17 13 12 2.626032338120 118.45452549 209.76284828 C 20 17 13 2.616981759834 120.78359720 184.49703164 C 21 20 17 2.618182347857 120.03203333 359.73822621 C 22 21 20 2.618351031760 119.57821820 0.32910191 C 23 22 21 2.618548850132 120.31365806 0.13328219 H 24 23 22 2.047185835734 119.56220488 178.83013684 H 20 17 13 2.050531790018 119.48353034 4.61214413 H 21 20 17 2.048151833575 119.77674921 179.95386074 H 22 21 20 2.048211727681 120.20495900 180.29071520 H 23 22 21 2.048462400207 120.03635701 179.87429390 ************************************************************ * 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 ... 7.893e-06 Time for diagonalization ... 0.056 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.105 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33510 ( 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 ... 33510 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 119.49 (52.41%) Average number of basis functions per batch ... 302.48 (52.70%) Average number of large shells per batch ... 84.94 (71.09%) Average number of large basis fcns per batch ... 219.43 (72.55%) Maximum spatial batch extension ... 16.16, 13.45, 16.51 au Average spatial batch extension ... 0.38, 0.34, 0.51 au Time for grid setup = 0.177 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12270 ( 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 ... 12270 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 124.89 (54.78%) Average number of basis functions per batch ... 317.63 (55.34%) Average number of large shells per batch ... 90.00 (72.06%) Average number of large basis fcns per batch ... 234.74 (73.90%) Maximum spatial batch extension ... 12.68, 13.25, 22.52 au Average spatial batch extension ... 0.52, 0.46, 0.85 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15510 ( 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 ... 15510 Total number of batches ... 254 Average number of points per batch ... 61 Average number of grid points per atom ... 535 Average number of shells per batch ... 123.24 (54.05%) Average number of basis functions per batch ... 312.39 (54.42%) Average number of large shells per batch ... 88.27 (71.63%) Average number of large basis fcns per batch ... 228.58 (73.17%) Maximum spatial batch extension ... 13.43, 14.50, 24.90 au Average spatial batch extension ... 0.49, 0.41, 0.70 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29188 ( 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 ... 29188 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1006 Average number of shells per batch ... 120.18 (52.71%) Average number of basis functions per batch ... 304.88 (53.12%) Average number of large shells per batch ... 85.98 (71.54%) Average number of large basis fcns per batch ... 222.75 (73.06%) Maximum spatial batch extension ... 15.45, 13.16, 23.98 au Average spatial batch extension ... 0.41, 0.37, 0.55 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.577 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 907 GEPOL Volume ... 1735.9055 GEPOL Surface-area ... 905.6241 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7073310313 0.000000000000 0.00685799 0.00007130 0.0098942 0.015041352 1 -686.7105532672 -0.003222235901 0.00553483 0.00007084 0.0088857 0.013578881 2 -686.7158076938 -0.005254426577 0.00771717 0.00010948 0.0071339 0.010893630 3 -686.7218781089 -0.006070415133 0.01148468 0.00017297 0.0042979 0.006547283 *** 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 -686.72533147 -0.0034533596 0.000200 0.000200 0.001315 0.000013 *** Restarting incremental Fock matrix formation *** 5 -686.72533411 -0.0000026446 0.000256 0.004217 0.003610 0.000028 6 -686.72533250 0.0000016122 0.000269 0.000792 0.000554 0.000006 7 -686.72533667 -0.0000041691 0.000067 0.001546 0.000823 0.000009 8 -686.72533685 -0.0000001843 0.000078 0.001160 0.000191 0.000003 9 -686.72533708 -0.0000002227 0.000033 0.000150 0.000703 0.000006 10 -686.72533709 -0.0000000097 0.000017 0.000083 0.000178 0.000002 11 -686.72533711 -0.0000000219 0.000010 0.000021 0.000304 0.000003 12 -686.72533709 0.0000000162 0.000010 0.000013 0.000092 0.000001 13 -686.72533711 -0.0000000134 0.000003 0.000006 0.000085 0.000001 14 -686.72533711 -0.0000000004 0.000004 0.000007 0.000059 0.000001 ***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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127673 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127673 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4403 Average number of shells per batch ... 110.72 (48.56%) Average number of basis functions per batch ... 278.62 (48.54%) Average number of large shells per batch ... 77.34 (69.85%) Average number of large basis fcns per batch ... 198.00 (71.06%) Maximum spatial batch extension ... 13.83, 15.60, 16.05 au Average spatial batch extension ... 0.24, 0.24, 0.27 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000332441 Integrated number of electrons ... 112.999640546 Previous integrated no of electrons ... 113.000904263 Old exchange energy = -10.864841410 Eh New exchange energy = -10.864790081 Eh Exchange energy change after final integration = 0.000051329 Eh Total energy after final integration = -686.724953336 Eh Final COS-X integration done in = 13.456 sec Total Energy : -686.72495334 Eh -18686.73600 eV Last Energy change ... 3.4163e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759387 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009387 Total SCF time: 0 days 0 hours 2 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.724953335785 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002610992 0.000055233 0.004770444 2 H : 0.002207267 0.000572541 -0.004233749 3 C : 0.001345338 -0.000237812 -0.000717825 4 C : -0.001320890 -0.000286357 0.001097676 5 O : 0.000243502 0.000394258 -0.000062937 6 N : 0.000277651 -0.000100674 -0.000273926 7 H : 0.000060884 0.000049535 -0.000185574 8 H : -0.000021927 -0.000084791 0.000028371 9 C : 0.000890742 -0.000287119 -0.001689166 10 C : 0.002172467 -0.000028056 -0.003372684 11 C : -0.001490050 0.000242319 0.001298915 12 N : -0.000019909 -0.000113707 -0.000288681 13 C : 0.001092996 -0.000912448 -0.001428098 14 H : -0.000416924 0.000008623 0.001015656 15 H : -0.000980707 0.000151578 0.001482551 16 H : -0.000872933 -0.000011383 0.001529380 17 C : 0.000233482 -0.000407604 0.001475057 18 H : -0.001499783 -0.000261086 -0.000479686 19 H : 0.001338848 0.001084496 -0.000436711 20 C : -0.000668647 0.001026327 -0.001293059 21 C : -0.000246398 0.000041909 -0.000200252 22 C : -0.000062708 0.000135372 -0.000046008 23 C : 0.000129984 -0.000015724 -0.000028457 24 C : 0.000186845 -0.000875586 0.001599019 25 H : -0.000028150 0.000211361 -0.000276271 26 H : 0.000024327 0.000047075 -0.000013365 27 H : -0.000018062 0.000034572 -0.000029554 28 H : 0.000025173 0.000002060 0.000186715 29 H : 0.000017958 0.000085223 0.000062225 Difference to translation invariance: : -0.0000106141 0.0005201341 -0.0005099914 Norm of the cartesian gradient ... 0.0104375283 RMS gradient ... 0.0011190205 MAX gradient ... 0.0047704442 ------- TIMINGS ------- Total SCF gradient time ... 24.801 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 1.0%) RI-J Coulomb gradient .... 2.116 sec ( 8.5%) COSX gradient .... 13.738 sec ( 55.4%) XC gradient .... 5.665 sec ( 22.8%) CPCM gradient .... 1.979 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.029 sec ( 0.1%) Potential .... 1.950 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.724953336 Eh Current gradient norm .... 0.010437528 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 .... 0.822748244 Lowest eigenvalues of augmented Hessian: -0.005231876 0.008803375 0.010723556 0.011742522 0.015839011 Length of the computed step .... 0.690862554 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.005232 iter: 1 x= -0.009660 g= 87.466795 f(x)= 0.387291 iter: 2 x= -0.014480 g= 31.462629 f(x)= 0.151650 iter: 3 x= -0.018089 g= 13.864832 f(x)= 0.050045 iter: 4 x= -0.019367 g= 8.462783 f(x)= 0.010815 iter: 5 x= -0.019480 g= 7.233658 f(x)= 0.000813 iter: 6 x= -0.019480 g= 7.137287 f(x)= 0.000005 iter: 7 x= -0.019480 g= 7.136640 f(x)= 0.000000 iter: 8 x= -0.019480 g= 7.136640 f(x)= 0.000000 The output lambda is .... -0.019480 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1235907171 RMS(Int)= 0.9003045892 Iter 1: RMS(Cart)= 0.0048412786 RMS(Int)= 0.0019622406 Iter 2: RMS(Cart)= 0.0003540891 RMS(Int)= 0.0000913504 Iter 3: RMS(Cart)= 0.0000276905 RMS(Int)= 0.0000126241 Iter 4: RMS(Cart)= 0.0000023551 RMS(Int)= 0.0000007354 Iter 5: RMS(Cart)= 0.0000001841 RMS(Int)= 0.0000000852 Iter 6: RMS(Cart)= 0.0000000166 RMS(Int)= 0.0000000057 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0026225493 0.0000050000 NO RMS gradient 0.0006437582 0.0001000000 NO MAX gradient 0.0022842058 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.0877488759 0.0040000000 NO ........................................................ Max(Bonds) 0.0030 Max(Angles) 0.93 Max(Dihed) 5.03 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0792 -0.000111 -0.0000 1.0792 2. B(C 2,C 0) 1.4330 -0.000571 0.0013 1.4343 3. B(C 3,C 2) 1.4756 0.000505 -0.0025 1.4731 4. B(O 4,C 3) 1.2337 -0.000442 0.0007 1.2344 5. B(N 5,C 3) 1.3469 -0.000160 0.0006 1.3475 6. B(H 6,N 5) 1.0035 0.000073 -0.0001 1.0034 7. B(H 7,N 5) 1.0059 0.000030 -0.0001 1.0058 8. B(C 8,C 0) 1.3905 -0.000233 -0.0030 1.3875 9. B(C 9,C 8) 1.3665 0.000086 0.0017 1.3682 10. B(C 10,C 2) 1.3624 -0.000301 0.0009 1.3632 11. B(N 11,C 10) 1.3563 0.000656 -0.0028 1.3535 12. B(N 11,C 9) 1.3958 0.000147 0.0010 1.3968 13. B(C 12,N 11) 1.4499 -0.000128 -0.0005 1.4494 14. B(H 13,C 10) 1.0814 -0.000063 -0.0000 1.0814 15. B(H 14,C 8) 1.0840 -0.000047 -0.0001 1.0839 16. B(H 15,C 9) 1.0779 0.000053 -0.0002 1.0777 17. B(C 16,C 12) 1.4988 -0.000388 0.0008 1.4996 18. B(H 17,C 12) 1.0966 0.000080 -0.0001 1.0964 19. B(H 18,C 12) 1.0929 0.000063 -0.0004 1.0925 20. B(C 19,C 16) 1.3896 -0.000006 -0.0006 1.3891 21. B(C 20,C 19) 1.3848 -0.000129 0.0007 1.3856 22. B(C 21,C 20) 1.3855 -0.000047 -0.0001 1.3854 23. B(C 22,C 21) 1.3856 -0.000001 0.0003 1.3859 24. B(C 23,C 22) 1.3857 0.000104 -0.0005 1.3852 25. B(C 23,C 16) 1.3899 -0.000201 0.0004 1.3903 26. B(H 24,C 23) 1.0833 -0.000008 0.0004 1.0837 27. B(H 25,C 19) 1.0851 -0.000034 0.0001 1.0852 28. B(H 26,C 20) 1.0838 -0.000021 0.0000 1.0839 29. B(H 27,C 21) 1.0839 0.000005 -0.0000 1.0838 30. B(H 28,C 22) 1.0840 -0.000033 0.0001 1.0841 31. A(H 1,C 0,C 2) 119.85 -0.000214 -0.12 119.73 32. A(C 2,C 0,C 8) 117.53 0.000259 0.20 117.74 33. A(H 1,C 0,C 8) 122.34 -0.000172 0.20 122.54 34. A(C 0,C 2,C 10) 118.59 0.000033 -0.10 118.49 35. A(C 0,C 2,C 3) 118.95 0.000029 0.01 118.96 36. A(C 3,C 2,C 10) 122.44 -0.000065 0.09 122.53 37. A(C 2,C 3,O 4) 120.24 -0.000132 0.01 120.25 38. A(O 4,C 3,N 5) 120.69 0.000102 -0.03 120.67 39. A(C 2,C 3,N 5) 119.06 0.000030 0.02 119.08 40. A(C 3,N 5,H 7) 118.22 -0.000073 0.02 118.24 41. A(C 3,N 5,H 6) 123.89 0.000042 -0.02 123.87 42. A(H 6,N 5,H 7) 117.89 0.000031 -0.01 117.89 43. A(C 0,C 8,H 14) 120.37 -0.000178 -0.01 120.37 44. A(C 9,C 8,H 14) 117.85 0.000176 0.04 117.89 45. A(C 0,C 8,C 9) 121.73 -0.000010 0.01 121.74 46. A(C 8,C 9,N 11) 119.27 -0.000235 -0.02 119.25 47. A(N 11,C 9,H 15) 116.62 0.000338 -0.11 116.51 48. A(C 8,C 9,H 15) 124.06 -0.000117 0.16 124.22 49. A(C 2,C 10,N 11) 122.61 -0.000144 0.08 122.70 50. A(N 11,C 10,H 13) 114.16 0.000143 -0.05 114.11 51. A(C 2,C 10,H 13) 123.23 0.000002 -0.04 123.19 52. A(C 10,N 11,C 12) 118.71 -0.000761 0.63 119.35 53. A(C 9,N 11,C 12) 121.06 0.000871 -0.93 120.13 54. A(C 9,N 11,C 10) 119.02 -0.000096 0.27 119.30 55. A(H 17,C 12,H 18) 106.34 -0.000157 0.23 106.56 56. A(C 16,C 12,H 18) 107.82 -0.000390 0.43 108.25 57. A(N 11,C 12,H 18) 107.25 0.000143 0.03 107.28 58. A(C 16,C 12,H 17) 109.57 -0.000137 0.18 109.75 59. A(N 11,C 12,H 17) 109.23 0.000043 0.15 109.38 60. A(N 11,C 12,C 16) 116.16 0.000447 -0.91 115.25 61. A(C 12,C 16,C 19) 118.45 -0.000471 0.57 119.03 62. A(C 19,C 16,C 23) 118.84 0.000131 0.10 118.93 63. A(C 12,C 16,C 23) 122.53 0.000325 -0.64 121.89 64. A(C 20,C 19,H 25) 119.73 -0.000011 0.04 119.78 65. A(C 16,C 19,H 25) 119.48 0.000119 0.01 119.49 66. A(C 16,C 19,C 20) 120.78 -0.000108 -0.05 120.73 67. A(C 21,C 20,H 26) 120.19 -0.000084 0.03 120.22 68. A(C 19,C 20,H 26) 119.78 0.000011 0.01 119.79 69. A(C 19,C 20,C 21) 120.03 0.000074 -0.04 119.99 70. A(C 22,C 21,H 27) 120.22 0.000033 -0.05 120.16 71. A(C 20,C 21,H 27) 120.20 -0.000039 -0.01 120.19 72. A(C 20,C 21,C 22) 119.58 0.000006 0.07 119.65 73. A(C 23,C 22,H 28) 119.65 0.000068 0.03 119.68 74. A(C 21,C 22,H 28) 120.04 0.000001 -0.00 120.03 75. A(C 21,C 22,C 23) 120.31 -0.000069 -0.02 120.29 76. A(C 22,C 23,H 24) 119.56 -0.000036 0.14 119.71 77. A(C 16,C 23,H 24) 119.98 0.000069 -0.10 119.89 78. A(C 16,C 23,C 22) 120.45 -0.000035 -0.04 120.41 79. D(C 10,C 2,C 0,C 8) 7.27 0.000647 -1.32 5.95 80. D(C 3,C 2,C 0,C 8) -171.12 0.000773 -1.63 -172.75 81. D(C 3,C 2,C 0,H 1) 14.75 0.002132 -4.65 10.10 82. D(C 10,C 2,C 0,H 1) -166.86 0.002006 -4.33 -171.19 83. D(N 5,C 3,C 2,C 10) -1.54 0.000230 -0.43 -1.97 84. D(O 4,C 3,C 2,C 10) 178.42 0.000152 -0.22 178.20 85. D(N 5,C 3,C 2,C 0) 176.79 0.000101 -0.09 176.70 86. D(O 4,C 3,C 2,C 0) -3.25 0.000023 0.12 -3.13 87. D(H 7,N 5,C 3,O 4) -0.89 0.000162 -0.36 -1.26 88. D(H 6,N 5,C 3,O 4) 179.07 0.000111 -0.27 178.80 89. D(H 7,N 5,C 3,C 2) 179.06 0.000084 -0.15 178.91 90. D(H 6,N 5,C 3,C 2) -0.98 0.000032 -0.05 -1.03 91. D(C 9,C 8,C 0,C 2) -5.68 -0.000534 1.20 -4.48 92. D(C 9,C 8,C 0,H 1) 168.29 -0.001931 4.27 172.56 93. D(H 14,C 8,C 0,H 1) -14.00 -0.002284 5.03 -8.97 94. D(H 14,C 8,C 0,C 2) 172.02 -0.000887 1.96 173.98 95. D(H 15,C 9,C 8,H 14) -4.05 -0.000216 0.37 -3.68 96. D(N 11,C 9,C 8,H 14) 178.63 0.000135 -0.36 178.28 97. D(N 11,C 9,C 8,C 0) -3.60 -0.000217 0.38 -3.22 98. D(H 15,C 9,C 8,C 0) 173.72 -0.000568 1.11 174.82 99. D(H 13,C 10,C 2,C 3) -1.56 0.000031 -0.11 -1.67 100. D(H 13,C 10,C 2,C 0) -179.89 0.000159 -0.45 -180.34 101. D(N 11,C 10,C 2,C 3) 178.85 -0.000136 0.20 179.05 102. D(N 11,C 10,C 2,C 0) 0.51 -0.000007 -0.14 0.38 103. D(C 9,N 11,C 10,H 13) 170.40 -0.000889 2.00 172.40 104. D(C 9,N 11,C 10,C 2) -9.98 -0.000736 1.72 -8.26 105. D(C 12,N 11,C 9,H 15) 1.26 0.001132 -2.55 -1.29 106. D(C 12,N 11,C 9,C 8) 178.78 0.000796 -1.84 176.94 107. D(C 10,N 11,C 9,H 15) -166.06 0.001159 -2.54 -168.60 108. D(C 12,N 11,C 10,C 2) -177.60 -0.000917 1.91 -175.69 109. D(C 10,N 11,C 9,C 8) 11.46 0.000823 -1.83 9.63 110. D(C 12,N 11,C 10,H 13) 2.77 -0.001069 2.20 4.97 111. D(H 18,C 12,N 11,C 10) -32.74 -0.001814 4.22 -28.52 112. D(H 18,C 12,N 11,C 9) 159.90 -0.001869 4.25 164.15 113. D(H 17,C 12,N 11,C 10) 82.11 -0.001901 4.57 86.68 114. D(H 17,C 12,N 11,C 9) -85.25 -0.001956 4.60 -80.65 115. D(C 16,C 12,N 11,C 10) -153.37 -0.001710 4.24 -149.14 116. D(C 16,C 12,N 11,C 9) 39.27 -0.001765 4.27 43.53 117. D(C 23,C 16,C 12,H 18) -85.62 -0.001261 2.65 -82.96 118. D(C 23,C 16,C 12,H 17) 159.05 -0.000791 2.07 161.13 119. D(C 23,C 16,C 12,N 11) 34.71 -0.001076 2.42 37.14 120. D(C 19,C 16,C 12,H 18) 89.43 -0.001473 3.30 92.74 121. D(C 19,C 16,C 12,H 17) -25.89 -0.001003 2.72 -23.17 122. D(C 19,C 16,C 12,N 11) -150.24 -0.001288 3.07 -147.16 123. D(H 25,C 19,C 16,C 23) 179.85 -0.000064 0.18 180.03 124. D(H 25,C 19,C 16,C 12) 4.61 0.000129 -0.37 4.24 125. D(C 20,C 19,C 16,C 23) -0.27 -0.000045 0.14 -0.12 126. D(C 20,C 19,C 16,C 12) -175.50 0.000147 -0.41 -175.91 127. D(H 26,C 20,C 19,H 25) -0.16 0.000029 -0.07 -0.23 128. D(H 26,C 20,C 19,C 16) 179.95 0.000010 -0.04 179.91 129. D(C 21,C 20,C 19,H 25) 179.62 -0.000018 0.01 179.63 130. D(C 21,C 20,C 19,C 16) -0.26 -0.000037 0.04 -0.22 131. D(H 27,C 21,C 20,H 26) 0.07 0.000033 -0.07 0.00 132. D(H 27,C 21,C 20,C 19) -179.71 0.000080 -0.16 -179.87 133. D(C 22,C 21,C 20,H 26) -179.89 0.000031 -0.08 -179.96 134. D(C 22,C 21,C 20,C 19) 0.33 0.000078 -0.16 0.17 135. D(H 28,C 22,C 21,H 27) -0.09 -0.000096 0.21 0.13 136. D(H 28,C 22,C 21,C 20) 179.87 -0.000094 0.22 180.09 137. D(C 23,C 22,C 21,H 27) -179.83 -0.000040 0.08 -179.74 138. D(C 23,C 22,C 21,C 20) 0.13 -0.000038 0.09 0.22 139. D(H 24,C 23,C 16,C 12) -3.74 0.000011 0.07 -3.67 140. D(C 22,C 23,C 16,C 19) 0.73 0.000085 -0.22 0.51 141. D(C 22,C 23,C 16,C 12) 175.76 -0.000156 0.45 176.21 142. D(H 24,C 23,C 22,H 28) -0.91 -0.000154 0.36 -0.56 143. D(H 24,C 23,C 22,C 21) 178.83 -0.000210 0.48 179.31 144. D(C 16,C 23,C 22,H 28) 179.59 0.000013 -0.02 179.56 145. D(C 16,C 23,C 22,C 21) -0.67 -0.000043 0.10 -0.57 146. D(H 24,C 23,C 16,C 19) -178.77 0.000252 -0.60 -179.37 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.096874 0.199801 0.152436 H -0.097572 -0.854881 0.032113 C -0.831353 1.158046 -0.374421 C -2.137123 0.688750 -0.869150 O -2.400347 -0.517213 -0.882092 N -3.037068 1.593320 -1.302198 H -2.880643 2.584438 -1.296906 H -3.918147 1.257961 -1.652808 C 1.252411 0.681593 0.750918 C 1.554325 2.015959 0.762687 C -0.478330 2.474796 -0.372540 N 0.713022 2.911356 0.098520 C 0.976784 4.335498 0.153335 H -1.116517 3.259392 -0.755393 H 1.935355 0.002949 1.248846 H 2.396536 2.442352 1.282590 C 2.413166 4.727354 -0.025727 H 0.597818 4.739516 1.099547 H 0.392521 4.804598 -0.641674 C 2.895853 5.844243 0.644388 C 4.192769 6.287009 0.439896 C 5.025006 5.611072 -0.437548 C 4.551595 4.495162 -1.109361 C 3.252215 4.058660 -0.909912 H 2.888300 3.191633 -1.448622 H 2.248825 6.372730 1.337062 H 4.553231 7.161129 0.969787 H 6.040760 5.953288 -0.598311 H 5.197945 3.960629 -1.796280 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.183065 0.377570 0.288062 1 H 1.0000 0 1.008 -0.184385 -1.615492 0.060684 2 C 6.0000 0 12.011 -1.571029 2.188389 -0.707553 3 C 6.0000 0 12.011 -4.038577 1.301548 -1.642455 4 O 8.0000 0 15.999 -4.535998 -0.977391 -1.666913 5 N 7.0000 0 14.007 -5.739227 3.010939 -2.460797 6 H 1.0000 0 1.008 -5.443626 4.883880 -2.450797 7 H 1.0000 0 1.008 -7.404224 2.377201 -3.123355 8 C 6.0000 0 12.011 2.366714 1.288025 1.419028 9 C 6.0000 0 12.011 2.937248 3.809610 1.441270 10 C 6.0000 0 12.011 -0.903912 4.676686 -0.703998 11 N 7.0000 0 14.007 1.347416 5.501666 0.186177 12 C 6.0000 0 12.011 1.845854 8.192903 0.289761 13 H 1.0000 0 1.008 -2.109911 6.159358 -1.427486 14 H 1.0000 0 1.008 3.657291 0.005572 2.359977 15 H 1.0000 0 1.008 4.528796 4.615376 2.423743 16 C 6.0000 0 12.011 4.560222 8.933405 -0.048617 17 H 1.0000 0 1.008 1.129712 8.956388 2.077842 18 H 1.0000 0 1.008 0.741757 9.079374 -1.212589 19 C 6.0000 0 12.011 5.472369 11.044019 1.217717 20 C 6.0000 0 12.011 7.923185 11.880724 0.831283 21 C 6.0000 0 12.011 9.495885 10.603390 -0.826847 22 C 6.0000 0 12.011 8.601268 8.494626 -2.096388 23 C 6.0000 0 12.011 6.145795 7.669757 -1.719485 24 H 1.0000 0 1.008 5.458095 6.031313 -2.737498 25 H 1.0000 0 1.008 4.249664 12.042714 2.526681 26 H 1.0000 0 1.008 8.604360 13.532574 1.832631 27 H 1.0000 0 1.008 11.415382 11.250083 -1.130644 28 H 1.0000 0 1.008 9.822693 7.484504 -3.394477 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079185919596 0.00000000 0.00000000 C 1 2 0 1.434369216607 119.69211035 0.00000000 C 3 1 2 1.473102558124 118.95698408 10.09996616 O 4 3 1 1.234423388305 120.24952912 356.86529441 N 4 3 1 1.347471365525 119.08326755 176.69362036 H 6 4 3 1.003399893982 123.86780157 358.97485303 H 6 4 3 1.005829893447 118.24492453 178.91263658 C 1 2 3 1.387649275062 122.50977044 183.00027105 C 9 1 2 1.368145557452 121.74228885 172.56753908 C 3 1 2 1.363253556861 118.50171506 188.81382471 N 11 3 1 1.353440660955 122.68207129 0.38339484 C 12 11 3 1.449397378082 119.35927445 184.32046837 H 11 3 1 1.081411174620 123.19367293 179.66815907 H 9 1 2 1.083929498492 120.35893802 351.03387269 H 10 9 1 1.077696103969 124.22805211 174.83721836 C 13 12 11 1.499602671950 115.24856390 210.85512126 H 13 12 11 1.096431854897 109.37821828 86.67397491 H 13 12 11 1.092455181797 107.28168669 331.47493871 C 17 13 12 1.389057890601 119.03510601 212.82744872 C 20 17 13 1.385586210574 120.73013780 184.06858932 C 21 20 17 1.385430136148 119.98876992 359.77756776 C 22 21 20 1.385895112092 119.64714230 0.16827744 C 23 22 21 1.385172532756 120.28971091 0.22431188 H 24 23 22 1.083687072961 119.70652561 179.31009736 H 20 17 13 1.085237423680 119.49181454 4.21866930 H 21 20 17 1.083883967484 119.79115165 179.91235795 H 22 21 20 1.083841622605 120.18961898 180.13477688 H 23 22 21 1.084136785064 120.03228649 180.09190477 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039365835620 0.00000000 0.00000000 C 1 2 0 2.710564994314 119.69211035 0.00000000 C 3 1 2 2.783760402034 118.95698408 10.09996616 O 4 3 1 2.332722137203 120.24952912 356.86529441 N 4 3 1 2.546351854143 119.08326755 176.69362036 H 6 4 3 1.896151002431 123.86780157 358.97485303 H 6 4 3 1.900743035927 118.24492453 178.91263658 C 1 2 3 2.622277099802 122.50977044 183.00027105 C 9 1 2 2.585420414925 121.74228885 172.56753908 C 3 1 2 2.576175873562 118.50171506 188.81382471 N 11 3 1 2.557632187718 122.68207129 0.38339484 C 12 11 3 2.738964103798 119.35927445 184.32046837 H 11 3 1 2.043570958194 123.19367293 179.66815907 H 9 1 2 2.048329900629 120.35893802 351.03387269 H 10 9 1 2.036550492095 124.22805211 174.83721836 C 13 12 11 2.833838359682 115.24856390 210.85512126 H 13 12 11 2.071955930262 109.37821828 86.67397491 H 13 12 11 2.064441107180 107.28168669 331.47493871 C 17 13 12 2.624938997398 119.03510601 212.82744872 C 20 17 13 2.618378472922 120.73013780 184.06858932 C 21 20 17 2.618083535002 119.98876992 359.77756776 C 22 21 20 2.618962212194 119.64714230 0.16827744 C 23 22 21 2.617596735139 120.28971091 0.22431188 H 24 23 22 2.047871782767 119.70652561 179.31009736 H 20 17 13 2.050801521037 119.49181454 4.21866930 H 21 20 17 2.048243859493 119.79115165 179.91235795 H 22 21 20 2.048163839268 120.18961898 180.13477688 H 23 22 21 2.048721615481 120.03228649 180.09190477 ************************************************************ * 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 ... 7.845e-06 Time for diagonalization ... 0.056 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.106 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33500 ( 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 ... 33500 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 119.83 (52.56%) Average number of basis functions per batch ... 303.83 (52.93%) Average number of large shells per batch ... 84.87 (70.83%) Average number of large basis fcns per batch ... 219.19 (72.14%) Maximum spatial batch extension ... 16.12, 12.91, 16.43 au Average spatial batch extension ... 0.38, 0.35, 0.50 au Time for grid setup = 0.178 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12263 ( 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 ... 12263 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 125.22 (54.92%) Average number of basis functions per batch ... 317.59 (55.33%) Average number of large shells per batch ... 90.00 (71.87%) Average number of large basis fcns per batch ... 234.81 (73.94%) Maximum spatial batch extension ... 11.36, 13.27, 22.26 au Average spatial batch extension ... 0.50, 0.43, 0.74 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15498 ( 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 ... 15498 Total number of batches ... 255 Average number of points per batch ... 60 Average number of grid points per atom ... 534 Average number of shells per batch ... 123.58 (54.20%) Average number of basis functions per batch ... 313.52 (54.62%) Average number of large shells per batch ... 89.30 (72.27%) Average number of large basis fcns per batch ... 231.85 (73.95%) Maximum spatial batch extension ... 12.21, 14.49, 24.65 au Average spatial batch extension ... 0.47, 0.42, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29178 ( 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 ... 29178 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 120.83 (53.00%) Average number of basis functions per batch ... 306.50 (53.40%) Average number of large shells per batch ... 86.15 (71.30%) Average number of large basis fcns per batch ... 223.15 (72.81%) Maximum spatial batch extension ... 15.41, 12.77, 15.92 au Average spatial batch extension ... 0.42, 0.35, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.605 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 897 GEPOL Volume ... 1736.9073 GEPOL Surface-area ... 907.9676 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7078906835 0.000000000000 0.00755761 0.00007574 0.0106910 0.015709033 1 -686.7113694594 -0.003478775940 0.00497088 0.00007407 0.0097139 0.014181785 2 -686.7170491765 -0.005679717061 0.00757622 0.00011142 0.0078011 0.011374462 3 -686.7236012482 -0.006552071705 0.01294265 0.00017613 0.0047255 0.006836226 *** 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 -686.72732668 -0.0037254298 0.000200 0.000200 0.001862 0.000016 *** Restarting incremental Fock matrix formation *** 5 -686.72732898 -0.0000023036 0.000240 0.003970 0.003680 0.000030 6 -686.72732715 0.0000018353 0.000285 0.000695 0.000535 0.000006 7 -686.72733137 -0.0000042262 0.000068 0.001509 0.000777 0.000008 8 -686.72733155 -0.0000001732 0.000071 0.001152 0.000175 0.000003 9 -686.72733176 -0.0000002164 0.000032 0.000208 0.000713 0.000006 10 -686.72733177 -0.0000000089 0.000017 0.000093 0.000158 0.000002 11 -686.72733180 -0.0000000248 0.000009 0.000019 0.000349 0.000003 12 -686.72733178 0.0000000126 0.000011 0.000014 0.000095 0.000001 13 -686.72733179 -0.0000000103 0.000003 0.000007 0.000102 0.000001 14 -686.72733179 0.0000000019 0.000004 0.000007 0.000066 0.000001 ***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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127674 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127674 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4403 Average number of shells per batch ... 111.30 (48.81%) Average number of basis functions per batch ... 280.12 (48.80%) Average number of large shells per batch ... 77.65 (69.77%) Average number of large basis fcns per batch ... 198.96 (71.03%) Maximum spatial batch extension ... 13.86, 13.80, 16.93 au Average spatial batch extension ... 0.25, 0.23, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000259038 Integrated number of electrons ... 112.999674438 Previous integrated no of electrons ... 113.002039055 Old exchange energy = -10.864846841 Eh New exchange energy = -10.864819998 Eh Exchange energy change after final integration = 0.000026842 Eh Total energy after final integration = -686.727045913 Eh Final COS-X integration done in = 14.054 sec Total Energy : -686.72704591 Eh -18686.79294 eV Last Energy change ... -2.0781e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759190 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009190 Total SCF time: 0 days 0 hours 2 min 19 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.727045912917 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001504655 0.000263803 0.003382766 2 H : 0.001286234 0.000146396 -0.002739054 3 C : 0.000846420 -0.000133542 -0.000690247 4 C : -0.000968751 -0.000236977 0.000737423 5 O : 0.000332619 0.000280437 0.000037639 6 N : 0.000165129 0.000049113 -0.000121751 7 H : -0.000052061 -0.000116561 -0.000043793 8 H : -0.000001016 -0.000049692 -0.000016681 9 C : 0.000426740 -0.000301146 -0.001116999 10 C : 0.002033929 0.000187461 -0.002433299 11 C : -0.001337658 0.000135255 0.001632074 12 N : 0.000055190 -0.000207527 -0.001588613 13 C : 0.000642406 -0.000603686 -0.000829582 14 H : -0.000224122 0.000164338 0.000749064 15 H : -0.000600050 0.000068538 0.000783579 16 H : -0.000852364 0.000077725 0.001406334 17 C : 0.000571712 -0.000327880 0.001811071 18 H : -0.001390793 -0.000082397 -0.000399313 19 H : 0.001176617 0.000885853 -0.000440685 20 C : -0.000655031 0.000690512 -0.001095918 21 C : 0.000139797 0.000140809 0.000190306 22 C : -0.000451755 -0.000233170 -0.000173366 23 C : 0.000186864 0.000343666 0.000107932 24 C : -0.000074055 -0.000910884 0.000608591 25 H : -0.000088949 0.000071935 -0.000143409 26 H : -0.000020929 0.000063217 0.000097980 27 H : -0.000046449 0.000054937 -0.000027344 28 H : 0.000025289 0.000028249 0.000142903 29 H : 0.000051991 0.000029020 0.000043744 Difference to translation invariance: : -0.0003276978 0.0004778005 -0.0001286473 Norm of the cartesian gradient ... 0.0079061961 RMS gradient ... 0.0008476332 MAX gradient ... 0.0033827658 ------- TIMINGS ------- Total SCF gradient time ... 24.614 sec One electron gradient .... 0.308 sec ( 1.3%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.119 sec ( 8.6%) COSX gradient .... 13.436 sec ( 54.6%) XC gradient .... 5.534 sec ( 22.5%) CPCM gradient .... 2.008 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.028 sec ( 0.1%) Potential .... 1.979 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.727045913 Eh Current gradient norm .... 0.007906196 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 .... 0.864372625 Lowest eigenvalues of augmented Hessian: -0.003190705 0.008487440 0.010174870 0.011674396 0.015817015 Length of the computed step .... 0.581753538 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003191 iter: 1 x= -0.006614 g= 72.565038 f(x)= 0.248437 iter: 2 x= -0.009836 g= 28.340399 f(x)= 0.091312 iter: 3 x= -0.011623 g= 14.424064 f(x)= 0.025764 iter: 4 x= -0.011980 g= 10.501603 f(x)= 0.003750 iter: 5 x= -0.011991 g= 9.894152 f(x)= 0.000110 iter: 6 x= -0.011991 g= 9.876019 f(x)= 0.000000 iter: 7 x= -0.011991 g= 9.876002 f(x)= 0.000000 The output lambda is .... -0.011991 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1258660938 RMS(Int)= 0.5204122379 Iter 1: RMS(Cart)= 0.0047348717 RMS(Int)= 0.0016946385 Iter 2: RMS(Cart)= 0.0002800607 RMS(Int)= 0.0000664793 Iter 3: RMS(Cart)= 0.0000209323 RMS(Int)= 0.0000084986 Iter 4: RMS(Cart)= 0.0000014896 RMS(Int)= 0.0000004131 Iter 5: RMS(Cart)= 0.0000001094 RMS(Int)= 0.0000000461 Iter 6: RMS(Cart)= 0.0000000086 RMS(Int)= 0.0000000026 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0020925771 0.0000050000 NO RMS gradient 0.0004868794 0.0001000000 NO MAX gradient 0.0017513718 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.0988467142 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 0.64 Max(Dihed) 5.66 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(H 1,C 0) 1.0792 -0.000059 -0.0000 1.0792 2. B(C 2,C 0) 1.4344 -0.000285 0.0013 1.4357 3. B(C 3,C 2) 1.4731 0.000247 -0.0023 1.4708 4. B(O 4,C 3) 1.2344 -0.000347 0.0008 1.2352 5. B(N 5,C 3) 1.3475 -0.000105 0.0005 1.3480 6. B(H 6,N 5) 1.0034 -0.000116 0.0002 1.0036 7. B(H 7,N 5) 1.0058 0.000011 -0.0001 1.0057 8. B(C 8,C 0) 1.3876 -0.000369 -0.0019 1.3858 9. B(C 9,C 8) 1.3681 0.000097 0.0014 1.3695 10. B(C 10,C 2) 1.3633 -0.000013 0.0005 1.3638 11. B(N 11,C 10) 1.3534 0.000354 -0.0029 1.3506 12. B(N 11,C 9) 1.3967 0.000208 0.0003 1.3970 13. B(C 12,N 11) 1.4494 -0.000160 -0.0004 1.4489 14. B(H 13,C 10) 1.0814 -0.000030 -0.0000 1.0814 15. B(H 14,C 8) 1.0839 -0.000044 -0.0000 1.0839 16. B(H 15,C 9) 1.0777 0.000046 -0.0001 1.0776 17. B(C 16,C 12) 1.4996 -0.000386 0.0010 1.5006 18. B(H 17,C 12) 1.0964 0.000103 -0.0003 1.0961 19. B(H 18,C 12) 1.0925 0.000045 -0.0005 1.0920 20. B(C 19,C 16) 1.3891 -0.000111 -0.0004 1.3887 21. B(C 20,C 19) 1.3856 -0.000036 0.0006 1.3862 22. B(C 21,C 20) 1.3854 -0.000017 -0.0001 1.3854 23. B(C 22,C 21) 1.3859 -0.000203 0.0006 1.3865 24. B(C 23,C 22) 1.3852 0.000099 -0.0006 1.3846 25. B(C 23,C 16) 1.3903 -0.000018 0.0001 1.3904 26. B(H 24,C 23) 1.0837 0.000068 0.0003 1.0840 27. B(H 25,C 19) 1.0852 0.000068 -0.0001 1.0852 28. B(H 26,C 20) 1.0839 -0.000009 0.0000 1.0839 29. B(H 27,C 21) 1.0838 0.000025 -0.0001 1.0838 30. B(H 28,C 22) 1.0841 0.000027 0.0000 1.0841 31. A(H 1,C 0,C 2) 119.69 -0.000337 -0.16 119.53 32. A(C 2,C 0,C 8) 117.73 0.000241 0.15 117.88 33. A(H 1,C 0,C 8) 122.51 0.000059 0.05 122.56 34. A(C 0,C 2,C 10) 118.50 0.000079 -0.08 118.42 35. A(C 0,C 2,C 3) 118.96 -0.000533 0.13 119.08 36. A(C 3,C 2,C 10) 122.53 0.000451 -0.06 122.47 37. A(C 2,C 3,O 4) 120.25 -0.000455 0.10 120.35 38. A(O 4,C 3,N 5) 120.67 0.000143 -0.04 120.63 39. A(C 2,C 3,N 5) 119.08 0.000312 -0.06 119.03 40. A(C 3,N 5,H 7) 118.24 -0.000066 0.03 118.27 41. A(C 3,N 5,H 6) 123.87 0.000064 -0.03 123.84 42. A(H 6,N 5,H 7) 117.89 0.000002 -0.00 117.89 43. A(C 0,C 8,H 14) 120.36 -0.000128 -0.01 120.35 44. A(C 9,C 8,H 14) 117.88 0.000168 -0.01 117.88 45. A(C 0,C 8,C 9) 121.74 -0.000046 0.04 121.78 46. A(C 8,C 9,N 11) 119.23 -0.000165 -0.00 119.23 47. A(N 11,C 9,H 15) 116.52 0.000224 -0.11 116.41 48. A(C 8,C 9,H 15) 124.23 -0.000069 0.16 124.39 49. A(C 2,C 10,N 11) 122.68 -0.000298 0.14 122.82 50. A(N 11,C 10,H 13) 114.12 0.000015 -0.02 114.10 51. A(C 2,C 10,H 13) 123.19 0.000285 -0.12 123.07 52. A(C 10,N 11,C 12) 119.36 0.000109 0.51 119.87 53. A(C 9,N 11,C 12) 120.15 -0.000214 -0.64 119.52 54. A(C 9,N 11,C 10) 119.27 0.000064 0.25 119.52 55. A(H 17,C 12,H 18) 106.56 -0.000250 0.23 106.79 56. A(C 16,C 12,H 18) 108.25 -0.000080 0.36 108.61 57. A(N 11,C 12,H 18) 107.28 0.000565 -0.17 107.11 58. A(C 16,C 12,H 17) 109.74 0.000166 0.15 109.89 59. A(N 11,C 12,H 17) 109.38 0.000206 0.15 109.52 60. A(N 11,C 12,C 16) 115.25 -0.000587 -0.64 114.60 61. A(C 12,C 16,C 19) 119.04 -0.000099 0.50 119.54 62. A(C 19,C 16,C 23) 118.94 0.000344 0.03 118.97 63. A(C 12,C 16,C 23) 121.89 -0.000255 -0.49 121.40 64. A(C 20,C 19,H 25) 119.78 0.000003 0.04 119.82 65. A(C 16,C 19,H 25) 119.49 0.000129 -0.01 119.48 66. A(C 16,C 19,C 20) 120.73 -0.000133 -0.03 120.70 67. A(C 21,C 20,H 26) 120.22 0.000055 0.00 120.22 68. A(C 19,C 20,H 26) 119.79 0.000093 -0.01 119.78 69. A(C 19,C 20,C 21) 119.99 -0.000148 0.00 119.99 70. A(C 22,C 21,H 27) 120.16 -0.000076 -0.03 120.14 71. A(C 20,C 21,H 27) 120.19 -0.000179 0.03 120.22 72. A(C 20,C 21,C 22) 119.65 0.000255 -0.00 119.65 73. A(C 23,C 22,H 28) 119.68 0.000052 0.02 119.70 74. A(C 21,C 22,H 28) 120.03 -0.000021 0.00 120.04 75. A(C 21,C 22,C 23) 120.29 -0.000031 -0.02 120.27 76. A(C 22,C 23,H 24) 119.71 0.000161 0.08 119.79 77. A(C 16,C 23,H 24) 119.89 0.000128 -0.11 119.78 78. A(C 16,C 23,C 22) 120.41 -0.000289 0.03 120.43 79. D(C 10,C 2,C 0,C 8) 5.96 0.000450 -1.24 4.71 80. D(C 3,C 2,C 0,C 8) -172.76 0.000602 -1.76 -174.51 81. D(C 3,C 2,C 0,H 1) 10.10 0.001405 -4.30 5.80 82. D(C 10,C 2,C 0,H 1) -171.19 0.001253 -3.78 -174.97 83. D(N 5,C 3,C 2,C 10) -1.97 0.000102 -0.27 -2.23 84. D(O 4,C 3,C 2,C 10) 178.21 0.000073 -0.09 178.12 85. D(N 5,C 3,C 2,C 0) 176.69 -0.000062 0.27 176.97 86. D(O 4,C 3,C 2,C 0) -3.13 -0.000091 0.45 -2.68 87. D(H 7,N 5,C 3,O 4) -1.26 0.000051 -0.21 -1.47 88. D(H 6,N 5,C 3,O 4) 178.80 -0.000004 -0.07 178.73 89. D(H 7,N 5,C 3,C 2) 178.91 0.000023 -0.03 178.88 90. D(H 6,N 5,C 3,C 2) -1.03 -0.000033 0.11 -0.92 91. D(C 9,C 8,C 0,C 2) -4.49 -0.000332 1.06 -3.43 92. D(C 9,C 8,C 0,H 1) 172.57 -0.001171 3.69 176.26 93. D(H 14,C 8,C 0,H 1) -8.97 -0.001430 4.54 -4.42 94. D(H 14,C 8,C 0,C 2) 173.98 -0.000591 1.91 175.89 95. D(H 15,C 9,C 8,H 14) -3.67 -0.000350 0.81 -2.85 96. D(N 11,C 9,C 8,H 14) 178.27 0.000016 -0.26 178.01 97. D(N 11,C 9,C 8,C 0) -3.23 -0.000241 0.58 -2.65 98. D(H 15,C 9,C 8,C 0) 174.84 -0.000607 1.65 176.49 99. D(H 13,C 10,C 2,C 3) -1.67 0.000024 -0.02 -1.69 100. D(H 13,C 10,C 2,C 0) 179.67 0.000196 -0.56 179.11 101. D(N 11,C 10,C 2,C 3) 179.05 -0.000147 0.31 179.35 102. D(N 11,C 10,C 2,C 0) 0.38 0.000024 -0.23 0.15 103. D(C 9,N 11,C 10,H 13) 172.41 -0.000762 2.16 174.57 104. D(C 9,N 11,C 10,C 2) -8.25 -0.000603 1.87 -6.38 105. D(C 12,N 11,C 9,H 15) -1.26 0.000853 -2.28 -3.54 106. D(C 12,N 11,C 9,C 8) 176.95 0.000510 -1.22 175.72 107. D(C 10,N 11,C 9,H 15) -168.59 0.001055 -3.10 -171.69 108. D(C 12,N 11,C 10,C 2) -175.68 -0.000362 1.20 -174.48 109. D(C 10,N 11,C 9,C 8) 9.62 0.000711 -2.04 7.58 110. D(C 12,N 11,C 10,H 13) 4.98 -0.000520 1.49 6.47 111. D(H 18,C 12,N 11,C 10) -28.53 -0.001751 5.40 -23.13 112. D(H 18,C 12,N 11,C 9) 164.16 -0.001544 4.56 168.71 113. D(H 17,C 12,N 11,C 10) 86.67 -0.001638 5.66 92.34 114. D(H 17,C 12,N 11,C 9) -80.64 -0.001431 4.82 -75.82 115. D(C 16,C 12,N 11,C 10) -149.14 -0.001686 5.50 -143.65 116. D(C 16,C 12,N 11,C 9) 43.54 -0.001479 4.66 48.19 117. D(C 23,C 16,C 12,H 18) -82.95 -0.000818 1.83 -81.12 118. D(C 23,C 16,C 12,H 17) 161.13 -0.000565 1.28 162.41 119. D(C 23,C 16,C 12,N 11) 37.14 -0.000535 1.45 38.59 120. D(C 19,C 16,C 12,H 18) 92.74 -0.000966 2.47 95.21 121. D(C 19,C 16,C 12,H 17) -23.18 -0.000713 1.91 -21.27 122. D(C 19,C 16,C 12,N 11) -147.17 -0.000683 2.09 -145.09 123. D(H 25,C 19,C 16,C 23) -179.97 -0.000046 0.15 -179.82 124. D(H 25,C 19,C 16,C 12) 4.22 0.000124 -0.43 3.79 125. D(C 20,C 19,C 16,C 23) -0.12 -0.000117 0.38 0.27 126. D(C 20,C 19,C 16,C 12) -175.93 0.000053 -0.20 -176.13 127. D(H 26,C 20,C 19,H 25) -0.24 -0.000031 0.09 -0.15 128. D(H 26,C 20,C 19,C 16) 179.91 0.000040 -0.14 179.77 129. D(C 21,C 20,C 19,H 25) 179.63 -0.000003 -0.02 179.60 130. D(C 21,C 20,C 19,C 16) -0.22 0.000067 -0.25 -0.47 131. D(H 27,C 21,C 20,H 26) -0.00 0.000052 -0.15 -0.15 132. D(H 27,C 21,C 20,C 19) -179.87 0.000024 -0.04 -179.91 133. D(C 22,C 21,C 20,H 26) -179.97 0.000039 -0.13 -180.09 134. D(C 22,C 21,C 20,C 19) 0.17 0.000011 -0.02 0.15 135. D(H 28,C 22,C 21,H 27) 0.13 -0.000043 0.15 0.28 136. D(H 28,C 22,C 21,C 20) -179.91 -0.000030 0.13 -179.78 137. D(C 23,C 22,C 21,H 27) -179.74 -0.000051 0.16 -179.59 138. D(C 23,C 22,C 21,C 20) 0.22 -0.000038 0.14 0.36 139. D(H 24,C 23,C 16,C 12) -3.68 -0.000009 0.08 -3.60 140. D(C 22,C 23,C 16,C 19) 0.51 0.000088 -0.26 0.25 141. D(C 22,C 23,C 16,C 12) 176.20 -0.000079 0.40 176.60 142. D(H 24,C 23,C 22,H 28) -0.56 -0.000088 0.32 -0.23 143. D(H 24,C 23,C 22,C 21) 179.31 -0.000080 0.32 179.63 144. D(C 16,C 23,C 22,H 28) 179.56 -0.000018 0.01 179.57 145. D(C 16,C 23,C 22,C 21) -0.57 -0.000010 0.00 -0.56 146. D(H 24,C 23,C 16,C 19) -179.37 0.000158 -0.58 -179.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.093374 0.211697 0.219896 H -0.127723 -0.842684 0.156666 C -0.809691 1.160998 -0.367125 C -2.082138 0.684370 -0.930138 O -2.346265 -0.522252 -0.942006 N -2.956002 1.583562 -1.425045 H -2.799173 2.574849 -1.423139 H -3.815057 1.243978 -1.822804 C 1.229649 0.699665 0.845452 C 1.532319 2.035364 0.850578 C -0.457128 2.478409 -0.365471 N 0.703820 2.924080 0.161263 C 0.962615 4.347681 0.237682 H -1.072636 3.254850 -0.798716 H 1.904699 0.024982 1.359237 H 2.373369 2.466981 1.367816 C 2.392253 4.736364 -0.000678 H 0.629651 4.728897 1.209943 H 0.340022 4.828564 -0.519677 C 2.936023 5.807000 0.696759 C 4.228238 6.236937 0.438256 C 4.994944 5.590682 -0.517675 C 4.461296 4.516767 -1.213634 C 3.166632 4.095649 -0.961420 H 2.755116 3.259051 -1.514333 H 2.340241 6.311222 1.450664 H 4.636601 7.076532 0.988902 H 6.006212 5.922792 -0.721579 H 5.056948 4.004151 -1.960492 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.176451 0.400050 0.415543 1 H 1.0000 0 1.008 -0.241361 -1.592442 0.296055 2 C 6.0000 0 12.011 -1.530094 2.193969 -0.693766 3 C 6.0000 0 12.011 -3.934671 1.293272 -1.757707 4 O 8.0000 0 15.999 -4.433798 -0.986913 -1.780134 5 N 7.0000 0 14.007 -5.586034 2.992498 -2.692945 6 H 1.0000 0 1.008 -5.289671 4.865759 -2.689343 7 H 1.0000 0 1.008 -7.209413 2.350778 -3.444600 8 C 6.0000 0 12.011 2.323701 1.322175 1.597673 9 C 6.0000 0 12.011 2.895663 3.846280 1.607360 10 C 6.0000 0 12.011 -0.863846 4.683515 -0.690639 11 N 7.0000 0 14.007 1.330027 5.525711 0.304742 12 C 6.0000 0 12.011 1.819080 8.215926 0.449154 13 H 1.0000 0 1.008 -2.026988 6.150776 -1.509355 14 H 1.0000 0 1.008 3.599360 0.047209 2.568586 15 H 1.0000 0 1.008 4.485018 4.661919 2.584798 16 C 6.0000 0 12.011 4.520703 8.950430 -0.001281 17 H 1.0000 0 1.008 1.189868 8.936320 2.286460 18 H 1.0000 0 1.008 0.642548 9.124664 -0.982047 19 C 6.0000 0 12.011 5.548280 10.973640 1.316684 20 C 6.0000 0 12.011 7.990211 11.786104 0.828183 21 C 6.0000 0 12.011 9.439076 10.564858 -0.978264 22 C 6.0000 0 12.011 8.430628 8.535453 -2.293436 23 C 6.0000 0 12.011 5.984067 7.739655 -1.816821 24 H 1.0000 0 1.008 5.206415 6.158714 -2.861675 25 H 1.0000 0 1.008 4.422415 11.926480 2.741357 26 H 1.0000 0 1.008 8.761906 13.372707 1.868754 27 H 1.0000 0 1.008 11.350096 11.192455 -1.363586 28 H 1.0000 0 1.008 9.556247 7.566749 -3.704793 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079167068918 0.00000000 0.00000000 C 1 2 0 1.435720121444 119.55063181 0.00000000 C 3 1 2 1.470809542749 119.10493309 5.80040530 O 4 3 1 1.235249114374 120.34548133 357.31384147 N 4 3 1 1.348004347678 119.02618662 176.96381623 H 6 4 3 1.003618115076 123.83899962 359.08288770 H 6 4 3 1.005735677098 118.27414713 178.88019346 C 1 2 3 1.385840987300 122.57833934 180.33097494 C 9 1 2 1.369571545791 121.75505000 176.25207360 C 3 1 2 1.363772368896 118.39968050 185.02751096 N 11 3 1 1.350507067646 122.78526018 0.14998202 C 12 11 3 1.448948915490 119.89019909 185.52026602 H 11 3 1 1.081394265217 123.09032697 179.12114390 H 9 1 2 1.083911848376 120.35988635 355.57881610 H 10 9 1 1.077587284692 124.39651449 176.51631474 C 13 12 11 1.500584284375 114.59973367 216.32894713 H 13 12 11 1.096120911430 109.52562630 92.31707331 H 13 12 11 1.092000589275 107.11280294 336.85962702 C 17 13 12 1.388656868750 119.53731319 214.91128027 C 20 17 13 1.386177415044 120.69749390 183.85749268 C 21 20 17 1.385383761330 119.99371333 359.52883571 C 22 21 20 1.386517807864 119.64691912 0.15319166 C 23 22 21 1.384596673591 120.26660213 0.36183139 H 24 23 22 1.083953235145 119.78906166 179.62688346 H 20 17 13 1.085157737842 119.48388568 3.78156277 H 21 20 17 1.083923571431 119.78299375 179.77394262 H 22 21 20 1.083760478833 120.21718395 180.09739245 H 23 22 21 1.084146602365 120.03633911 180.22300986 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039330213002 0.00000000 0.00000000 C 1 2 0 2.713117834490 119.55063181 0.00000000 C 3 1 2 2.779427230954 119.10493309 5.80040530 O 4 3 1 2.334282533336 120.34548133 357.31384147 N 4 3 1 2.547359044447 119.02618662 176.96381623 H 6 4 3 1.896563380537 123.83899962 359.08288770 H 6 4 3 1.900564992829 118.27414713 178.88019346 C 1 2 3 2.618859931159 122.57833934 180.33097494 C 9 1 2 2.588115142357 121.75505000 176.25207360 C 3 1 2 2.577156286223 118.39968050 185.02751096 N 11 3 1 2.552088499776 122.78526018 0.14998202 C 12 11 3 2.738116632317 119.89019909 185.52026602 H 11 3 1 2.043539004053 123.09032697 179.12114390 H 9 1 2 2.048296546743 120.35988635 355.57881610 H 10 9 1 2.036344853463 124.39651449 176.51631474 C 13 12 11 2.835693338335 114.59973367 216.32894713 H 13 12 11 2.071368332266 109.52562630 92.31707331 H 13 12 11 2.063582051810 107.11280294 336.85962702 C 17 13 12 2.624181175925 119.53731319 214.91128027 C 20 17 13 2.619495687460 120.69749390 183.85749268 C 21 20 17 2.617995899295 119.99371333 359.52883571 C 22 21 20 2.620138936668 119.64691912 0.15319166 C 23 22 21 2.616508519026 120.26660213 0.36183139 H 24 23 22 2.048374756401 119.78906166 179.62688346 H 20 17 13 2.050650936627 119.48388568 3.78156277 H 21 20 17 2.048318700106 119.78299375 179.77394262 H 22 21 20 2.048010499762 120.21718395 180.09739245 H 23 22 21 2.048740167491 120.03633911 180.22300986 ************************************************************ * 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 ... 7.760e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33499 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33499 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 119.81 (52.55%) Average number of basis functions per batch ... 303.20 (52.82%) Average number of large shells per batch ... 85.25 (71.15%) Average number of large basis fcns per batch ... 220.64 (72.77%) Maximum spatial batch extension ... 16.09, 12.91, 17.94 au Average spatial batch extension ... 0.38, 0.34, 0.45 au Time for grid setup = 0.193 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12254 ( 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 ... 12254 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 124.89 (54.78%) Average number of basis functions per batch ... 317.19 (55.26%) Average number of large shells per batch ... 90.00 (72.06%) Average number of large basis fcns per batch ... 233.41 (73.59%) Maximum spatial batch extension ... 13.24, 13.29, 21.97 au Average spatial batch extension ... 0.48, 0.42, 0.61 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15502 ( 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 ... 15502 Total number of batches ... 254 Average number of points per batch ... 61 Average number of grid points per atom ... 535 Average number of shells per batch ... 123.94 (54.36%) Average number of basis functions per batch ... 314.48 (54.79%) Average number of large shells per batch ... 89.70 (72.37%) Average number of large basis fcns per batch ... 233.03 (74.10%) Maximum spatial batch extension ... 12.75, 14.49, 24.36 au Average spatial batch extension ... 0.47, 0.41, 0.63 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29200 ( 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 ... 29200 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 120.97 (53.06%) Average number of basis functions per batch ... 307.07 (53.50%) Average number of large shells per batch ... 86.02 (71.11%) Average number of large basis fcns per batch ... 222.68 (72.52%) Maximum spatial batch extension ... 15.37, 12.77, 16.01 au Average spatial batch extension ... 0.41, 0.34, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.613 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 956 GEPOL Volume ... 1740.6967 GEPOL Surface-area ... 907.6855 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7107878394 0.000000000000 0.00787000 0.00007719 0.0097438 0.015147940 1 -686.7139526051 -0.003164765785 0.00455572 0.00006901 0.0088561 0.013675914 2 -686.7191262633 -0.005173658211 0.00724147 0.00010448 0.0071042 0.010963456 3 -686.7250817549 -0.005955491562 0.01117087 0.00017135 0.0043032 0.006587580 *** 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 -686.72846239 -0.0033806311 0.000176 0.000176 0.002228 0.000017 *** Restarting incremental Fock matrix formation *** 5 -686.72846400 -0.0000016165 0.000215 0.003569 0.003279 0.000027 6 -686.72846199 0.0000020160 0.000276 0.000548 0.000480 0.000005 7 -686.72846593 -0.0000039397 0.000064 0.001338 0.000582 0.000006 8 -686.72846606 -0.0000001313 0.000052 0.001019 0.000231 0.000002 9 -686.72846624 -0.0000001863 0.000030 0.000275 0.000599 0.000005 10 -686.72846625 -0.0000000016 0.000019 0.000070 0.000108 0.000001 11 -686.72846627 -0.0000000246 0.000009 0.000025 0.000340 0.000003 12 -686.72846626 0.0000000104 0.000011 0.000016 0.000075 0.000001 13 -686.72846627 -0.0000000141 0.000003 0.000009 0.000094 0.000001 14 -686.72846628 -0.0000000043 0.000004 0.000008 0.000055 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127665 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127665 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4402 Average number of shells per batch ... 111.30 (48.82%) Average number of basis functions per batch ... 280.09 (48.80%) Average number of large shells per batch ... 77.57 (69.70%) Average number of large basis fcns per batch ... 198.25 (70.78%) Maximum spatial batch extension ... 13.90, 13.47, 16.05 au Average spatial batch extension ... 0.25, 0.23, 0.27 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000022323 Integrated number of electrons ... 112.999812342 Previous integrated no of electrons ... 113.000816943 Old exchange energy = -10.864882405 Eh New exchange energy = -10.864883368 Eh Exchange energy change after final integration = -0.000000963 Eh Total energy after final integration = -686.728489551 Eh Final COS-X integration done in = 14.087 sec Total Energy : -686.72848955 Eh -18686.83222 eV Last Energy change ... 1.2177e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759052 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009052 Total SCF time: 0 days 0 hours 2 min 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.728489551490 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000339366 0.000085557 0.001692972 2 H : 0.000464971 0.000004753 -0.001429582 3 C : 0.000139124 0.000244780 -0.000568487 4 C : -0.000425712 -0.000021907 0.000493878 5 O : 0.000155990 -0.000021968 0.000071909 6 N : 0.000035259 -0.000019554 0.000114544 7 H : 0.000037756 0.000186657 0.000040869 8 H : 0.000055190 -0.000022545 -0.000059886 9 C : -0.000051512 -0.000285917 -0.000334227 10 C : 0.001666921 0.000467804 -0.001447399 11 C : -0.000923481 -0.000013500 0.001987573 12 N : -0.000048357 -0.000489718 -0.002668342 13 C : 0.000171507 -0.000171216 -0.000043258 14 H : -0.000150687 0.000038986 0.000298511 15 H : -0.000179225 -0.000012602 0.000156372 16 H : -0.000734798 0.000087978 0.001064680 17 C : 0.000460136 -0.000157606 0.001742445 18 H : -0.001207935 0.000129116 -0.000295403 19 H : 0.001013653 0.000318604 -0.000527342 20 C : -0.000359463 0.000176650 -0.000716032 21 C : 0.000250102 0.000226047 0.000167560 22 C : -0.000337356 -0.000077901 -0.000072392 23 C : -0.000013115 0.000238923 0.000293086 24 C : -0.000176042 -0.000508736 -0.000046745 25 H : -0.000140699 -0.000109092 -0.000007592 26 H : -0.000064341 0.000049942 0.000078730 27 H : -0.000035279 0.000068324 -0.000036148 28 H : 0.000017831 0.000033980 0.000065688 29 H : 0.000049534 0.000004789 -0.000011878 Difference to translation invariance: : -0.0006693935 0.0004506294 0.0000041055 Norm of the cartesian gradient ... 0.0057628697 RMS gradient ... 0.0006178445 MAX gradient ... 0.0026683423 ------- TIMINGS ------- Total SCF gradient time ... 25.067 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 1.0%) RI-J Coulomb gradient .... 2.144 sec ( 8.6%) COSX gradient .... 13.717 sec ( 54.7%) XC gradient .... 5.587 sec ( 22.3%) CPCM gradient .... 2.096 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.065 sec ( 8.2%) ------------------------------------------------------------------------------ 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.728489551 Eh Current gradient norm .... 0.005762870 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 .... 0.867110255 Lowest eigenvalues of augmented Hessian: -0.002299689 0.006764924 0.009621572 0.011650226 0.015813489 Length of the computed step .... 0.574455503 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.002300 iter: 1 x= -0.004808 g= 95.687711 f(x)= 0.239999 iter: 2 x= -0.007132 g= 37.683132 f(x)= 0.087587 iter: 3 x= -0.008384 g= 19.428390 f(x)= 0.024317 iter: 4 x= -0.008621 g= 14.336797 f(x)= 0.003401 iter: 5 x= -0.008628 g= 13.579403 f(x)= 0.000091 iter: 6 x= -0.008628 g= 13.558809 f(x)= 0.000000 iter: 7 x= -0.008628 g= 13.558794 f(x)= 0.000000 The output lambda is .... -0.008628 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1366783691 RMS(Int)= 0.5201397576 Iter 1: RMS(Cart)= 0.0052724453 RMS(Int)= 0.0017805355 Iter 2: RMS(Cart)= 0.0003135495 RMS(Int)= 0.0000616284 Iter 3: RMS(Cart)= 0.0000242440 RMS(Int)= 0.0000087304 Iter 4: RMS(Cart)= 0.0000016159 RMS(Int)= 0.0000003563 Iter 5: RMS(Cart)= 0.0000001248 RMS(Int)= 0.0000000464 Iter 6: RMS(Cart)= 0.0000000092 RMS(Int)= 0.0000000022 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0014436386 0.0000050000 NO RMS gradient 0.0003705463 0.0001000000 NO MAX gradient 0.0016118484 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1150905581 0.0040000000 NO ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.53 Max(Dihed) 6.59 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0792 -0.000008 -0.0000 1.0791 2. B(C 2,C 0) 1.4357 0.000025 0.0010 1.4367 3. B(C 3,C 2) 1.4708 -0.000245 -0.0011 1.4698 4. B(O 4,C 3) 1.2352 -0.000012 0.0005 1.2358 5. B(N 5,C 3) 1.3480 -0.000067 0.0005 1.3485 6. B(H 6,N 5) 1.0036 0.000192 -0.0003 1.0033 7. B(H 7,N 5) 1.0057 -0.000034 0.0000 1.0058 8. B(C 8,C 0) 1.3858 -0.000193 -0.0012 1.3846 9. B(C 9,C 8) 1.3696 0.000317 0.0007 1.3703 10. B(C 10,C 2) 1.3638 -0.000392 0.0010 1.3648 11. B(N 11,C 10) 1.3505 -0.000334 -0.0014 1.3491 12. B(N 11,C 9) 1.3969 0.000221 -0.0001 1.3968 13. B(C 12,N 11) 1.4489 -0.000063 -0.0007 1.4483 14. B(H 13,C 10) 1.0814 -0.000027 0.0000 1.0814 15. B(H 14,C 8) 1.0839 -0.000008 -0.0000 1.0839 16. B(H 15,C 9) 1.0776 -0.000015 0.0001 1.0777 17. B(C 16,C 12) 1.5006 -0.000308 0.0009 1.5015 18. B(H 17,C 12) 1.0961 0.000137 -0.0005 1.0956 19. B(H 18,C 12) 1.0920 -0.000096 -0.0000 1.0920 20. B(C 19,C 16) 1.3887 -0.000130 -0.0002 1.3885 21. B(C 20,C 19) 1.3862 0.000110 0.0004 1.3866 22. B(C 21,C 20) 1.3854 -0.000065 0.0001 1.3854 23. B(C 22,C 21) 1.3865 -0.000050 0.0005 1.3870 24. B(C 23,C 22) 1.3846 0.000042 -0.0005 1.3841 25. B(C 23,C 16) 1.3904 -0.000002 0.0001 1.3904 26. B(H 24,C 23) 1.0840 0.000156 0.0001 1.0840 27. B(H 25,C 19) 1.0852 0.000076 -0.0002 1.0850 28. B(H 26,C 20) 1.0839 0.000007 -0.0000 1.0839 29. B(H 27,C 21) 1.0838 0.000038 -0.0001 1.0836 30. B(H 28,C 22) 1.0841 0.000071 -0.0001 1.0840 31. A(H 1,C 0,C 2) 119.55 -0.000333 -0.24 119.31 32. A(C 2,C 0,C 8) 117.87 0.000027 0.15 118.02 33. A(H 1,C 0,C 8) 122.58 0.000304 -0.14 122.44 34. A(C 0,C 2,C 10) 118.40 0.000135 -0.06 118.34 35. A(C 0,C 2,C 3) 119.10 -0.000061 0.04 119.14 36. A(C 3,C 2,C 10) 122.49 -0.000075 0.02 122.51 37. A(C 2,C 3,O 4) 120.35 -0.000066 0.04 120.39 38. A(O 4,C 3,N 5) 120.63 0.000368 -0.11 120.52 39. A(C 2,C 3,N 5) 119.03 -0.000303 0.07 119.10 40. A(C 3,N 5,H 7) 118.27 -0.000006 0.02 118.29 41. A(C 3,N 5,H 6) 123.84 -0.000042 -0.00 123.84 42. A(H 6,N 5,H 7) 117.89 0.000048 -0.02 117.87 43. A(C 0,C 8,H 14) 120.36 -0.000033 -0.02 120.34 44. A(C 9,C 8,H 14) 117.88 0.000137 -0.04 117.84 45. A(C 0,C 8,C 9) 121.76 -0.000106 0.06 121.82 46. A(C 8,C 9,N 11) 119.18 -0.000222 0.01 119.19 47. A(N 11,C 9,H 15) 116.42 0.000194 -0.11 116.31 48. A(C 8,C 9,H 15) 124.40 0.000025 0.12 124.52 49. A(C 2,C 10,N 11) 122.79 -0.000078 0.10 122.89 50. A(N 11,C 10,H 13) 114.12 0.000031 -0.01 114.11 51. A(C 2,C 10,H 13) 123.09 0.000049 -0.09 123.00 52. A(C 10,N 11,C 12) 119.89 0.000148 0.51 120.41 53. A(C 9,N 11,C 12) 119.55 -0.000381 -0.47 119.08 54. A(C 9,N 11,C 10) 119.50 0.000161 0.22 119.71 55. A(H 17,C 12,H 18) 106.79 -0.000154 0.19 106.97 56. A(C 16,C 12,H 18) 108.60 0.000106 0.32 108.92 57. A(N 11,C 12,H 18) 107.11 0.000291 -0.11 107.01 58. A(C 16,C 12,H 17) 109.89 0.000144 0.10 109.99 59. A(N 11,C 12,H 17) 109.53 0.000335 0.07 109.60 60. A(N 11,C 12,C 16) 114.60 -0.000691 -0.53 114.07 61. A(C 12,C 16,C 19) 119.54 0.000254 0.38 119.92 62. A(C 19,C 16,C 23) 118.96 0.000259 0.00 118.97 63. A(C 12,C 16,C 23) 121.40 -0.000520 -0.36 121.04 64. A(C 20,C 19,H 25) 119.82 -0.000023 0.04 119.86 65. A(C 16,C 19,H 25) 119.48 0.000011 0.01 119.50 66. A(C 16,C 19,C 20) 120.70 0.000012 -0.05 120.64 67. A(C 21,C 20,H 26) 120.22 0.000080 -0.01 120.21 68. A(C 19,C 20,H 26) 119.78 0.000145 -0.03 119.75 69. A(C 19,C 20,C 21) 119.99 -0.000224 0.04 120.04 70. A(C 22,C 21,H 27) 120.14 -0.000060 -0.02 120.12 71. A(C 20,C 21,H 27) 120.22 -0.000107 0.03 120.25 72. A(C 20,C 21,C 22) 119.65 0.000167 -0.01 119.64 73. A(C 23,C 22,H 28) 119.70 -0.000020 0.03 119.72 74. A(C 21,C 22,H 28) 120.04 -0.000079 0.02 120.06 75. A(C 21,C 22,C 23) 120.27 0.000100 -0.05 120.22 76. A(C 22,C 23,H 24) 119.79 0.000246 0.01 119.80 77. A(C 16,C 23,H 24) 119.78 0.000068 -0.09 119.69 78. A(C 16,C 23,C 22) 120.43 -0.000314 0.07 120.50 79. D(C 10,C 2,C 0,C 8) 4.71 0.000420 -1.30 3.42 80. D(C 3,C 2,C 0,C 8) -174.52 0.000548 -1.88 -176.40 81. D(C 3,C 2,C 0,H 1) 5.80 0.000804 -3.73 2.07 82. D(C 10,C 2,C 0,H 1) -174.97 0.000675 -3.15 -178.12 83. D(N 5,C 3,C 2,C 10) -2.23 -0.000019 0.04 -2.19 84. D(O 4,C 3,C 2,C 10) 178.12 0.000017 0.01 178.13 85. D(N 5,C 3,C 2,C 0) 176.96 -0.000152 0.67 177.63 86. D(O 4,C 3,C 2,C 0) -2.69 -0.000115 0.64 -2.05 87. D(H 7,N 5,C 3,O 4) -1.47 -0.000067 0.09 -1.38 88. D(H 6,N 5,C 3,O 4) 178.73 -0.000055 0.10 178.83 89. D(H 7,N 5,C 3,C 2) 178.88 -0.000029 0.06 178.94 90. D(H 6,N 5,C 3,C 2) -0.92 -0.000018 0.07 -0.85 91. D(C 9,C 8,C 0,C 2) -3.42 -0.000226 0.85 -2.57 92. D(C 9,C 8,C 0,H 1) 176.25 -0.000492 2.77 179.02 93. D(H 14,C 8,C 0,H 1) -4.42 -0.000596 3.42 -1.00 94. D(H 14,C 8,C 0,C 2) 175.90 -0.000330 1.51 177.41 95. D(H 15,C 9,C 8,H 14) -2.83 -0.000408 1.23 -1.59 96. D(N 11,C 9,C 8,H 14) 178.00 -0.000163 0.22 178.22 97. D(N 11,C 9,C 8,C 0) -2.65 -0.000265 0.86 -1.80 98. D(H 15,C 9,C 8,C 0) 176.52 -0.000511 1.87 178.39 99. D(H 13,C 10,C 2,C 3) -1.68 -0.000092 0.34 -1.34 100. D(H 13,C 10,C 2,C 0) 179.12 0.000041 -0.29 178.83 101. D(N 11,C 10,C 2,C 3) 179.35 -0.000210 0.60 179.95 102. D(N 11,C 10,C 2,C 0) 0.15 -0.000078 -0.04 0.11 103. D(C 9,N 11,C 10,H 13) 174.59 -0.000563 2.01 176.60 104. D(C 9,N 11,C 10,C 2) -6.35 -0.000454 1.77 -4.58 105. D(C 12,N 11,C 9,H 15) -3.50 0.000473 -1.57 -5.08 106. D(C 12,N 11,C 9,C 8) 175.73 0.000245 -0.64 175.10 107. D(C 10,N 11,C 9,H 15) -171.67 0.000849 -3.13 -174.80 108. D(C 12,N 11,C 10,C 2) -174.48 -0.000013 0.34 -174.14 109. D(C 10,N 11,C 9,C 8) 7.57 0.000622 -2.19 5.37 110. D(C 12,N 11,C 10,H 13) 6.46 -0.000122 0.58 7.04 111. D(H 18,C 12,N 11,C 10) -23.14 -0.001612 6.40 -16.74 112. D(H 18,C 12,N 11,C 9) 168.74 -0.001235 4.83 173.57 113. D(H 17,C 12,N 11,C 10) 92.32 -0.001465 6.59 98.91 114. D(H 17,C 12,N 11,C 9) -75.80 -0.001089 5.03 -70.78 115. D(C 16,C 12,N 11,C 10) -143.67 -0.001519 6.39 -137.28 116. D(C 16,C 12,N 11,C 9) 48.21 -0.001143 4.82 53.03 117. D(C 23,C 16,C 12,H 18) -81.12 -0.000379 1.32 -79.79 118. D(C 23,C 16,C 12,H 17) 162.41 -0.000334 0.86 163.27 119. D(C 23,C 16,C 12,N 11) 38.59 -0.000379 1.09 39.68 120. D(C 19,C 16,C 12,H 18) 95.21 -0.000483 1.90 97.11 121. D(C 19,C 16,C 12,H 17) -21.27 -0.000439 1.44 -19.83 122. D(C 19,C 16,C 12,N 11) -145.09 -0.000484 1.67 -143.42 123. D(H 25,C 19,C 16,C 23) -179.81 -0.000047 0.20 -179.60 124. D(H 25,C 19,C 16,C 12) 3.78 0.000084 -0.34 3.44 125. D(C 20,C 19,C 16,C 23) 0.27 -0.000049 0.27 0.54 126. D(C 20,C 19,C 16,C 12) -176.14 0.000082 -0.27 -176.42 127. D(H 26,C 20,C 19,H 25) -0.15 -0.000016 0.07 -0.08 128. D(H 26,C 20,C 19,C 16) 179.77 -0.000014 -0.00 179.77 129. D(C 21,C 20,C 19,H 25) 179.61 0.000009 -0.04 179.57 130. D(C 21,C 20,C 19,C 16) -0.47 0.000011 -0.11 -0.58 131. D(H 27,C 21,C 20,H 26) -0.15 0.000046 -0.16 -0.31 132. D(H 27,C 21,C 20,C 19) -179.90 0.000021 -0.05 -179.95 133. D(C 22,C 21,C 20,H 26) 179.91 0.000031 -0.14 179.77 134. D(C 22,C 21,C 20,C 19) 0.15 0.000006 -0.03 0.13 135. D(H 28,C 22,C 21,H 27) 0.28 -0.000012 0.10 0.38 136. D(H 28,C 22,C 21,C 20) -179.78 0.000003 0.07 -179.70 137. D(C 23,C 22,C 21,H 27) -179.58 0.000002 0.03 -179.55 138. D(C 23,C 22,C 21,C 20) 0.36 0.000017 0.00 0.37 139. D(H 24,C 23,C 16,C 12) -3.60 -0.000079 0.29 -3.32 140. D(C 22,C 23,C 16,C 19) 0.25 0.000071 -0.29 -0.04 141. D(C 22,C 23,C 16,C 12) 176.59 -0.000033 0.30 176.89 142. D(H 24,C 23,C 22,H 28) -0.23 0.000005 0.14 -0.10 143. D(H 24,C 23,C 22,C 21) 179.63 -0.000009 0.21 179.83 144. D(C 16,C 23,C 22,H 28) 179.57 -0.000041 0.09 179.66 145. D(C 16,C 23,C 22,C 21) -0.57 -0.000055 0.16 -0.41 146. D(H 24,C 23,C 16,C 19) -179.94 0.000025 -0.31 -180.25 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.085708 0.223747 0.283553 H -0.158536 -0.827034 0.256359 C -0.785930 1.167598 -0.359252 C -2.016593 0.684438 -1.001284 O -2.278764 -0.523040 -1.020915 N -2.857624 1.576978 -1.562121 H -2.702761 2.568266 -1.560068 H -3.688145 1.231764 -2.012300 C 1.198892 0.712714 0.945927 C 1.504804 2.048400 0.953679 C -0.434557 2.486293 -0.344410 N 0.692945 2.936455 0.244131 C 0.953044 4.357989 0.339492 H -1.023749 3.258526 -0.819735 H 1.859243 0.038586 1.479103 H 2.344176 2.479851 1.474040 C 2.371059 4.743272 0.030752 H 0.676496 4.715938 1.337366 H 0.288725 4.852726 -0.372043 C 2.979241 5.771273 0.738675 C 4.261699 6.188729 0.416854 C 4.954346 5.571182 -0.611905 C 4.356659 4.537252 -1.317344 C 3.072540 4.129205 -1.000844 H 2.610699 3.322476 -1.558483 H 2.442175 6.252118 1.549541 H 4.721245 6.995137 0.976679 H 5.957052 5.894206 -0.865830 H 4.894122 4.046096 -2.120435 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.161964 0.422820 0.535837 1 H 1.0000 0 1.008 -0.299590 -1.562868 0.484447 2 C 6.0000 0 12.011 -1.485193 2.206441 -0.678888 3 C 6.0000 0 12.011 -3.810809 1.293401 -1.892153 4 O 8.0000 0 15.999 -4.306241 -0.988402 -1.929250 5 N 7.0000 0 14.007 -5.400126 2.980057 -2.951981 6 H 1.0000 0 1.008 -5.107478 4.853319 -2.948102 7 H 1.0000 0 1.008 -6.969583 2.327697 -3.802697 8 C 6.0000 0 12.011 2.265577 1.346834 1.787542 9 C 6.0000 0 12.011 2.843667 3.870915 1.802192 10 C 6.0000 0 12.011 -0.821194 4.698413 -0.650841 11 N 7.0000 0 14.007 1.309477 5.549095 0.461341 12 C 6.0000 0 12.011 1.800993 8.235405 0.641547 13 H 1.0000 0 1.008 -1.934605 6.157721 -1.549074 14 H 1.0000 0 1.008 3.513460 0.072917 2.795099 15 H 1.0000 0 1.008 4.429850 4.686239 2.785532 16 C 6.0000 0 12.011 4.480653 8.963485 0.058113 17 H 1.0000 0 1.008 1.278393 8.911831 2.527256 18 H 1.0000 0 1.008 0.545611 9.170324 -0.703059 19 C 6.0000 0 12.011 5.629950 10.906126 1.395893 20 C 6.0000 0 12.011 8.053444 11.695002 0.787740 21 C 6.0000 0 12.011 9.362357 10.528009 -1.156334 22 C 6.0000 0 12.011 8.232892 8.574163 -2.489420 23 C 6.0000 0 12.011 5.806258 7.803066 -1.891321 24 H 1.0000 0 1.008 4.933507 6.278569 -2.945107 25 H 1.0000 0 1.008 4.615042 11.814791 2.928209 26 H 1.0000 0 1.008 8.921861 13.218894 1.845655 27 H 1.0000 0 1.008 11.257196 11.138434 -1.636181 28 H 1.0000 0 1.008 9.248550 7.646013 -4.007041 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079135955232 0.00000000 0.00000000 C 1 2 0 1.436595581253 119.41565298 0.00000000 C 3 1 2 1.469755560816 119.17745148 2.06310673 O 4 3 1 1.235768199665 120.38372921 357.95141831 N 4 3 1 1.348516550709 119.09831503 177.63071085 H 6 4 3 1.003313315522 123.83612835 359.15417222 H 6 4 3 1.005782945360 118.29232430 178.94247601 C 1 2 3 1.384559946176 122.54110230 178.39764915 C 9 1 2 1.370291933332 121.76484107 179.02173860 C 3 1 2 1.364785093215 118.27754316 181.89098539 N 11 3 1 1.349180722592 122.83942215 0.11752744 C 12 11 3 1.448276207811 120.41777916 185.84457898 H 11 3 1 1.081399000174 123.02027828 178.83367547 H 9 1 2 1.083876928889 120.36579442 359.00267218 H 10 9 1 1.077715583284 124.52967324 178.39391858 C 13 12 11 1.501509552941 114.07462439 222.70228753 H 13 12 11 1.095609349918 109.59191808 98.89372956 H 13 12 11 1.091955705755 107.01034743 343.24203075 C 17 13 12 1.388461881717 119.92147156 216.57677067 C 20 17 13 1.386555357236 120.64466280 183.57315073 C 21 20 17 1.385448914659 120.03678549 359.41509334 C 22 21 20 1.387042272507 119.63582811 0.12860049 C 23 22 21 1.384065573369 120.21538945 0.36421407 H 24 23 22 1.084006382876 119.80529083 179.81455657 H 20 17 13 1.084968389495 119.49567291 3.42997711 H 21 20 17 1.083919644655 119.75236873 179.77225149 H 22 21 20 1.083623924056 120.24768328 180.04425746 H 23 22 21 1.083999410254 120.05903165 180.29162137 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039271416656 0.00000000 0.00000000 C 1 2 0 2.714772213770 119.41565298 0.00000000 C 3 1 2 2.777435493750 119.17745148 2.06310673 O 4 3 1 2.335263462376 120.38372921 357.95141831 N 4 3 1 2.548326967900 119.09831503 177.63071085 H 6 4 3 1.895987392853 123.83612835 359.15417222 H 6 4 3 1.900654316899 118.29232430 178.94247601 C 1 2 3 2.616439114269 122.54110230 178.39764915 C 9 1 2 2.589476477519 121.76484107 179.02173860 C 3 1 2 2.579070057835 118.27754316 181.89098539 N 11 3 1 2.549582070865 122.83942215 0.11752744 C 12 11 3 2.736845399038 120.41777916 185.84457898 H 11 3 1 2.043547951825 123.02027828 178.83367547 H 9 1 2 2.048230558477 120.36579442 359.00267218 H 10 9 1 2.036587302665 124.52967324 178.39391858 C 13 12 11 2.837441842526 114.07462439 222.70228753 H 13 12 11 2.070401621108 109.59191808 98.89372956 H 13 12 11 2.063497234250 107.01034743 343.24203075 C 17 13 12 2.623812703834 119.92147156 216.57677067 C 20 17 13 2.620209894698 120.64466280 183.57315073 C 21 20 17 2.618119021244 120.03678549 359.41509334 C 22 21 20 2.621130031211 119.63582811 0.12860049 C 23 22 21 2.615504885057 120.21538945 0.36421407 H 24 23 22 2.048475191058 119.80529083 179.81455657 H 20 17 13 2.050293120107 119.49567291 3.42997711 H 21 20 17 2.048311279575 119.75236873 179.77225149 H 22 21 20 2.047752448631 120.24768328 180.04425746 H 23 22 21 2.048462014712 120.05903165 180.29162137 ************************************************************ * 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 ... 7.714e-06 Time for diagonalization ... 0.056 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.049 sec Total time needed ... 0.107 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33492 ( 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 ... 33492 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 119.97 (52.62%) Average number of basis functions per batch ... 303.71 (52.91%) Average number of large shells per batch ... 85.45 (71.22%) Average number of large basis fcns per batch ... 221.19 (72.83%) Maximum spatial batch extension ... 17.70, 13.20, 17.05 au Average spatial batch extension ... 0.40, 0.35, 0.46 au Time for grid setup = 0.178 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12241 ( 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 ... 12241 Total number of batches ... 206 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.37 (54.99%) Average number of basis functions per batch ... 317.96 (55.39%) Average number of large shells per batch ... 90.93 (72.53%) Average number of large basis fcns per batch ... 236.63 (74.42%) Maximum spatial batch extension ... 13.24, 13.29, 19.00 au Average spatial batch extension ... 0.52, 0.41, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15486 ( 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 ... 15486 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 534 Average number of shells per batch ... 123.24 (54.05%) Average number of basis functions per batch ... 312.33 (54.41%) Average number of large shells per batch ... 89.15 (72.34%) Average number of large basis fcns per batch ... 231.27 (74.05%) Maximum spatial batch extension ... 12.75, 14.49, 20.17 au Average spatial batch extension ... 0.50, 0.41, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29194 ( 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 ... 29194 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 120.02 (52.64%) Average number of basis functions per batch ... 304.42 (53.03%) Average number of large shells per batch ... 85.28 (71.06%) Average number of large basis fcns per batch ... 220.38 (72.40%) Maximum spatial batch extension ... 16.98, 12.72, 16.34 au Average spatial batch extension ... 0.42, 0.36, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.601 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 952 GEPOL Volume ... 1744.9601 GEPOL Surface-area ... 906.6703 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7100596980 0.000000000000 0.00820949 0.00008343 0.0095860 0.015987574 1 -686.7134942055 -0.003434507502 0.00489438 0.00006496 0.0087177 0.014433374 2 -686.7191051085 -0.005610902977 0.00565062 0.00009218 0.0069880 0.011569351 3 -686.7255586455 -0.006453537029 0.01061968 0.00015542 0.0042336 0.006953006 *** 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 -686.72922019 -0.0036615439 0.000156 0.000156 0.002786 0.000021 *** Restarting incremental Fock matrix formation *** 5 -686.72922147 -0.0000012853 0.000139 0.002293 0.003409 0.000030 6 -686.72922030 0.0000011780 0.000206 0.000540 0.001022 0.000006 7 -686.72922262 -0.0000023235 0.000045 0.000919 0.000497 0.000005 8 -686.72922269 -0.0000000668 0.000040 0.000757 0.000116 0.000002 9 -686.72922280 -0.0000001155 0.000028 0.000243 0.000582 0.000005 10 -686.72922281 -0.0000000064 0.000014 0.000028 0.000164 0.000001 11 -686.72922283 -0.0000000221 0.000006 0.000017 0.000290 0.000002 12 -686.72922282 0.0000000145 0.000010 0.000012 0.000066 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127616 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127616 Total number of batches ... 2011 Average number of points per batch ... 63 Average number of grid points per atom ... 4401 Average number of shells per batch ... 111.48 (48.89%) Average number of basis functions per batch ... 280.50 (48.87%) Average number of large shells per batch ... 77.72 (69.71%) Average number of large basis fcns per batch ... 198.51 (70.77%) Maximum spatial batch extension ... 13.94, 13.47, 18.97 au Average spatial batch extension ... 0.25, 0.24, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000313833 Integrated number of electrons ... 113.000152815 Previous integrated no of electrons ... 112.999171806 Old exchange energy = -10.864839712 Eh New exchange energy = -10.864861522 Eh Exchange energy change after final integration = -0.000021810 Eh Total energy after final integration = -686.729558460 Eh Final COS-X integration done in = 14.245 sec Total Energy : -686.72955846 Eh -18686.86131 eV Last Energy change ... -1.0442e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758971 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008971 Total SCF time: 0 days 0 hours 2 min 6 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.729558460372 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000861043 0.000077389 0.000207095 2 H : -0.000224002 0.000113961 -0.000515831 3 C : -0.000563170 0.000021048 -0.000307714 4 C : -0.000007661 0.000092208 0.000375734 5 O : 0.000017840 -0.000133658 0.000043551 6 N : -0.000101612 0.000168556 0.000316865 7 H : 0.000005479 0.000060000 -0.000020219 8 H : 0.000017420 0.000035625 -0.000163994 9 C : -0.000604966 -0.000266320 0.000289233 10 C : 0.001248872 0.000436332 -0.000685680 11 C : -0.000750272 0.000019154 0.001906494 12 N : 0.000434769 -0.000313900 -0.002823977 13 C : 0.000148103 0.000212706 0.000889766 14 H : -0.000079350 -0.000246567 0.000005934 15 H : 0.000090770 -0.000021614 -0.000208702 16 H : -0.000485664 0.000136097 0.000630407 17 C : 0.000080972 -0.000226980 0.001348693 18 H : -0.000959226 0.000235770 -0.000185618 19 H : 0.000744362 -0.000021687 -0.000718921 20 C : -0.000176680 0.000175999 -0.000306230 21 C : 0.000275018 0.000147775 -0.000032499 22 C : -0.000094533 0.000198645 0.000099795 23 C : -0.000253009 -0.000057708 0.000125733 24 C : -0.000011474 -0.000283871 -0.000108460 25 H : -0.000205810 -0.000076907 0.000094201 26 H : -0.000074652 -0.000016848 0.000019524 27 H : -0.000048985 0.000061029 -0.000054108 28 H : -0.000031095 -0.000002470 -0.000036215 29 H : 0.000032691 -0.000001609 -0.000007708 Difference to translation invariance: : -0.0007148205 0.0005221549 0.0001771480 Norm of the cartesian gradient ... 0.0048194860 RMS gradient ... 0.0005167031 MAX gradient ... 0.0028239769 ------- TIMINGS ------- Total SCF gradient time ... 25.345 sec One electron gradient .... 0.314 sec ( 1.2%) Prescreening matrices .... 0.247 sec ( 1.0%) RI-J Coulomb gradient .... 2.151 sec ( 8.5%) COSX gradient .... 14.025 sec ( 55.3%) XC gradient .... 5.606 sec ( 22.1%) CPCM gradient .... 2.073 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.041 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.729558460 Eh Current gradient norm .... 0.004819486 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 .... 0.898255050 Lowest eigenvalues of augmented Hessian: -0.001382766 0.005602875 0.009398605 0.011639528 0.015817682 Length of the computed step .... 0.489253617 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001383 iter: 1 x= -0.003147 g= 84.679363 f(x)= 0.149369 iter: 2 x= -0.004458 g= 37.452957 f(x)= 0.049114 iter: 3 x= -0.004916 g= 22.973435 f(x)= 0.010521 iter: 4 x= -0.004955 g= 19.704799 f(x)= 0.000774 iter: 5 x= -0.004956 g= 19.454101 f(x)= 0.000005 iter: 6 x= -0.004956 g= 19.452495 f(x)= 0.000000 iter: 7 x= -0.004956 g= 19.452495 f(x)= 0.000000 The output lambda is .... -0.004956 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.1366365073 RMS(Int)= 1.1585881017 Iter 1: RMS(Cart)= 0.0050192543 RMS(Int)= 0.0018092091 Iter 2: RMS(Cart)= 0.0003201308 RMS(Int)= 0.0000691964 Iter 3: RMS(Cart)= 0.0000250584 RMS(Int)= 0.0000093412 Iter 4: RMS(Cart)= 0.0000018601 RMS(Int)= 0.0000004703 Iter 5: RMS(Cart)= 0.0000001490 RMS(Int)= 0.0000000546 Iter 6: RMS(Cart)= 0.0000000122 RMS(Int)= 0.0000000034 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010689089 0.0000050000 NO RMS gradient 0.0003109282 0.0001000000 NO MAX gradient 0.0013767067 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1227966715 0.0040000000 NO ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.50 Max(Dihed) 7.04 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(H 1,C 0) 1.0791 -0.000037 0.0001 1.0792 2. B(C 2,C 0) 1.4366 0.000014 0.0009 1.4375 3. B(C 3,C 2) 1.4698 -0.000313 -0.0003 1.4695 4. B(O 4,C 3) 1.2358 0.000133 0.0003 1.2360 5. B(N 5,C 3) 1.3485 0.000115 0.0003 1.3488 6. B(H 6,N 5) 1.0033 0.000053 -0.0001 1.0032 7. B(H 7,N 5) 1.0058 0.000035 -0.0000 1.0058 8. B(C 8,C 0) 1.3846 -0.000112 -0.0005 1.3841 9. B(C 9,C 8) 1.3703 0.000439 -0.0000 1.3703 10. B(C 10,C 2) 1.3648 -0.000378 0.0013 1.3661 11. B(N 11,C 10) 1.3492 -0.000163 -0.0010 1.3482 12. B(N 11,C 9) 1.3969 0.000184 -0.0005 1.3963 13. B(C 12,N 11) 1.4483 0.000067 -0.0011 1.4472 14. B(H 13,C 10) 1.0814 -0.000155 0.0004 1.0818 15. B(H 14,C 8) 1.0839 -0.000014 0.0000 1.0839 16. B(H 15,C 9) 1.0777 -0.000012 0.0004 1.0781 17. B(C 16,C 12) 1.5015 -0.000482 0.0014 1.5029 18. B(H 17,C 12) 1.0956 0.000130 -0.0007 1.0949 19. B(H 18,C 12) 1.0920 -0.000013 -0.0001 1.0919 20. B(C 19,C 16) 1.3885 -0.000012 -0.0001 1.3883 21. B(C 20,C 19) 1.3866 0.000249 -0.0000 1.3866 22. B(C 21,C 20) 1.3854 -0.000038 0.0002 1.3856 23. B(C 22,C 21) 1.3870 0.000157 0.0002 1.3873 24. B(C 23,C 22) 1.3841 -0.000148 -0.0002 1.3839 25. B(C 23,C 16) 1.3904 -0.000090 0.0001 1.3906 26. B(H 24,C 23) 1.0840 0.000105 0.0001 1.0841 27. B(H 25,C 19) 1.0850 0.000014 -0.0001 1.0848 28. B(H 26,C 20) 1.0839 -0.000012 0.0000 1.0839 29. B(H 27,C 21) 1.0836 0.000001 -0.0001 1.0835 30. B(H 28,C 22) 1.0840 0.000053 -0.0002 1.0838 31. A(H 1,C 0,C 2) 119.42 -0.000532 -0.16 119.26 32. A(C 2,C 0,C 8) 118.02 0.000107 0.12 118.14 33. A(H 1,C 0,C 8) 122.54 0.000420 -0.30 122.24 34. A(C 0,C 2,C 10) 118.28 -0.000089 0.00 118.28 35. A(C 0,C 2,C 3) 119.18 0.000279 -0.04 119.14 36. A(C 3,C 2,C 10) 122.54 -0.000191 0.06 122.60 37. A(C 2,C 3,O 4) 120.38 0.000086 0.00 120.39 38. A(O 4,C 3,N 5) 120.52 0.000265 -0.14 120.38 39. A(C 2,C 3,N 5) 119.10 -0.000350 0.13 119.23 40. A(C 3,N 5,H 7) 118.29 0.000071 -0.01 118.29 41. A(C 3,N 5,H 6) 123.84 -0.000040 0.01 123.84 42. A(H 6,N 5,H 7) 117.87 -0.000032 -0.00 117.87 43. A(C 0,C 8,H 14) 120.37 -0.000010 -0.02 120.34 44. A(C 9,C 8,H 14) 117.87 0.000040 -0.07 117.80 45. A(C 0,C 8,C 9) 121.76 -0.000030 0.06 121.82 46. A(C 8,C 9,N 11) 119.15 -0.000285 0.05 119.20 47. A(N 11,C 9,H 15) 116.32 0.000117 -0.12 116.20 48. A(C 8,C 9,H 15) 124.53 0.000168 0.07 124.60 49. A(C 2,C 10,N 11) 122.84 0.000190 0.01 122.85 50. A(N 11,C 10,H 13) 114.13 0.000128 -0.05 114.08 51. A(C 2,C 10,H 13) 123.02 -0.000318 0.02 123.04 52. A(C 10,N 11,C 12) 120.42 0.000113 0.50 120.91 53. A(C 9,N 11,C 12) 119.09 -0.000228 -0.39 118.70 54. A(C 9,N 11,C 10) 119.68 0.000058 0.21 119.89 55. A(H 17,C 12,H 18) 106.97 -0.000066 0.09 107.06 56. A(C 16,C 12,H 18) 108.92 0.000163 0.43 109.35 57. A(N 11,C 12,H 18) 107.01 0.000001 0.10 107.11 58. A(C 16,C 12,H 17) 109.99 0.000273 -0.09 109.90 59. A(N 11,C 12,H 17) 109.59 0.000589 -0.16 109.43 60. A(N 11,C 12,C 16) 114.07 -0.000925 -0.36 113.71 61. A(C 12,C 16,C 19) 119.92 0.000727 0.19 120.11 62. A(C 19,C 16,C 23) 118.96 0.000192 -0.01 118.96 63. A(C 12,C 16,C 23) 121.04 -0.000924 -0.15 120.89 64. A(C 20,C 19,H 25) 119.86 0.000095 0.01 119.87 65. A(C 16,C 19,H 25) 119.50 -0.000017 0.02 119.52 66. A(C 16,C 19,C 20) 120.64 -0.000078 -0.04 120.61 67. A(C 21,C 20,H 26) 120.21 0.000045 -0.01 120.20 68. A(C 19,C 20,H 26) 119.75 0.000082 -0.04 119.72 69. A(C 19,C 20,C 21) 120.04 -0.000127 0.04 120.08 70. A(C 22,C 21,H 27) 120.12 -0.000088 0.00 120.12 71. A(C 20,C 21,H 27) 120.25 0.000020 0.01 120.26 72. A(C 20,C 21,C 22) 119.64 0.000068 -0.01 119.62 73. A(C 23,C 22,H 28) 119.73 0.000004 0.01 119.74 74. A(C 21,C 22,H 28) 120.06 -0.000053 0.03 120.09 75. A(C 21,C 22,C 23) 120.22 0.000049 -0.04 120.17 76. A(C 22,C 23,H 24) 119.81 0.000246 -0.02 119.78 77. A(C 16,C 23,H 24) 119.70 -0.000142 -0.03 119.66 78. A(C 16,C 23,C 22) 120.50 -0.000105 0.06 120.56 79. D(C 10,C 2,C 0,C 8) 3.42 0.000421 -1.37 2.06 80. D(C 3,C 2,C 0,C 8) -176.41 0.000437 -1.76 -178.17 81. D(C 3,C 2,C 0,H 1) 2.06 0.000258 -2.78 -0.72 82. D(C 10,C 2,C 0,H 1) -178.11 0.000242 -2.39 -180.49 83. D(N 5,C 3,C 2,C 10) -2.19 -0.000041 0.02 -2.17 84. D(O 4,C 3,C 2,C 10) 178.13 -0.000042 0.10 178.23 85. D(N 5,C 3,C 2,C 0) 177.63 -0.000058 0.41 178.04 86. D(O 4,C 3,C 2,C 0) -2.05 -0.000059 0.49 -1.56 87. D(H 7,N 5,C 3,O 4) -1.38 -0.000139 0.37 -1.01 88. D(H 6,N 5,C 3,O 4) 178.83 0.000029 -0.09 178.74 89. D(H 7,N 5,C 3,C 2) 178.94 -0.000139 0.44 179.38 90. D(H 6,N 5,C 3,C 2) -0.85 0.000029 -0.02 -0.86 91. D(C 9,C 8,C 0,C 2) -2.56 -0.000274 0.89 -1.67 92. D(C 9,C 8,C 0,H 1) 179.02 -0.000074 2.04 181.06 93. D(H 14,C 8,C 0,H 1) -1.00 0.000016 2.24 1.24 94. D(H 14,C 8,C 0,C 2) 177.42 -0.000184 1.09 178.51 95. D(H 15,C 9,C 8,H 14) -1.59 -0.000348 1.56 -0.03 96. D(N 11,C 9,C 8,H 14) 178.23 -0.000252 0.73 178.96 97. D(N 11,C 9,C 8,C 0) -1.79 -0.000164 0.93 -0.86 98. D(H 15,C 9,C 8,C 0) 178.39 -0.000260 1.75 180.15 99. D(H 13,C 10,C 2,C 3) -1.34 -0.000141 0.54 -0.80 100. D(H 13,C 10,C 2,C 0) 178.83 -0.000125 0.16 178.99 101. D(N 11,C 10,C 2,C 3) 179.94 -0.000129 0.41 180.35 102. D(N 11,C 10,C 2,C 0) 0.12 -0.000113 0.02 0.14 103. D(C 9,N 11,C 10,H 13) 176.62 -0.000330 1.65 178.27 104. D(C 9,N 11,C 10,C 2) -4.56 -0.000346 1.80 -2.76 105. D(C 12,N 11,C 9,H 15) -5.06 0.000214 -1.11 -6.17 106. D(C 12,N 11,C 9,C 8) 175.10 0.000125 -0.37 174.74 107. D(C 10,N 11,C 9,H 15) -174.80 0.000562 -3.00 -177.80 108. D(C 12,N 11,C 10,C 2) -174.16 0.000041 -0.01 -174.17 109. D(C 10,N 11,C 9,C 8) 5.37 0.000472 -2.26 3.11 110. D(C 12,N 11,C 10,H 13) 7.02 0.000058 -0.16 6.87 111. D(H 18,C 12,N 11,C 10) -16.76 -0.001377 6.97 -9.79 112. D(H 18,C 12,N 11,C 9) 173.59 -0.001021 5.08 178.67 113. D(H 17,C 12,N 11,C 10) 98.89 -0.001154 7.04 105.93 114. D(H 17,C 12,N 11,C 9) -70.76 -0.000797 5.15 -65.62 115. D(C 16,C 12,N 11,C 10) -137.30 -0.001010 6.50 -130.80 116. D(C 16,C 12,N 11,C 9) 53.05 -0.000654 4.61 57.65 117. D(C 23,C 16,C 12,H 18) -79.79 -0.000053 1.38 -78.41 118. D(C 23,C 16,C 12,H 17) 163.27 -0.000224 1.07 164.34 119. D(C 23,C 16,C 12,N 11) 39.68 -0.000534 1.65 41.33 120. D(C 19,C 16,C 12,H 18) 97.11 -0.000155 2.15 99.26 121. D(C 19,C 16,C 12,H 17) -19.83 -0.000325 1.84 -17.99 122. D(C 19,C 16,C 12,N 11) -143.42 -0.000636 2.42 -141.00 123. D(H 25,C 19,C 16,C 23) -179.60 -0.000039 0.26 -179.34 124. D(H 25,C 19,C 16,C 12) 3.43 0.000096 -0.46 2.97 125. D(C 20,C 19,C 16,C 23) 0.54 0.000029 0.11 0.65 126. D(C 20,C 19,C 16,C 12) -176.43 0.000163 -0.61 -177.04 127. D(H 26,C 20,C 19,H 25) -0.08 0.000003 0.03 -0.05 128. D(H 26,C 20,C 19,C 16) 179.77 -0.000065 0.18 179.95 129. D(C 21,C 20,C 19,H 25) 179.56 0.000031 -0.12 179.44 130. D(C 21,C 20,C 19,C 16) -0.58 -0.000038 0.03 -0.55 131. D(H 27,C 21,C 20,H 26) -0.31 0.000036 -0.17 -0.49 132. D(H 27,C 21,C 20,C 19) -179.96 0.000008 -0.02 -179.98 133. D(C 22,C 21,C 20,H 26) 179.77 0.000028 -0.18 179.59 134. D(C 22,C 21,C 20,C 19) 0.13 -0.000000 -0.03 0.10 135. D(H 28,C 22,C 21,H 27) 0.38 0.000014 0.03 0.40 136. D(H 28,C 22,C 21,C 20) -179.71 0.000022 0.03 -179.68 137. D(C 23,C 22,C 21,H 27) -179.55 0.000040 -0.11 -179.67 138. D(C 23,C 22,C 21,C 20) 0.36 0.000049 -0.11 0.26 139. D(H 24,C 23,C 16,C 12) -3.33 -0.000101 0.46 -2.88 140. D(C 22,C 23,C 16,C 19) -0.04 0.000020 -0.25 -0.29 141. D(C 22,C 23,C 16,C 12) 176.89 -0.000064 0.53 177.41 142. D(H 24,C 23,C 22,H 28) -0.11 0.000005 0.17 0.05 143. D(H 24,C 23,C 22,C 21) 179.81 -0.000021 0.31 180.12 144. D(C 16,C 23,C 22,H 28) 179.66 -0.000032 0.11 179.77 145. D(C 16,C 23,C 22,C 21) -0.41 -0.000059 0.25 -0.16 146. D(H 24,C 23,C 16,C 19) 179.73 -0.000017 -0.32 179.42 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.073120 0.237034 0.347908 H -0.190471 -0.809518 0.347444 C -0.760681 1.175173 -0.352527 C -1.946321 0.684184 -1.068472 O -2.206743 -0.523874 -1.092107 N -2.751609 1.567919 -1.692815 H -2.600035 2.559598 -1.691646 H -3.553948 1.215516 -2.186420 C 1.162028 0.727007 1.047536 C 1.472764 2.061558 1.055580 C -0.410136 2.495243 -0.326219 N 0.680579 2.948847 0.323939 C 0.946076 4.367454 0.430714 H -0.971239 3.265279 -0.838490 H 1.801164 0.054813 1.608363 H 2.309223 2.492523 1.581741 C 2.349561 4.749985 0.052983 H 0.730497 4.702360 1.450638 H 0.241359 4.877168 -0.229394 C 3.022853 5.727508 0.773112 C 4.294686 6.131533 0.396627 C 4.911429 5.551471 -0.700231 C 4.248412 4.567345 -1.418846 C 2.976135 4.171305 -1.045274 H 2.464544 3.400257 -1.610161 H 2.546874 6.177357 1.637936 H 4.806847 6.896526 0.968828 H 5.905417 5.864756 -0.996706 H 4.725826 4.104816 -2.274861 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.138177 0.447929 0.657451 1 H 1.0000 0 1.008 -0.359937 -1.529767 0.656573 2 C 6.0000 0 12.011 -1.437480 2.220755 -0.666180 3 C 6.0000 0 12.011 -3.678013 1.292920 -2.019119 4 O 8.0000 0 15.999 -4.170141 -0.989979 -2.063782 5 N 7.0000 0 14.007 -5.199787 2.962938 -3.198957 6 H 1.0000 0 1.008 -4.913354 4.836939 -3.196748 7 H 1.0000 0 1.008 -6.715989 2.296993 -4.131736 8 C 6.0000 0 12.011 2.195915 1.373844 1.979557 9 C 6.0000 0 12.011 2.783120 3.895780 1.994757 10 C 6.0000 0 12.011 -0.775045 4.715326 -0.616465 11 N 7.0000 0 14.007 1.286108 5.572513 0.612157 12 C 6.0000 0 12.011 1.787825 8.253293 0.813932 13 H 1.0000 0 1.008 -1.835376 6.170483 -1.584516 14 H 1.0000 0 1.008 3.403707 0.103581 3.039366 15 H 1.0000 0 1.008 4.363799 4.710185 2.989057 16 C 6.0000 0 12.011 4.440026 8.976171 0.100123 17 H 1.0000 0 1.008 1.380438 8.886172 2.741308 18 H 1.0000 0 1.008 0.456103 9.216511 -0.433491 19 C 6.0000 0 12.011 5.712365 10.823421 1.460971 20 C 6.0000 0 12.011 8.115780 11.586919 0.749516 21 C 6.0000 0 12.011 9.281256 10.490760 -1.323245 22 C 6.0000 0 12.011 8.028336 8.631030 -2.681230 23 C 6.0000 0 12.011 5.624079 7.882624 -1.975281 24 H 1.0000 0 1.008 4.657313 6.425554 -3.042764 25 H 1.0000 0 1.008 4.812894 11.673513 3.095250 26 H 1.0000 0 1.008 9.083624 13.032545 1.830819 27 H 1.0000 0 1.008 11.159621 11.082782 -1.883502 28 H 1.0000 0 1.008 8.930517 7.756978 -4.298863 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079235854140 0.00000000 0.00000000 C 1 2 0 1.437337760740 119.40850751 0.00000000 C 3 1 2 1.469485245779 119.16932285 359.25295474 O 4 3 1 1.236034917282 120.38923015 358.43859659 N 4 3 1 1.348807754344 119.23005104 178.04315179 H 6 4 3 1.003195727735 123.84370675 359.13872222 H 6 4 3 1.005774828764 118.28637280 179.38463010 C 1 2 3 1.383934592321 122.39213167 177.27426612 C 9 1 2 1.370272494496 121.74963297 181.01826752 C 3 1 2 1.366074677949 118.19467140 179.45216898 N 11 3 1 1.348377280139 122.81554365 0.13351341 C 12 11 3 1.447182584405 120.91333805 185.81305031 H 11 3 1 1.081763807294 123.06848991 178.99657716 H 9 1 2 1.083912784562 120.39513622 1.20347684 H 10 9 1 1.078072447712 124.62100042 180.13098246 C 13 12 11 1.502923798874 113.72048127 229.20754119 H 13 12 11 1.094933784569 109.41660029 105.92341156 H 13 12 11 1.091868157887 107.13329025 350.19691340 C 17 13 12 1.388329851236 120.11407319 218.98309589 C 20 17 13 1.386555383438 120.60825065 182.94546369 C 21 20 17 1.385619778541 120.08150235 359.43934508 C 22 21 20 1.387264804871 119.62386668 0.09903556 C 23 22 21 1.383869459613 120.17050683 0.25982432 H 24 23 22 1.084130373143 119.78315403 180.12072461 H 20 17 13 1.084823115383 119.51810398 2.95400438 H 21 20 17 1.083944785288 119.71689896 179.95126581 H 22 21 20 1.083538741504 120.25660495 180.02480727 H 23 22 21 1.083797935091 120.08984571 180.32620072 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039460198233 0.00000000 0.00000000 C 1 2 0 2.716174729741 119.40850751 0.00000000 C 3 1 2 2.776924672360 119.16932285 359.25295474 O 4 3 1 2.335767485627 120.38923015 358.43859659 N 4 3 1 2.548877263020 119.23005104 178.04315179 H 6 4 3 1.895765184139 123.84370675 359.13872222 H 6 4 3 1.900638978756 118.28637280 179.38463010 C 1 2 3 2.615257366746 122.39213167 177.27426612 C 9 1 2 2.589439743443 121.74963297 181.01826752 C 3 1 2 2.581507019809 118.19467140 179.45216898 N 11 3 1 2.548063784665 122.81554365 0.13351341 C 12 11 3 2.734778750306 120.91333805 185.81305031 H 11 3 1 2.044237337374 123.06848991 178.99657716 H 9 1 2 2.048298315879 120.39513622 1.20347684 H 10 9 1 2.037261678702 124.62100042 180.13098246 C 13 12 11 2.840114380025 113.72048127 229.20754119 H 13 12 11 2.069124987613 109.41660029 105.92341156 H 13 12 11 2.063331792755 107.13329025 350.19691340 C 17 13 12 2.623563202384 120.11407319 218.98309589 C 20 17 13 2.620209944212 120.60825065 182.94546369 C 21 20 17 2.618441907187 120.08150235 359.43934508 C 22 21 20 2.621550556433 119.62386668 0.09903556 C 23 22 21 2.615134283766 120.17050683 0.25982432 H 24 23 22 2.048709498706 119.78315403 180.12072461 H 20 17 13 2.050018591821 119.51810398 2.95400438 H 21 20 17 2.048358788487 119.71689896 179.95126581 H 22 21 20 2.047591476936 120.25660495 180.02480727 H 23 22 21 2.048081281832 120.08984571 180.32620072 ************************************************************ * 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 ... 7.729e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33470 ( 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 ... 33470 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 119.96 (52.61%) Average number of basis functions per batch ... 303.49 (52.87%) Average number of large shells per batch ... 85.38 (71.17%) Average number of large basis fcns per batch ... 220.83 (72.76%) Maximum spatial batch extension ... 17.59, 15.76, 19.47 au Average spatial batch extension ... 0.40, 0.36, 0.46 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12241 ( 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 ... 12241 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.04 (54.84%) Average number of basis functions per batch ... 317.48 (55.31%) Average number of large shells per batch ... 90.44 (72.33%) Average number of large basis fcns per batch ... 235.48 (74.17%) Maximum spatial batch extension ... 15.01, 13.29, 18.82 au Average spatial batch extension ... 0.57, 0.45, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15464 ( 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 ... 15464 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 124.09 (54.43%) Average number of basis functions per batch ... 314.52 (54.79%) Average number of large shells per batch ... 89.30 (71.97%) Average number of large basis fcns per batch ... 231.48 (73.60%) Maximum spatial batch extension ... 12.97, 14.50, 19.85 au Average spatial batch extension ... 0.55, 0.44, 0.63 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29180 ( 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 ... 29180 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1006 Average number of shells per batch ... 120.07 (52.66%) Average number of basis functions per batch ... 304.43 (53.04%) Average number of large shells per batch ... 86.10 (71.71%) Average number of large basis fcns per batch ... 222.73 (73.16%) Maximum spatial batch extension ... 16.88, 14.92, 18.42 au Average spatial batch extension ... 0.42, 0.36, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.609 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 967 GEPOL Volume ... 1747.9411 GEPOL Surface-area ... 907.5627 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7101301403 0.000000000000 0.00817372 0.00008230 0.0094344 0.016087115 1 -686.7136492694 -0.003519129112 0.00419318 0.00005767 0.0085842 0.014523870 2 -686.7194020390 -0.005752769588 0.00437220 0.00008131 0.0068735 0.011641670 3 -686.7260184474 -0.006616408411 0.00925142 0.00014220 0.0041626 0.006996941 *** 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 -686.72977298 -0.0037545321 0.000171 0.000171 0.001831 0.000016 *** Restarting incremental Fock matrix formation *** 5 -686.72977446 -0.0000014802 0.000079 0.001313 0.003233 0.000028 6 -686.72977410 0.0000003571 0.000134 0.000627 0.000667 0.000006 7 -686.72977502 -0.0000009207 0.000045 0.000456 0.000685 0.000006 8 -686.72977504 -0.0000000146 0.000034 0.000507 0.000133 0.000001 9 -686.72977510 -0.0000000659 0.000025 0.000158 0.000626 0.000005 10 -686.72977511 -0.0000000089 0.000016 0.000052 0.000184 0.000002 11 -686.72977513 -0.0000000174 0.000004 0.000016 0.000242 0.000002 12 -686.72977514 -0.0000000099 0.000010 0.000014 0.000086 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127594 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127594 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4400 Average number of shells per batch ... 111.75 (49.01%) Average number of basis functions per batch ... 281.26 (49.00%) Average number of large shells per batch ... 78.21 (69.99%) Average number of large basis fcns per batch ... 199.97 (71.10%) Maximum spatial batch extension ... 13.99, 13.91, 16.26 au Average spatial batch extension ... 0.25, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000422862 Integrated number of electrons ... 113.000275310 Previous integrated no of electrons ... 112.998421053 Old exchange energy = -10.864750593 Eh New exchange energy = -10.864772989 Eh Exchange energy change after final integration = -0.000022395 Eh Total energy after final integration = -686.730220402 Eh Final COS-X integration done in = 13.900 sec Total Energy : -686.73022040 Eh -18686.87932 eV Last Energy change ... -4.7561e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758923 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008923 Total SCF time: 0 days 0 hours 2 min 5 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730220401902 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001547531 0.000103462 -0.000783010 2 H : -0.000599206 0.000130806 0.000165274 3 C : -0.000960216 -0.000409268 0.000197712 4 C : 0.000367557 0.000166535 -0.000135976 5 O : -0.000173636 -0.000075518 0.000083438 6 N : -0.000226932 0.000046668 0.000491325 7 H : -0.000029776 -0.000087702 0.000048071 8 H : 0.000027042 0.000127786 -0.000210192 9 C : -0.000732641 -0.000114581 0.000574439 10 C : 0.000537729 0.000231825 -0.000270333 11 C : -0.000411271 0.000245876 0.001263443 12 N : 0.000777800 0.000029575 -0.002091237 13 C : 0.000063200 0.000155569 0.001360705 14 H : -0.000016085 -0.000092418 -0.000230504 15 H : 0.000205519 0.000016022 -0.000229360 16 H : -0.000114586 0.000181776 0.000209234 17 C : 0.000009795 -0.000217195 0.000945893 18 H : -0.000609477 0.000125222 -0.000134149 19 H : 0.000326181 -0.000014071 -0.000553849 20 C : -0.000081946 0.000416875 0.000044394 21 C : 0.000249091 -0.000013899 0.000013458 22 C : 0.000095988 0.000287915 0.000034670 23 C : -0.000282228 -0.000271106 -0.000206053 24 C : 0.000108992 -0.000156459 -0.000216141 25 H : -0.000154176 -0.000084318 0.000227578 26 H : -0.000001199 -0.000082999 0.000032243 27 H : -0.000091951 0.000018151 -0.000030819 28 H : -0.000066593 -0.000024045 -0.000093720 29 H : -0.000010054 0.000002602 0.000036720 Difference to translation invariance: : -0.0002455509 0.0006430869 0.0005432495 Norm of the cartesian gradient ... 0.0042264137 RMS gradient ... 0.0004531191 MAX gradient ... 0.0020912375 ------- TIMINGS ------- Total SCF gradient time ... 25.910 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 0.9%) RI-J Coulomb gradient .... 2.150 sec ( 8.3%) COSX gradient .... 14.235 sec ( 54.9%) XC gradient .... 5.894 sec ( 22.7%) CPCM gradient .... 2.125 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.033 sec ( 0.1%) Potential .... 2.093 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730220402 Eh Current gradient norm .... 0.004226414 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 .... 0.968916950 Lowest eigenvalues of augmented Hessian: -0.000399878 0.005357398 0.009530258 0.011643274 0.015837985 Length of the computed step .... 0.255322423 The final length of the internal step .... 0.255322423 Converting the step to cartesian space: Initial RMS(Int)= 0.0211306341 Transforming coordinates: Iter 0: RMS(Cart)= 0.1100981123 RMS(Int)= 0.8951814203 Iter 1: RMS(Cart)= 0.0034546462 RMS(Int)= 0.5199869258 Iter 2: RMS(Cart)= 0.0002107851 RMS(Int)= 0.0000537588 Iter 3: RMS(Cart)= 0.0000158287 RMS(Int)= 0.0000056603 Iter 4: RMS(Cart)= 0.0000011348 RMS(Int)= 0.0000003205 Iter 5: RMS(Cart)= 0.0000000854 RMS(Int)= 0.0000000286 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006619415 0.0000050000 NO RMS gradient 0.0002790247 0.0001000000 NO MAX gradient 0.0013592265 0.0003000000 NO RMS step 0.0211306341 0.0020000000 NO MAX step 0.1064010715 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.50 Max(Dihed) 6.10 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(H 1,C 0) 1.0792 0.000037 -0.0000 1.0792 2. B(C 2,C 0) 1.4373 0.000057 0.0005 1.4379 3. B(C 3,C 2) 1.4695 -0.000097 -0.0000 1.4695 4. B(O 4,C 3) 1.2360 0.000133 0.0001 1.2361 5. B(N 5,C 3) 1.3488 0.000002 0.0004 1.3492 6. B(H 6,N 5) 1.0032 -0.000119 0.0003 1.0035 7. B(H 7,N 5) 1.0058 0.000053 0.0000 1.0058 8. B(C 8,C 0) 1.3839 -0.000075 0.0004 1.3844 9. B(C 9,C 8) 1.3703 0.000211 -0.0004 1.3699 10. B(C 10,C 2) 1.3661 0.000232 0.0005 1.3666 11. B(N 11,C 10) 1.3484 0.000123 -0.0007 1.3476 12. B(N 11,C 9) 1.3965 -0.000058 -0.0005 1.3960 13. B(C 12,N 11) 1.4472 -0.000125 -0.0008 1.4464 14. B(H 13,C 10) 1.0818 0.000044 -0.0000 1.0818 15. B(H 14,C 8) 1.0839 -0.000002 0.0001 1.0840 16. B(H 15,C 9) 1.0781 0.000073 0.0004 1.0785 17. B(C 16,C 12) 1.5029 -0.000383 0.0011 1.5040 18. B(H 17,C 12) 1.0949 0.000000 -0.0004 1.0945 19. B(H 18,C 12) 1.0919 0.000125 -0.0004 1.0915 20. B(C 19,C 16) 1.3883 0.000123 -0.0001 1.3882 21. B(C 20,C 19) 1.3866 0.000263 -0.0003 1.3862 22. B(C 21,C 20) 1.3856 0.000224 -0.0001 1.3856 23. B(C 22,C 21) 1.3873 0.000257 -0.0001 1.3872 24. B(C 23,C 22) 1.3839 -0.000268 0.0002 1.3841 25. B(C 23,C 16) 1.3906 0.000032 -0.0002 1.3903 26. B(H 24,C 23) 1.0841 0.000030 0.0003 1.0844 27. B(H 25,C 19) 1.0848 -0.000028 -0.0001 1.0848 28. B(H 26,C 20) 1.0839 -0.000063 0.0002 1.0841 29. B(H 27,C 21) 1.0835 -0.000038 0.0000 1.0836 30. B(H 28,C 22) 1.0838 -0.000014 -0.0001 1.0837 31. A(H 1,C 0,C 2) 119.41 -0.000515 -0.03 119.38 32. A(C 2,C 0,C 8) 118.15 0.000198 0.05 118.20 33. A(H 1,C 0,C 8) 122.39 0.000299 -0.34 122.06 34. A(C 0,C 2,C 10) 118.19 -0.000254 0.05 118.24 35. A(C 0,C 2,C 3) 119.17 0.000280 -0.05 119.12 36. A(C 3,C 2,C 10) 122.64 -0.000026 0.04 122.67 37. A(C 2,C 3,O 4) 120.39 0.000175 -0.02 120.37 38. A(O 4,C 3,N 5) 120.38 -0.000007 -0.10 120.28 39. A(C 2,C 3,N 5) 119.23 -0.000168 0.13 119.36 40. A(C 3,N 5,H 7) 118.29 0.000184 -0.05 118.24 41. A(C 3,N 5,H 6) 123.84 -0.000099 0.03 123.88 42. A(H 6,N 5,H 7) 117.87 -0.000085 0.01 117.88 43. A(C 0,C 8,H 14) 120.40 0.000053 -0.01 120.38 44. A(C 9,C 8,H 14) 117.85 -0.000055 -0.05 117.80 45. A(C 0,C 8,C 9) 121.75 0.000001 0.04 121.79 46. A(C 8,C 9,N 11) 119.15 -0.000103 0.04 119.19 47. A(N 11,C 9,H 15) 116.22 -0.000067 -0.07 116.15 48. A(C 8,C 9,H 15) 124.62 0.000170 0.04 124.66 49. A(C 2,C 10,N 11) 122.82 0.000081 -0.02 122.80 50. A(N 11,C 10,H 13) 114.11 0.000134 -0.07 114.04 51. A(C 2,C 10,H 13) 123.07 -0.000217 0.06 123.13 52. A(C 10,N 11,C 12) 120.91 0.000368 0.32 121.23 53. A(C 9,N 11,C 12) 118.69 -0.000456 -0.18 118.51 54. A(C 9,N 11,C 10) 119.85 0.000058 0.15 120.00 55. A(H 17,C 12,H 18) 107.05 -0.000117 0.02 107.07 56. A(C 16,C 12,H 18) 109.39 0.000216 0.50 109.89 57. A(N 11,C 12,H 18) 107.13 0.000086 0.21 107.35 58. A(C 16,C 12,H 17) 109.88 0.000567 -0.34 109.54 59. A(N 11,C 12,H 17) 109.42 0.000657 -0.32 109.10 60. A(N 11,C 12,C 16) 113.72 -0.001359 -0.07 113.65 61. A(C 12,C 16,C 19) 120.11 0.001118 -0.07 120.05 62. A(C 19,C 16,C 23) 118.96 0.000205 -0.03 118.93 63. A(C 12,C 16,C 23) 120.89 -0.001326 0.12 121.01 64. A(C 20,C 19,H 25) 119.87 0.000209 -0.02 119.85 65. A(C 16,C 19,H 25) 119.52 0.000083 0.00 119.52 66. A(C 16,C 19,C 20) 120.61 -0.000291 0.02 120.63 67. A(C 21,C 20,H 26) 120.20 0.000034 -0.01 120.19 68. A(C 19,C 20,H 26) 119.72 -0.000071 -0.01 119.71 69. A(C 19,C 20,C 21) 120.08 0.000037 0.01 120.09 70. A(C 22,C 21,H 27) 120.12 -0.000128 0.03 120.15 71. A(C 20,C 21,H 27) 120.26 0.000073 -0.01 120.25 72. A(C 20,C 21,C 22) 119.62 0.000055 -0.03 119.60 73. A(C 23,C 22,H 28) 119.74 0.000065 -0.02 119.72 74. A(C 21,C 22,H 28) 120.09 0.000059 0.01 120.10 75. A(C 21,C 22,C 23) 120.17 -0.000124 0.00 120.17 76. A(C 22,C 23,H 24) 119.78 0.000176 -0.03 119.75 77. A(C 16,C 23,H 24) 119.66 -0.000294 0.03 119.69 78. A(C 16,C 23,C 22) 120.56 0.000118 0.01 120.56 79. D(C 10,C 2,C 0,C 8) 2.06 0.000326 -1.15 0.91 80. D(C 3,C 2,C 0,C 8) -178.14 0.000236 -1.09 -179.23 81. D(C 3,C 2,C 0,H 1) -0.75 -0.000200 -1.16 -1.91 82. D(C 10,C 2,C 0,H 1) 179.45 -0.000109 -1.23 178.23 83. D(N 5,C 3,C 2,C 10) -2.17 -0.000162 0.66 -1.50 84. D(O 4,C 3,C 2,C 10) 178.23 -0.000070 0.37 178.60 85. D(N 5,C 3,C 2,C 0) 178.04 -0.000066 0.56 178.60 86. D(O 4,C 3,C 2,C 0) -1.56 0.000026 0.26 -1.30 87. D(H 7,N 5,C 3,O 4) -1.01 -0.000247 0.91 -0.10 88. D(H 6,N 5,C 3,O 4) 178.74 -0.000039 0.13 178.87 89. D(H 7,N 5,C 3,C 2) 179.38 -0.000155 0.62 180.00 90. D(H 6,N 5,C 3,C 2) -0.86 0.000053 -0.17 -1.03 91. D(C 9,C 8,C 0,C 2) -1.67 -0.000297 0.89 -0.78 92. D(C 9,C 8,C 0,H 1) -178.98 0.000175 1.04 -177.94 93. D(H 14,C 8,C 0,H 1) 1.20 0.000344 0.92 2.12 94. D(H 14,C 8,C 0,C 2) 178.51 -0.000128 0.77 179.28 95. D(H 15,C 9,C 8,H 14) -0.05 -0.000166 1.44 1.39 96. D(N 11,C 9,C 8,H 14) 178.94 -0.000144 0.73 179.67 97. D(N 11,C 9,C 8,C 0) -0.88 0.000021 0.61 -0.27 98. D(H 15,C 9,C 8,C 0) -179.87 -0.000001 1.32 -178.55 99. D(H 13,C 10,C 2,C 3) -0.80 -0.000107 0.53 -0.27 100. D(H 13,C 10,C 2,C 0) 179.00 -0.000200 0.64 179.63 101. D(N 11,C 10,C 2,C 3) -179.66 0.000004 -0.18 -179.84 102. D(N 11,C 10,C 2,C 0) 0.13 -0.000090 -0.07 0.06 103. D(C 9,N 11,C 10,H 13) 178.30 -0.000084 0.88 179.17 104. D(C 9,N 11,C 10,C 2) -2.75 -0.000189 1.57 -1.18 105. D(C 12,N 11,C 9,H 15) -6.19 0.000045 -0.57 -6.76 106. D(C 12,N 11,C 9,C 8) 174.74 0.000022 0.11 174.84 107. D(C 10,N 11,C 9,H 15) -177.82 0.000246 -2.51 -180.32 108. D(C 12,N 11,C 10,C 2) -174.19 0.000087 -0.36 -174.55 109. D(C 10,N 11,C 9,C 8) 3.11 0.000223 -1.83 1.28 110. D(C 12,N 11,C 10,H 13) 6.86 0.000192 -1.05 5.81 111. D(H 18,C 12,N 11,C 10) -9.80 -0.000865 6.10 -3.71 112. D(H 18,C 12,N 11,C 9) 178.66 -0.000634 4.14 182.80 113. D(H 17,C 12,N 11,C 10) 105.92 -0.000620 6.06 111.99 114. D(H 17,C 12,N 11,C 9) -65.61 -0.000388 4.10 -61.51 115. D(C 16,C 12,N 11,C 10) -130.79 -0.000349 5.29 -125.50 116. D(C 16,C 12,N 11,C 9) 57.67 -0.000118 3.33 61.00 117. D(C 23,C 16,C 12,H 18) -78.40 0.000117 1.57 -76.83 118. D(C 23,C 16,C 12,H 17) 164.35 -0.000199 1.44 165.79 119. D(C 23,C 16,C 12,N 11) 41.32 -0.000512 2.21 43.53 120. D(C 19,C 16,C 12,H 18) 99.26 0.000040 2.56 101.82 121. D(C 19,C 16,C 12,H 17) -17.99 -0.000276 2.42 -15.56 122. D(C 19,C 16,C 12,N 11) -141.02 -0.000590 3.19 -137.82 123. D(H 25,C 19,C 16,C 23) -179.34 0.000013 0.15 -179.19 124. D(H 25,C 19,C 16,C 12) 2.95 0.000125 -0.78 2.18 125. D(C 20,C 19,C 16,C 23) 0.65 0.000054 0.05 0.71 126. D(C 20,C 19,C 16,C 12) -177.05 0.000166 -0.88 -177.93 127. D(H 26,C 20,C 19,H 25) -0.06 -0.000019 0.12 0.06 128. D(H 26,C 20,C 19,C 16) 179.95 -0.000060 0.22 180.17 129. D(C 21,C 20,C 19,H 25) 179.43 0.000039 -0.20 179.23 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000002 -0.10 -0.66 131. D(H 27,C 21,C 20,H 26) -0.49 0.000033 -0.20 -0.69 132. D(H 27,C 21,C 20,C 19) -179.98 -0.000024 0.12 -179.85 133. D(C 22,C 21,C 20,H 26) 179.58 -0.000001 -0.14 179.44 134. D(C 22,C 21,C 20,C 19) 0.10 -0.000058 0.18 0.27 135. D(H 28,C 22,C 21,H 27) 0.40 0.000036 -0.07 0.33 136. D(H 28,C 22,C 21,C 20) -179.67 0.000070 -0.13 -179.80 137. D(C 23,C 22,C 21,H 27) -179.67 0.000036 -0.16 -179.82 138. D(C 23,C 22,C 21,C 20) 0.26 0.000070 -0.21 0.05 139. D(H 24,C 23,C 16,C 12) -2.89 -0.000142 0.83 -2.06 140. D(C 22,C 23,C 16,C 19) -0.29 -0.000044 -0.09 -0.38 141. D(C 22,C 23,C 16,C 12) 177.40 -0.000099 0.89 178.29 142. D(H 24,C 23,C 22,H 28) 0.05 0.000026 0.14 0.19 143. D(H 24,C 23,C 22,C 21) -179.88 0.000026 0.22 -179.66 144. D(C 16,C 23,C 22,H 28) 179.77 -0.000019 0.08 179.85 145. D(C 16,C 23,C 22,C 21) -0.16 -0.000019 0.17 0.00 146. D(H 24,C 23,C 16,C 19) 179.43 -0.000088 -0.15 179.27 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.060475 0.248932 0.402060 H -0.213093 -0.794929 0.416785 C -0.739280 1.180529 -0.345929 C -1.890698 0.682127 -1.110902 O -2.152774 -0.525719 -1.129763 N -2.661041 1.556054 -1.791381 H -2.507786 2.547722 -1.800274 H -3.444785 1.196601 -2.309205 C 1.130154 0.741625 1.129366 C 1.443806 2.075118 1.135623 C -0.389646 2.501269 -0.314549 N 0.667949 2.959676 0.384022 C 0.939845 4.376420 0.488922 H -0.930468 3.269385 -0.850927 H 1.750007 0.072899 1.715540 H 2.277863 2.506736 1.665849 C 2.329467 4.757651 0.058159 H 0.776494 4.696444 1.522792 H 0.203874 4.895888 -0.127430 C 3.057251 5.680994 0.796302 C 4.322413 6.072777 0.387065 C 4.879529 5.532779 -0.760879 C 4.161488 4.603605 -1.499287 C 2.895723 4.219426 -1.091927 H 2.342691 3.488387 -1.671374 H 2.630016 6.096860 1.702516 H 4.878752 6.792816 0.976386 H 5.869251 5.835453 -1.081717 H 4.590734 4.173615 -2.396664 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.114282 0.470414 0.759784 1 H 1.0000 0 1.008 -0.402687 -1.502198 0.787609 2 C 6.0000 0 12.011 -1.397038 2.230876 -0.653711 3 C 6.0000 0 12.011 -3.572902 1.289033 -2.099301 4 O 8.0000 0 15.999 -4.068153 -0.993465 -2.134943 5 N 7.0000 0 14.007 -5.028639 2.940515 -3.385220 6 H 1.0000 0 1.008 -4.739030 4.814498 -3.402024 7 H 1.0000 0 1.008 -6.509700 2.261247 -4.363764 8 C 6.0000 0 12.011 2.135682 1.401468 2.134192 9 C 6.0000 0 12.011 2.728398 3.921404 2.146017 10 C 6.0000 0 12.011 -0.736324 4.726713 -0.594411 11 N 7.0000 0 14.007 1.262241 5.592976 0.725697 12 C 6.0000 0 12.011 1.776050 8.270235 0.923929 13 H 1.0000 0 1.008 -1.758329 6.178243 -1.608020 14 H 1.0000 0 1.008 3.307034 0.137760 3.241901 15 H 1.0000 0 1.008 4.304538 4.737044 3.147998 16 C 6.0000 0 12.011 4.402055 8.990657 0.109905 17 H 1.0000 0 1.008 1.467361 8.874994 2.877660 18 H 1.0000 0 1.008 0.385266 9.251888 -0.240808 19 C 6.0000 0 12.011 5.777368 10.735523 1.504793 20 C 6.0000 0 12.011 8.168177 11.475886 0.731447 21 C 6.0000 0 12.011 9.220973 10.455437 -1.437854 22 C 6.0000 0 12.011 7.864073 8.699553 -2.833241 23 C 6.0000 0 12.011 5.472124 7.973560 -2.063443 24 H 1.0000 0 1.008 4.427044 6.592097 -3.158438 25 H 1.0000 0 1.008 4.970009 11.521395 3.217289 26 H 1.0000 0 1.008 9.219504 12.836562 1.845103 27 H 1.0000 0 1.008 11.091276 11.027408 -2.044149 28 H 1.0000 0 1.008 8.675230 7.886990 -4.529039 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079213471938 0.00000000 0.00000000 C 1 2 0 1.437695875006 119.52749867 0.00000000 C 3 1 2 1.469473257632 119.13961114 358.07492427 O 4 3 1 1.236094926529 120.36400389 358.70190019 N 4 3 1 1.349158463996 119.35773185 178.60001547 H 6 4 3 1.003480419433 123.87619675 358.97271066 H 6 4 3 1.005784311080 118.23594161 180.00280083 C 1 2 3 1.384172175912 122.20924907 177.14959413 C 9 1 2 1.369897692915 121.72393524 182.02600314 C 3 1 2 1.366595388541 118.16225526 178.17476383 N 11 3 1 1.347829953227 122.77544416 0.05602940 C 12 11 3 1.446407844757 121.21310146 185.44462345 H 11 3 1 1.081754821618 123.15769216 179.65014609 H 9 1 2 1.083979333870 120.42810934 2.09407875 H 10 9 1 1.078464077697 124.67336698 181.45775061 C 13 12 11 1.503975713545 113.65311687 234.50574548 H 13 12 11 1.094526032855 109.07711707 111.98054797 H 13 12 11 1.091508617717 107.36484615 356.28139940 C 17 13 12 1.388196222452 120.04693311 222.16253742 C 20 17 13 1.386218865355 120.63006720 182.04731763 C 21 20 17 1.385551738039 120.09379864 359.33433086 C 22 21 20 1.387151944912 119.60099797 0.27518831 C 23 22 21 1.384087027601 120.17496366 0.05366161 H 24 23 22 1.084444977546 119.75049497 180.33847396 H 20 17 13 1.084757113759 119.51958570 2.15773790 H 21 20 17 1.084097678037 119.70929278 180.17018297 H 22 21 20 1.083557767943 120.24653590 180.14886541 H 23 22 21 1.083711030951 120.10187468 180.20209270 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039417902001 0.00000000 0.00000000 C 1 2 0 2.716851467629 119.52749867 0.00000000 C 3 1 2 2.776902018045 119.13961114 358.07492427 O 4 3 1 2.335880886669 120.36400389 358.70190019 N 4 3 1 2.549540008213 119.35773185 178.60001547 H 6 4 3 1.896303173480 123.87619675 358.97271066 H 6 4 3 1.900656897735 118.23594161 180.00280083 C 1 2 3 2.615706334668 122.20924907 177.14959413 C 9 1 2 2.588731471099 121.72393524 182.02600314 C 3 1 2 2.582491020223 118.16225526 178.17476383 N 11 3 1 2.547029486694 122.77544416 0.05602940 C 12 11 3 2.733314704547 121.21310146 185.44462345 H 11 3 1 2.044220356907 123.15769216 179.65014609 H 9 1 2 2.048424075845 120.42810934 2.09407875 H 10 9 1 2.038001752120 124.67336698 181.45775061 C 13 12 11 2.842102210669 113.65311687 234.50574548 H 13 12 11 2.068354448543 109.07711707 111.98054797 H 13 12 11 2.062652360300 107.36484615 356.28139940 C 17 13 12 2.623310680577 120.04693311 222.16253742 C 20 17 13 2.619574017196 120.63006720 182.04731763 C 21 20 17 2.618313329273 120.09379864 359.33433086 C 22 21 20 2.621337282021 119.60099797 0.27518831 C 23 22 21 2.615545427678 120.17496366 0.05366161 H 24 23 22 2.049304014868 119.75049497 180.33847396 H 20 17 13 2.049893866828 119.51958570 2.15773790 H 21 20 17 2.048647713910 119.70929278 180.17018297 H 22 21 20 2.047627431695 120.24653590 180.14886541 H 23 22 21 2.047917056807 120.10187468 180.20209270 ************************************************************ * 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 ... 7.778e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.112 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33482 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33482 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 119.70 (52.50%) Average number of basis functions per batch ... 302.74 (52.74%) Average number of large shells per batch ... 85.67 (71.57%) Average number of large basis fcns per batch ... 220.88 (72.96%) Maximum spatial batch extension ... 17.50, 13.73, 19.48 au Average spatial batch extension ... 0.38, 0.38, 0.45 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12233 ( 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 ... 12233 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 318.78 (55.54%) Average number of large shells per batch ... 91.30 (72.69%) Average number of large basis fcns per batch ... 236.56 (74.21%) Maximum spatial batch extension ... 14.88, 13.29, 18.68 au Average spatial batch extension ... 0.61, 0.46, 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15454 ( 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 ... 15454 Total number of batches ... 252 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 123.76 (54.28%) Average number of basis functions per batch ... 313.58 (54.63%) Average number of large shells per batch ... 89.64 (72.43%) Average number of large basis fcns per batch ... 232.42 (74.12%) Maximum spatial batch extension ... 13.17, 14.51, 19.93 au Average spatial batch extension ... 0.54, 0.42, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29162 ( 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 ... 29162 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1006 Average number of shells per batch ... 120.15 (52.70%) Average number of basis functions per batch ... 304.38 (53.03%) Average number of large shells per batch ... 86.08 (71.65%) Average number of large basis fcns per batch ... 222.32 (73.04%) Maximum spatial batch extension ... 16.78, 13.05, 18.43 au Average spatial batch extension ... 0.45, 0.39, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.611 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 954 GEPOL Volume ... 1750.7328 GEPOL Surface-area ... 908.2087 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7162707900 0.000000000000 0.00555251 0.00005754 0.0079909 0.013299562 1 -686.7187475794 -0.002476789411 0.00231978 0.00004600 0.0072389 0.012009138 2 -686.7228038612 -0.004056281840 0.00295734 0.00007141 0.0058293 0.009621166 3 -686.7274615391 -0.004657677846 0.00539553 0.00011511 0.0035335 0.005779014 *** 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 -686.73010072 -0.0026391856 0.000128 0.000128 0.001034 0.000007 *** Restarting incremental Fock matrix formation *** 5 -686.73010160 -0.0000008749 0.000049 0.000670 0.001586 0.000014 6 -686.73010137 0.0000002296 0.000095 0.000230 0.000450 0.000003 7 -686.73010181 -0.0000004375 0.000018 0.000178 0.000272 0.000002 8 -686.73010180 0.0000000031 0.000021 0.000237 0.000073 0.000001 9 -686.73010182 -0.0000000204 0.000007 0.000106 0.000235 0.000002 10 -686.73010184 -0.0000000103 0.000004 0.000066 0.000043 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127606 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127606 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4400 Average number of shells per batch ... 111.80 (49.04%) Average number of basis functions per batch ... 281.49 (49.04%) Average number of large shells per batch ... 78.15 (69.90%) Average number of large basis fcns per batch ... 199.77 (70.97%) Maximum spatial batch extension ... 14.02, 14.10, 15.17 au Average spatial batch extension ... 0.25, 0.24, 0.27 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.000391779 Integrated number of electrons ... 113.000228577 Previous integrated no of electrons ... 112.998125331 Old exchange energy = -10.864756257 Eh New exchange energy = -10.864755599 Eh Exchange energy change after final integration = 0.000000658 Eh Total energy after final integration = -686.730492975 Eh Final COS-X integration done in = 13.117 sec Total Energy : -686.73049298 Eh -18686.88674 eV Last Energy change ... -1.8914e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758901 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008901 Total SCF time: 0 days 0 hours 1 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730492975143 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001166005 -0.000020998 -0.001251582 2 H : -0.000642123 0.000183817 0.000528421 3 C : -0.000693770 -0.000453777 0.000349163 4 C : 0.000123163 0.000227053 0.000221416 5 O : -0.000015709 0.000079971 -0.000160410 6 N : -0.000261316 -0.000252628 0.000296509 7 H : 0.000046469 0.000125036 0.000045689 8 H : 0.000006549 0.000082461 -0.000164408 9 C : -0.000276601 0.000220044 0.000637401 10 C : -0.000189991 -0.000150434 0.000112984 11 C : 0.000060710 0.000211296 0.000130584 12 N : 0.000648264 0.000274874 -0.000886856 13 C : -0.000242089 -0.000061287 0.000982488 14 H : 0.000033866 -0.000057471 -0.000056244 15 H : 0.000207812 0.000066619 -0.000079835 16 H : 0.000247105 0.000232709 -0.000139571 17 C : -0.000013945 0.000093993 0.000408525 18 H : -0.000079123 -0.000066518 -0.000016384 19 H : 0.000134492 0.000102779 -0.000046247 20 C : 0.000007619 0.000230492 0.000227495 21 C : -0.000022859 0.000008464 0.000104496 22 C : 0.000232887 0.000072576 -0.000122729 23 C : -0.000046346 -0.000159654 -0.000226408 24 C : 0.000126684 -0.000014363 -0.000225256 25 H : -0.000102671 -0.000124619 0.000194695 26 H : 0.000029679 -0.000080354 0.000044150 27 H : -0.000048271 -0.000022021 0.000059719 28 H : -0.000046030 -0.000005150 -0.000069786 29 H : -0.000065379 0.000035865 0.000021215 Difference to translation invariance: : 0.0003250813 0.0007787746 0.0009192336 Norm of the cartesian gradient ... 0.0029503306 RMS gradient ... 0.0003163086 MAX gradient ... 0.0012515822 ------- TIMINGS ------- Total SCF gradient time ... 24.610 sec One electron gradient .... 0.304 sec ( 1.2%) Prescreening matrices .... 0.241 sec ( 1.0%) RI-J Coulomb gradient .... 2.096 sec ( 8.5%) COSX gradient .... 13.338 sec ( 54.2%) XC gradient .... 5.846 sec ( 23.8%) CPCM gradient .... 2.055 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.023 sec ( 8.2%) ------------------------------------------------------------------------------ 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730492975 Eh Current gradient norm .... 0.002950331 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 .... 0.998575576 Lowest eigenvalues of augmented Hessian: -0.000057780 0.005279034 0.009803371 0.011666588 0.015836461 Length of the computed step .... 0.053431693 The final length of the internal step .... 0.053431693 Converting the step to cartesian space: Initial RMS(Int)= 0.0044220383 Transforming coordinates: Iter 0: RMS(Cart)= 0.0109425678 RMS(Int)= 0.5196495820 Iter 1: RMS(Cart)= 0.0000881278 RMS(Int)= 0.0000250288 Iter 2: RMS(Cart)= 0.0000004962 RMS(Int)= 0.0000002640 Iter 3: RMS(Cart)= 0.0000000103 RMS(Int)= 0.0000000024 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002725732 0.0000050000 NO RMS gradient 0.0002128386 0.0001000000 NO MAX gradient 0.0010530936 0.0003000000 NO RMS step 0.0044220383 0.0020000000 NO MAX step 0.0155494250 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.17 Max(Dihed) 0.89 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(H 1,C 0) 1.0792 0.000017 -0.0000 1.0792 2. B(C 2,C 0) 1.4377 0.000012 0.0001 1.4378 3. B(C 3,C 2) 1.4695 0.000060 0.0001 1.4696 4. B(O 4,C 3) 1.2361 -0.000030 -0.0000 1.2361 5. B(N 5,C 3) 1.3492 -0.000024 0.0001 1.3492 6. B(H 6,N 5) 1.0035 0.000081 -0.0001 1.0034 7. B(H 7,N 5) 1.0058 0.000093 -0.0001 1.0057 8. B(C 8,C 0) 1.3842 0.000235 0.0004 1.3846 9. B(C 9,C 8) 1.3699 -0.000205 -0.0001 1.3698 10. B(C 10,C 2) 1.3666 0.000381 -0.0003 1.3663 11. B(N 11,C 10) 1.3478 0.000263 -0.0002 1.3476 12. B(N 11,C 9) 1.3962 -0.000224 -0.0001 1.3960 13. B(C 12,N 11) 1.4464 -0.000304 0.0002 1.4466 14. B(H 13,C 10) 1.0818 -0.000025 0.0000 1.0818 15. B(H 14,C 8) 1.0840 0.000024 0.0000 1.0840 16. B(H 15,C 9) 1.0785 0.000181 -0.0000 1.0785 17. B(C 16,C 12) 1.5040 -0.000193 -0.0001 1.5039 18. B(H 17,C 12) 1.0945 -0.000073 0.0001 1.0946 19. B(H 18,C 12) 1.0915 0.000019 -0.0000 1.0915 20. B(C 19,C 16) 1.3882 -0.000012 0.0001 1.3883 21. B(C 20,C 19) 1.3862 0.000104 -0.0002 1.3860 22. B(C 21,C 20) 1.3856 0.000429 -0.0003 1.3853 23. B(C 22,C 21) 1.3872 0.000153 -0.0002 1.3870 24. B(C 23,C 22) 1.3841 -0.000125 0.0002 1.3843 25. B(C 23,C 16) 1.3903 0.000171 -0.0004 1.3900 26. B(H 24,C 23) 1.0844 0.000067 0.0001 1.0845 27. B(H 25,C 19) 1.0848 -0.000028 0.0000 1.0848 28. B(H 26,C 20) 1.0841 -0.000041 0.0001 1.0842 29. B(H 27,C 21) 1.0836 -0.000035 0.0001 1.0836 30. B(H 28,C 22) 1.0837 -0.000036 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.53 -0.000323 -0.01 119.52 32. A(C 2,C 0,C 8) 118.20 0.000186 -0.04 118.16 33. A(H 1,C 0,C 8) 122.21 0.000117 -0.16 122.05 34. A(C 0,C 2,C 10) 118.16 -0.000242 0.07 118.23 35. A(C 0,C 2,C 3) 119.14 0.000087 -0.02 119.12 36. A(C 3,C 2,C 10) 122.70 0.000155 -0.04 122.66 37. A(C 2,C 3,O 4) 120.36 0.000042 -0.01 120.36 38. A(O 4,C 3,N 5) 120.28 -0.000259 0.02 120.29 39. A(C 2,C 3,N 5) 119.36 0.000218 -0.02 119.34 40. A(C 3,N 5,H 7) 118.24 0.000120 -0.03 118.21 41. A(C 3,N 5,H 6) 123.88 -0.000077 0.02 123.90 42. A(H 6,N 5,H 7) 117.88 -0.000041 0.00 117.88 43. A(C 0,C 8,H 14) 120.43 0.000160 -0.03 120.40 44. A(C 9,C 8,H 14) 117.85 -0.000100 -0.01 117.83 45. A(C 0,C 8,C 9) 121.72 -0.000060 0.04 121.77 46. A(C 8,C 9,N 11) 119.15 0.000073 0.00 119.15 47. A(N 11,C 9,H 15) 116.16 -0.000247 0.03 116.19 48. A(C 8,C 9,H 15) 124.67 0.000174 -0.03 124.65 49. A(C 2,C 10,N 11) 122.78 -0.000054 -0.00 122.77 50. A(N 11,C 10,H 13) 114.07 0.000117 -0.03 114.03 51. A(C 2,C 10,H 13) 123.16 -0.000063 0.04 123.19 52. A(C 10,N 11,C 12) 121.21 0.000629 -0.08 121.14 53. A(C 9,N 11,C 12) 118.49 -0.000738 0.17 118.66 54. A(C 9,N 11,C 10) 119.97 0.000095 -0.00 119.97 55. A(H 17,C 12,H 18) 107.07 -0.000094 -0.04 107.04 56. A(C 16,C 12,H 18) 109.92 0.000110 0.10 110.02 57. A(N 11,C 12,H 18) 107.36 0.000311 0.02 107.38 58. A(C 16,C 12,H 17) 109.53 0.000454 -0.16 109.37 59. A(N 11,C 12,H 17) 109.08 0.000318 -0.09 108.99 60. A(N 11,C 12,C 16) 113.65 -0.001053 0.15 113.80 61. A(C 12,C 16,C 19) 120.05 0.000693 -0.14 119.91 62. A(C 19,C 16,C 23) 118.93 0.000179 -0.02 118.92 63. A(C 12,C 16,C 23) 121.00 -0.000871 0.16 121.16 64. A(C 20,C 19,H 25) 119.85 0.000192 -0.03 119.82 65. A(C 16,C 19,H 25) 119.52 0.000075 -0.01 119.51 66. A(C 16,C 19,C 20) 120.63 -0.000268 0.04 120.67 67. A(C 21,C 20,H 26) 120.19 0.000030 -0.00 120.19 68. A(C 19,C 20,H 26) 119.71 -0.000146 0.02 119.73 69. A(C 19,C 20,C 21) 120.09 0.000116 -0.02 120.08 70. A(C 22,C 21,H 27) 120.15 -0.000079 0.02 120.17 71. A(C 20,C 21,H 27) 120.25 0.000077 -0.01 120.23 72. A(C 20,C 21,C 22) 119.60 0.000002 -0.01 119.59 73. A(C 23,C 22,H 28) 119.72 0.000042 -0.02 119.71 74. A(C 21,C 22,H 28) 120.10 0.000126 -0.01 120.09 75. A(C 21,C 22,C 23) 120.17 -0.000168 0.03 120.20 76. A(C 22,C 23,H 24) 119.75 0.000108 -0.02 119.73 77. A(C 16,C 23,H 24) 119.69 -0.000247 0.04 119.73 78. A(C 16,C 23,C 22) 120.56 0.000139 -0.02 120.54 79. D(C 10,C 2,C 0,C 8) 0.91 0.000151 -0.09 0.82 80. D(C 3,C 2,C 0,C 8) -179.19 0.000062 0.12 -179.07 81. D(C 3,C 2,C 0,H 1) -1.93 -0.000406 0.77 -1.16 82. D(C 10,C 2,C 0,H 1) 178.17 -0.000316 0.56 178.74 83. D(N 5,C 3,C 2,C 10) -1.50 -0.000048 0.22 -1.29 84. D(O 4,C 3,C 2,C 10) 178.60 -0.000193 0.64 179.24 85. D(N 5,C 3,C 2,C 0) 178.60 0.000046 -0.02 178.58 86. D(O 4,C 3,C 2,C 0) -1.30 -0.000099 0.41 -0.89 87. D(H 7,N 5,C 3,O 4) -0.10 -0.000102 0.19 0.09 88. D(H 6,N 5,C 3,O 4) 178.87 0.000115 -0.29 178.58 89. D(H 7,N 5,C 3,C 2) -180.00 -0.000247 0.61 -179.39 90. D(H 6,N 5,C 3,C 2) -1.03 -0.000030 0.13 -0.89 91. D(C 9,C 8,C 0,C 2) -0.79 -0.000189 0.15 -0.64 92. D(C 9,C 8,C 0,H 1) -177.97 0.000304 -0.49 -178.46 93. D(H 14,C 8,C 0,H 1) 2.09 0.000412 -0.62 1.48 94. D(H 14,C 8,C 0,C 2) 179.28 -0.000082 0.02 179.30 95. D(H 15,C 9,C 8,H 14) 1.39 0.000038 0.15 1.55 96. D(N 11,C 9,C 8,H 14) 179.64 0.000028 0.05 179.69 97. D(N 11,C 9,C 8,C 0) -0.29 0.000133 -0.08 -0.37 98. D(H 15,C 9,C 8,C 0) -178.54 0.000143 0.03 -178.52 99. D(H 13,C 10,C 2,C 3) -0.25 0.000031 -0.07 -0.32 100. D(H 13,C 10,C 2,C 0) 179.65 -0.000062 0.17 179.82 101. D(N 11,C 10,C 2,C 3) -179.84 0.000024 -0.26 -180.10 102. D(N 11,C 10,C 2,C 0) 0.06 -0.000068 -0.02 0.04 103. D(C 9,N 11,C 10,H 13) 179.21 0.000007 -0.10 179.11 104. D(C 9,N 11,C 10,C 2) -1.16 0.000013 0.07 -1.09 105. D(C 12,N 11,C 9,H 15) -6.76 -0.000141 0.50 -6.26 106. D(C 12,N 11,C 9,C 8) 174.85 -0.000138 0.61 175.46 107. D(C 10,N 11,C 9,H 15) 179.67 -0.000043 -0.14 179.54 108. D(C 12,N 11,C 10,C 2) -174.56 0.000203 -0.60 -175.16 109. D(C 10,N 11,C 9,C 8) 1.28 -0.000041 -0.03 1.25 110. D(C 12,N 11,C 10,H 13) 5.82 0.000198 -0.77 5.04 111. D(H 18,C 12,N 11,C 10) -3.72 -0.000269 0.79 -2.93 112. D(H 18,C 12,N 11,C 9) -177.21 -0.000133 0.11 -177.10 113. D(H 17,C 12,N 11,C 10) 111.98 -0.000050 0.71 112.69 114. D(H 17,C 12,N 11,C 9) -61.51 0.000085 0.03 -61.47 115. D(C 16,C 12,N 11,C 10) -125.49 0.000045 0.54 -124.96 116. D(C 16,C 12,N 11,C 9) 61.02 0.000181 -0.14 60.88 117. D(C 23,C 16,C 12,H 18) -76.82 0.000058 0.53 -76.30 118. D(C 23,C 16,C 12,H 17) 165.80 -0.000160 0.60 166.40 119. D(C 23,C 16,C 12,N 11) 43.52 -0.000176 0.74 44.26 120. D(C 19,C 16,C 12,H 18) 101.82 0.000073 0.68 102.50 121. D(C 19,C 16,C 12,H 17) -15.56 -0.000145 0.75 -14.81 122. D(C 19,C 16,C 12,N 11) -137.84 -0.000161 0.89 -136.95 123. D(H 25,C 19,C 16,C 23) -179.18 0.000044 -0.06 -179.24 124. D(H 25,C 19,C 16,C 12) 2.16 0.000043 -0.21 1.94 125. D(C 20,C 19,C 16,C 23) 0.71 0.000042 -0.03 0.68 126. D(C 20,C 19,C 16,C 12) -177.95 0.000042 -0.18 -178.14 127. D(H 26,C 20,C 19,H 25) 0.06 -0.000011 0.04 0.10 128. D(H 26,C 20,C 19,C 16) -179.83 -0.000010 0.02 -179.81 129. D(C 21,C 20,C 19,H 25) 179.22 0.000000 -0.02 179.20 130. D(C 21,C 20,C 19,C 16) -0.67 0.000002 -0.05 -0.72 131. D(H 27,C 21,C 20,H 26) -0.69 -0.000007 0.01 -0.69 132. D(H 27,C 21,C 20,C 19) -179.85 -0.000017 0.07 -179.78 133. D(C 22,C 21,C 20,H 26) 179.44 -0.000028 0.03 179.46 134. D(C 22,C 21,C 20,C 19) 0.28 -0.000038 0.10 0.37 135. D(H 28,C 22,C 21,H 27) 0.33 0.000021 -0.04 0.29 136. D(H 28,C 22,C 21,C 20) -179.80 0.000043 -0.07 -179.86 137. D(C 23,C 22,C 21,H 27) -179.82 0.000011 -0.03 -179.85 138. D(C 23,C 22,C 21,C 20) 0.05 0.000033 -0.05 -0.00 139. D(H 24,C 23,C 16,C 12) -2.07 -0.000085 0.27 -1.79 140. D(C 22,C 23,C 16,C 19) -0.38 -0.000050 0.07 -0.31 141. D(C 22,C 23,C 16,C 12) 178.27 -0.000028 0.22 178.49 142. D(H 24,C 23,C 22,H 28) 0.19 0.000059 -0.07 0.12 143. D(H 24,C 23,C 22,C 21) -179.66 0.000069 -0.08 -179.74 144. D(C 16,C 23,C 22,H 28) 179.85 0.000001 -0.02 179.83 145. D(C 16,C 23,C 22,C 21) 0.00 0.000011 -0.03 -0.03 146. D(H 24,C 23,C 16,C 19) 179.28 -0.000107 0.12 179.41 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.061721 0.249363 0.404960 H -0.203651 -0.796689 0.411929 C -0.736167 1.179984 -0.346028 C -1.886345 0.680600 -1.112486 O -2.153063 -0.526282 -1.123720 N -2.655185 1.553973 -1.795495 H -2.500692 2.545371 -1.807069 H -3.443423 1.194819 -2.306531 C 1.128518 0.743721 1.135810 C 1.438881 2.077843 1.144823 C -0.389454 2.501132 -0.312687 N 0.663840 2.961341 0.391098 C 0.937990 4.378550 0.485768 H -0.930609 3.269189 -0.848858 H 1.747191 0.075833 1.724183 H 2.270950 2.510161 1.677571 C 2.326997 4.758372 0.052042 H 0.778451 4.703874 1.518664 H 0.199717 4.895388 -0.130018 C 3.058734 5.673539 0.796668 C 4.325103 6.063830 0.390520 C 4.880335 5.529601 -0.760686 C 4.158288 4.609445 -1.506113 C 2.890610 4.227256 -1.102193 H 2.334470 3.504024 -1.688548 H 2.633172 6.084714 1.705829 H 4.884370 6.777236 0.985238 H 5.871675 5.830224 -1.078617 H 4.585785 4.184727 -2.406874 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.116636 0.471228 0.765264 1 H 1.0000 0 1.008 -0.384844 -1.505524 0.778434 2 C 6.0000 0 12.011 -1.391153 2.229847 -0.653899 3 C 6.0000 0 12.011 -3.564675 1.286147 -2.102294 4 O 8.0000 0 15.999 -4.068699 -0.994528 -2.123523 5 N 7.0000 0 14.007 -5.017572 2.936584 -3.392993 6 H 1.0000 0 1.008 -4.725624 4.810055 -3.414866 7 H 1.0000 0 1.008 -6.507126 2.257880 -4.358712 8 C 6.0000 0 12.011 2.132590 1.405428 2.146371 9 C 6.0000 0 12.011 2.719090 3.926553 2.163401 10 C 6.0000 0 12.011 -0.735961 4.726454 -0.590893 11 N 7.0000 0 14.007 1.254476 5.596124 0.739067 12 C 6.0000 0 12.011 1.772544 8.274261 0.917969 13 H 1.0000 0 1.008 -1.758596 6.177872 -1.604109 14 H 1.0000 0 1.008 3.301712 0.143304 3.258233 15 H 1.0000 0 1.008 4.291473 4.743517 3.170149 16 C 6.0000 0 12.011 4.397387 8.992020 0.098344 17 H 1.0000 0 1.008 1.471060 8.889034 2.869858 18 H 1.0000 0 1.008 0.377410 9.250942 -0.245699 19 C 6.0000 0 12.011 5.780169 10.721435 1.505485 20 C 6.0000 0 12.011 8.173260 11.458978 0.737977 21 C 6.0000 0 12.011 9.222497 10.449432 -1.437489 22 C 6.0000 0 12.011 7.858025 8.710589 -2.846141 23 C 6.0000 0 12.011 5.462462 7.988355 -2.082843 24 H 1.0000 0 1.008 4.411509 6.621646 -3.190894 25 H 1.0000 0 1.008 4.975974 11.498444 3.223550 26 H 1.0000 0 1.008 9.230122 12.807120 1.861831 27 H 1.0000 0 1.008 11.095858 11.017527 -2.038291 28 H 1.0000 0 1.008 8.665878 7.907987 -4.548333 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079210360259 0.00000000 0.00000000 C 1 2 0 1.437589663701 119.62731178 0.00000000 C 3 1 2 1.469609094305 119.13409067 358.83478491 O 4 3 1 1.236053441752 120.35843904 359.10826316 N 4 3 1 1.349221022822 119.34277502 178.57964443 H 6 4 3 1.003430200257 123.89406583 359.10743303 H 6 4 3 1.005718213407 118.20834635 180.61486896 C 1 2 3 1.384408398303 122.15353768 177.80202683 C 9 1 2 1.369776462579 121.72650962 181.52411190 C 3 1 2 1.366291622043 118.18816235 178.70935755 N 11 3 1 1.347788263551 122.76744006 0.03442101 C 12 11 3 1.446582736641 121.11794703 184.84547390 H 11 3 1 1.081776538988 123.19559027 179.81967045 H 9 1 2 1.083979540469 120.41970660 1.46452124 H 10 9 1 1.078452139253 124.64570667 181.48968444 C 13 12 11 1.503903178524 113.80288957 235.03721062 H 13 12 11 1.094605152608 108.98403562 112.68418384 H 13 12 11 1.091495048715 107.38498930 357.06122571 C 17 13 12 1.388322094484 119.90726315 223.05019277 C 20 17 13 1.385992305362 120.66582820 181.86239536 C 21 20 17 1.385265363018 120.07586753 359.28195255 C 22 21 20 1.386975362561 119.59263854 0.37101995 C 23 22 21 1.384278190369 120.20436603 0.00000000 H 24 23 22 1.084512773051 119.73344503 180.25897706 H 20 17 13 1.084777185109 119.51228507 1.94434069 H 21 20 17 1.084166647049 119.72774671 180.18628704 H 22 21 20 1.083609346630 120.23311357 180.22296340 H 23 22 21 1.083748447621 120.08890309 180.13771658 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039412021780 0.00000000 0.00000000 C 1 2 0 2.716650757351 119.62731178 0.00000000 C 3 1 2 2.777158712157 119.13409067 358.83478491 O 4 3 1 2.335802491802 120.35843904 359.10826316 N 4 3 1 2.549658227263 119.34277502 178.57964443 H 6 4 3 1.896208272991 123.89406583 359.10743303 H 6 4 3 1.900531991235 118.20834635 180.61486896 C 1 2 3 2.616152730293 122.15353768 177.80202683 C 9 1 2 2.588502378966 121.72650962 181.52411190 C 3 1 2 2.581916984733 118.18816235 178.70935755 N 11 3 1 2.546950704625 122.76744006 0.03442101 C 12 11 3 2.733645202310 121.11794703 184.84547390 H 11 3 1 2.044261396789 123.19559027 179.81967045 H 9 1 2 2.048424466260 120.41970660 1.46452124 H 10 9 1 2.037979191729 124.64570667 181.48968444 C 13 12 11 2.841965139344 113.80288957 235.03721062 H 13 12 11 2.068503963208 108.98403562 112.68418384 H 13 12 11 2.062626718602 107.38498930 357.06122571 C 17 13 12 2.623548544247 119.90726315 223.05019277 C 20 17 13 2.619145880857 120.66582820 181.86239536 C 21 20 17 2.617772158912 120.07586753 359.28195255 C 22 21 20 2.621003589736 119.59263854 0.37101995 C 23 22 21 2.615906672957 120.20436603 0.00000000 H 24 23 22 2.049432129806 119.73344503 180.25897706 H 20 17 13 2.049931796183 119.51228507 1.94434069 H 21 20 17 2.048778046454 119.72774671 180.18628704 H 22 21 20 2.047724901288 120.23311357 180.22296340 H 23 22 21 2.047987764065 120.08890309 180.13771658 ************************************************************ * 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 ... 7.781e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.108 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33480 ( 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 ... 33480 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 119.61 (52.46%) Average number of basis functions per batch ... 302.42 (52.69%) Average number of large shells per batch ... 85.51 (71.49%) Average number of large basis fcns per batch ... 220.61 (72.95%) Maximum spatial batch extension ... 17.48, 15.80, 19.49 au Average spatial batch extension ... 0.40, 0.36, 0.45 au Time for grid setup = 0.177 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12234 ( 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 ... 12234 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.48 (55.04%) Average number of basis functions per batch ... 317.85 (55.37%) Average number of large shells per batch ... 91.00 (72.52%) Average number of large basis fcns per batch ... 235.74 (74.17%) Maximum spatial batch extension ... 14.86, 13.30, 18.67 au Average spatial batch extension ... 0.61, 0.46, 0.69 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15459 ( 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 ... 15459 Total number of batches ... 252 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 124.33 (54.53%) Average number of basis functions per batch ... 315.06 (54.89%) Average number of large shells per batch ... 89.97 (72.36%) Average number of large basis fcns per batch ... 233.42 (74.09%) Maximum spatial batch extension ... 13.17, 14.50, 19.94 au Average spatial batch extension ... 0.56, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29159 ( 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 ... 29159 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.43 (52.82%) Average number of basis functions per batch ... 305.07 (53.15%) Average number of large shells per batch ... 86.30 (71.66%) Average number of large basis fcns per batch ... 222.93 (73.08%) Maximum spatial batch extension ... 16.77, 13.05, 18.45 au Average spatial batch extension ... 0.44, 0.39, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.619 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 977 GEPOL Volume ... 1747.7274 GEPOL Surface-area ... 909.0498 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7300319631 0.000000000000 0.00055856 0.00000684 0.0011549 0.001715616 1 -686.7300745713 -0.000042608152 0.00103647 0.00001245 0.0010385 0.001550042 2 -686.7301441230 -0.000069551714 0.00158764 0.00001980 0.0008321 0.001241767 3 -686.7302242574 -0.000080134415 0.00231667 0.00002955 0.0005008 0.000744752 *** 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 -686.73026963 -0.0000453743 0.000020 0.000020 0.000025 0.000000 *** Restarting incremental Fock matrix formation *** 5 -686.73026966 -0.0000000236 0.000005 0.000044 0.000010 0.000000 6 -686.73026966 -0.0000000037 0.000010 0.000018 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127602 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127602 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4400 Average number of shells per batch ... 112.01 (49.13%) Average number of basis functions per batch ... 281.97 (49.12%) Average number of large shells per batch ... 78.33 (69.93%) Average number of large basis fcns per batch ... 200.09 (70.96%) Maximum spatial batch extension ... 14.03, 13.95, 15.05 au Average spatial batch extension ... 0.26, 0.24, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000341711 Integrated number of electrons ... 113.000213876 Previous integrated no of electrons ... 112.998262072 Old exchange energy = -10.864807187 Eh New exchange energy = -10.864799197 Eh Exchange energy change after final integration = 0.000007991 Eh Total energy after final integration = -686.730603386 Eh Final COS-X integration done in = 13.573 sec Total Energy : -686.73060339 Eh -18686.88974 eV Last Energy change ... -6.3300e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758889 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008889 Total SCF time: 0 days 0 hours 1 min 19 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730603386012 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000558423 -0.000007197 -0.001093269 2 H : -0.000387637 0.000103337 0.000427732 3 C : -0.000370793 -0.000064631 0.000609353 4 C : 0.000568263 -0.000073775 -0.000756251 5 O : -0.000198873 0.000193908 0.000268061 6 N : -0.000397349 -0.000084123 0.000497157 7 H : 0.000003669 0.000104772 0.000074225 8 H : 0.000034831 0.000073094 -0.000080597 9 C : 0.000057270 0.000322792 0.000587818 10 C : -0.000356959 -0.000398030 0.000153159 11 C : -0.000078753 0.000039892 -0.000060058 12 N : 0.000521694 0.000184372 -0.000226671 13 C : -0.000119732 -0.000116993 0.000334861 14 H : -0.000000104 0.000045083 0.000038244 15 H : 0.000135934 0.000067329 0.000002052 16 H : 0.000291971 0.000121142 -0.000176987 17 C : 0.000004960 0.000042252 -0.000010148 18 H : -0.000031170 -0.000054528 0.000023255 19 H : 0.000047380 0.000182911 0.000058126 20 C : 0.000054269 0.000097415 0.000146951 21 C : -0.000084773 -0.000027750 -0.000040403 22 C : 0.000082367 0.000030846 0.000003024 23 C : 0.000037884 0.000011622 -0.000031698 24 C : 0.000048749 0.000062952 -0.000044235 25 H : -0.000099787 -0.000078093 0.000137548 26 H : 0.000056069 0.000000427 0.000073673 27 H : -0.000002747 -0.000007299 0.000073083 28 H : -0.000007557 0.000020927 -0.000018797 29 H : -0.000054112 0.000035855 0.000006158 Difference to translation invariance: : 0.0003133890 0.0008285046 0.0009753668 Norm of the cartesian gradient ... 0.0023336423 RMS gradient ... 0.0002501927 MAX gradient ... 0.0010932687 ------- TIMINGS ------- Total SCF gradient time ... 25.115 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 1.0%) RI-J Coulomb gradient .... 2.145 sec ( 8.5%) COSX gradient .... 13.657 sec ( 54.4%) XC gradient .... 5.665 sec ( 22.6%) CPCM gradient .... 2.119 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.087 sec ( 8.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730603386 Eh Current gradient norm .... 0.002333642 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 .... 0.994882996 Lowest eigenvalues of augmented Hessian: -0.000070581 0.004077591 0.008256375 0.011534806 0.014513844 Length of the computed step .... 0.101553425 The final length of the internal step .... 0.101553425 Converting the step to cartesian space: Initial RMS(Int)= 0.0084046213 Transforming coordinates: Iter 0: RMS(Cart)= 0.0240801702 RMS(Int)= 0.0083994700 Iter 1: RMS(Cart)= 0.0002844200 RMS(Int)= 0.0000931284 Iter 2: RMS(Cart)= 0.0000040628 RMS(Int)= 0.0000020448 Iter 3: RMS(Cart)= 0.0000001075 RMS(Int)= 0.0000000413 Iter 4: RMS(Cart)= 0.0000000017 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001104109 0.0000050000 NO RMS gradient 0.0001102662 0.0001000000 NO MAX gradient 0.0003565360 0.0003000000 NO RMS step 0.0084046213 0.0020000000 NO MAX step 0.0254136859 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.22 Max(Dihed) 1.46 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(H 1,C 0) 1.0792 0.000025 -0.0000 1.0792 2. B(C 2,C 0) 1.4376 -0.000030 0.0000 1.4376 3. B(C 3,C 2) 1.4696 0.000121 0.0001 1.4697 4. B(O 4,C 3) 1.2361 -0.000106 -0.0001 1.2360 5. B(N 5,C 3) 1.3492 -0.000004 0.0001 1.3493 6. B(H 6,N 5) 1.0034 0.000054 -0.0001 1.0034 7. B(H 7,N 5) 1.0057 0.000031 -0.0000 1.0057 8. B(C 8,C 0) 1.3844 0.000329 0.0001 1.3845 9. B(C 9,C 8) 1.3698 -0.000346 -0.0000 1.3698 10. B(C 10,C 2) 1.3663 0.000086 -0.0004 1.3659 11. B(N 11,C 10) 1.3478 0.000196 -0.0001 1.3477 12. B(N 11,C 9) 1.3962 -0.000045 0.0000 1.3962 13. B(C 12,N 11) 1.4466 -0.000171 0.0004 1.4469 14. B(H 13,C 10) 1.0818 0.000018 -0.0000 1.0817 15. B(H 14,C 8) 1.0840 0.000027 -0.0000 1.0839 16. B(H 15,C 9) 1.0785 0.000150 -0.0002 1.0783 17. B(C 16,C 12) 1.5039 -0.000137 0.0001 1.5040 18. B(H 17,C 12) 1.0946 -0.000041 0.0002 1.0948 19. B(H 18,C 12) 1.0915 0.000055 -0.0001 1.0914 20. B(C 19,C 16) 1.3883 -0.000001 0.0002 1.3886 21. B(C 20,C 19) 1.3860 -0.000067 -0.0001 1.3859 22. B(C 21,C 20) 1.3853 0.000109 -0.0003 1.3849 23. B(C 22,C 21) 1.3870 0.000046 -0.0002 1.3867 24. B(C 23,C 22) 1.3843 -0.000014 0.0003 1.3845 25. B(C 23,C 16) 1.3900 -0.000048 -0.0003 1.3896 26. B(H 24,C 23) 1.0845 0.000064 0.0000 1.0845 27. B(H 25,C 19) 1.0848 0.000017 -0.0000 1.0847 28. B(H 26,C 20) 1.0842 -0.000001 0.0001 1.0842 29. B(H 27,C 21) 1.0836 -0.000008 0.0001 1.0837 30. B(H 28,C 22) 1.0837 -0.000018 0.0001 1.0838 31. A(H 1,C 0,C 2) 119.63 -0.000133 0.06 119.69 32. A(C 2,C 0,C 8) 118.18 0.000118 -0.05 118.14 33. A(H 1,C 0,C 8) 122.15 0.000003 -0.14 122.01 34. A(C 0,C 2,C 10) 118.19 -0.000083 0.04 118.23 35. A(C 0,C 2,C 3) 119.13 -0.000003 -0.02 119.12 36. A(C 3,C 2,C 10) 122.68 0.000085 -0.03 122.65 37. A(C 2,C 3,O 4) 120.36 -0.000034 0.01 120.37 38. A(O 4,C 3,N 5) 120.30 -0.000130 0.04 120.34 39. A(C 2,C 3,N 5) 119.34 0.000162 -0.01 119.33 40. A(C 3,N 5,H 7) 118.21 0.000063 -0.05 118.16 41. A(C 3,N 5,H 6) 123.89 -0.000034 0.03 123.92 42. A(H 6,N 5,H 7) 117.88 -0.000026 0.01 117.89 43. A(C 0,C 8,H 14) 120.42 0.000167 -0.05 120.37 44. A(C 9,C 8,H 14) 117.85 -0.000052 0.01 117.86 45. A(C 0,C 8,C 9) 121.73 -0.000114 0.04 121.76 46. A(C 8,C 9,N 11) 119.14 0.000103 -0.03 119.12 47. A(N 11,C 9,H 15) 116.19 -0.000159 0.07 116.26 48. A(C 8,C 9,H 15) 124.65 0.000054 -0.06 124.59 49. A(C 2,C 10,N 11) 122.77 -0.000089 -0.01 122.75 50. A(N 11,C 10,H 13) 114.04 0.000052 -0.02 114.01 51. A(C 2,C 10,H 13) 123.20 0.000038 0.04 123.24 52. A(C 10,N 11,C 12) 121.12 0.000152 -0.09 121.03 53. A(C 9,N 11,C 12) 118.65 -0.000225 0.22 118.87 54. A(C 9,N 11,C 10) 119.98 0.000064 -0.00 119.97 55. A(H 17,C 12,H 18) 107.04 -0.000062 -0.01 107.03 56. A(C 16,C 12,H 18) 110.02 0.000017 0.16 110.19 57. A(N 11,C 12,H 18) 107.38 0.000202 -0.02 107.37 58. A(C 16,C 12,H 17) 109.37 0.000163 -0.22 109.15 59. A(N 11,C 12,H 17) 108.98 0.000051 -0.08 108.90 60. A(N 11,C 12,C 16) 113.80 -0.000357 0.18 113.98 61. A(C 12,C 16,C 19) 119.91 0.000145 -0.18 119.73 62. A(C 19,C 16,C 23) 118.92 0.000111 -0.04 118.88 63. A(C 12,C 16,C 23) 121.16 -0.000255 0.22 121.38 64. A(C 20,C 19,H 25) 119.82 0.000049 -0.04 119.78 65. A(C 16,C 19,H 25) 119.51 0.000073 -0.02 119.49 66. A(C 16,C 19,C 20) 120.67 -0.000123 0.06 120.73 67. A(C 21,C 20,H 26) 120.19 0.000027 -0.01 120.18 68. A(C 19,C 20,H 26) 119.73 -0.000100 0.04 119.77 69. A(C 19,C 20,C 21) 120.08 0.000073 -0.03 120.04 70. A(C 22,C 21,H 27) 120.17 -0.000012 0.03 120.20 71. A(C 20,C 21,H 27) 120.23 0.000024 -0.02 120.21 72. A(C 20,C 21,C 22) 119.59 -0.000013 -0.01 119.59 73. A(C 23,C 22,H 28) 119.71 -0.000002 -0.02 119.69 74. A(C 21,C 22,H 28) 120.09 0.000067 -0.03 120.06 75. A(C 21,C 22,C 23) 120.20 -0.000065 0.04 120.25 76. A(C 22,C 23,H 24) 119.73 0.000131 -0.06 119.67 77. A(C 16,C 23,H 24) 119.73 -0.000148 0.09 119.81 78. A(C 16,C 23,C 22) 120.54 0.000016 -0.02 120.52 79. D(C 10,C 2,C 0,C 8) 0.82 0.000111 -0.13 0.69 80. D(C 3,C 2,C 0,C 8) -179.05 0.000073 0.22 -178.83 81. D(C 3,C 2,C 0,H 1) -1.17 -0.000272 1.46 0.29 82. D(C 10,C 2,C 0,H 1) 178.71 -0.000234 1.10 179.81 83. D(N 5,C 3,C 2,C 10) -1.29 -0.000226 1.34 0.05 84. D(O 4,C 3,C 2,C 10) 179.24 0.000076 0.40 179.64 85. D(N 5,C 3,C 2,C 0) 178.58 -0.000187 0.98 179.56 86. D(O 4,C 3,C 2,C 0) -0.89 0.000116 0.03 -0.86 87. D(H 7,N 5,C 3,O 4) 0.09 -0.000285 1.30 1.39 88. D(H 6,N 5,C 3,O 4) 178.58 -0.000144 0.37 178.95 89. D(H 7,N 5,C 3,C 2) -179.39 0.000017 0.36 -179.02 90. D(H 6,N 5,C 3,C 2) -0.89 0.000158 -0.56 -1.46 91. D(C 9,C 8,C 0,C 2) -0.64 -0.000142 0.28 -0.37 92. D(C 9,C 8,C 0,H 1) -178.48 0.000215 -1.04 -179.52 93. D(H 14,C 8,C 0,H 1) 1.46 0.000284 -1.31 0.15 94. D(H 14,C 8,C 0,C 2) 179.30 -0.000072 0.01 179.30 95. D(H 15,C 9,C 8,H 14) 1.55 0.000091 0.05 1.60 96. D(N 11,C 9,C 8,H 14) 179.68 0.000034 0.02 179.70 97. D(N 11,C 9,C 8,C 0) -0.38 0.000102 -0.25 -0.63 98. D(H 15,C 9,C 8,C 0) -178.51 0.000159 -0.21 -178.72 99. D(H 13,C 10,C 2,C 3) -0.31 0.000030 -0.22 -0.53 100. D(H 13,C 10,C 2,C 0) 179.82 -0.000009 0.15 179.97 101. D(N 11,C 10,C 2,C 3) 179.90 -0.000008 -0.41 179.50 102. D(N 11,C 10,C 2,C 0) 0.03 -0.000047 -0.05 -0.01 103. D(C 9,N 11,C 10,H 13) 179.12 -0.000027 -0.09 179.03 104. D(C 9,N 11,C 10,C 2) -1.08 0.000008 0.07 -1.00 105. D(C 12,N 11,C 9,H 15) -6.24 -0.000168 1.31 -4.94 106. D(C 12,N 11,C 9,C 8) 175.47 -0.000120 1.32 176.79 107. D(C 10,N 11,C 9,H 15) 179.53 -0.000080 0.06 179.60 108. D(C 12,N 11,C 10,C 2) -175.15 0.000121 -1.21 -176.37 109. D(C 10,N 11,C 9,C 8) 1.25 -0.000032 0.07 1.32 110. D(C 12,N 11,C 10,H 13) 5.04 0.000086 -1.38 3.66 111. D(H 18,C 12,N 11,C 10) -2.94 -0.000121 1.36 -1.58 112. D(H 18,C 12,N 11,C 9) -177.09 -0.000027 0.09 -177.00 113. D(H 17,C 12,N 11,C 10) 112.68 -0.000060 1.29 113.98 114. D(H 17,C 12,N 11,C 9) -61.47 0.000035 0.02 -61.45 115. D(C 16,C 12,N 11,C 10) -124.96 -0.000057 1.08 -123.88 116. D(C 16,C 12,N 11,C 9) 60.89 0.000038 -0.19 60.70 117. D(C 23,C 16,C 12,H 18) -76.29 -0.000063 1.15 -75.15 118. D(C 23,C 16,C 12,H 17) 166.40 -0.000095 1.21 167.61 119. D(C 23,C 16,C 12,N 11) 44.26 -0.000035 1.34 45.60 120. D(C 19,C 16,C 12,H 18) 102.50 -0.000027 1.20 103.69 121. D(C 19,C 16,C 12,H 17) -14.81 -0.000058 1.26 -13.55 122. D(C 19,C 16,C 12,N 11) -136.95 0.000001 1.39 -135.56 123. D(H 25,C 19,C 16,C 23) -179.24 0.000030 -0.16 -179.40 124. D(H 25,C 19,C 16,C 12) 1.94 -0.000001 -0.23 1.71 125. D(C 20,C 19,C 16,C 23) 0.68 0.000025 -0.09 0.59 126. D(C 20,C 19,C 16,C 12) -178.14 -0.000007 -0.16 -178.30 127. D(H 26,C 20,C 19,H 25) 0.10 0.000001 0.05 0.15 128. D(H 26,C 20,C 19,C 16) -179.81 0.000006 -0.02 -179.83 129. D(C 21,C 20,C 19,H 25) 179.20 -0.000017 0.03 179.23 130. D(C 21,C 20,C 19,C 16) -0.72 -0.000012 -0.03 -0.75 131. D(H 27,C 21,C 20,H 26) -0.69 -0.000013 0.05 -0.63 132. D(H 27,C 21,C 20,C 19) -179.78 0.000006 0.07 -179.70 133. D(C 22,C 21,C 20,H 26) 179.46 -0.000024 0.10 179.56 134. D(C 22,C 21,C 20,C 19) 0.37 -0.000005 0.12 0.49 135. D(H 28,C 22,C 21,H 27) 0.29 0.000009 -0.07 0.22 136. D(H 28,C 22,C 21,C 20) -179.86 0.000020 -0.11 -179.97 137. D(C 23,C 22,C 21,H 27) -179.85 -0.000001 -0.03 -179.88 138. D(C 23,C 22,C 21,C 20) -0.00 0.000010 -0.07 -0.07 139. D(H 24,C 23,C 16,C 12) -1.79 -0.000035 0.37 -1.43 140. D(C 22,C 23,C 16,C 19) -0.31 -0.000020 0.14 -0.17 141. D(C 22,C 23,C 16,C 12) 178.50 0.000016 0.18 178.68 142. D(H 24,C 23,C 22,H 28) 0.12 0.000044 -0.19 -0.06 143. D(H 24,C 23,C 22,C 21) -179.74 0.000054 -0.23 -179.97 144. D(C 16,C 23,C 22,H 28) 179.83 -0.000007 -0.02 179.82 145. D(C 16,C 23,C 22,C 21) -0.03 0.000002 -0.06 -0.09 146. D(H 24,C 23,C 16,C 19) 179.40 -0.000071 0.32 179.72 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.064810 0.251758 0.411673 H -0.183082 -0.798498 0.400106 C -0.731970 1.181288 -0.341678 C -1.879194 0.680148 -1.111675 O -2.144467 -0.526995 -1.123030 N -2.635105 1.550469 -1.812952 H -2.478003 2.541326 -1.829877 H -3.424658 1.190684 -2.321493 C 1.125795 0.748609 1.149215 C 1.428197 2.084435 1.167029 C -0.392093 2.503634 -0.301921 N 0.653661 2.966737 0.411201 C 0.933637 4.384187 0.489145 H -0.934167 3.271453 -0.837435 H 1.743213 0.081324 1.739514 H 2.253771 2.517980 1.708447 C 2.321629 4.758250 0.047020 H 0.782452 4.719452 1.520348 H 0.191796 4.896939 -0.125596 C 3.064568 5.658695 0.798931 C 4.331814 6.044874 0.391994 C 4.877447 5.520402 -0.767835 C 4.144078 4.616523 -1.521617 C 2.874854 4.239045 -1.117236 H 2.309741 3.531103 -1.713652 H 2.646283 6.062689 1.714606 H 4.899475 6.746857 0.992438 H 5.870026 5.816823 -1.086094 H 4.563704 4.200949 -2.430395 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.122474 0.475753 0.777950 1 H 1.0000 0 1.008 -0.345974 -1.508943 0.756091 2 C 6.0000 0 12.011 -1.383223 2.232310 -0.645679 3 C 6.0000 0 12.011 -3.551162 1.285293 -2.100761 4 O 8.0000 0 15.999 -4.052456 -0.995876 -2.122219 5 N 7.0000 0 14.007 -4.979626 2.929961 -3.425984 6 H 1.0000 0 1.008 -4.682746 4.802410 -3.457967 7 H 1.0000 0 1.008 -6.471666 2.250067 -4.386986 8 C 6.0000 0 12.011 2.127443 1.414667 2.171702 9 C 6.0000 0 12.011 2.698901 3.939012 2.205366 10 C 6.0000 0 12.011 -0.740949 4.731182 -0.570548 11 N 7.0000 0 14.007 1.235240 5.606320 0.777057 12 C 6.0000 0 12.011 1.764318 8.284913 0.924350 13 H 1.0000 0 1.008 -1.765320 6.182151 -1.582523 14 H 1.0000 0 1.008 3.294195 0.153679 3.287205 15 H 1.0000 0 1.008 4.259009 4.758293 3.228497 16 C 6.0000 0 12.011 4.387242 8.991789 0.088856 17 H 1.0000 0 1.008 1.478620 8.918472 2.873042 18 H 1.0000 0 1.008 0.362441 9.253874 -0.237343 19 C 6.0000 0 12.011 5.791194 10.693384 1.509760 20 C 6.0000 0 12.011 8.185943 11.423157 0.740762 21 C 6.0000 0 12.011 9.217039 10.432048 -1.450998 22 C 6.0000 0 12.011 7.831173 8.723965 -2.875440 23 C 6.0000 0 12.011 5.432686 8.010633 -2.111271 24 H 1.0000 0 1.008 4.364777 6.672818 -3.238332 25 H 1.0000 0 1.008 5.000751 11.456822 3.240136 26 H 1.0000 0 1.008 9.258666 12.749712 1.875435 27 H 1.0000 0 1.008 11.092742 10.992203 -2.052420 28 H 1.0000 0 1.008 8.624151 7.938643 -4.592781 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079176239098 0.00000000 0.00000000 C 1 2 0 1.437506360003 119.75947197 0.00000000 C 3 1 2 1.469747790498 119.12555880 0.30775480 O 4 3 1 1.235998161233 120.35448115 359.14676910 N 4 3 1 1.349314511421 119.31681178 179.55680580 H 6 4 3 1.003377062299 123.91849183 358.54186287 H 6 4 3 1.005710120491 118.15553272 180.97738098 C 1 2 3 1.384383157839 122.07538636 179.11231153 C 9 1 2 1.369743030053 121.74493995 180.50463738 C 3 1 2 1.365904985518 118.21820808 179.83661497 N 11 3 1 1.347815948106 122.75865171 0.00000000 C 12 11 3 1.446937695234 121.01250520 183.62162556 H 11 3 1 1.081741871700 123.23421137 179.95997042 H 9 1 2 1.083940995590 120.38007410 0.16700450 H 10 9 1 1.078270065426 124.58878718 181.26379186 C 13 12 11 1.503967508166 113.97809756 236.11506545 H 13 12 11 1.094824022597 108.90528467 113.97659504 H 13 12 11 1.091397796176 107.35994301 358.42478518 C 17 13 12 1.388570866754 119.72778417 224.44808955 C 20 17 13 1.385873762481 120.72631272 181.70964141 C 21 20 17 1.384914948418 120.04236573 359.24946627 C 22 21 20 1.386727669561 119.58466099 0.48623558 C 23 22 21 1.384537770717 120.24845083 359.92858515 H 24 23 22 1.084548367980 119.67055889 180.02866172 H 20 17 13 1.084727705061 119.49218370 1.72196815 H 21 20 17 1.084228218337 119.77186960 180.16947655 H 22 21 20 1.083682633149 120.21361434 180.29362308 H 23 22 21 1.083819696303 120.06285366 180.02484837 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039347542130 0.00000000 0.00000000 C 1 2 0 2.716493336176 119.75947197 0.00000000 C 3 1 2 2.777420809977 119.12555880 0.30775480 O 4 3 1 2.335698026761 120.35448115 359.14676910 N 4 3 1 2.549834895111 119.31681178 179.55680580 H 6 4 3 1.896107856804 123.91849183 358.54186287 H 6 4 3 1.900516697841 118.15553272 180.97738098 C 1 2 3 2.616105032729 122.07538636 179.11231153 C 9 1 2 2.588439200648 121.74493995 180.50463738 C 3 1 2 2.581186347587 118.21820808 179.83661497 N 11 3 1 2.547003020852 122.75865171 0.00000000 C 12 11 3 2.734315976839 121.01250520 183.62162556 H 11 3 1 2.044195885109 123.23421137 179.95997042 H 9 1 2 2.048351626995 120.38007410 0.16700450 H 10 9 1 2.037635122061 124.58878718 181.26379186 C 13 12 11 2.842086704749 113.97809756 236.11506545 H 13 12 11 2.068917567546 108.90528467 113.97659504 H 13 12 11 2.062442937938 107.35994301 358.42478518 C 17 13 12 2.624018655707 119.72778417 224.44808955 C 20 17 13 2.618921867275 120.72631272 181.70964141 C 21 20 17 2.617109971283 120.04236573 359.24946627 C 22 21 20 2.620535517802 119.58466099 0.48623558 C 23 22 21 2.616397208724 120.24845083 359.92858515 H 24 23 22 2.049499394473 119.67055889 180.02866172 H 20 17 13 2.049838292441 119.49218370 1.72196815 H 21 20 17 2.048894399326 119.77186960 180.16947655 H 22 21 20 2.047863392738 120.21361434 180.29362308 H 23 22 21 2.048122404563 120.06285366 180.02484837 ************************************************************ * 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 ... 7.789e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.111 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33466 ( 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 ... 33466 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 119.84 (52.56%) Average number of basis functions per batch ... 302.74 (52.74%) Average number of large shells per batch ... 85.61 (71.44%) Average number of large basis fcns per batch ... 221.41 (73.13%) Maximum spatial batch extension ... 17.45, 15.81, 19.49 au Average spatial batch extension ... 0.41, 0.36, 0.45 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12227 ( 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 ... 12227 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.41 (55.00%) Average number of basis functions per batch ... 318.44 (55.48%) Average number of large shells per batch ... 90.63 (72.27%) Average number of large basis fcns per batch ... 235.22 (73.87%) Maximum spatial batch extension ... 16.07, 13.25, 18.65 au Average spatial batch extension ... 0.56, 0.45, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15449 ( 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 ... 15449 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.52 (54.79%) Average number of large shells per batch ... 90.24 (72.62%) Average number of large basis fcns per batch ... 234.24 (74.48%) Maximum spatial batch extension ... 14.78, 14.50, 19.97 au Average spatial batch extension ... 0.55, 0.42, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29158 ( 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 ... 29158 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.25 (52.74%) Average number of basis functions per batch ... 304.92 (53.12%) Average number of large shells per batch ... 86.55 (71.98%) Average number of large basis fcns per batch ... 223.82 (73.40%) Maximum spatial batch extension ... 16.74, 14.97, 18.45 au Average spatial batch extension ... 0.44, 0.37, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.598 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 953 GEPOL Volume ... 1751.9567 GEPOL Surface-area ... 907.4947 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7295057222 0.000000000000 0.00131155 0.00001428 0.0019479 0.003271073 1 -686.7296611631 -0.000155440958 0.00238831 0.00002535 0.0017626 0.002954944 2 -686.7299158800 -0.000254716918 0.00364085 0.00004021 0.0014232 0.002365532 3 -686.7302081233 -0.000292243303 0.00526413 0.00005987 0.0008622 0.001418932 *** 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 -686.73037345 -0.0001653231 0.000047 0.000047 0.000085 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73037348 -0.0000000290 0.000015 0.000165 0.000060 0.000000 6 -686.73037348 -0.0000000029 0.000031 0.000050 0.000020 0.000000 7 -686.73037350 -0.0000000203 0.000003 0.000038 0.000032 0.000000 8 -686.73037352 -0.0000000182 0.000004 0.000054 0.000016 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127578 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127578 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.02 (49.13%) Average number of basis functions per batch ... 281.66 (49.07%) Average number of large shells per batch ... 78.27 (69.87%) Average number of large basis fcns per batch ... 200.00 (71.01%) Maximum spatial batch extension ... 14.04, 13.96, 16.05 au Average spatial batch extension ... 0.26, 0.24, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000219297 Integrated number of electrons ... 113.000181642 Previous integrated no of electrons ... 112.998793337 Old exchange energy = -10.864837642 Eh New exchange energy = -10.864818822 Eh Exchange energy change after final integration = 0.000018820 Eh Total energy after final integration = -686.730574019 Eh Final COS-X integration done in = 13.639 sec Total Energy : -686.73057402 Eh -18686.88894 eV Last Energy change ... -2.4664e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758873 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008873 Total SCF time: 0 days 0 hours 1 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730574018543 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000276466 0.000002852 -0.000553681 2 H : 0.000041710 0.000014801 0.000204012 3 C : 0.000642134 0.000329807 0.000105899 4 C : -0.000941085 0.000023443 0.000781784 5 O : 0.000370395 0.000063419 -0.000345275 6 N : 0.000011509 0.000094423 0.000128672 7 H : 0.000177012 0.000019523 0.000064448 8 H : 0.000033561 0.000014224 0.000005757 9 C : 0.000454461 0.000430619 0.000220974 10 C : -0.000336442 -0.000686284 0.000309201 11 C : -0.000333342 -0.000148819 -0.000362650 12 N : 0.000256398 0.000133352 0.000667617 13 C : -0.000034586 -0.000015380 -0.000473919 14 H : -0.000071751 0.000161494 -0.000027602 15 H : -0.000023739 0.000052668 0.000108246 16 H : 0.000177457 -0.000045231 -0.000197606 17 C : -0.000046287 -0.000190712 -0.000380810 18 H : 0.000141522 -0.000010357 0.000188102 19 H : -0.000059932 0.000173730 0.000137228 20 C : 0.000047111 -0.000000845 0.000095900 21 C : -0.000038616 -0.000023033 -0.000120455 22 C : -0.000111643 -0.000053187 0.000050526 23 C : 0.000187884 0.000243393 0.000200661 24 C : -0.000036236 0.000092978 0.000180232 25 H : -0.000050993 0.000077702 -0.000018029 26 H : 0.000055738 0.000062549 0.000024573 27 H : 0.000069003 0.000022447 0.000044193 28 H : 0.000047946 0.000051046 0.000035795 29 H : -0.000015828 0.000036126 -0.000027628 Difference to translation invariance: : 0.0003368946 0.0009267496 0.0010461667 Norm of the cartesian gradient ... 0.0023636432 RMS gradient ... 0.0002534091 MAX gradient ... 0.0009410851 ------- TIMINGS ------- Total SCF gradient time ... 25.311 sec One electron gradient .... 0.305 sec ( 1.2%) Prescreening matrices .... 0.243 sec ( 1.0%) RI-J Coulomb gradient .... 2.132 sec ( 8.4%) COSX gradient .... 13.849 sec ( 54.7%) XC gradient .... 5.765 sec ( 22.8%) CPCM gradient .... 2.064 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.032 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730574019 Eh Current gradient norm .... 0.002363643 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 .... 0.999586799 Lowest eigenvalues of augmented Hessian: -0.000021906 0.003802221 0.007695394 0.011289110 0.014353040 Length of the computed step .... 0.028756138 The final length of the internal step .... 0.028756138 Converting the step to cartesian space: Initial RMS(Int)= 0.0023798749 Transforming coordinates: Iter 0: RMS(Cart)= 0.0069907281 RMS(Int)= 0.7343952282 Iter 1: RMS(Cart)= 0.0000284430 RMS(Int)= 0.0000122836 Iter 2: RMS(Cart)= 0.0000002284 RMS(Int)= 0.0000001308 Iter 3: RMS(Cart)= 0.0000000029 RMS(Int)= 0.0000000016 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000293675 0.0000050000 NO RMS gradient 0.0001448451 0.0001000000 NO MAX gradient 0.0006186497 0.0003000000 NO RMS step 0.0023798749 0.0020000000 NO MAX step 0.0143050205 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.07 Max(Dihed) 0.82 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(H 1,C 0) 1.0792 0.000006 -0.0000 1.0792 2. B(C 2,C 0) 1.4375 -0.000100 0.0002 1.4377 3. B(C 3,C 2) 1.4697 0.000087 -0.0001 1.4696 4. B(O 4,C 3) 1.2360 -0.000093 0.0000 1.2360 5. B(N 5,C 3) 1.3493 -0.000160 0.0001 1.3494 6. B(H 6,N 5) 1.0034 -0.000005 -0.0000 1.0034 7. B(H 7,N 5) 1.0057 0.000012 -0.0000 1.0057 8. B(C 8,C 0) 1.3844 0.000252 -0.0003 1.3841 9. B(C 9,C 8) 1.3697 -0.000493 0.0003 1.3701 10. B(C 10,C 2) 1.3659 -0.000251 0.0001 1.3660 11. B(N 11,C 10) 1.3478 0.000247 -0.0003 1.3475 12. B(N 11,C 9) 1.3963 0.000263 -0.0002 1.3961 13. B(C 12,N 11) 1.4469 0.000045 0.0000 1.4470 14. B(H 13,C 10) 1.0817 0.000168 -0.0002 1.0815 15. B(H 14,C 8) 1.0839 0.000003 -0.0000 1.0839 16. B(H 15,C 9) 1.0783 -0.000023 -0.0000 1.0782 17. B(C 16,C 12) 1.5040 0.000002 0.0000 1.5040 18. B(H 17,C 12) 1.0948 0.000102 -0.0001 1.0947 19. B(H 18,C 12) 1.0914 0.000077 -0.0001 1.0913 20. B(C 19,C 16) 1.3886 0.000060 -0.0000 1.3885 21. B(C 20,C 19) 1.3859 -0.000117 0.0001 1.3860 22. B(C 21,C 20) 1.3849 -0.000214 0.0001 1.3850 23. B(C 22,C 21) 1.3867 -0.000137 0.0001 1.3868 24. B(C 23,C 22) 1.3845 0.000180 -0.0001 1.3844 25. B(C 23,C 16) 1.3896 -0.000164 0.0001 1.3898 26. B(H 24,C 23) 1.0845 0.000023 -0.0000 1.0845 27. B(H 25,C 19) 1.0847 -0.000000 -0.0000 1.0847 28. B(H 26,C 20) 1.0842 0.000038 -0.0000 1.0842 29. B(H 27,C 21) 1.0837 0.000033 -0.0000 1.0837 30. B(H 28,C 22) 1.0838 0.000026 -0.0000 1.0838 31. A(H 1,C 0,C 2) 119.76 0.000144 -0.06 119.70 32. A(C 2,C 0,C 8) 118.16 -0.000005 -0.01 118.15 33. A(H 1,C 0,C 8) 122.08 -0.000141 -0.02 122.06 34. A(C 0,C 2,C 10) 118.22 0.000211 -0.02 118.20 35. A(C 0,C 2,C 3) 119.13 -0.000031 -0.00 119.12 36. A(C 3,C 2,C 10) 122.65 -0.000180 0.02 122.67 37. A(C 2,C 3,O 4) 120.35 0.000080 -0.01 120.34 38. A(O 4,C 3,N 5) 120.33 0.000206 -0.02 120.31 39. A(C 2,C 3,N 5) 119.32 -0.000288 0.02 119.34 40. A(C 3,N 5,H 7) 118.16 0.000052 -0.01 118.14 41. A(C 3,N 5,H 6) 123.92 -0.000157 0.02 123.94 42. A(H 6,N 5,H 7) 117.88 0.000111 -0.01 117.87 43. A(C 0,C 8,H 14) 120.38 0.000080 -0.03 120.35 44. A(C 9,C 8,H 14) 117.87 0.000015 0.00 117.88 45. A(C 0,C 8,C 9) 121.74 -0.000096 0.02 121.77 46. A(C 8,C 9,N 11) 119.13 0.000125 -0.02 119.10 47. A(N 11,C 9,H 15) 116.26 -0.000047 0.01 116.27 48. A(C 8,C 9,H 15) 124.59 -0.000080 -0.01 124.58 49. A(C 2,C 10,N 11) 122.76 -0.000214 0.03 122.78 50. A(N 11,C 10,H 13) 114.01 0.000106 -0.01 114.00 51. A(C 2,C 10,H 13) 123.23 0.000109 -0.01 123.22 52. A(C 10,N 11,C 12) 121.01 -0.000311 0.03 121.05 53. A(C 9,N 11,C 12) 118.85 0.000332 -0.02 118.83 54. A(C 9,N 11,C 10) 119.98 -0.000021 -0.00 119.97 55. A(H 17,C 12,H 18) 107.03 0.000039 0.02 107.04 56. A(C 16,C 12,H 18) 110.17 -0.000057 -0.03 110.14 57. A(N 11,C 12,H 18) 107.36 0.000011 -0.06 107.30 58. A(C 16,C 12,H 17) 109.16 -0.000233 0.06 109.22 59. A(N 11,C 12,H 17) 108.91 -0.000214 0.07 108.98 60. A(N 11,C 12,C 16) 113.98 0.000436 -0.04 113.93 61. A(C 12,C 16,C 19) 119.73 -0.000556 0.05 119.78 62. A(C 19,C 16,C 23) 118.88 -0.000063 0.00 118.88 63. A(C 12,C 16,C 23) 121.38 0.000619 -0.06 121.33 64. A(C 20,C 19,H 25) 119.78 -0.000082 0.00 119.79 65. A(C 16,C 19,H 25) 119.49 -0.000012 -0.00 119.49 66. A(C 16,C 19,C 20) 120.73 0.000094 -0.00 120.72 67. A(C 21,C 20,H 26) 120.18 -0.000006 -0.00 120.18 68. A(C 19,C 20,H 26) 119.77 0.000008 0.01 119.78 69. A(C 19,C 20,C 21) 120.04 -0.000002 -0.00 120.04 70. A(C 22,C 21,H 27) 120.20 0.000061 -0.01 120.19 71. A(C 20,C 21,H 27) 120.21 -0.000038 0.00 120.22 72. A(C 20,C 21,C 22) 119.58 -0.000023 0.00 119.59 73. A(C 23,C 22,H 28) 119.69 -0.000051 0.01 119.69 74. A(C 21,C 22,H 28) 120.06 -0.000035 -0.00 120.06 75. A(C 21,C 22,C 23) 120.25 0.000086 -0.00 120.24 76. A(C 22,C 23,H 24) 119.67 0.000053 -0.02 119.65 77. A(C 16,C 23,H 24) 119.81 0.000039 0.01 119.82 78. A(C 16,C 23,C 22) 120.52 -0.000092 0.01 120.52 79. D(C 10,C 2,C 0,C 8) 0.69 0.000056 -0.02 0.67 80. D(C 3,C 2,C 0,C 8) -178.84 0.000072 -0.02 -178.86 81. D(C 3,C 2,C 0,H 1) 0.31 -0.000042 0.15 0.45 82. D(C 10,C 2,C 0,H 1) 179.84 -0.000058 0.15 179.99 83. D(N 5,C 3,C 2,C 10) 0.05 0.000108 0.29 0.34 84. D(O 4,C 3,C 2,C 10) 179.64 -0.000315 0.81 180.45 85. D(N 5,C 3,C 2,C 0) 179.56 0.000094 0.30 179.86 86. D(O 4,C 3,C 2,C 0) -0.85 -0.000329 0.82 -0.03 87. D(H 7,N 5,C 3,O 4) 1.39 0.000130 -0.05 1.34 88. D(H 6,N 5,C 3,O 4) 178.95 0.000313 -0.41 178.54 89. D(H 7,N 5,C 3,C 2) -179.02 -0.000293 0.47 -178.55 90. D(H 6,N 5,C 3,C 2) -1.46 -0.000111 0.11 -1.35 91. D(C 9,C 8,C 0,C 2) -0.37 -0.000044 0.01 -0.36 92. D(C 9,C 8,C 0,H 1) -179.50 0.000070 -0.20 -179.70 93. D(H 14,C 8,C 0,H 1) 0.17 0.000042 -0.20 -0.03 94. D(H 14,C 8,C 0,C 2) 179.29 -0.000072 0.01 179.30 95. D(H 15,C 9,C 8,H 14) 1.59 0.000147 -0.24 1.36 96. D(N 11,C 9,C 8,H 14) 179.71 0.000038 -0.03 179.68 97. D(N 11,C 9,C 8,C 0) -0.62 0.000012 -0.03 -0.65 98. D(H 15,C 9,C 8,C 0) -178.74 0.000120 -0.24 -178.97 99. D(H 13,C 10,C 2,C 3) -0.53 -0.000037 -0.00 -0.53 100. D(H 13,C 10,C 2,C 0) 179.96 -0.000022 -0.01 179.95 101. D(N 11,C 10,C 2,C 3) 179.51 -0.000051 0.05 179.56 102. D(N 11,C 10,C 2,C 0) -0.00 -0.000036 0.04 0.04 103. D(C 9,N 11,C 10,H 13) 179.02 -0.000009 -0.02 179.01 104. D(C 9,N 11,C 10,C 2) -1.01 0.000004 -0.07 -1.08 105. D(C 12,N 11,C 9,H 15) -4.95 -0.000098 0.37 -4.57 106. D(C 12,N 11,C 9,C 8) 176.78 0.000002 0.16 176.94 107. D(C 10,N 11,C 9,H 15) 179.58 -0.000089 0.28 179.86 108. D(C 12,N 11,C 10,C 2) -176.38 -0.000017 -0.16 -176.54 109. D(C 10,N 11,C 9,C 8) 1.31 0.000011 0.06 1.38 110. D(C 12,N 11,C 10,H 13) 3.65 -0.000029 -0.10 3.55 111. D(H 18,C 12,N 11,C 10) -1.58 0.000090 0.04 -1.54 112. D(H 18,C 12,N 11,C 9) -177.00 0.000085 -0.05 -177.05 113. D(H 17,C 12,N 11,C 10) 113.98 0.000032 0.07 114.04 114. D(H 17,C 12,N 11,C 9) -61.44 0.000027 -0.03 -61.47 115. D(C 16,C 12,N 11,C 10) -123.88 -0.000130 0.18 -123.71 116. D(C 16,C 12,N 11,C 9) 60.69 -0.000135 0.09 60.78 117. D(C 23,C 16,C 12,H 18) -75.15 -0.000120 0.21 -74.94 118. D(C 23,C 16,C 12,H 17) 167.60 0.000004 0.18 167.78 119. D(C 23,C 16,C 12,N 11) 45.60 0.000155 0.07 45.67 120. D(C 19,C 16,C 12,H 18) 103.70 -0.000104 0.08 103.78 121. D(C 19,C 16,C 12,H 17) -13.55 0.000020 0.05 -13.50 122. D(C 19,C 16,C 12,N 11) -135.55 0.000171 -0.07 -135.62 123. D(H 25,C 19,C 16,C 23) -179.40 -0.000022 0.01 -179.40 124. D(H 25,C 19,C 16,C 12) 1.72 -0.000046 0.13 1.85 125. D(C 20,C 19,C 16,C 23) 0.59 -0.000022 0.02 0.60 126. D(C 20,C 19,C 16,C 12) -178.29 -0.000046 0.13 -178.16 127. D(H 26,C 20,C 19,H 25) 0.16 0.000016 -0.03 0.13 128. D(H 26,C 20,C 19,C 16) -179.83 0.000016 -0.04 -179.87 129. D(C 21,C 20,C 19,H 25) 179.24 -0.000009 0.04 179.28 130. D(C 21,C 20,C 19,C 16) -0.75 -0.000009 0.03 -0.72 131. D(H 27,C 21,C 20,H 26) -0.63 -0.000007 0.03 -0.60 132. D(H 27,C 21,C 20,C 19) -179.71 0.000018 -0.04 -179.75 133. D(C 22,C 21,C 20,H 26) 179.56 0.000005 0.01 179.58 134. D(C 22,C 21,C 20,C 19) 0.49 0.000031 -0.05 0.43 135. D(H 28,C 22,C 21,H 27) 0.22 -0.000013 0.01 0.23 136. D(H 28,C 22,C 21,C 20) -179.98 -0.000025 0.02 -179.95 137. D(C 23,C 22,C 21,H 27) -179.88 -0.000010 0.02 -179.86 138. D(C 23,C 22,C 21,C 20) -0.07 -0.000022 0.03 -0.04 139. D(H 24,C 23,C 16,C 12) -1.43 0.000049 -0.12 -1.55 140. D(C 22,C 23,C 16,C 19) -0.17 0.000031 -0.04 -0.20 141. D(C 22,C 23,C 16,C 12) 178.69 0.000041 -0.17 178.52 142. D(H 24,C 23,C 22,H 28) -0.07 -0.000014 -0.02 -0.09 143. D(H 24,C 23,C 22,C 21) -179.97 -0.000017 -0.03 -180.00 144. D(C 16,C 23,C 22,H 28) 179.82 -0.000006 0.02 179.84 145. D(C 16,C 23,C 22,C 21) -0.09 -0.000009 0.02 -0.07 146. D(H 24,C 23,C 16,C 19) 179.72 0.000039 0.01 179.73 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.066250 0.252078 0.410972 H -0.178959 -0.798737 0.394669 C -0.730444 1.181998 -0.342237 C -1.875441 0.680878 -1.115305 O -2.148027 -0.524734 -1.117208 N -2.627873 1.550408 -1.821502 H -2.468862 2.540895 -1.841733 H -3.420157 1.191118 -2.326099 C 1.125261 0.748696 1.150858 C 1.426453 2.085080 1.171648 C -0.391790 2.504676 -0.299148 N 0.652540 2.967593 0.415733 C 0.933381 4.384869 0.494290 H -0.933500 3.272735 -0.834246 H 1.742204 0.080799 1.740925 H 2.248421 2.518828 1.718278 C 2.321401 4.757293 0.050737 H 0.781948 4.721269 1.524992 H 0.192207 4.897097 -0.121454 C 3.066827 5.657382 0.800549 C 4.332955 6.043463 0.389656 C 4.874518 5.519611 -0.772503 C 4.138733 4.615688 -1.524014 C 2.871036 4.238062 -1.115376 H 2.304069 3.530475 -1.710371 H 2.651397 6.061257 1.717563 H 4.902482 6.745597 0.988073 H 5.865836 5.816350 -1.094271 H 4.555344 4.200414 -2.434295 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.125194 0.476359 0.776625 1 H 1.0000 0 1.008 -0.338184 -1.509394 0.745816 2 C 6.0000 0 12.011 -1.380340 2.233653 -0.646733 3 C 6.0000 0 12.011 -3.544069 1.286673 -2.107621 4 O 8.0000 0 15.999 -4.059182 -0.991603 -2.111218 5 N 7.0000 0 14.007 -4.965961 2.929847 -3.442141 6 H 1.0000 0 1.008 -4.665473 4.801596 -3.480371 7 H 1.0000 0 1.008 -6.463159 2.250887 -4.395689 8 C 6.0000 0 12.011 2.126435 1.414830 2.174807 9 C 6.0000 0 12.011 2.695606 3.940231 2.214094 10 C 6.0000 0 12.011 -0.740377 4.733152 -0.565308 11 N 7.0000 0 14.007 1.233122 5.607938 0.785621 12 C 6.0000 0 12.011 1.763834 8.286201 0.934073 13 H 1.0000 0 1.008 -1.764060 6.184573 -1.576497 14 H 1.0000 0 1.008 3.292289 0.152688 3.289872 15 H 1.0000 0 1.008 4.248899 4.759896 3.247074 16 C 6.0000 0 12.011 4.386812 8.989981 0.095879 17 H 1.0000 0 1.008 1.477668 8.921906 2.881816 18 H 1.0000 0 1.008 0.363218 9.254172 -0.229515 19 C 6.0000 0 12.011 5.795463 10.690903 1.512819 20 C 6.0000 0 12.011 8.188098 11.420490 0.736343 21 C 6.0000 0 12.011 9.211504 10.430553 -1.459819 22 C 6.0000 0 12.011 7.821073 8.722386 -2.879970 23 C 6.0000 0 12.011 5.425471 8.008777 -2.107755 24 H 1.0000 0 1.008 4.354060 6.671631 -3.232133 25 H 1.0000 0 1.008 5.010414 11.454115 3.245723 26 H 1.0000 0 1.008 9.264348 12.747331 1.867187 27 H 1.0000 0 1.008 11.084823 10.991309 -2.067872 28 H 1.0000 0 1.008 8.608353 7.937632 -4.600152 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079168735119 0.00000000 0.00000000 C 1 2 0 1.437635606583 119.73646667 0.00000000 C 3 1 2 1.469616594244 119.13027865 0.46661235 O 4 3 1 1.236044449230 120.34595856 359.96658561 N 4 3 1 1.349426591733 119.34037061 179.85718556 H 6 4 3 1.003373579317 123.93694723 358.65332012 H 6 4 3 1.005693613802 118.14097257 181.44982400 C 1 2 3 1.384039507994 122.09507547 179.30510709 C 9 1 2 1.370063110103 121.75717669 180.32077783 C 3 1 2 1.366023166169 118.19041368 180.00581814 N 11 3 1 1.347580568312 122.78405398 0.04741380 C 12 11 3 1.446966648847 121.04305514 183.45394619 H 11 3 1 1.081524180523 123.21961599 179.94691495 H 9 1 2 1.083920880551 120.36000287 359.97705369 H 10 9 1 1.078226103951 124.58814683 181.01251563 C 13 12 11 1.504007264254 113.93189494 236.28962559 H 13 12 11 1.094734281701 108.98081764 114.04335834 H 13 12 11 1.091264209685 107.29560381 358.46900333 C 17 13 12 1.388538546124 119.78208622 224.38376545 C 20 17 13 1.385991401401 120.72347778 181.84936873 C 21 20 17 1.385035951758 120.03925446 359.28145926 C 22 21 20 1.386803976216 119.58878612 0.43368809 C 23 22 21 1.384428944743 120.24270167 359.95714542 H 24 23 22 1.084504746220 119.65239275 180.00189136 H 20 17 13 1.084716753723 119.48971964 1.85358470 H 21 20 17 1.084184495113 119.77806368 180.13337681 H 22 21 20 1.083650890195 120.21671289 180.25304384 H 23 22 21 1.083802811337 120.06230708 180.04679798 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039333361665 0.00000000 0.00000000 C 1 2 0 2.716737576815 119.73646667 0.00000000 C 3 1 2 2.777172884987 119.13027865 0.46661235 O 4 3 1 2.335785498398 120.34595856 359.96658561 N 4 3 1 2.550046696206 119.34037061 179.85718556 H 6 4 3 1.896101274922 123.93694723 358.65332012 H 6 4 3 1.900485504719 118.14097257 181.44982400 C 1 2 3 2.615455628636 122.09507547 179.30510709 C 9 1 2 2.589044064284 121.75717669 180.32077783 C 3 1 2 2.581409676652 118.19041368 180.00581814 N 11 3 1 2.546558217503 122.78405398 0.04741380 C 12 11 3 2.734370691239 121.04305514 183.45394619 H 11 3 1 2.043784508402 123.21961599 179.94691495 H 9 1 2 2.048313615080 120.36000287 359.97705369 H 10 9 1 2.037552046912 124.58814683 181.01251563 C 13 12 11 2.842161832869 113.93189494 236.28962559 H 13 12 11 2.068747981829 108.98081764 114.04335834 H 13 12 11 2.062190496055 107.29560381 358.46900333 C 17 13 12 2.623957578567 119.78208622 224.38376545 C 20 17 13 2.619144172617 120.72347778 181.84936873 C 21 20 17 2.617338634458 120.03925446 359.28145926 C 22 21 20 2.620679716480 119.58878612 0.43368809 C 23 22 21 2.616191557437 120.24270167 359.95714542 H 24 23 22 2.049416961293 119.65239275 180.00189136 H 20 17 13 2.049817597412 119.48971964 1.85358470 H 21 20 17 2.048811774407 119.77806368 180.13337681 H 22 21 20 2.047803407249 120.21671289 180.25304384 H 23 22 21 2.048090496601 120.06230708 180.04679798 ************************************************************ * 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 ... 7.791e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33464 ( 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 ... 33464 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 120.06 (52.66%) Average number of basis functions per batch ... 303.33 (52.85%) Average number of large shells per batch ... 85.54 (71.25%) Average number of large basis fcns per batch ... 221.07 (72.88%) Maximum spatial batch extension ... 16.88, 15.81, 19.51 au Average spatial batch extension ... 0.41, 0.36, 0.47 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12227 ( 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 ... 12227 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.89 (55.21%) Average number of basis functions per batch ... 319.30 (55.63%) Average number of large shells per batch ... 91.19 (72.43%) Average number of large basis fcns per batch ... 236.81 (74.17%) Maximum spatial batch extension ... 16.07, 13.30, 18.65 au Average spatial batch extension ... 0.59, 0.47, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15447 ( 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 ... 15447 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 123.85 (54.32%) Average number of basis functions per batch ... 313.55 (54.62%) Average number of large shells per batch ... 89.73 (72.45%) Average number of large basis fcns per batch ... 232.39 (74.12%) Maximum spatial batch extension ... 14.79, 14.49, 19.98 au Average spatial batch extension ... 0.56, 0.42, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29157 ( 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 ... 29157 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.17 (52.70%) Average number of basis functions per batch ... 304.83 (53.11%) Average number of large shells per batch ... 86.50 (71.98%) Average number of large basis fcns per batch ... 223.87 (73.44%) Maximum spatial batch extension ... 16.73, 14.97, 18.47 au Average spatial batch extension ... 0.42, 0.37, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.614 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 952 GEPOL Volume ... 1751.6852 GEPOL Surface-area ... 907.4568 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7302980888 0.000000000000 0.00034198 0.00000474 0.0012438 0.001261878 1 -686.7303186332 -0.000020544430 0.00064694 0.00000870 0.0011196 0.001140470 2 -686.7303521551 -0.000033521861 0.00104258 0.00001396 0.0008956 0.000912050 3 -686.7303905184 -0.000038363279 0.00154085 0.00002089 0.0005373 0.000546587 *** 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 -686.73041220 -0.0000216821 0.000020 0.000020 0.000069 0.000000 *** Restarting incremental Fock matrix formation *** 5 -686.73041219 0.0000000147 0.000016 0.000268 0.000141 0.000001 6 -686.73041216 0.0000000296 0.000029 0.000046 0.000117 0.000001 7 -686.73041219 -0.0000000346 0.000005 0.000103 0.000022 0.000000 8 -686.73041220 -0.0000000085 0.000003 0.000064 0.000010 0.000000 9 -686.73041222 -0.0000000172 0.000003 0.000022 0.000014 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127579 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127579 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.11 (49.17%) Average number of basis functions per batch ... 282.11 (49.15%) Average number of large shells per batch ... 78.35 (69.89%) Average number of large basis fcns per batch ... 200.32 (71.01%) Maximum spatial batch extension ... 14.04, 13.96, 16.05 au Average spatial batch extension ... 0.26, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000196486 Integrated number of electrons ... 113.000172537 Previous integrated no of electrons ... 112.998830608 Old exchange energy = -10.864844699 Eh New exchange energy = -10.864824242 Eh Exchange energy change after final integration = 0.000020457 Eh Total energy after final integration = -686.730588234 Eh Final COS-X integration done in = 13.719 sec Total Energy : -686.73058823 Eh -18686.88933 eV Last Energy change ... 1.2130e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758866 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008866 Total SCF time: 0 days 0 hours 1 min 39 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730588233575 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000177403 0.000025539 -0.000334794 2 H : 0.000061172 0.000024303 0.000130514 3 C : 0.000318487 0.000300627 0.000383833 4 C : -0.000043818 -0.000187284 -0.000374761 5 O : 0.000010711 0.000151523 0.000170057 6 N : -0.000218845 0.000143055 0.000341109 7 H : 0.000078676 0.000026647 0.000128466 8 H : 0.000047237 0.000022463 0.000000298 9 C : 0.000306430 0.000292560 0.000098463 10 C : -0.000266448 -0.000401091 0.000214911 11 C : -0.000376711 -0.000042142 -0.000135926 12 N : 0.000222431 0.000140229 0.000363788 13 C : -0.000029597 0.000051175 -0.000252927 14 H : 0.000039401 0.000045425 0.000038576 15 H : -0.000046506 0.000034957 0.000079291 16 H : 0.000109508 -0.000061195 -0.000134621 17 C : -0.000036666 -0.000223370 -0.000205123 18 H : 0.000107465 0.000063447 0.000126738 19 H : -0.000002717 0.000031828 0.000126966 20 C : 0.000027878 0.000031057 0.000083330 21 C : 0.000029003 0.000026650 0.000039600 22 C : -0.000049480 -0.000032352 -0.000061375 23 C : 0.000114193 0.000184714 0.000123563 24 C : -0.000022085 0.000047000 0.000123432 25 H : -0.000011179 0.000092935 -0.000022822 26 H : 0.000056507 0.000045892 0.000023104 27 H : 0.000051709 0.000023681 0.000012019 28 H : 0.000025911 0.000038606 0.000027584 29 H : -0.000016068 0.000037074 -0.000019349 Difference to translation invariance: : 0.0003091954 0.0009339557 0.0010939439 Norm of the cartesian gradient ... 0.0014686504 RMS gradient ... 0.0001574559 MAX gradient ... 0.0004010910 ------- TIMINGS ------- Total SCF gradient time ... 25.399 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.243 sec ( 1.0%) RI-J Coulomb gradient .... 2.128 sec ( 8.4%) COSX gradient .... 13.885 sec ( 54.7%) XC gradient .... 5.782 sec ( 22.8%) CPCM gradient .... 2.070 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.039 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730588234 Eh Current gradient norm .... 0.001468650 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 .... 0.999591785 Lowest eigenvalues of augmented Hessian: -0.000011366 0.003744088 0.007121957 0.009368859 0.014379931 Length of the computed step .... 0.028581977 The final length of the internal step .... 0.028581977 Converting the step to cartesian space: Initial RMS(Int)= 0.0023654612 Transforming coordinates: Iter 0: RMS(Cart)= 0.0077885790 RMS(Int)= 0.8998208232 Iter 1: RMS(Cart)= 0.0000247594 RMS(Int)= 0.0000145677 Iter 2: RMS(Cart)= 0.0000002293 RMS(Int)= 0.0000001240 Iter 3: RMS(Cart)= 0.0000000024 RMS(Int)= 0.0000000016 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000142150 0.0000050000 NO RMS gradient 0.0000936240 0.0001000000 YES MAX gradient 0.0004628226 0.0003000000 NO RMS step 0.0023654612 0.0020000000 NO MAX step 0.0120911665 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.09 Max(Dihed) 0.69 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(H 1,C 0) 1.0792 -0.000006 0.0000 1.0792 2. B(C 2,C 0) 1.4376 -0.000112 0.0003 1.4379 3. B(C 3,C 2) 1.4696 0.000131 -0.0003 1.4693 4. B(O 4,C 3) 1.2360 -0.000105 0.0001 1.2361 5. B(N 5,C 3) 1.3494 -0.000083 0.0001 1.3496 6. B(H 6,N 5) 1.0034 -0.000015 0.0000 1.0034 7. B(H 7,N 5) 1.0057 0.000001 -0.0000 1.0057 8. B(C 8,C 0) 1.3840 0.000083 -0.0003 1.3837 9. B(C 9,C 8) 1.3701 -0.000338 0.0005 1.3705 10. B(C 10,C 2) 1.3660 -0.000156 0.0001 1.3662 11. B(N 11,C 10) 1.3476 0.000197 -0.0004 1.3471 12. B(N 11,C 9) 1.3961 0.000134 -0.0002 1.3960 13. B(C 12,N 11) 1.4470 0.000033 0.0000 1.4470 14. B(H 13,C 10) 1.0815 -0.000003 -0.0001 1.0815 15. B(H 14,C 8) 1.0839 -0.000015 0.0000 1.0839 16. B(H 15,C 9) 1.0782 -0.000052 0.0000 1.0782 17. B(C 16,C 12) 1.5040 0.000039 0.0000 1.5040 18. B(H 17,C 12) 1.0947 0.000070 -0.0002 1.0946 19. B(H 18,C 12) 1.0913 -0.000023 -0.0000 1.0913 20. B(C 19,C 16) 1.3885 0.000101 -0.0001 1.3884 21. B(C 20,C 19) 1.3860 -0.000032 0.0001 1.3861 22. B(C 21,C 20) 1.3850 -0.000068 0.0001 1.3851 23. B(C 22,C 21) 1.3868 -0.000090 0.0001 1.3869 24. B(C 23,C 22) 1.3844 0.000130 -0.0002 1.3843 25. B(C 23,C 16) 1.3898 -0.000065 0.0001 1.3899 26. B(H 24,C 23) 1.0845 -0.000006 -0.0000 1.0845 27. B(H 25,C 19) 1.0847 -0.000007 0.0000 1.0847 28. B(H 26,C 20) 1.0842 0.000013 -0.0000 1.0842 29. B(H 27,C 21) 1.0837 0.000012 -0.0000 1.0836 30. B(H 28,C 22) 1.0838 0.000018 -0.0000 1.0838 31. A(H 1,C 0,C 2) 119.74 0.000111 -0.06 119.68 32. A(C 2,C 0,C 8) 118.16 -0.000006 0.01 118.17 33. A(H 1,C 0,C 8) 122.10 -0.000106 0.02 122.11 34. A(C 0,C 2,C 10) 118.19 0.000139 -0.03 118.16 35. A(C 0,C 2,C 3) 119.13 -0.000092 0.02 119.15 36. A(C 3,C 2,C 10) 122.68 -0.000047 0.02 122.70 37. A(C 2,C 3,O 4) 120.35 -0.000008 -0.00 120.34 38. A(O 4,C 3,N 5) 120.31 0.000154 -0.02 120.29 39. A(C 2,C 3,N 5) 119.34 -0.000147 0.03 119.37 40. A(C 3,N 5,H 7) 118.14 0.000037 -0.02 118.12 41. A(C 3,N 5,H 6) 123.94 -0.000114 0.03 123.97 42. A(H 6,N 5,H 7) 117.87 0.000082 -0.03 117.84 43. A(C 0,C 8,H 14) 120.36 0.000016 -0.02 120.34 44. A(C 9,C 8,H 14) 117.88 0.000025 0.00 117.88 45. A(C 0,C 8,C 9) 121.76 -0.000041 0.02 121.78 46. A(C 8,C 9,N 11) 119.11 0.000102 -0.01 119.10 47. A(N 11,C 9,H 15) 116.28 -0.000015 0.01 116.29 48. A(C 8,C 9,H 15) 124.59 -0.000088 -0.00 124.59 49. A(C 2,C 10,N 11) 122.78 -0.000134 0.04 122.83 50. A(N 11,C 10,H 13) 114.00 0.000053 -0.02 113.97 51. A(C 2,C 10,H 13) 123.22 0.000081 -0.03 123.19 52. A(C 10,N 11,C 12) 121.04 -0.000159 0.02 121.06 53. A(C 9,N 11,C 12) 118.83 0.000219 -0.04 118.79 54. A(C 9,N 11,C 10) 119.98 -0.000060 0.02 119.99 55. A(H 17,C 12,H 18) 107.04 0.000032 0.01 107.05 56. A(C 16,C 12,H 18) 110.13 -0.000025 -0.06 110.07 57. A(N 11,C 12,H 18) 107.30 -0.000067 -0.05 107.25 58. A(C 16,C 12,H 17) 109.22 -0.000194 0.09 109.31 59. A(N 11,C 12,H 17) 108.98 -0.000102 0.07 109.05 60. A(N 11,C 12,C 16) 113.93 0.000342 -0.06 113.87 61. A(C 12,C 16,C 19) 119.78 -0.000394 0.08 119.86 62. A(C 19,C 16,C 23) 118.88 -0.000069 0.01 118.89 63. A(C 12,C 16,C 23) 121.33 0.000463 -0.09 121.23 64. A(C 20,C 19,H 25) 119.79 -0.000067 0.01 119.80 65. A(C 16,C 19,H 25) 119.49 -0.000017 0.00 119.49 66. A(C 16,C 19,C 20) 120.72 0.000083 -0.01 120.71 67. A(C 21,C 20,H 26) 120.18 0.000000 -0.00 120.18 68. A(C 19,C 20,H 26) 119.78 0.000026 -0.00 119.78 69. A(C 19,C 20,C 21) 120.04 -0.000027 0.00 120.04 70. A(C 22,C 21,H 27) 120.19 0.000043 -0.01 120.18 71. A(C 20,C 21,H 27) 120.22 -0.000029 0.01 120.22 72. A(C 20,C 21,C 22) 119.59 -0.000014 0.01 119.59 73. A(C 23,C 22,H 28) 119.69 -0.000042 0.01 119.71 74. A(C 21,C 22,H 28) 120.06 -0.000034 0.00 120.07 75. A(C 21,C 22,C 23) 120.24 0.000076 -0.01 120.23 76. A(C 22,C 23,H 24) 119.65 -0.000003 -0.01 119.64 77. A(C 16,C 23,H 24) 119.82 0.000053 0.00 119.83 78. A(C 16,C 23,C 22) 120.52 -0.000049 0.01 120.53 79. D(C 10,C 2,C 0,C 8) 0.67 0.000036 -0.03 0.65 80. D(C 3,C 2,C 0,C 8) -178.87 0.000027 0.02 -178.85 81. D(C 3,C 2,C 0,H 1) 0.47 -0.000034 0.13 0.60 82. D(C 10,C 2,C 0,H 1) -179.99 -0.000025 0.09 -179.90 83. D(N 5,C 3,C 2,C 10) 0.34 -0.000122 0.69 1.03 84. D(O 4,C 3,C 2,C 10) -179.55 -0.000009 0.67 -178.88 85. D(N 5,C 3,C 2,C 0) 179.86 -0.000111 0.64 180.50 86. D(O 4,C 3,C 2,C 0) -0.03 0.000001 0.62 0.59 87. D(H 7,N 5,C 3,O 4) 1.34 -0.000151 0.33 1.67 88. D(H 6,N 5,C 3,O 4) 178.54 -0.000040 -0.11 178.44 89. D(H 7,N 5,C 3,C 2) -178.55 -0.000039 0.31 -178.24 90. D(H 6,N 5,C 3,C 2) -1.35 0.000073 -0.12 -1.47 91. D(C 9,C 8,C 0,C 2) -0.36 -0.000041 0.04 -0.33 92. D(C 9,C 8,C 0,H 1) -179.68 0.000020 -0.09 -179.77 93. D(H 14,C 8,C 0,H 1) -0.02 0.000004 -0.06 -0.08 94. D(H 14,C 8,C 0,C 2) 179.29 -0.000057 0.07 179.36 95. D(H 15,C 9,C 8,H 14) 1.35 0.000109 -0.35 1.00 96. D(N 11,C 9,C 8,H 14) 179.69 0.000023 -0.05 179.63 97. D(N 11,C 9,C 8,C 0) -0.65 0.000007 -0.02 -0.67 98. D(H 15,C 9,C 8,C 0) -178.99 0.000092 -0.31 -179.30 99. D(H 13,C 10,C 2,C 3) -0.53 -0.000033 0.04 -0.49 100. D(H 13,C 10,C 2,C 0) 179.95 -0.000042 0.10 180.05 101. D(N 11,C 10,C 2,C 3) 179.57 0.000013 -0.06 179.51 102. D(N 11,C 10,C 2,C 0) 0.05 0.000003 -0.00 0.05 103. D(C 9,N 11,C 10,H 13) 179.01 0.000005 -0.09 178.92 104. D(C 9,N 11,C 10,C 2) -1.08 -0.000036 0.01 -1.07 105. D(C 12,N 11,C 9,H 15) -4.59 -0.000057 0.30 -4.28 106. D(C 12,N 11,C 9,C 8) 176.94 0.000023 0.02 176.96 107. D(C 10,N 11,C 9,H 15) 179.85 -0.000047 0.28 180.13 108. D(C 12,N 11,C 10,C 2) -176.55 -0.000044 -0.01 -176.56 109. D(C 10,N 11,C 9,C 8) 1.37 0.000033 -0.00 1.37 110. D(C 12,N 11,C 10,H 13) 3.55 -0.000002 -0.12 3.43 111. D(H 18,C 12,N 11,C 10) -1.53 0.000056 -0.02 -1.55 112. D(H 18,C 12,N 11,C 9) -177.05 0.000061 -0.05 -177.09 113. D(H 17,C 12,N 11,C 10) 114.04 0.000007 0.00 114.05 114. D(H 17,C 12,N 11,C 9) -61.47 0.000012 -0.02 -61.49 115. D(C 16,C 12,N 11,C 10) -123.71 -0.000085 0.13 -123.58 116. D(C 16,C 12,N 11,C 9) 60.78 -0.000080 0.11 60.88 117. D(C 23,C 16,C 12,H 18) -74.94 -0.000032 -0.05 -74.99 118. D(C 23,C 16,C 12,H 17) 167.78 0.000058 -0.09 167.69 119. D(C 23,C 16,C 12,N 11) 45.67 0.000098 -0.21 45.46 120. D(C 19,C 16,C 12,H 18) 103.78 -0.000053 -0.04 103.74 121. D(C 19,C 16,C 12,H 17) -13.50 0.000038 -0.08 -13.58 122. D(C 19,C 16,C 12,N 11) -135.62 0.000077 -0.19 -135.81 123. D(H 25,C 19,C 16,C 23) -179.40 -0.000021 0.06 -179.33 124. D(H 25,C 19,C 16,C 12) 1.85 -0.000008 0.07 1.92 125. D(C 20,C 19,C 16,C 23) 0.60 -0.000015 0.04 0.64 126. D(C 20,C 19,C 16,C 12) -178.15 -0.000002 0.05 -178.10 127. D(H 26,C 20,C 19,H 25) 0.13 0.000008 -0.04 0.09 128. D(H 26,C 20,C 19,C 16) -179.87 0.000002 -0.02 -179.88 129. D(C 21,C 20,C 19,H 25) 179.28 0.000013 -0.03 179.25 130. D(C 21,C 20,C 19,C 16) -0.72 0.000007 -0.01 -0.73 131. D(H 27,C 21,C 20,H 26) -0.60 0.000006 -0.01 -0.61 132. D(H 27,C 21,C 20,C 19) -179.75 0.000001 -0.01 -179.76 133. D(C 22,C 21,C 20,H 26) 179.58 0.000012 -0.02 179.56 134. D(C 22,C 21,C 20,C 19) 0.43 0.000006 -0.03 0.40 135. D(H 28,C 22,C 21,H 27) 0.23 -0.000012 0.03 0.26 136. D(H 28,C 22,C 21,C 20) -179.95 -0.000018 0.05 -179.90 137. D(C 23,C 22,C 21,H 27) -179.86 -0.000006 0.02 -179.84 138. D(C 23,C 22,C 21,C 20) -0.04 -0.000012 0.04 -0.01 139. D(H 24,C 23,C 16,C 12) -1.55 0.000020 -0.10 -1.64 140. D(C 22,C 23,C 16,C 19) -0.20 0.000010 -0.04 -0.24 141. D(C 22,C 23,C 16,C 12) 178.53 -0.000015 -0.02 178.50 142. D(H 24,C 23,C 22,H 28) -0.09 -0.000024 0.05 -0.04 143. D(H 24,C 23,C 22,C 21) -180.00 -0.000030 0.06 -179.94 144. D(C 16,C 23,C 22,H 28) 179.84 0.000010 -0.01 179.82 145. D(C 16,C 23,C 22,C 21) -0.07 0.000004 -0.00 -0.07 146. D(H 24,C 23,C 16,C 19) 179.72 0.000044 -0.11 179.61 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.067976 0.252223 0.409575 H -0.176088 -0.798819 0.389751 C -0.729417 1.182970 -0.342369 C -1.874351 0.682946 -1.115658 O -2.153636 -0.521216 -1.109954 N -2.619752 1.551177 -1.831109 H -2.456831 2.540897 -1.857209 H -3.414903 1.192794 -2.331745 C 1.126546 0.748051 1.150049 C 1.426994 2.085018 1.173621 C -0.391080 2.505782 -0.296352 N 0.652417 2.968068 0.419328 C 0.932889 4.385314 0.500579 H -0.934015 3.274723 -0.828786 H 1.744304 0.079141 1.738137 H 2.245821 2.518877 1.724900 C 2.320230 4.757743 0.054875 H 0.781451 4.720947 1.531358 H 0.191613 4.897615 -0.114975 C 3.067659 5.658772 0.801277 C 4.332680 6.044132 0.386088 C 4.870949 5.518316 -0.776788 C 4.133306 4.612600 -1.524517 C 2.866868 4.235980 -1.111660 H 2.298831 3.526308 -1.703079 H 2.654936 6.063682 1.719085 H 4.903895 6.747292 0.981628 H 5.861237 5.814586 -1.102050 H 4.547680 4.195225 -2.434820 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.128456 0.476632 0.773984 1 H 1.0000 0 1.008 -0.332757 -1.509550 0.736523 2 C 6.0000 0 12.011 -1.378398 2.235489 -0.646983 3 C 6.0000 0 12.011 -3.542011 1.290581 -2.108288 4 O 8.0000 0 15.999 -4.069782 -0.984956 -2.097510 5 N 7.0000 0 14.007 -4.950613 2.931300 -3.460295 6 H 1.0000 0 1.008 -4.642738 4.801600 -3.509616 7 H 1.0000 0 1.008 -6.453231 2.254054 -4.406359 8 C 6.0000 0 12.011 2.128864 1.413611 2.173277 9 C 6.0000 0 12.011 2.696629 3.940112 2.217822 10 C 6.0000 0 12.011 -0.739033 4.735241 -0.560024 11 N 7.0000 0 14.007 1.232890 5.608836 0.792415 12 C 6.0000 0 12.011 1.762905 8.287042 0.945958 13 H 1.0000 0 1.008 -1.765033 6.188329 -1.566179 14 H 1.0000 0 1.008 3.296257 0.149555 3.284603 15 H 1.0000 0 1.008 4.243986 4.759987 3.259588 16 C 6.0000 0 12.011 4.384599 8.990831 0.103698 17 H 1.0000 0 1.008 1.476728 8.921297 2.893847 18 H 1.0000 0 1.008 0.362096 9.255151 -0.217271 19 C 6.0000 0 12.011 5.797035 10.693530 1.514194 20 C 6.0000 0 12.011 8.187579 11.421754 0.729600 21 C 6.0000 0 12.011 9.204761 10.428105 -1.467916 22 C 6.0000 0 12.011 7.810816 8.716551 -2.880919 23 C 6.0000 0 12.011 5.417595 8.004842 -2.100733 24 H 1.0000 0 1.008 4.344160 6.663756 -3.218352 25 H 1.0000 0 1.008 5.017103 11.458698 3.248601 26 H 1.0000 0 1.008 9.267018 12.750534 1.855008 27 H 1.0000 0 1.008 11.076132 10.987974 -2.082572 28 H 1.0000 0 1.008 8.593869 7.927827 -4.601144 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079189337162 0.00000000 0.00000000 C 1 2 0 1.437895480174 119.69574751 0.00000000 C 3 1 2 1.469311271109 119.14806625 0.60893770 O 4 3 1 1.236138861005 120.34025478 0.58741730 N 4 3 1 1.349561762033 119.37092643 180.49648266 H 6 4 3 1.003379223993 123.96539977 358.52968277 H 6 4 3 1.005653707442 118.12262767 181.75973095 C 1 2 3 1.383733660451 122.12855094 179.42668422 C 9 1 2 1.370512683568 121.76707221 180.23567812 C 3 1 2 1.366170164647 118.15137529 180.09754206 N 11 3 1 1.347142144101 122.81967569 0.05023590 C 12 11 3 1.447015112343 121.06907283 183.43947169 H 11 3 1 1.081450737097 123.19877457 180.05242831 H 9 1 2 1.083933843894 120.34475684 359.92340629 H 10 9 1 1.078247880466 124.59680538 180.69169748 C 13 12 11 1.504017759081 113.87105914 236.42215174 H 13 12 11 1.094571755251 109.04964702 114.04667601 H 13 12 11 1.091260321990 107.24522093 358.44902751 C 17 13 12 1.388387935939 119.86552064 224.18760813 C 20 17 13 1.386060584020 120.71218799 181.89007971 C 21 20 17 1.385097793055 120.04110697 359.26874463 C 22 21 20 1.386916519255 119.59435541 0.40333334 C 23 22 21 1.384254149830 120.22988553 0.00000000 H 24 23 22 1.084470655263 119.64357046 180.06249312 H 20 17 13 1.084740923092 119.49120789 1.91564426 H 21 20 17 1.084152995688 119.77813598 180.11503517 H 22 21 20 1.083623511376 120.22216087 180.24016947 H 23 22 21 1.083771306312 120.06485516 180.09701235 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039372293883 0.00000000 0.00000000 C 1 2 0 2.717228666731 119.69574751 0.00000000 C 3 1 2 2.776595907880 119.14806625 0.60893770 O 4 3 1 2.335963910797 120.34025478 0.58741730 N 4 3 1 2.550302131054 119.37092643 180.49648266 H 6 4 3 1.896111941814 123.96539977 358.52968277 H 6 4 3 1.900410092629 118.12262767 181.75973095 C 1 2 3 2.614877660541 122.12855094 179.42668422 C 9 1 2 2.589893635009 121.76707221 180.23567812 C 3 1 2 2.581687463516 118.15137529 180.09754206 N 11 3 1 2.545729715815 122.81967569 0.05023590 C 12 11 3 2.734462273973 121.06907283 183.43947169 H 11 3 1 2.043645720440 123.19877457 180.05242831 H 9 1 2 2.048338112249 120.34475684 359.92340629 H 10 9 1 2.037593198562 124.59680538 180.69169748 C 13 12 11 2.842181665216 113.87105914 236.42215174 H 13 12 11 2.068440851349 109.04964702 114.04667601 H 13 12 11 2.062183149376 107.24522093 358.44902751 C 17 13 12 2.623672966564 119.86552064 224.18760813 C 20 17 13 2.619274908821 120.71218799 181.89007971 C 21 20 17 2.617455497573 120.04110697 359.26874463 C 22 21 20 2.620892392002 119.59435541 0.40333334 C 23 22 21 2.615861242922 120.22988553 0.00000000 H 24 23 22 2.049352538721 119.64357046 180.06249312 H 20 17 13 2.049863270900 119.49120789 1.91564426 H 21 20 17 2.048752249121 119.77813598 180.11503517 H 22 21 20 2.047751668778 120.22216087 180.24016947 H 23 22 21 2.048030960732 120.06485516 180.09701235 ************************************************************ * 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 ... 7.794e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33463 ( 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 ... 33463 Total number of batches ... 539 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 120.25 (52.74%) Average number of basis functions per batch ... 303.96 (52.95%) Average number of large shells per batch ... 85.75 (71.31%) Average number of large basis fcns per batch ... 221.61 (72.91%) Maximum spatial batch extension ... 16.88, 15.80, 19.52 au Average spatial batch extension ... 0.40, 0.36, 0.44 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12229 ( 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 ... 12229 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.89 (55.21%) Average number of basis functions per batch ... 319.37 (55.64%) Average number of large shells per batch ... 91.19 (72.43%) Average number of large basis fcns per batch ... 236.81 (74.15%) Maximum spatial batch extension ... 16.07, 13.25, 18.65 au Average spatial batch extension ... 0.59, 0.46, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15444 ( 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 ... 15444 Total number of batches ... 252 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 123.82 (54.31%) Average number of basis functions per batch ... 313.64 (54.64%) Average number of large shells per batch ... 89.64 (72.39%) Average number of large basis fcns per batch ... 232.06 (73.99%) Maximum spatial batch extension ... 14.80, 14.49, 18.53 au Average spatial batch extension ... 0.56, 0.42, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29154 ( 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 ... 29154 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.08 (52.67%) Average number of basis functions per batch ... 304.18 (52.99%) Average number of large shells per batch ... 86.45 (71.99%) Average number of large basis fcns per batch ... 223.82 (73.58%) Maximum spatial batch extension ... 16.73, 14.96, 18.48 au Average spatial batch extension ... 0.43, 0.36, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.608 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 944 GEPOL Volume ... 1750.6604 GEPOL Surface-area ... 906.8775 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7302989829 0.000000000000 0.00050600 0.00000490 0.0015250 0.001332734 1 -686.7303216225 -0.000022639608 0.00096544 0.00000906 0.0013727 0.001204202 2 -686.7303585123 -0.000036889776 0.00148971 0.00001452 0.0010981 0.000963595 3 -686.7304007820 -0.000042269756 0.00226490 0.00002182 0.0006588 0.000577347 *** 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 -686.73042467 -0.0000238859 0.000029 0.000029 0.000068 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73042466 0.0000000113 0.000020 0.000338 0.000143 0.000001 6 -686.73042463 0.0000000233 0.000033 0.000099 0.000125 0.000001 7 -686.73042466 -0.0000000248 0.000007 0.000126 0.000027 0.000000 8 -686.73042467 -0.0000000104 0.000004 0.000063 0.000011 0.000000 9 -686.73042469 -0.0000000241 0.000003 0.000028 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127585 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127585 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.25 (49.23%) Average number of basis functions per batch ... 282.72 (49.25%) Average number of large shells per batch ... 78.40 (69.84%) Average number of large basis fcns per batch ... 200.39 (70.88%) Maximum spatial batch extension ... 14.04, 13.95, 16.05 au Average spatial batch extension ... 0.26, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000185218 Integrated number of electrons ... 113.000159676 Previous integrated no of electrons ... 112.998756585 Old exchange energy = -10.864854682 Eh New exchange energy = -10.864833985 Eh Exchange energy change after final integration = 0.000020698 Eh Total energy after final integration = -686.730589226 Eh Final COS-X integration done in = 13.842 sec Total Energy : -686.73058923 Eh -18686.88936 eV Last Energy change ... -1.2538e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5543e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758861 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008861 Total SCF time: 0 days 0 hours 1 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730589225502 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000043653 0.000008096 -0.000117011 2 H : 0.000049092 -0.000005719 0.000104371 3 C : 0.000087800 0.000207582 0.000316989 4 C : 0.000129240 -0.000168196 -0.000443098 5 O : -0.000083649 0.000185473 0.000217167 6 N : -0.000270763 0.000114012 0.000312970 7 H : 0.000003726 0.000030670 0.000140919 8 H : 0.000074537 0.000048544 0.000000678 9 C : 0.000145681 0.000112108 0.000031414 10 C : -0.000177518 -0.000043671 0.000090468 11 C : -0.000115994 -0.000003906 0.000035576 12 N : 0.000083086 0.000076717 0.000024046 13 C : 0.000018959 0.000037564 0.000098887 14 H : 0.000081700 0.000013064 0.000072663 15 H : -0.000018716 0.000001566 0.000025339 16 H : 0.000061965 -0.000040751 -0.000028732 17 C : -0.000017135 -0.000055711 -0.000062446 18 H : 0.000052232 0.000106713 0.000029628 19 H : 0.000032976 -0.000045495 0.000063257 20 C : 0.000053068 0.000004966 0.000030849 21 C : 0.000038785 0.000059635 0.000114429 22 C : 0.000006186 -0.000003714 -0.000081422 23 C : 0.000008696 0.000067215 0.000052094 24 C : -0.000033969 0.000069342 0.000048807 25 H : 0.000026208 0.000054543 0.000004062 26 H : 0.000056967 0.000018567 0.000048356 27 H : 0.000039229 0.000015790 -0.000001798 28 H : 0.000003632 0.000026953 0.000009481 29 H : -0.000020680 0.000035221 -0.000000111 Difference to translation invariance: : 0.0002716874 0.0009271779 0.0011378312 Norm of the cartesian gradient ... 0.0009727587 RMS gradient ... 0.0001042907 MAX gradient ... 0.0004430980 ------- TIMINGS ------- Total SCF gradient time ... 25.423 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 1.0%) RI-J Coulomb gradient .... 2.132 sec ( 8.4%) COSX gradient .... 13.952 sec ( 54.9%) XC gradient .... 5.807 sec ( 22.8%) CPCM gradient .... 2.051 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.020 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730589226 Eh Current gradient norm .... 0.000972759 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 .... 0.997728048 Lowest eigenvalues of augmented Hessian: -0.000015945 0.002634018 0.005123594 0.008109871 0.014385626 Length of the computed step .... 0.067523593 The final length of the internal step .... 0.067523593 Converting the step to cartesian space: Initial RMS(Int)= 0.0055882923 Transforming coordinates: Iter 0: RMS(Cart)= 0.0199246611 RMS(Int)= 0.5196723108 Iter 1: RMS(Cart)= 0.0001634229 RMS(Int)= 0.0000923990 Iter 2: RMS(Cart)= 0.0000039455 RMS(Int)= 0.0000021767 Iter 3: RMS(Cart)= 0.0000001104 RMS(Int)= 0.0000000728 Iter 4: RMS(Cart)= 0.0000000032 RMS(Int)= 0.0000000024 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000009919 0.0000050000 YES RMS gradient 0.0000499978 0.0001000000 YES MAX gradient 0.0001956692 0.0003000000 YES RMS step 0.0055882923 0.0020000000 NO MAX step 0.0318632803 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.12 Max(Dihed) 1.83 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(H 1,C 0) 1.0792 0.000026 -0.0001 1.0791 2. B(C 2,C 0) 1.4379 -0.000006 0.0004 1.4383 3. B(C 3,C 2) 1.4693 0.000148 -0.0008 1.4685 4. B(O 4,C 3) 1.2361 -0.000116 0.0002 1.2364 5. B(N 5,C 3) 1.3496 -0.000021 0.0003 1.3498 6. B(H 6,N 5) 1.0034 -0.000024 0.0000 1.0034 7. B(H 7,N 5) 1.0057 -0.000031 -0.0000 1.0056 8. B(C 8,C 0) 1.3837 0.000006 -0.0005 1.3832 9. B(C 9,C 8) 1.3705 -0.000083 0.0007 1.3712 10. B(C 10,C 2) 1.3662 -0.000054 0.0002 1.3664 11. B(N 11,C 10) 1.3471 0.000013 -0.0006 1.3466 12. B(N 11,C 9) 1.3960 -0.000003 -0.0002 1.3958 13. B(C 12,N 11) 1.4470 0.000038 0.0000 1.4471 14. B(H 13,C 10) 1.0815 -0.000064 -0.0000 1.0814 15. B(H 14,C 8) 1.0839 -0.000008 0.0000 1.0839 16. B(H 15,C 9) 1.0782 -0.000026 0.0000 1.0783 17. B(C 16,C 12) 1.5040 0.000033 0.0000 1.5041 18. B(H 17,C 12) 1.0946 -0.000001 -0.0002 1.0944 19. B(H 18,C 12) 1.0913 -0.000047 0.0001 1.0913 20. B(C 19,C 16) 1.3884 0.000066 -0.0003 1.3881 21. B(C 20,C 19) 1.3861 -0.000003 0.0001 1.3862 22. B(C 21,C 20) 1.3851 0.000027 -0.0000 1.3851 23. B(C 22,C 21) 1.3869 -0.000026 0.0002 1.3871 24. B(C 23,C 22) 1.3843 0.000021 -0.0002 1.3840 25. B(C 23,C 16) 1.3899 -0.000022 0.0002 1.3901 26. B(H 24,C 23) 1.0845 -0.000016 -0.0000 1.0845 27. B(H 25,C 19) 1.0847 0.000004 0.0000 1.0848 28. B(H 26,C 20) 1.0842 -0.000005 -0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000005 -0.0000 1.0836 30. B(H 28,C 22) 1.0838 0.000001 -0.0000 1.0837 31. A(H 1,C 0,C 2) 119.70 0.000110 -0.09 119.61 32. A(C 2,C 0,C 8) 118.17 -0.000043 0.03 118.21 33. A(H 1,C 0,C 8) 122.13 -0.000067 0.07 122.20 34. A(C 0,C 2,C 10) 118.15 0.000033 -0.06 118.09 35. A(C 0,C 2,C 3) 119.15 -0.000001 0.01 119.16 36. A(C 3,C 2,C 10) 122.70 -0.000032 0.05 122.75 37. A(C 2,C 3,O 4) 120.34 -0.000005 -0.02 120.32 38. A(O 4,C 3,N 5) 120.29 0.000041 -0.04 120.25 39. A(C 2,C 3,N 5) 119.37 -0.000037 0.05 119.42 40. A(C 3,N 5,H 7) 118.12 0.000029 -0.05 118.08 41. A(C 3,N 5,H 6) 123.97 -0.000062 0.06 124.02 42. A(H 6,N 5,H 7) 117.84 0.000037 -0.05 117.79 43. A(C 0,C 8,H 14) 120.34 -0.000034 -0.02 120.33 44. A(C 9,C 8,H 14) 117.89 0.000031 0.01 117.90 45. A(C 0,C 8,C 9) 121.77 0.000003 0.01 121.78 46. A(C 8,C 9,N 11) 119.09 0.000056 -0.04 119.04 47. A(N 11,C 9,H 15) 116.30 0.000013 0.04 116.34 48. A(C 8,C 9,H 15) 124.60 -0.000070 0.01 124.61 49. A(C 2,C 10,N 11) 122.82 0.000013 0.05 122.87 50. A(N 11,C 10,H 13) 113.98 -0.000037 -0.01 113.97 51. A(C 2,C 10,H 13) 123.20 0.000024 -0.03 123.17 52. A(C 10,N 11,C 12) 121.07 -0.000055 0.04 121.11 53. A(C 9,N 11,C 12) 118.79 0.000117 -0.05 118.74 54. A(C 9,N 11,C 10) 119.99 -0.000063 0.03 120.02 55. A(H 17,C 12,H 18) 107.05 0.000018 0.02 107.08 56. A(C 16,C 12,H 18) 110.07 -0.000021 -0.04 110.03 57. A(N 11,C 12,H 18) 107.25 -0.000103 -0.03 107.21 58. A(C 16,C 12,H 17) 109.32 -0.000103 0.11 109.42 59. A(N 11,C 12,H 17) 109.05 0.000014 0.05 109.10 60. A(N 11,C 12,C 16) 113.87 0.000186 -0.10 113.77 61. A(C 12,C 16,C 19) 119.87 -0.000130 0.11 119.98 62. A(C 19,C 16,C 23) 118.89 -0.000037 0.01 118.90 63. A(C 12,C 16,C 23) 121.23 0.000166 -0.12 121.11 64. A(C 20,C 19,H 25) 119.80 -0.000038 0.01 119.81 65. A(C 16,C 19,H 25) 119.49 -0.000011 0.00 119.49 66. A(C 16,C 19,C 20) 120.71 0.000049 -0.02 120.70 67. A(C 21,C 20,H 26) 120.18 0.000008 -0.01 120.17 68. A(C 19,C 20,H 26) 119.78 0.000031 0.00 119.78 69. A(C 19,C 20,C 21) 120.04 -0.000039 0.01 120.05 70. A(C 22,C 21,H 27) 120.18 0.000017 -0.02 120.17 71. A(C 20,C 21,H 27) 120.22 -0.000012 0.01 120.23 72. A(C 20,C 21,C 22) 119.59 -0.000005 0.01 119.60 73. A(C 23,C 22,H 28) 119.71 -0.000024 0.02 119.72 74. A(C 21,C 22,H 28) 120.06 -0.000018 0.00 120.07 75. A(C 21,C 22,C 23) 120.23 0.000042 -0.02 120.21 76. A(C 22,C 23,H 24) 119.64 -0.000037 -0.02 119.63 77. A(C 16,C 23,H 24) 119.83 0.000049 0.01 119.83 78. A(C 16,C 23,C 22) 120.53 -0.000011 0.01 120.54 79. D(C 10,C 2,C 0,C 8) 0.65 0.000033 -0.18 0.47 80. D(C 3,C 2,C 0,C 8) -178.84 0.000012 0.02 -178.82 81. D(C 3,C 2,C 0,H 1) 0.61 -0.000023 0.35 0.96 82. D(C 10,C 2,C 0,H 1) -179.90 -0.000002 0.16 -179.75 83. D(N 5,C 3,C 2,C 10) 1.03 -0.000149 1.83 2.86 84. D(O 4,C 3,C 2,C 10) -178.88 0.000022 1.56 -177.31 85. D(N 5,C 3,C 2,C 0) -179.50 -0.000127 1.62 -177.89 86. D(O 4,C 3,C 2,C 0) 0.59 0.000045 1.35 1.94 87. D(H 7,N 5,C 3,O 4) 1.67 -0.000196 1.05 2.72 88. D(H 6,N 5,C 3,O 4) 178.44 -0.000108 -0.02 178.42 89. D(H 7,N 5,C 3,C 2) -178.24 -0.000025 0.79 -177.45 90. D(H 6,N 5,C 3,C 2) -1.47 0.000063 -0.28 -1.75 91. D(C 9,C 8,C 0,C 2) -0.33 -0.000017 0.11 -0.22 92. D(C 9,C 8,C 0,H 1) -179.76 0.000018 -0.26 -180.03 93. D(H 14,C 8,C 0,H 1) -0.08 0.000004 -0.18 -0.26 94. D(H 14,C 8,C 0,C 2) 179.36 -0.000031 0.19 179.55 95. D(H 15,C 9,C 8,H 14) 1.00 0.000044 -0.58 0.41 96. D(N 11,C 9,C 8,H 14) 179.64 -0.000005 -0.04 179.60 97. D(N 11,C 9,C 8,C 0) -0.67 -0.000019 0.04 -0.63 98. D(H 15,C 9,C 8,C 0) -179.31 0.000030 -0.51 -179.81 99. D(H 13,C 10,C 2,C 3) -0.48 -0.000022 0.11 -0.37 100. D(H 13,C 10,C 2,C 0) -179.95 -0.000044 0.31 -179.63 101. D(N 11,C 10,C 2,C 3) 179.52 0.000008 -0.12 179.40 102. D(N 11,C 10,C 2,C 0) 0.05 -0.000014 0.09 0.14 103. D(C 9,N 11,C 10,H 13) 178.93 0.000006 -0.14 178.78 104. D(C 9,N 11,C 10,C 2) -1.07 -0.000021 0.06 -1.01 105. D(C 12,N 11,C 9,H 15) -4.29 -0.000026 0.67 -3.62 106. D(C 12,N 11,C 9,C 8) 176.96 0.000021 0.16 177.12 107. D(C 10,N 11,C 9,H 15) -179.88 -0.000008 0.38 -179.50 108. D(C 12,N 11,C 10,C 2) -176.56 -0.000011 -0.23 -176.79 109. D(C 10,N 11,C 9,C 8) 1.37 0.000038 -0.13 1.24 110. D(C 12,N 11,C 10,H 13) 3.44 0.000016 -0.43 3.01 111. D(H 18,C 12,N 11,C 10) -1.55 -0.000000 0.40 -1.15 112. D(H 18,C 12,N 11,C 9) -177.09 0.000018 0.10 -176.99 113. D(H 17,C 12,N 11,C 10) 114.05 -0.000026 0.43 114.48 114. D(H 17,C 12,N 11,C 9) -61.50 -0.000008 0.14 -61.36 115. D(C 16,C 12,N 11,C 10) -123.58 -0.000020 0.53 -123.05 116. D(C 16,C 12,N 11,C 9) 60.88 -0.000002 0.24 61.12 117. D(C 23,C 16,C 12,H 18) -74.99 0.000026 -0.10 -75.09 118. D(C 23,C 16,C 12,H 17) 167.69 0.000077 -0.16 167.53 119. D(C 23,C 16,C 12,N 11) 45.46 0.000006 -0.23 45.23 120. D(C 19,C 16,C 12,H 18) 103.73 0.000012 -0.05 103.68 121. D(C 19,C 16,C 12,H 17) -13.58 0.000063 -0.12 -13.70 122. D(C 19,C 16,C 12,N 11) -135.81 -0.000008 -0.19 -136.00 123. D(H 25,C 19,C 16,C 23) -179.33 -0.000000 0.06 -179.27 124. D(H 25,C 19,C 16,C 12) 1.92 0.000010 0.01 1.93 125. D(C 20,C 19,C 16,C 23) 0.64 0.000002 0.03 0.68 126. D(C 20,C 19,C 16,C 12) -178.11 0.000012 -0.01 -178.12 127. D(H 26,C 20,C 19,H 25) 0.09 -0.000004 -0.03 0.06 128. D(H 26,C 20,C 19,C 16) -179.88 -0.000006 -0.00 -179.89 129. D(C 21,C 20,C 19,H 25) 179.24 0.000005 -0.04 179.21 130. D(C 21,C 20,C 19,C 16) -0.73 0.000003 -0.01 -0.74 131. D(H 27,C 21,C 20,H 26) -0.61 0.000007 -0.02 -0.63 132. D(H 27,C 21,C 20,C 19) -179.76 -0.000002 -0.01 -179.77 133. D(C 22,C 21,C 20,H 26) 179.55 0.000003 -0.02 179.53 134. D(C 22,C 21,C 20,C 19) 0.40 -0.000006 -0.01 0.39 135. D(H 28,C 22,C 21,H 27) 0.26 -0.000003 0.04 0.30 136. D(H 28,C 22,C 21,C 20) -179.90 0.000001 0.04 -179.87 137. D(C 23,C 22,C 21,H 27) -179.84 0.000001 0.02 -179.82 138. D(C 23,C 22,C 21,C 20) -0.00 0.000005 0.02 0.01 139. D(H 24,C 23,C 16,C 12) -1.64 -0.000007 -0.03 -1.68 140. D(C 22,C 23,C 16,C 19) -0.24 -0.000003 -0.03 -0.27 141. D(C 22,C 23,C 16,C 12) 178.50 -0.000018 0.02 178.51 142. D(H 24,C 23,C 22,H 28) -0.04 -0.000006 0.04 0.00 143. D(H 24,C 23,C 22,C 21) -179.94 -0.000010 0.06 -179.87 144. D(C 16,C 23,C 22,H 28) 179.82 0.000004 -0.02 179.81 145. D(C 16,C 23,C 22,C 21) -0.08 -0.000000 0.00 -0.07 146. D(H 24,C 23,C 16,C 19) 179.62 0.000007 -0.08 179.54 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.070840 0.253665 0.409293 H -0.170180 -0.797838 0.381158 C -0.726762 1.185780 -0.341461 C -1.870180 0.687199 -1.116450 O -2.163724 -0.513608 -1.093693 N -2.596421 1.550891 -1.857132 H -2.422909 2.538320 -1.898859 H -3.398163 1.194718 -2.348739 C 1.127987 0.747776 1.152008 C 1.426796 2.085721 1.181419 C -0.390647 2.509090 -0.288066 N 0.650293 2.970126 0.431004 C 0.931257 4.387098 0.515901 H -0.936457 3.279856 -0.814881 H 1.747019 0.076881 1.736508 H 2.240025 2.519455 1.741058 C 2.316367 4.758763 0.062554 H 0.784665 4.719986 1.548081 H 0.187425 4.901068 -0.095256 C 3.070406 5.658743 0.803031 C 4.333271 6.041354 0.378524 C 4.862430 5.513537 -0.787585 C 4.118083 4.608216 -1.529412 C 2.854065 4.234558 -1.107251 H 2.281191 3.524516 -1.693502 H 2.664980 6.064714 1.723637 H 4.910067 6.743855 0.969410 H 5.850840 5.807794 -1.120255 H 4.525650 4.188906 -2.441862 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.133868 0.479358 0.773451 1 H 1.0000 0 1.008 -0.321594 -1.507695 0.720284 2 C 6.0000 0 12.011 -1.373382 2.240800 -0.645267 3 C 6.0000 0 12.011 -3.534128 1.298617 -2.109786 4 O 8.0000 0 15.999 -4.088846 -0.970579 -2.066781 5 N 7.0000 0 14.007 -4.906525 2.930759 -3.509471 6 H 1.0000 0 1.008 -4.578634 4.796729 -3.588324 7 H 1.0000 0 1.008 -6.421598 2.257690 -4.438473 8 C 6.0000 0 12.011 2.131586 1.413091 2.176979 9 C 6.0000 0 12.011 2.696254 3.941441 2.232559 10 C 6.0000 0 12.011 -0.738216 4.741493 -0.544366 11 N 7.0000 0 14.007 1.228875 5.612725 0.814480 12 C 6.0000 0 12.011 1.759821 8.290414 0.974912 13 H 1.0000 0 1.008 -1.769648 6.198030 -1.539902 14 H 1.0000 0 1.008 3.301387 0.145283 3.281525 15 H 1.0000 0 1.008 4.233034 4.761079 3.290123 16 C 6.0000 0 12.011 4.377299 8.992759 0.118209 17 H 1.0000 0 1.008 1.482802 8.919480 2.925449 18 H 1.0000 0 1.008 0.354183 9.261677 -0.180007 19 C 6.0000 0 12.011 5.802226 10.693475 1.517508 20 C 6.0000 0 12.011 8.188695 11.416505 0.715306 21 C 6.0000 0 12.011 9.188660 10.419076 -1.488321 22 C 6.0000 0 12.011 7.782048 8.708266 -2.890170 23 C 6.0000 0 12.011 5.393401 8.002155 -2.092401 24 H 1.0000 0 1.008 4.310826 6.660370 -3.200255 25 H 1.0000 0 1.008 5.036083 11.460648 3.257202 26 H 1.0000 0 1.008 9.278683 12.744040 1.831919 27 H 1.0000 0 1.008 11.056485 10.975140 -2.116976 28 H 1.0000 0 1.008 8.552239 7.915885 -4.614451 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079139077246 0.00000000 0.00000000 C 1 2 0 1.438276515664 119.60484534 0.00000000 C 3 1 2 1.468535619501 119.15790106 0.97727288 O 4 3 1 1.236375048423 120.32400142 1.94140648 N 4 3 1 1.349814968814 119.42327775 182.11312497 H 6 4 3 1.003425512961 124.01717137 358.24523224 H 6 4 3 1.005647533585 118.07076714 182.54553404 C 1 2 3 1.383231818204 122.19205072 179.78887235 C 9 1 2 1.371221883586 121.77640809 179.98814563 C 3 1 2 1.366371804357 118.08883901 180.26843987 N 11 3 1 1.346541033053 122.86256247 0.14645890 C 12 11 3 1.447051727248 121.11089294 183.20552185 H 11 3 1 1.081445057198 123.16608852 180.36491926 H 9 1 2 1.083947081119 120.32500335 359.75087995 H 10 9 1 1.078268135913 124.60893361 180.18400707 C 13 12 11 1.504056810146 113.77186800 236.95304485 H 13 12 11 1.094394032600 109.09759167 114.47618054 H 13 12 11 1.091312983847 107.21622402 358.84402178 C 17 13 12 1.388108270585 119.97866958 224.00119581 C 20 17 13 1.386154908505 120.69659295 181.87741322 C 21 20 17 1.385066882466 120.04723730 359.25797481 C 22 21 20 1.387071041143 119.60213752 0.39165197 C 23 22 21 1.384045216242 120.21022387 0.00000000 H 24 23 22 1.084451182799 119.62508776 180.12288568 H 20 17 13 1.084757144808 119.49454072 1.92816673 H 21 20 17 1.084135155498 119.77908819 180.11366513 H 22 21 20 1.083610105661 120.22974290 180.22568166 H 23 22 21 1.083742176724 120.06625541 180.13320077 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039277316407 0.00000000 0.00000000 C 1 2 0 2.717948719455 119.60484534 0.00000000 C 3 1 2 2.775130138766 119.15790106 0.97727288 O 4 3 1 2.336410240332 120.32400142 1.94140648 N 4 3 1 2.550780622526 119.42327775 182.11312497 H 6 4 3 1.896199415285 124.01717137 358.24523224 H 6 4 3 1.900398425728 118.07076714 182.54553404 C 1 2 3 2.613929316132 122.19205072 179.78887235 C 9 1 2 2.591233828817 121.77640809 179.98814563 C 3 1 2 2.582068507347 118.08883901 180.26843987 N 11 3 1 2.544593780558 122.86256247 0.14645890 C 12 11 3 2.734531466116 121.11089294 183.20552185 H 11 3 1 2.043634986988 123.16608852 180.36491926 H 9 1 2 2.048363126979 120.32500335 359.75087995 H 10 9 1 2.037631475809 124.60893361 180.18400707 C 13 12 11 2.842255461035 113.77186800 236.95304485 H 13 12 11 2.068105004212 109.09759167 114.47618054 H 13 12 11 2.062282665863 107.21622402 358.84402178 C 17 13 12 2.623144475636 119.97866958 224.00119581 C 20 17 13 2.619453156265 120.69659295 181.87741322 C 21 20 17 2.617397085025 120.04723730 359.25797481 C 22 21 20 2.621184396053 119.60213752 0.39165197 C 23 22 21 2.615466415662 120.21022387 0.00000000 H 24 23 22 2.049315741097 119.62508776 180.12288568 H 20 17 13 2.049893925502 119.49454072 1.92816673 H 21 20 17 2.048718536047 119.77908819 180.11366513 H 22 21 20 2.047726335648 120.22974290 180.22568166 H 23 22 21 2.047975913788 120.06625541 180.13320077 ************************************************************ * 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 ... 7.799e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.112 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33454 ( 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 ... 33454 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 120.25 (52.74%) Average number of basis functions per batch ... 304.22 (53.00%) Average number of large shells per batch ... 85.80 (71.35%) Average number of large basis fcns per batch ... 221.54 (72.82%) Maximum spatial batch extension ... 16.87, 15.79, 19.55 au Average spatial batch extension ... 0.40, 0.35, 0.44 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12227 ( 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 ... 12227 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.70 (55.13%) Average number of basis functions per batch ... 318.89 (55.56%) Average number of large shells per batch ... 91.15 (72.51%) Average number of large basis fcns per batch ... 237.22 (74.39%) Maximum spatial batch extension ... 16.07, 13.25, 18.65 au Average spatial batch extension ... 0.58, 0.46, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15445 ( 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 ... 15445 Total number of batches ... 252 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 124.06 (54.41%) Average number of basis functions per batch ... 314.36 (54.77%) Average number of large shells per batch ... 89.79 (72.37%) Average number of large basis fcns per batch ... 232.52 (73.96%) Maximum spatial batch extension ... 14.20, 14.49, 19.56 au Average spatial batch extension ... 0.56, 0.43, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29153 ( 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 ... 29153 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.48 (52.84%) Average number of basis functions per batch ... 305.32 (53.19%) Average number of large shells per batch ... 86.77 (72.02%) Average number of large basis fcns per batch ... 224.70 (73.60%) Maximum spatial batch extension ... 16.73, 14.95, 18.51 au Average spatial batch extension ... 0.44, 0.36, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.609 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 948 GEPOL Volume ... 1750.0561 GEPOL Surface-area ... 906.5071 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7297391028 0.000000000000 0.00122847 0.00001255 0.0038132 0.003209402 1 -686.7298704475 -0.000131344729 0.00234862 0.00002318 0.0034319 0.002899899 2 -686.7300847420 -0.000214294427 0.00367510 0.00003718 0.0027455 0.002319382 3 -686.7303298487 -0.000245106730 0.00560961 0.00005618 0.0016474 0.001390271 *** 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 -686.73046818 -0.0001383301 0.000039 0.000039 0.000221 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73046819 -0.0000000075 0.000031 0.000523 0.000360 0.000002 6 -686.73046814 0.0000000460 0.000052 0.000155 0.000285 0.000001 7 -686.73046824 -0.0000001045 0.000010 0.000209 0.000045 0.000000 8 -686.73046826 -0.0000000113 0.000008 0.000117 0.000030 0.000000 9 -686.73046827 -0.0000000162 0.000003 0.000066 0.000017 0.000000 10 -686.73046828 -0.0000000078 0.000003 0.000010 0.000004 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127581 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127581 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.37 (49.28%) Average number of basis functions per batch ... 282.70 (49.25%) Average number of large shells per batch ... 78.52 (69.88%) Average number of large basis fcns per batch ... 200.69 (70.99%) Maximum spatial batch extension ... 14.05, 13.95, 16.05 au Average spatial batch extension ... 0.25, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000160627 Integrated number of electrons ... 113.000125662 Previous integrated no of electrons ... 112.998487201 Old exchange energy = -10.864869094 Eh New exchange energy = -10.864844621 Eh Exchange energy change after final integration = 0.000024473 Eh Total energy after final integration = -686.730604481 Eh Final COS-X integration done in = 13.747 sec Total Energy : -686.73060448 Eh -18686.88977 eV Last Energy change ... -4.6759e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758853 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008853 Total SCF time: 0 days 0 hours 1 min 45 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730604480508 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000087130 -0.000026346 0.000294409 2 H : 0.000006407 0.000067207 -0.000029036 3 C : -0.000253674 0.000034211 -0.000015722 4 C : 0.000262807 -0.000012301 -0.000175520 5 O : -0.000078735 0.000058989 0.000260031 6 N : -0.000244187 0.000077755 0.000146326 7 H : -0.000133128 0.000056192 0.000150980 8 H : 0.000075158 0.000068735 0.000017708 9 C : -0.000095270 -0.000169392 -0.000050125 10 C : 0.000053113 0.000470000 -0.000071666 11 C : 0.000205374 -0.000012383 0.000305578 12 N : -0.000104319 0.000009536 -0.000313826 13 C : 0.000099429 -0.000005827 0.000395615 14 H : 0.000100223 0.000007541 0.000068352 15 H : 0.000024426 -0.000046482 -0.000061235 16 H : -0.000014471 -0.000036786 0.000134058 17 C : 0.000038484 0.000204348 0.000195587 18 H : 0.000001470 0.000122112 -0.000055462 19 H : 0.000040040 -0.000082315 -0.000008458 20 C : 0.000058833 -0.000066646 -0.000055202 21 C : 0.000055514 0.000075355 0.000134307 22 C : 0.000058316 0.000028513 -0.000028272 23 C : -0.000120007 -0.000065137 -0.000053019 24 C : -0.000059847 0.000068432 -0.000011939 25 H : 0.000064706 0.000017412 0.000004501 26 H : 0.000054707 -0.000006787 0.000062109 27 H : 0.000038212 0.000004567 -0.000010985 28 H : -0.000013772 0.000016687 -0.000020349 29 H : -0.000018362 0.000033882 0.000017016 Difference to translation invariance: : 0.0001885779 0.0008910690 0.0012257617 Norm of the cartesian gradient ... 0.0011843472 RMS gradient ... 0.0001269753 MAX gradient ... 0.0004700003 ------- TIMINGS ------- Total SCF gradient time ... 25.481 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.249 sec ( 1.0%) RI-J Coulomb gradient .... 2.131 sec ( 8.4%) COSX gradient .... 13.962 sec ( 54.8%) XC gradient .... 5.821 sec ( 22.8%) CPCM gradient .... 2.071 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.040 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730604481 Eh Current gradient norm .... 0.001184347 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 .... 0.996267573 Lowest eigenvalues of augmented Hessian: -0.000014323 0.001380192 0.004819879 0.008174159 0.014407070 Length of the computed step .... 0.086642111 The final length of the internal step .... 0.086642111 Converting the step to cartesian space: Initial RMS(Int)= 0.0071705521 Transforming coordinates: Iter 0: RMS(Cart)= 0.0284436969 RMS(Int)= 0.5194927059 Iter 1: RMS(Cart)= 0.0003056980 RMS(Int)= 0.0001597140 Iter 2: RMS(Cart)= 0.0000094106 RMS(Int)= 0.0000048835 Iter 3: RMS(Cart)= 0.0000003432 RMS(Int)= 0.0000002149 Iter 4: RMS(Cart)= 0.0000000127 RMS(Int)= 0.0000000092 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000152550 0.0000050000 NO RMS gradient 0.0000753001 0.0001000000 YES MAX gradient 0.0003102015 0.0003000000 NO RMS step 0.0071705521 0.0020000000 NO MAX step 0.0398104005 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.09 Max(Dihed) 2.28 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(H 1,C 0) 1.0791 -0.000033 0.0001 1.0792 2. B(C 2,C 0) 1.4383 0.000038 0.0004 1.4387 3. B(C 3,C 2) 1.4685 0.000024 -0.0008 1.4677 4. B(O 4,C 3) 1.2364 0.000008 0.0002 1.2366 5. B(N 5,C 3) 1.3498 0.000123 0.0001 1.3500 6. B(H 6,N 5) 1.0034 -0.000020 0.0001 1.0035 7. B(H 7,N 5) 1.0056 -0.000049 0.0000 1.0057 8. B(C 8,C 0) 1.3832 -0.000149 -0.0004 1.3829 9. B(C 9,C 8) 1.3712 0.000249 0.0006 1.3718 10. B(C 10,C 2) 1.3664 0.000117 0.0001 1.3665 11. B(N 11,C 10) 1.3465 -0.000082 -0.0007 1.3459 12. B(N 11,C 9) 1.3958 -0.000118 -0.0001 1.3957 13. B(C 12,N 11) 1.4471 0.000046 -0.0000 1.4470 14. B(H 13,C 10) 1.0814 -0.000073 0.0001 1.0815 15. B(H 14,C 8) 1.0839 -0.000002 0.0000 1.0840 16. B(H 15,C 9) 1.0783 0.000000 0.0000 1.0783 17. B(C 16,C 12) 1.5041 0.000035 0.0000 1.5041 18. B(H 17,C 12) 1.0944 -0.000072 -0.0001 1.0943 19. B(H 18,C 12) 1.0913 -0.000029 0.0000 1.0913 20. B(C 19,C 16) 1.3881 -0.000027 -0.0002 1.3879 21. B(C 20,C 19) 1.3862 0.000035 0.0000 1.3862 22. B(C 21,C 20) 1.3851 0.000076 -0.0001 1.3850 23. B(C 22,C 21) 1.3871 0.000054 0.0001 1.3872 24. B(C 23,C 22) 1.3840 -0.000087 -0.0001 1.3839 25. B(C 23,C 16) 1.3901 0.000051 0.0001 1.3902 26. B(H 24,C 23) 1.0845 -0.000017 0.0000 1.0845 27. B(H 25,C 19) 1.0848 0.000009 0.0000 1.0848 28. B(H 26,C 20) 1.0841 -0.000014 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000013 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000014 -0.0000 1.0837 31. A(H 1,C 0,C 2) 119.60 -0.000052 -0.05 119.55 32. A(C 2,C 0,C 8) 118.20 0.000013 0.03 118.24 33. A(H 1,C 0,C 8) 122.19 0.000039 0.06 122.25 34. A(C 0,C 2,C 10) 118.09 -0.000108 -0.05 118.04 35. A(C 0,C 2,C 3) 119.16 -0.000202 0.06 119.22 36. A(C 3,C 2,C 10) 122.75 0.000310 -0.02 122.73 37. A(C 2,C 3,O 4) 120.32 -0.000220 0.03 120.35 38. A(O 4,C 3,N 5) 120.25 -0.000051 -0.03 120.22 39. A(C 2,C 3,N 5) 119.42 0.000272 0.01 119.43 40. A(C 3,N 5,H 7) 118.07 -0.000010 -0.06 118.01 41. A(C 3,N 5,H 6) 124.02 0.000052 0.04 124.06 42. A(H 6,N 5,H 7) 117.78 -0.000041 -0.05 117.73 43. A(C 0,C 8,H 14) 120.33 -0.000093 -0.00 120.32 44. A(C 9,C 8,H 14) 117.90 0.000057 -0.00 117.90 45. A(C 0,C 8,C 9) 121.78 0.000035 0.00 121.78 46. A(C 8,C 9,N 11) 119.04 -0.000027 -0.04 119.00 47. A(N 11,C 9,H 15) 116.34 0.000087 0.02 116.36 48. A(C 8,C 9,H 15) 124.61 -0.000060 0.03 124.64 49. A(C 2,C 10,N 11) 122.86 0.000130 0.03 122.89 50. A(N 11,C 10,H 13) 113.97 -0.000103 -0.01 113.97 51. A(C 2,C 10,H 13) 123.17 -0.000027 -0.03 123.14 52. A(C 10,N 11,C 12) 121.11 0.000200 0.01 121.12 53. A(C 9,N 11,C 12) 118.74 -0.000156 -0.02 118.72 54. A(C 9,N 11,C 10) 120.01 -0.000045 0.04 120.06 55. A(H 17,C 12,H 18) 107.08 -0.000002 0.02 107.10 56. A(C 16,C 12,H 18) 110.03 0.000020 -0.01 110.02 57. A(N 11,C 12,H 18) 107.22 -0.000075 0.00 107.22 58. A(C 16,C 12,H 17) 109.42 -0.000001 0.08 109.50 59. A(N 11,C 12,H 17) 109.10 0.000108 -0.00 109.10 60. A(N 11,C 12,C 16) 113.77 -0.000047 -0.09 113.68 61. A(C 12,C 16,C 19) 119.98 0.000183 0.08 120.06 62. A(C 19,C 16,C 23) 118.90 -0.000007 0.01 118.91 63. A(C 12,C 16,C 23) 121.11 -0.000176 -0.09 121.02 64. A(C 20,C 19,H 25) 119.81 -0.000010 0.01 119.82 65. A(C 16,C 19,H 25) 119.49 -0.000012 0.01 119.50 66. A(C 16,C 19,C 20) 120.70 0.000022 -0.02 120.68 67. A(C 21,C 20,H 26) 120.17 0.000007 -0.01 120.16 68. A(C 19,C 20,H 26) 119.78 0.000035 -0.00 119.78 69. A(C 19,C 20,C 21) 120.05 -0.000042 0.01 120.06 70. A(C 22,C 21,H 27) 120.17 -0.000013 -0.01 120.16 71. A(C 20,C 21,H 27) 120.23 0.000008 0.01 120.24 72. A(C 20,C 21,C 22) 119.60 0.000004 0.01 119.61 73. A(C 23,C 22,H 28) 119.72 0.000009 0.02 119.74 74. A(C 21,C 22,H 28) 120.07 -0.000006 0.00 120.07 75. A(C 21,C 22,C 23) 120.21 -0.000003 -0.02 120.19 76. A(C 22,C 23,H 24) 119.63 -0.000091 -0.00 119.62 77. A(C 16,C 23,H 24) 119.83 0.000066 -0.00 119.83 78. A(C 16,C 23,C 22) 120.54 0.000025 0.00 120.54 79. D(C 10,C 2,C 0,C 8) 0.47 0.000016 -0.30 0.17 80. D(C 3,C 2,C 0,C 8) -178.82 -0.000006 -0.07 -178.89 81. D(C 3,C 2,C 0,H 1) 0.98 0.000027 0.29 1.26 82. D(C 10,C 2,C 0,H 1) -179.73 0.000049 0.05 -179.68 83. D(N 5,C 3,C 2,C 10) 2.86 -0.000124 2.28 5.14 84. D(O 4,C 3,C 2,C 10) -177.32 0.000011 1.93 -175.39 85. D(N 5,C 3,C 2,C 0) -177.89 -0.000104 2.03 -175.86 86. D(O 4,C 3,C 2,C 0) 1.94 0.000030 1.68 3.62 87. D(H 7,N 5,C 3,O 4) 2.72 -0.000174 1.39 4.11 88. D(H 6,N 5,C 3,O 4) 178.42 -0.000155 0.18 178.59 89. D(H 7,N 5,C 3,C 2) -177.45 -0.000040 1.04 -176.42 90. D(H 6,N 5,C 3,C 2) -1.75 -0.000021 -0.18 -1.93 91. D(C 9,C 8,C 0,C 2) -0.22 0.000023 0.16 -0.06 92. D(C 9,C 8,C 0,H 1) 179.99 -0.000011 -0.19 179.80 93. D(H 14,C 8,C 0,H 1) -0.25 -0.000009 -0.12 -0.36 94. D(H 14,C 8,C 0,C 2) 179.54 0.000024 0.23 179.78 95. D(H 15,C 9,C 8,H 14) 0.42 -0.000058 -0.46 -0.05 96. D(N 11,C 9,C 8,H 14) 179.61 -0.000052 0.05 179.66 97. D(N 11,C 9,C 8,C 0) -0.63 -0.000051 0.13 -0.50 98. D(H 15,C 9,C 8,C 0) -179.82 -0.000057 -0.39 -180.20 99. D(H 13,C 10,C 2,C 3) -0.37 -0.000025 0.22 -0.15 100. D(H 13,C 10,C 2,C 0) -179.64 -0.000044 0.47 -179.16 101. D(N 11,C 10,C 2,C 3) 179.41 -0.000008 -0.08 179.33 102. D(N 11,C 10,C 2,C 0) 0.15 -0.000026 0.17 0.32 103. D(C 9,N 11,C 10,H 13) 178.79 0.000015 -0.16 178.62 104. D(C 9,N 11,C 10,C 2) -1.01 -0.000001 0.11 -0.90 105. D(C 12,N 11,C 9,H 15) -3.62 0.000029 0.63 -2.99 106. D(C 12,N 11,C 9,C 8) 177.12 0.000025 0.16 177.28 107. D(C 10,N 11,C 9,H 15) -179.50 0.000044 0.20 -179.30 108. D(C 12,N 11,C 10,C 2) -176.79 0.000028 -0.33 -177.12 109. D(C 10,N 11,C 9,C 8) 1.24 0.000039 -0.27 0.97 110. D(C 12,N 11,C 10,H 13) 3.01 0.000044 -0.60 2.40 111. D(H 18,C 12,N 11,C 10) -1.16 -0.000059 0.85 -0.31 112. D(H 18,C 12,N 11,C 9) -176.99 -0.000034 0.41 -176.58 113. D(H 17,C 12,N 11,C 10) 114.48 -0.000047 0.87 115.35 114. D(H 17,C 12,N 11,C 9) -61.36 -0.000022 0.44 -60.92 115. D(C 16,C 12,N 11,C 10) -123.05 -0.000001 0.91 -122.13 116. D(C 16,C 12,N 11,C 9) 61.12 0.000024 0.48 61.60 117. D(C 23,C 16,C 12,H 18) -75.09 0.000075 -0.30 -75.39 118. D(C 23,C 16,C 12,H 17) 167.53 0.000067 -0.37 167.16 119. D(C 23,C 16,C 12,N 11) 45.23 -0.000040 -0.37 44.86 120. D(C 19,C 16,C 12,H 18) 103.68 0.000086 -0.28 103.41 121. D(C 19,C 16,C 12,H 17) -13.70 0.000078 -0.34 -14.04 122. D(C 19,C 16,C 12,N 11) -136.00 -0.000029 -0.34 -136.34 123. D(H 25,C 19,C 16,C 23) -179.27 0.000020 -0.01 -179.28 124. D(H 25,C 19,C 16,C 12) 1.93 0.000012 -0.04 1.88 125. D(C 20,C 19,C 16,C 23) 0.67 0.000008 -0.00 0.67 126. D(C 20,C 19,C 16,C 12) -178.12 -0.000000 -0.04 -178.16 127. D(H 26,C 20,C 19,H 25) 0.06 -0.000014 0.01 0.07 128. D(H 26,C 20,C 19,C 16) -179.89 -0.000002 0.00 -179.88 129. D(C 21,C 20,C 19,H 25) 179.21 -0.000009 -0.01 179.20 130. D(C 21,C 20,C 19,C 16) -0.74 0.000003 -0.02 -0.76 131. D(H 27,C 21,C 20,H 26) -0.63 -0.000000 -0.02 -0.65 132. D(H 27,C 21,C 20,C 19) -179.77 -0.000006 0.00 -179.77 133. D(C 22,C 21,C 20,H 26) 179.53 -0.000006 -0.00 179.53 134. D(C 22,C 21,C 20,C 19) 0.39 -0.000011 0.02 0.41 135. D(H 28,C 22,C 21,H 27) 0.30 0.000009 0.02 0.32 136. D(H 28,C 22,C 21,C 20) -179.87 0.000014 0.01 -179.86 137. D(C 23,C 22,C 21,H 27) -179.82 0.000003 0.02 -179.80 138. D(C 23,C 22,C 21,C 20) 0.01 0.000008 0.00 0.02 139. D(H 24,C 23,C 16,C 12) -1.68 -0.000010 -0.00 -1.68 140. D(C 22,C 23,C 16,C 19) -0.27 -0.000011 0.03 -0.24 141. D(C 22,C 23,C 16,C 12) 178.52 0.000002 0.05 178.57 142. D(H 24,C 23,C 22,H 28) 0.00 0.000009 0.02 0.03 143. D(H 24,C 23,C 22,C 21) -179.88 0.000015 0.03 -179.85 144. D(C 16,C 23,C 22,H 28) 179.81 -0.000003 -0.03 179.78 145. D(C 16,C 23,C 22,C 21) -0.07 0.000003 -0.03 -0.10 146. D(H 24,C 23,C 16,C 19) 179.54 -0.000023 -0.03 179.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.072360 0.254067 0.411428 H -0.166760 -0.797669 0.374794 C -0.722795 1.188766 -0.339455 C -1.863222 0.694332 -1.119971 O -2.177309 -0.501020 -1.078827 N -2.560925 1.553954 -1.892412 H -2.369414 2.537107 -1.953322 H -3.371051 1.204406 -2.375019 C 1.127558 0.745113 1.158278 C 1.425788 2.083619 1.194752 C -0.389007 2.512332 -0.276130 N 0.648055 2.970695 0.448963 C 0.930131 4.387137 0.538220 H -0.937459 3.285917 -0.796131 H 1.746629 0.071557 1.739696 H 2.233996 2.516194 1.762541 C 2.311040 4.758695 0.072036 H 0.793579 4.714869 1.573329 H 0.180823 4.904288 -0.063555 C 3.072914 5.659105 0.803448 C 4.331897 6.039631 0.365622 C 4.849125 5.509060 -0.804468 C 4.096706 4.603094 -1.537484 C 2.836550 4.231902 -1.102256 H 2.257316 3.521036 -1.681222 H 2.676878 6.067116 1.727243 H 4.915270 6.742566 0.949498 H 5.834477 5.801714 -1.147459 H 4.495060 4.181558 -2.452957 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.136740 0.480117 0.777487 1 H 1.0000 0 1.008 -0.315131 -1.507376 0.708258 2 C 6.0000 0 12.011 -1.365884 2.246443 -0.641478 3 C 6.0000 0 12.011 -3.520979 1.312097 -2.116439 4 O 8.0000 0 15.999 -4.114517 -0.946790 -2.038688 5 N 7.0000 0 14.007 -4.839447 2.936547 -3.576141 6 H 1.0000 0 1.008 -4.477544 4.794437 -3.691244 7 H 1.0000 0 1.008 -6.370363 2.275997 -4.488136 8 C 6.0000 0 12.011 2.130775 1.408059 2.188828 9 C 6.0000 0 12.011 2.694349 3.937470 2.257754 10 C 6.0000 0 12.011 -0.735116 4.747619 -0.521810 11 N 7.0000 0 14.007 1.224647 5.613800 0.848416 12 C 6.0000 0 12.011 1.757693 8.290488 1.017088 13 H 1.0000 0 1.008 -1.771541 6.209483 -1.504470 14 H 1.0000 0 1.008 3.300650 0.135223 3.287550 15 H 1.0000 0 1.008 4.221641 4.754917 3.330720 16 C 6.0000 0 12.011 4.367232 8.992630 0.136128 17 H 1.0000 0 1.008 1.499647 8.909811 2.973162 18 H 1.0000 0 1.008 0.341705 9.267761 -0.120101 19 C 6.0000 0 12.011 5.806966 10.694159 1.518298 20 C 6.0000 0 12.011 8.186099 11.413248 0.690925 21 C 6.0000 0 12.011 9.163519 10.410614 -1.520224 22 C 6.0000 0 12.011 7.741653 8.698588 -2.905423 23 C 6.0000 0 12.011 5.360302 7.997136 -2.082961 24 H 1.0000 0 1.008 4.265708 6.653793 -3.177049 25 H 1.0000 0 1.008 5.058567 11.465188 3.264015 26 H 1.0000 0 1.008 9.288515 12.741603 1.794291 27 H 1.0000 0 1.008 11.025563 10.963651 -2.168382 28 H 1.0000 0 1.008 8.494432 7.902000 -4.635417 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079197991006 0.00000000 0.00000000 C 1 2 0 1.438665982567 119.53698336 0.00000000 C 3 1 2 1.467734650924 119.21833533 1.26227222 O 4 3 1 1.236611672098 120.35031943 3.61624279 N 4 3 1 1.349964750966 119.42932107 184.13980732 H 6 4 3 1.003482100402 124.05370071 358.07013580 H 6 4 3 1.005682658545 118.00773312 183.58409212 C 1 2 3 1.382878614241 122.23925290 180.14799871 C 9 1 2 1.371813330780 121.78361528 179.78988222 C 3 1 2 1.366473612947 118.04091333 180.31044924 N 11 3 1 1.345865500567 122.89268740 0.31912147 C 12 11 3 1.447011604316 121.11906077 182.88049885 H 11 3 1 1.081496943050 123.13909846 180.83754365 H 9 1 2 1.083961880025 120.31980540 359.63157697 H 10 9 1 1.078288493216 124.63698447 179.79859700 C 13 12 11 1.504091613065 113.68232920 237.86635777 H 13 12 11 1.094306159066 109.09789588 115.35006466 H 13 12 11 1.091347930032 107.21745840 359.69209840 C 17 13 12 1.387860565243 120.06105381 223.66250207 C 20 17 13 1.386192416455 120.67853518 181.84442095 C 21 20 17 1.384969443960 120.05740044 359.24259378 C 22 21 20 1.387162378457 119.60860098 0.40807086 C 23 22 21 1.383908015131 120.19219486 0.00000000 H 24 23 22 1.084456214248 119.62239169 180.15202863 H 20 17 13 1.084763944702 119.49904946 1.88961076 H 21 20 17 1.084137056256 119.77544923 180.11734599 H 22 21 20 1.083608048238 120.23503857 180.22692792 H 23 22 21 1.083729708923 120.06913365 180.14049204 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039388647280 0.00000000 0.00000000 C 1 2 0 2.718684705241 119.53698336 0.00000000 C 3 1 2 2.773616527513 119.21833533 1.26227222 O 4 3 1 2.336857394275 120.35031943 3.61624279 N 4 3 1 2.551063669773 119.42932107 184.13980732 H 6 4 3 1.896306350052 124.05370071 358.07013580 H 6 4 3 1.900464802283 118.00773312 183.58409212 C 1 2 3 2.613261857371 122.23925290 180.14799871 C 9 1 2 2.592351502037 121.78361528 179.78988222 C 3 1 2 2.582260897700 118.04091333 180.31044924 N 11 3 1 2.543317209164 122.89268740 0.31912147 C 12 11 3 2.734455644763 121.11906077 182.88049885 H 11 3 1 2.043733037037 123.13909846 180.83754365 H 9 1 2 2.048391092858 120.31980540 359.63157697 H 10 9 1 2.037669945537 124.63698447 179.79859700 C 13 12 11 2.842321229021 113.68232920 237.86635777 H 13 12 11 2.067938947298 109.09789588 115.35006466 H 13 12 11 2.062348704583 107.21745840 359.69209840 C 17 13 12 2.622676380378 120.06105381 223.66250207 C 20 17 13 2.619524036018 120.67853518 181.84442095 C 21 20 17 2.617212952934 120.05740044 359.24259378 C 22 21 20 2.621356998563 119.60860098 0.40807086 C 23 22 21 2.615207143135 120.19219486 0.00000000 H 24 23 22 2.049325249158 119.62239169 180.15202863 H 20 17 13 2.049906775438 119.49904946 1.88961076 H 21 20 17 2.048722127959 119.77544923 180.11734599 H 22 21 20 2.047722447683 120.23503857 180.22692792 H 23 22 21 2.047952353059 120.06913365 180.14049204 ************************************************************ * 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 ... 7.804e-06 Time for diagonalization ... 0.060 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33452 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33452 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 120.26 (52.75%) Average number of basis functions per batch ... 303.91 (52.95%) Average number of large shells per batch ... 85.91 (71.44%) Average number of large basis fcns per batch ... 221.94 (73.03%) Maximum spatial batch extension ... 16.87, 15.77, 19.59 au Average spatial batch extension ... 0.39, 0.34, 0.46 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12222 ( 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 ... 12222 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.85 (55.20%) Average number of basis functions per batch ... 318.67 (55.52%) Average number of large shells per batch ... 91.26 (72.51%) Average number of large basis fcns per batch ... 237.04 (74.38%) Maximum spatial batch extension ... 16.07, 13.29, 18.64 au Average spatial batch extension ... 0.61, 0.45, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15449 ( 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 ... 15449 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 124.12 (54.44%) Average number of basis functions per batch ... 314.12 (54.72%) Average number of large shells per batch ... 89.91 (72.44%) Average number of large basis fcns per batch ... 232.70 (74.08%) Maximum spatial batch extension ... 14.22, 14.49, 19.54 au Average spatial batch extension ... 0.56, 0.42, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29158 ( 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 ... 29158 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.85 (53.00%) Average number of basis functions per batch ... 305.55 (53.23%) Average number of large shells per batch ... 86.97 (71.96%) Average number of large basis fcns per batch ... 225.03 (73.65%) Maximum spatial batch extension ... 16.15, 14.94, 18.55 au Average spatial batch extension ... 0.44, 0.36, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.609 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 946 GEPOL Volume ... 1749.2499 GEPOL Surface-area ... 907.5965 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7106785958 0.000000000000 0.00828248 0.00004641 0.0073807 0.006380989 1 -686.7117857399 -0.001107144122 0.01338901 0.00007751 0.0053649 0.005489939 2 -686.7128909502 -0.001105210313 0.02095879 0.00011464 0.0052646 0.004443515 3 -686.7141613527 -0.001270402500 0.03820916 0.00017976 0.0032524 0.002797237 4 -686.7149691710 -0.000807818274 0.00034160 0.00000547 0.0004270 0.000341446 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -686.71497456 -0.0000053924 0.000109 0.000109 0.000491 0.000003 *** Restarting incremental Fock matrix formation *** 6 -686.71497518 -0.0000006186 0.000061 0.000928 0.000922 0.000005 7 -686.71497476 0.0000004250 0.000116 0.000174 0.000564 0.000003 8 -686.71497549 -0.0000007318 0.000026 0.000408 0.000195 0.000001 9 -686.71497547 0.0000000180 0.000034 0.000109 0.000144 0.000001 10 -686.71497552 -0.0000000503 0.000013 0.000205 0.000041 0.000000 11 -686.71497551 0.0000000068 0.000020 0.000040 0.000049 0.000000 12 -686.71497555 -0.0000000316 0.000004 0.000051 0.000016 0.000000 13 -686.71497554 0.0000000097 0.000003 0.000010 0.000016 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127578 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127578 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.64 (49.40%) Average number of basis functions per batch ... 283.45 (49.38%) Average number of large shells per batch ... 78.63 (69.80%) Average number of large basis fcns per batch ... 200.75 (70.82%) Maximum spatial batch extension ... 14.05, 14.27, 16.05 au Average spatial batch extension ... 0.25, 0.24, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000167808 Integrated number of electrons ... 113.000088734 Previous integrated no of electrons ... 112.997928483 Old exchange energy = -10.864031853 Eh New exchange energy = -10.864002715 Eh Exchange energy change after final integration = 0.000029139 Eh Total energy after final integration = -686.715114233 Eh Final COS-X integration done in = 13.953 sec Total Energy : -686.71511423 Eh -18686.46826 eV Last Energy change ... -2.7865e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2212e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759365 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009365 Total SCF time: 0 days 0 hours 2 min 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.715114233102 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000003126 -0.000223109 0.000633412 2 H : -0.000031782 -0.000026550 -0.000143057 3 C : -0.001131826 -0.002436318 -0.000470544 4 C : -0.001801177 0.010457921 -0.003685554 5 O : -0.000870927 -0.008401871 0.001487079 6 N : 0.003261073 -0.003901970 0.003868805 7 H : 0.000001169 0.002234128 -0.000153405 8 H : -0.001133498 0.000340113 -0.001108480 9 C : 0.000691153 -0.001009906 0.000697894 10 C : -0.000233473 0.001954745 -0.001262429 11 C : 0.002015642 0.004693858 0.000953405 12 N : -0.001284309 -0.003808547 -0.000757155 13 C : -0.000861379 0.003091255 0.001193824 14 H : 0.000158602 -0.000351648 -0.000106217 15 H : 0.000631180 -0.000208852 0.000246183 16 H : -0.000032397 -0.000042288 0.000797754 17 C : -0.000976359 -0.000623526 0.000425001 18 H : 0.000198089 -0.000584941 -0.000703214 19 H : 0.000483615 -0.000572481 0.000005689 20 C : -0.000473389 0.000359601 0.000958994 21 C : 0.000305029 0.000423436 0.000418541 22 C : 0.001131990 0.000362325 -0.000382503 23 C : 0.000248714 -0.000684427 -0.000892930 24 C : -0.000503182 -0.000591049 -0.000028700 25 H : -0.000145534 0.000263927 -0.000348543 26 H : -0.000147404 -0.000183623 -0.000032312 27 H : 0.000159213 0.000234151 0.000157517 28 H : 0.000268260 0.000070764 -0.000187879 29 H : 0.000076565 -0.000005242 -0.000278484 Difference to translation invariance: : 0.0000067842 0.0008298752 0.0013026900 Norm of the cartesian gradient ... 0.0181408679 RMS gradient ... 0.0019449052 MAX gradient ... 0.0104579207 ------- TIMINGS ------- Total SCF gradient time ... 25.544 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.147 sec ( 8.4%) COSX gradient .... 14.081 sec ( 55.1%) XC gradient .... 5.916 sec ( 23.2%) CPCM gradient .... 2.037 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.006 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.715114233 Eh Current gradient norm .... 0.018140868 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 .... 0.728501710 Lowest eigenvalues of augmented Hessian: -0.000164798 0.000166043 0.005301035 0.007800011 0.014398389 Length of the computed step .... 0.940346431 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000165 iter: 1 x= -0.000244 g=10067.547558 f(x)= 0.794251 iter: 2 x= -0.000344 g= 3307.698193 f(x)= 0.331159 iter: 3 x= -0.000448 g= 1222.761757 f(x)= 0.127042 iter: 4 x= -0.000518 g= 565.713175 f(x)= 0.039917 iter: 5 x= -0.000539 g= 368.238526 f(x)= 0.007630 iter: 6 x= -0.000540 g= 328.161535 f(x)= 0.000426 iter: 7 x= -0.000540 g= 325.849063 f(x)= 0.000002 iter: 8 x= -0.000540 g= 325.840869 f(x)= 0.000000 iter: 9 x= -0.000540 g= 325.840868 f(x)= 0.000000 The output lambda is .... -0.000540 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0248281767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0979983406 RMS(Int)= 0.5194091343 Iter 1: RMS(Cart)= 0.0036645150 RMS(Int)= 0.0019030940 Iter 2: RMS(Cart)= 0.0003926446 RMS(Int)= 0.0002071884 Iter 3: RMS(Cart)= 0.0000501574 RMS(Int)= 0.0000317896 Iter 4: RMS(Cart)= 0.0000065110 RMS(Int)= 0.0000046012 Iter 5: RMS(Cart)= 0.0000009891 RMS(Int)= 0.0000006786 Iter 6: RMS(Cart)= 0.0000001431 RMS(Int)= 0.0000001010 Iter 7: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000155 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0154902474 0.0000050000 NO RMS gradient 0.0009652774 0.0001000000 NO MAX gradient 0.0084233783 0.0003000000 NO RMS step 0.0248281767 0.0020000000 NO MAX step 0.1376417575 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 0.33 Max(Dihed) 7.89 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(H 1,C 0) 1.0792 0.000070 0.0002 1.0794 2. B(C 2,C 0) 1.4387 0.001273 0.0012 1.4399 3. B(C 3,C 2) 1.4677 0.000180 -0.0029 1.4649 4. B(O 4,C 3) 1.2366 0.008423 0.0006 1.2372 5. B(N 5,C 3) 1.3500 -0.003399 0.0006 1.3506 6. B(H 6,N 5) 1.0035 0.002166 0.0000 1.0035 7. B(H 7,N 5) 1.0057 0.001365 0.0001 1.0057 8. B(C 8,C 0) 1.3829 0.000873 -0.0012 1.3817 9. B(C 9,C 8) 1.3718 0.000934 0.0019 1.3737 10. B(C 10,C 2) 1.3665 0.002557 0.0002 1.3666 11. B(N 11,C 10) 1.3459 -0.002300 -0.0021 1.3437 12. B(N 11,C 9) 1.3957 -0.000551 -0.0002 1.3955 13. B(C 12,N 11) 1.4470 0.001153 -0.0003 1.4467 14. B(H 13,C 10) 1.0815 -0.000273 0.0003 1.0818 15. B(H 14,C 8) 1.0840 0.000608 0.0000 1.0840 16. B(H 15,C 9) 1.0783 0.000334 0.0001 1.0783 17. B(C 16,C 12) 1.5041 -0.000135 0.0001 1.5042 18. B(H 17,C 12) 1.0943 -0.000922 -0.0001 1.0942 19. B(H 18,C 12) 1.0913 -0.000579 0.0002 1.0916 20. B(C 19,C 16) 1.3879 0.000629 -0.0009 1.3870 21. B(C 20,C 19) 1.3862 0.001278 0.0000 1.3862 22. B(C 21,C 20) 1.3850 0.001409 -0.0005 1.3845 23. B(C 22,C 21) 1.3872 0.001228 0.0002 1.3874 24. B(C 23,C 22) 1.3839 0.001160 -0.0005 1.3834 25. B(C 23,C 16) 1.3902 0.001117 0.0003 1.3905 26. B(H 24,C 23) 1.0845 0.000114 0.0000 1.0845 27. B(H 25,C 19) 1.0848 -0.000061 0.0000 1.0848 28. B(H 26,C 20) 1.0841 0.000299 -0.0000 1.0841 29. B(H 27,C 21) 1.0836 0.000317 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 0.000284 -0.0001 1.0837 31. A(H 1,C 0,C 2) 119.54 -0.000164 -0.24 119.30 32. A(C 2,C 0,C 8) 118.22 0.000055 0.07 118.29 33. A(H 1,C 0,C 8) 122.24 0.000109 0.16 122.40 34. A(C 0,C 2,C 10) 118.04 -0.000292 -0.15 117.89 35. A(C 0,C 2,C 3) 119.22 0.000550 0.23 119.45 36. A(C 3,C 2,C 10) 122.73 -0.000257 -0.10 122.64 37. A(C 2,C 3,O 4) 120.35 -0.001603 0.13 120.48 38. A(O 4,C 3,N 5) 120.22 0.002457 -0.13 120.08 39. A(C 2,C 3,N 5) 119.43 -0.000855 -0.00 119.43 40. A(C 3,N 5,H 7) 118.01 0.000928 -0.23 117.78 41. A(C 3,N 5,H 6) 124.05 -0.000099 0.12 124.17 42. A(H 6,N 5,H 7) 117.72 -0.000813 -0.19 117.53 43. A(C 0,C 8,H 14) 120.32 0.000640 -0.01 120.31 44. A(C 9,C 8,H 14) 117.90 0.000180 -0.02 117.87 45. A(C 0,C 8,C 9) 121.78 -0.000820 0.03 121.82 46. A(C 8,C 9,N 11) 119.00 0.000402 -0.15 118.85 47. A(N 11,C 9,H 15) 116.36 0.000102 0.05 116.41 48. A(C 8,C 9,H 15) 124.64 -0.000504 0.12 124.75 49. A(C 2,C 10,N 11) 122.89 -0.000540 0.10 122.99 50. A(N 11,C 10,H 13) 113.97 0.000509 -0.01 113.96 51. A(C 2,C 10,H 13) 123.14 0.000031 -0.10 123.04 52. A(C 10,N 11,C 12) 121.12 -0.000458 0.01 121.13 53. A(C 9,N 11,C 12) 118.72 -0.000735 -0.06 118.66 54. A(C 9,N 11,C 10) 120.05 0.001194 0.13 120.18 55. A(H 17,C 12,H 18) 107.10 0.000128 0.06 107.16 56. A(C 16,C 12,H 18) 110.02 0.000245 -0.03 110.00 57. A(N 11,C 12,H 18) 107.22 0.000367 0.04 107.26 58. A(C 16,C 12,H 17) 109.50 0.000610 0.27 109.76 59. A(N 11,C 12,H 17) 109.10 0.000005 -0.03 109.06 60. A(N 11,C 12,C 16) 113.68 -0.001289 -0.29 113.39 61. A(C 12,C 16,C 19) 120.06 0.000070 0.28 120.34 62. A(C 19,C 16,C 23) 118.91 -0.000017 0.05 118.97 63. A(C 12,C 16,C 23) 121.01 -0.000053 -0.33 120.69 64. A(C 20,C 19,H 25) 119.82 0.000296 0.05 119.87 65. A(C 16,C 19,H 25) 119.50 -0.000262 0.02 119.52 66. A(C 16,C 19,C 20) 120.68 -0.000034 -0.07 120.61 67. A(C 21,C 20,H 26) 120.16 -0.000055 -0.02 120.14 68. A(C 19,C 20,H 26) 119.78 -0.000106 -0.02 119.75 69. A(C 19,C 20,C 21) 120.06 0.000160 0.04 120.10 70. A(C 22,C 21,H 27) 120.16 0.000034 -0.04 120.11 71. A(C 20,C 21,H 27) 120.24 0.000184 0.02 120.25 72. A(C 20,C 21,C 22) 119.61 -0.000218 0.02 119.63 73. A(C 23,C 22,H 28) 119.74 0.000112 0.05 119.79 74. A(C 21,C 22,H 28) 120.07 0.000024 0.01 120.08 75. A(C 21,C 22,C 23) 120.19 -0.000136 -0.07 120.13 76. A(C 22,C 23,H 24) 119.62 -0.000272 0.01 119.64 77. A(C 16,C 23,H 24) 119.83 0.000028 -0.03 119.80 78. A(C 16,C 23,C 22) 120.55 0.000245 0.02 120.56 79. D(C 10,C 2,C 0,C 8) 0.17 0.000021 -1.09 -0.92 80. D(C 3,C 2,C 0,C 8) -178.88 -0.000035 -0.25 -179.13 81. D(C 3,C 2,C 0,H 1) 1.26 0.000068 0.80 2.07 82. D(C 10,C 2,C 0,H 1) -179.69 0.000124 -0.04 -179.73 83. D(N 5,C 3,C 2,C 10) 5.14 -0.000094 7.89 13.02 84. D(O 4,C 3,C 2,C 10) -175.39 -0.000154 6.54 -168.84 85. D(N 5,C 3,C 2,C 0) -175.86 -0.000035 7.00 -168.86 86. D(O 4,C 3,C 2,C 0) 3.62 -0.000095 5.66 9.27 87. D(H 7,N 5,C 3,O 4) 4.11 -0.000213 4.97 9.08 88. D(H 6,N 5,C 3,O 4) 178.59 -0.000052 0.82 179.42 89. D(H 7,N 5,C 3,C 2) -176.42 -0.000295 3.63 -172.79 90. D(H 6,N 5,C 3,C 2) -1.93 -0.000133 -0.52 -2.45 91. D(C 9,C 8,C 0,C 2) -0.06 0.000086 0.51 0.44 92. D(C 9,C 8,C 0,H 1) 179.79 -0.000021 -0.58 179.21 93. D(H 14,C 8,C 0,H 1) -0.37 -0.000043 -0.27 -0.64 94. D(H 14,C 8,C 0,C 2) 179.78 0.000063 0.82 180.60 95. D(H 15,C 9,C 8,H 14) -0.05 -0.000297 -1.50 -1.55 96. D(N 11,C 9,C 8,H 14) 179.66 -0.000094 0.22 179.88 97. D(N 11,C 9,C 8,C 0) -0.50 -0.000115 0.52 0.02 98. D(H 15,C 9,C 8,C 0) 179.80 -0.000319 -1.20 178.60 99. D(H 13,C 10,C 2,C 3) -0.15 -0.000101 0.86 0.71 100. D(H 13,C 10,C 2,C 0) -179.16 -0.000167 1.73 -177.43 101. D(N 11,C 10,C 2,C 3) 179.33 -0.000035 -0.21 179.12 102. D(N 11,C 10,C 2,C 0) 0.32 -0.000101 0.66 0.98 103. D(C 9,N 11,C 10,H 13) 178.62 0.000121 -0.60 178.02 104. D(C 9,N 11,C 10,C 2) -0.90 0.000062 0.37 -0.53 105. D(C 12,N 11,C 9,H 15) -2.99 0.000244 1.95 -1.04 106. D(C 12,N 11,C 9,C 8) 177.28 0.000058 0.37 177.66 107. D(C 10,N 11,C 9,H 15) -179.30 0.000243 0.59 -178.70 108. D(C 12,N 11,C 10,C 2) -177.12 0.000069 -1.02 -178.14 109. D(C 10,N 11,C 9,C 8) 0.98 0.000057 -0.99 -0.01 110. D(C 12,N 11,C 10,H 13) 2.41 0.000128 -1.99 0.41 111. D(H 18,C 12,N 11,C 10) -0.31 -0.000093 2.87 2.56 112. D(H 18,C 12,N 11,C 9) -176.58 -0.000157 1.49 -175.09 113. D(H 17,C 12,N 11,C 10) 115.35 0.000256 2.94 118.29 114. D(H 17,C 12,N 11,C 9) -60.92 0.000192 1.56 -59.36 115. D(C 16,C 12,N 11,C 10) -122.13 0.000158 3.05 -119.08 116. D(C 16,C 12,N 11,C 9) 61.60 0.000094 1.68 63.27 117. D(C 23,C 16,C 12,H 18) -75.39 0.000498 -1.41 -76.80 118. D(C 23,C 16,C 12,H 17) 167.16 -0.000164 -1.63 165.53 119. D(C 23,C 16,C 12,N 11) 44.86 0.000273 -1.57 43.29 120. D(C 19,C 16,C 12,H 18) 103.41 0.000507 -1.33 102.08 121. D(C 19,C 16,C 12,H 17) -14.04 -0.000156 -1.54 -15.59 122. D(C 19,C 16,C 12,N 11) -136.34 0.000282 -1.49 -137.83 123. D(H 25,C 19,C 16,C 23) -179.29 0.000003 -0.08 -179.36 124. D(H 25,C 19,C 16,C 12) 1.89 -0.000005 -0.15 1.74 125. D(C 20,C 19,C 16,C 23) 0.67 -0.000044 -0.04 0.63 126. D(C 20,C 19,C 16,C 12) -178.16 -0.000052 -0.11 -178.27 127. D(H 26,C 20,C 19,H 25) 0.07 -0.000048 0.06 0.13 128. D(H 26,C 20,C 19,C 16) -179.88 -0.000001 0.02 -179.86 129. D(C 21,C 20,C 19,H 25) 179.20 -0.000033 -0.01 179.18 130. D(C 21,C 20,C 19,C 16) -0.76 0.000015 -0.05 -0.81 131. D(H 27,C 21,C 20,H 26) -0.65 -0.000019 -0.06 -0.71 132. D(H 27,C 21,C 20,C 19) -179.77 -0.000034 0.01 -179.76 133. D(C 22,C 21,C 20,H 26) 179.53 0.000029 -0.01 179.52 134. D(C 22,C 21,C 20,C 19) 0.41 0.000014 0.07 0.48 135. D(H 28,C 22,C 21,H 27) 0.32 -0.000057 0.08 0.40 136. D(H 28,C 22,C 21,C 20) -179.86 -0.000105 0.02 -179.84 137. D(C 23,C 22,C 21,H 27) -179.80 0.000032 0.06 -179.74 138. D(C 23,C 22,C 21,C 20) 0.02 -0.000016 0.00 0.02 139. D(H 24,C 23,C 16,C 12) -1.68 0.000232 -0.03 -1.71 140. D(C 22,C 23,C 16,C 19) -0.24 0.000041 0.11 -0.13 141. D(C 22,C 23,C 16,C 12) 178.57 0.000051 0.19 178.77 142. D(H 24,C 23,C 22,H 28) 0.03 -0.000105 0.11 0.13 143. D(H 24,C 23,C 22,C 21) -179.85 -0.000194 0.12 -179.72 144. D(C 16,C 23,C 22,H 28) 179.78 0.000077 -0.12 179.66 145. D(C 16,C 23,C 22,C 21) -0.10 -0.000012 -0.10 -0.19 146. D(H 24,C 23,C 16,C 19) 179.51 0.000222 -0.11 179.40 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.074871 0.255273 0.417426 H -0.160997 -0.796147 0.353601 C -0.710321 1.200363 -0.333194 C -1.841428 0.723135 -1.132379 O -2.229863 -0.447328 -1.033818 N -2.435490 1.561942 -2.008466 H -2.175568 2.523302 -2.132048 H -3.275772 1.246435 -2.462213 C 1.124901 0.733711 1.177461 C 1.424164 2.073099 1.237349 C -0.383000 2.523628 -0.235609 N 0.642449 2.970668 0.508879 C 0.928728 4.384779 0.615044 H -0.940836 3.307290 -0.730575 H 1.743435 0.050215 1.747745 H 2.217238 2.499720 1.830512 C 2.293736 4.757613 0.104808 H 0.827694 4.692385 1.660217 H 0.160779 4.914095 0.047928 C 3.078740 5.663904 0.801973 C 4.322643 6.038631 0.318358 C 4.801011 5.495772 -0.862044 C 4.024533 4.583433 -1.561728 C 2.779206 4.219309 -1.081748 H 2.180850 3.502047 -1.632732 H 2.713200 6.081519 1.734039 H 4.925738 6.746390 0.875753 H 5.774655 5.783980 -1.240330 H 4.392915 4.151980 -2.485030 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.141486 0.482395 0.788821 1 H 1.0000 0 1.008 -0.304241 -1.504500 0.668210 2 C 6.0000 0 12.011 -1.342311 2.268357 -0.629645 3 C 6.0000 0 12.011 -3.479795 1.366528 -2.139887 4 O 8.0000 0 15.999 -4.213830 -0.845328 -1.953634 5 N 7.0000 0 14.007 -4.602409 2.951642 -3.795451 6 H 1.0000 0 1.008 -4.111229 4.768350 -4.028988 7 H 1.0000 0 1.008 -6.190311 2.355421 -4.652908 8 C 6.0000 0 12.011 2.125754 1.386512 2.225079 9 C 6.0000 0 12.011 2.691280 3.917590 2.338251 10 C 6.0000 0 12.011 -0.723765 4.768966 -0.445236 11 N 7.0000 0 14.007 1.214053 5.613749 0.961642 12 C 6.0000 0 12.011 1.755041 8.286032 1.162265 13 H 1.0000 0 1.008 -1.777922 6.249873 -1.380587 14 H 1.0000 0 1.008 3.294614 0.094892 3.302760 15 H 1.0000 0 1.008 4.189973 4.723786 3.459167 16 C 6.0000 0 12.011 4.334532 8.990585 0.198058 17 H 1.0000 0 1.008 1.564116 8.867322 3.137356 18 H 1.0000 0 1.008 0.303828 9.286293 0.090570 19 C 6.0000 0 12.011 5.817976 10.703227 1.515509 20 C 6.0000 0 12.011 8.168611 11.411359 0.601609 21 C 6.0000 0 12.011 9.072596 10.385504 -1.629027 22 C 6.0000 0 12.011 7.605265 8.661432 -2.951238 23 C 6.0000 0 12.011 5.251938 7.973338 -2.044207 24 H 1.0000 0 1.008 4.121208 6.617909 -3.085416 25 H 1.0000 0 1.008 5.127205 11.492405 3.276859 26 H 1.0000 0 1.008 9.308295 12.748829 1.654933 27 H 1.0000 0 1.008 10.912516 10.930138 -2.343885 28 H 1.0000 0 1.008 8.301406 7.846105 -4.696025 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079439926069 0.00000000 0.00000000 C 1 2 0 1.439843976598 119.29854753 0.00000000 C 3 1 2 1.464871437994 119.44960809 2.06860836 O 4 3 1 1.237166293084 120.47663615 9.27258673 N 4 3 1 1.350567958571 119.41978290 191.14151304 H 6 4 3 1.003516431394 124.12095581 357.55654423 H 6 4 3 1.005735076114 117.73098118 187.21249912 C 1 2 3 1.381708695439 122.40212037 181.24750804 C 9 1 2 1.373720154867 121.81286453 179.20868246 C 3 1 2 1.366635458414 117.88621079 180.27258274 N 11 3 1 1.343745801040 122.98782268 0.98497378 C 12 11 3 1.446698842858 121.12164120 181.86476164 H 11 3 1 1.081803929005 123.04111032 182.56651125 H 9 1 2 1.083962430755 120.31165653 359.36134932 H 10 9 1 1.078338638880 124.74603613 178.60109609 C 13 12 11 1.504191692117 113.38831517 240.92193143 H 13 12 11 1.094173477376 109.06399828 118.29011756 H 13 12 11 1.091577391664 107.25614585 2.55816852 C 17 13 12 1.386951606281 120.33651770 222.17000364 C 20 17 13 1.386217031562 120.60798608 181.73122111 C 21 20 17 1.384514642131 120.09865220 359.18999473 C 22 21 20 1.387385917009 119.63246478 0.47731035 C 23 22 21 1.383403835141 120.12700241 0.00000000 H 24 23 22 1.084471683820 119.63591811 180.27842286 H 20 17 13 1.084789960111 119.52002826 1.73712517 H 21 20 17 1.084128543221 119.75485402 180.14098570 H 22 21 20 1.083580588986 120.25246060 180.24076927 H 23 22 21 1.083671014968 120.08252895 180.16502460 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039845838290 0.00000000 0.00000000 C 1 2 0 2.720910791347 119.29854753 0.00000000 C 3 1 2 2.768205839212 119.44960809 2.06860836 O 4 3 1 2.337905476047 120.47663615 9.27258673 N 4 3 1 2.552203566948 119.41978290 191.14151304 H 6 4 3 1.896371226224 124.12095581 357.55654423 H 6 4 3 1.900563857134 117.73098118 187.21249912 C 1 2 3 2.611051031238 122.40212037 181.24750804 C 9 1 2 2.595954877346 121.81286453 179.20868246 C 3 1 2 2.582566741309 117.88621079 180.27258274 N 11 3 1 2.539311557573 122.98782268 0.98497378 C 12 11 3 2.733864611262 121.12164120 181.86476164 H 11 3 1 2.044313156420 123.04111032 182.56651125 H 9 1 2 2.048392133586 120.31165653 359.36134932 H 10 9 1 2.037764707110 124.74603613 178.60109609 C 13 12 11 2.842510351021 113.38831517 240.92193143 H 13 12 11 2.067688215241 109.06399828 118.29011756 H 13 12 11 2.062782324225 107.25614585 2.55816852 C 17 13 12 2.620958696874 120.33651770 222.17000364 C 20 17 13 2.619570551829 120.60798608 181.73122111 C 21 20 17 2.616353502032 120.09865220 359.18999473 C 22 21 20 2.621779425207 119.63246478 0.47731035 C 23 22 21 2.614254381032 120.12700241 0.00000000 H 24 23 22 2.049354482413 119.63591811 180.27842286 H 20 17 13 2.049955937438 119.52002826 1.73712517 H 21 20 17 2.048706040654 119.75485402 180.14098570 H 22 21 20 2.047670557216 120.25246060 180.24076927 H 23 22 21 2.047841437558 120.08252895 180.16502460 ************************************************************ * 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 ... 7.810e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.109 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33451 ( 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 ... 33451 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.49 (52.85%) Average number of basis functions per batch ... 304.43 (53.04%) Average number of large shells per batch ... 86.03 (71.40%) Average number of large basis fcns per batch ... 221.88 (72.88%) Maximum spatial batch extension ... 16.84, 15.70, 17.73 au Average spatial batch extension ... 0.40, 0.36, 0.45 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12227 ( 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 ... 12227 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.70 (55.13%) Average number of basis functions per batch ... 318.37 (55.47%) Average number of large shells per batch ... 91.19 (72.54%) Average number of large basis fcns per batch ... 236.89 (74.41%) Maximum spatial batch extension ... 16.10, 13.27, 17.10 au Average spatial batch extension ... 0.60, 0.44, 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15442 ( 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 ... 15442 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 125.15 (54.89%) Average number of basis functions per batch ... 316.79 (55.19%) Average number of large shells per batch ... 91.03 (72.74%) Average number of large basis fcns per batch ... 235.76 (74.42%) Maximum spatial batch extension ... 14.32, 14.49, 19.48 au Average spatial batch extension ... 0.55, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29150 ( 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 ... 29150 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 121.47 (53.27%) Average number of basis functions per batch ... 307.60 (53.59%) Average number of large shells per batch ... 86.83 (71.49%) Average number of large basis fcns per batch ... 223.90 (72.79%) Maximum spatial batch extension ... 16.12, 13.96, 18.66 au Average spatial batch extension ... 0.42, 0.35, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.610 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 929 GEPOL Volume ... 1751.1196 GEPOL Surface-area ... 907.2011 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7124773735 0.000000000000 0.01218205 0.00006996 0.0167515 0.015225386 1 -686.7157991093 -0.003321735817 0.01657502 0.00010309 0.0150551 0.013705567 2 -686.7206863254 -0.004887216036 0.02360727 0.00017313 0.0120418 0.011083213 3 -686.7266978385 -0.006011513082 0.03490595 0.00027521 0.0072395 0.006696313 *** 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 -686.73016485 -0.0034670117 0.000300 0.000300 0.001036 0.000012 *** Restarting incremental Fock matrix formation *** 5 -686.73017163 -0.0000067844 0.000157 0.002585 0.001634 0.000013 6 -686.73017093 0.0000007044 0.000186 0.000399 0.000719 0.000004 7 -686.73017336 -0.0000024325 0.000063 0.001097 0.000419 0.000003 8 -686.73017333 0.0000000356 0.000070 0.000277 0.000223 0.000002 9 -686.73017366 -0.0000003364 0.000018 0.000426 0.000149 0.000001 10 -686.73017365 0.0000000162 0.000021 0.000089 0.000040 0.000000 11 -686.73017371 -0.0000000605 0.000006 0.000092 0.000073 0.000000 12 -686.73017374 -0.0000000276 0.000009 0.000015 0.000056 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127555 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127555 Total number of batches ... 2007 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.98 (49.55%) Average number of basis functions per batch ... 284.23 (49.52%) Average number of large shells per batch ... 79.01 (69.93%) Average number of large basis fcns per batch ... 201.91 (71.04%) Maximum spatial batch extension ... 14.66, 14.66, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000326902 Integrated number of electrons ... 113.000052713 Previous integrated no of electrons ... 112.995213915 Old exchange energy = -10.865140111 Eh New exchange energy = -10.865090818 Eh Exchange energy change after final integration = 0.000049293 Eh Total energy after final integration = -686.730451351 Eh Final COS-X integration done in = 13.977 sec Total Energy : -686.73045135 Eh -18686.88560 eV Last Energy change ... -6.2288e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758847 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008847 Total SCF time: 0 days 0 hours 2 min 5 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730451351212 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000963805 -0.000021752 0.002154994 2 H : -0.000239079 0.000120525 -0.000475823 3 C : -0.001660138 -0.000401712 -0.001784932 4 C : 0.000522886 0.001688395 0.001831304 5 O : -0.000489576 -0.000803471 -0.000751431 6 N : 0.000135895 -0.000592898 -0.000638094 7 H : -0.000818182 0.000135005 -0.000354952 8 H : 0.000073894 0.000153985 0.000412390 9 C : -0.001168023 -0.001322094 -0.000423254 10 C : 0.001205142 0.002081866 -0.000288967 11 C : 0.002029270 -0.000117661 0.001475562 12 N : -0.001116602 -0.000753040 -0.001509043 13 C : 0.000203593 -0.000090134 0.000470140 14 H : 0.000058939 0.000274553 0.000481458 15 H : 0.000255281 -0.000105176 -0.000353501 16 H : -0.000328033 0.000058589 0.000526339 17 C : 0.000425757 0.000974590 0.001016582 18 H : -0.000119814 -0.000025449 0.000003172 19 H : -0.000020485 -0.000035641 -0.000145758 20 C : 0.000119513 -0.000445613 -0.000268303 21 C : -0.000010840 -0.000111415 -0.000339808 22 C : 0.000191432 0.000173149 0.000541435 23 C : -0.000463452 -0.000451280 -0.000218774 24 C : -0.000188560 0.000251717 -0.000183870 25 H : -0.000049354 -0.000124426 0.000050914 26 H : -0.000055414 -0.000006238 0.000002569 27 H : 0.000034299 -0.000044183 0.000006139 28 H : -0.000085746 -0.000009591 -0.000141005 29 H : -0.000009456 0.000017677 0.000052822 Difference to translation invariance: : -0.0006030494 0.0004682795 0.0011483052 Norm of the cartesian gradient ... 0.0067864644 RMS gradient ... 0.0007275854 MAX gradient ... 0.0021549942 ------- TIMINGS ------- Total SCF gradient time ... 25.633 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 1.0%) RI-J Coulomb gradient .... 2.148 sec ( 8.4%) COSX gradient .... 14.060 sec ( 54.9%) XC gradient .... 5.938 sec ( 23.2%) CPCM gradient .... 2.050 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.020 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730451351 Eh Current gradient norm .... 0.006786464 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 .... 0.978834047 Lowest eigenvalues of augmented Hessian: -0.000153870 0.001135731 0.002975210 0.006668777 0.014384769 Length of the computed step .... 0.209080983 The final length of the internal step .... 0.209080983 Converting the step to cartesian space: Initial RMS(Int)= 0.0173036653 Transforming coordinates: Iter 0: RMS(Cart)= 0.0582165802 RMS(Int)= 1.3715812677 Iter 1: RMS(Cart)= 0.0012284972 RMS(Int)= 0.0006859690 Iter 2: RMS(Cart)= 0.0000748603 RMS(Int)= 0.0000367306 Iter 3: RMS(Cart)= 0.0000050669 RMS(Int)= 0.0000032785 Iter 4: RMS(Cart)= 0.0000003650 RMS(Int)= 0.0000002242 Iter 5: RMS(Cart)= 0.0000000278 RMS(Int)= 0.0000000183 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0153371181 0.0000050000 NO RMS gradient 0.0004501998 0.0001000000 NO MAX gradient 0.0021044718 0.0003000000 NO RMS step 0.0173036653 0.0020000000 NO MAX step 0.0853708209 0.0040000000 NO ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.58 Max(Dihed) 4.89 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(H 1,C 0) 1.0794 -0.000024 0.0003 1.0797 2. B(C 2,C 0) 1.4398 0.000919 -0.0018 1.4381 3. B(C 3,C 2) 1.4649 0.000070 0.0011 1.4660 4. B(O 4,C 3) 1.2372 0.000879 -0.0007 1.2365 5. B(N 5,C 3) 1.3506 0.000427 -0.0011 1.3495 6. B(H 6,N 5) 1.0035 -0.000074 0.0000 1.0035 7. B(H 7,N 5) 1.0057 -0.000291 0.0004 1.0062 8. B(C 8,C 0) 1.3817 -0.000523 0.0020 1.3837 9. B(C 9,C 8) 1.3737 0.001408 -0.0025 1.3712 10. B(C 10,C 2) 1.3666 0.000608 -0.0009 1.3658 11. B(N 11,C 10) 1.3437 -0.001201 0.0023 1.3460 12. B(N 11,C 9) 1.3955 -0.000470 0.0011 1.3966 13. B(C 12,N 11) 1.4467 0.000111 -0.0007 1.4460 14. B(H 13,C 10) 1.0818 -0.000057 0.0007 1.0825 15. B(H 14,C 8) 1.0840 0.000026 -0.0000 1.0840 16. B(H 15,C 9) 1.0783 0.000059 0.0001 1.0784 17. B(C 16,C 12) 1.5042 -0.000071 -0.0003 1.5039 18. B(H 17,C 12) 1.0942 -0.000054 0.0008 1.0950 19. B(H 18,C 12) 1.0916 0.000106 0.0002 1.0918 20. B(C 19,C 16) 1.3870 -0.000539 0.0007 1.3876 21. B(C 20,C 19) 1.3862 0.000053 -0.0004 1.3858 22. B(C 21,C 20) 1.3845 -0.000182 -0.0001 1.3844 23. B(C 22,C 21) 1.3874 0.000251 -0.0005 1.3868 24. B(C 23,C 22) 1.3834 -0.000368 0.0007 1.3841 25. B(C 23,C 16) 1.3905 0.000020 -0.0005 1.3899 26. B(H 24,C 23) 1.0845 0.000085 0.0001 1.0846 27. B(H 25,C 19) 1.0848 0.000005 -0.0001 1.0847 28. B(H 26,C 20) 1.0841 -0.000008 0.0001 1.0842 29. B(H 27,C 21) 1.0836 -0.000018 0.0001 1.0837 30. B(H 28,C 22) 1.0837 -0.000042 0.0001 1.0838 31. A(H 1,C 0,C 2) 119.30 -0.000652 0.21 119.51 32. A(C 2,C 0,C 8) 118.29 0.000321 -0.12 118.17 33. A(H 1,C 0,C 8) 122.40 0.000326 -0.15 122.25 34. A(C 0,C 2,C 10) 117.89 -0.001110 0.23 118.12 35. A(C 0,C 2,C 3) 119.45 -0.000335 0.11 119.56 36. A(C 3,C 2,C 10) 122.64 0.001444 -0.39 122.24 37. A(C 2,C 3,O 4) 120.48 -0.000226 0.15 120.62 38. A(O 4,C 3,N 5) 120.08 -0.001893 0.13 120.21 39. A(C 2,C 3,N 5) 119.42 0.002104 -0.41 119.01 40. A(C 3,N 5,H 7) 117.73 -0.000668 -0.19 117.54 41. A(C 3,N 5,H 6) 124.12 0.001142 -0.58 123.54 42. A(H 6,N 5,H 7) 117.48 -0.000495 -0.18 117.29 43. A(C 0,C 8,H 14) 120.31 -0.000104 0.15 120.46 44. A(C 9,C 8,H 14) 117.88 -0.000017 -0.10 117.77 45. A(C 0,C 8,C 9) 121.81 0.000120 -0.05 121.76 46. A(C 8,C 9,N 11) 118.84 -0.000594 0.10 118.93 47. A(N 11,C 9,H 15) 116.40 0.000306 -0.31 116.09 48. A(C 8,C 9,H 15) 124.75 0.000284 -0.01 124.73 49. A(C 2,C 10,N 11) 122.99 0.000876 -0.23 122.76 50. A(N 11,C 10,H 13) 113.95 -0.000815 0.12 114.08 51. A(C 2,C 10,H 13) 123.04 -0.000063 0.04 123.09 52. A(C 10,N 11,C 12) 121.12 0.000319 -0.24 120.88 53. A(C 9,N 11,C 12) 118.66 -0.000706 0.10 118.76 54. A(C 9,N 11,C 10) 120.18 0.000386 -0.05 120.13 55. A(H 17,C 12,H 18) 107.16 -0.000058 -0.07 107.09 56. A(C 16,C 12,H 18) 110.00 0.000201 0.16 110.15 57. A(N 11,C 12,H 18) 107.26 0.000129 0.31 107.57 58. A(C 16,C 12,H 17) 109.76 0.000362 -0.26 109.50 59. A(N 11,C 12,H 17) 109.06 0.000286 -0.36 108.71 60. A(N 11,C 12,C 16) 113.39 -0.000885 0.22 113.61 61. A(C 12,C 16,C 19) 120.34 0.001214 -0.34 119.99 62. A(C 19,C 16,C 23) 118.97 0.000131 0.00 118.97 63. A(C 12,C 16,C 23) 120.69 -0.001344 0.34 121.03 64. A(C 20,C 19,H 25) 119.87 0.000139 -0.00 119.87 65. A(C 16,C 19,H 25) 119.52 -0.000030 0.01 119.53 66. A(C 16,C 19,C 20) 120.61 -0.000110 -0.01 120.59 67. A(C 21,C 20,H 26) 120.14 -0.000035 0.02 120.16 68. A(C 19,C 20,H 26) 119.75 -0.000037 -0.06 119.70 69. A(C 19,C 20,C 21) 120.10 0.000071 0.03 120.13 70. A(C 22,C 21,H 27) 120.11 -0.000089 0.04 120.15 71. A(C 20,C 21,H 27) 120.25 0.000109 -0.02 120.23 72. A(C 20,C 21,C 22) 119.63 -0.000020 -0.02 119.61 73. A(C 23,C 22,H 28) 119.79 0.000138 -0.04 119.75 74. A(C 21,C 22,H 28) 120.08 0.000032 0.02 120.10 75. A(C 21,C 22,C 23) 120.13 -0.000169 0.03 120.15 76. A(C 22,C 23,H 24) 119.64 -0.000041 0.16 119.79 77. A(C 16,C 23,H 24) 119.80 -0.000057 -0.14 119.66 78. A(C 16,C 23,C 22) 120.56 0.000096 -0.03 120.54 79. D(C 10,C 2,C 0,C 8) -0.92 -0.000125 0.23 -0.69 80. D(C 3,C 2,C 0,C 8) -179.13 -0.000141 -0.26 -179.39 81. D(C 3,C 2,C 0,H 1) 2.07 0.000127 -1.86 0.21 82. D(C 10,C 2,C 0,H 1) -179.73 0.000143 -1.37 -181.10 83. D(N 5,C 3,C 2,C 10) 13.03 0.000246 -4.81 8.22 84. D(O 4,C 3,C 2,C 10) -168.84 -0.000287 -4.89 -173.73 85. D(N 5,C 3,C 2,C 0) -168.86 0.000213 -4.30 -173.16 86. D(O 4,C 3,C 2,C 0) 9.27 -0.000320 -4.38 4.89 87. D(H 7,N 5,C 3,O 4) 9.07 0.000349 -1.80 7.28 88. D(H 6,N 5,C 3,O 4) 179.42 0.000139 1.22 180.64 89. D(H 7,N 5,C 3,C 2) -172.79 -0.000150 -1.84 -174.63 90. D(H 6,N 5,C 3,C 2) -2.44 -0.000361 1.18 -1.26 91. D(C 9,C 8,C 0,C 2) 0.44 0.000148 -0.39 0.06 92. D(C 9,C 8,C 0,H 1) 179.21 -0.000141 1.22 180.43 93. D(H 14,C 8,C 0,H 1) -0.64 -0.000039 1.19 0.55 94. D(H 14,C 8,C 0,C 2) -179.40 0.000251 -0.42 -179.82 95. D(H 15,C 9,C 8,H 14) -1.55 -0.000397 1.99 0.44 96. D(N 11,C 9,C 8,H 14) 179.88 -0.000179 0.40 180.28 97. D(N 11,C 9,C 8,C 0) 0.03 -0.000079 0.37 0.39 98. D(H 15,C 9,C 8,C 0) 178.60 -0.000297 1.96 180.56 99. D(H 13,C 10,C 2,C 3) 0.71 0.000151 0.06 0.77 100. D(H 13,C 10,C 2,C 0) -177.43 0.000171 -0.47 -177.91 101. D(N 11,C 10,C 2,C 3) 179.13 0.000038 0.52 179.64 102. D(N 11,C 10,C 2,C 0) 0.98 0.000058 -0.01 0.97 103. D(C 9,N 11,C 10,H 13) 178.03 -0.000096 0.39 178.41 104. D(C 9,N 11,C 10,C 2) -0.52 -0.000001 -0.03 -0.55 105. D(C 12,N 11,C 9,H 15) -1.03 0.000188 -2.81 -3.85 106. D(C 12,N 11,C 9,C 8) 177.66 -0.000011 -1.36 176.30 107. D(C 10,N 11,C 9,H 15) -178.70 0.000199 -1.58 -180.29 108. D(C 12,N 11,C 10,C 2) -178.14 0.000035 1.22 -176.92 109. D(C 10,N 11,C 9,C 8) -0.01 -0.000000 -0.13 -0.14 110. D(C 12,N 11,C 10,H 13) 0.41 -0.000060 1.63 2.05 111. D(H 18,C 12,N 11,C 10) 2.56 -0.000199 -1.17 1.39 112. D(H 18,C 12,N 11,C 9) -175.09 -0.000189 0.07 -175.01 113. D(H 17,C 12,N 11,C 10) 118.29 -0.000052 -1.27 117.02 114. D(H 17,C 12,N 11,C 9) -59.36 -0.000042 -0.02 -59.38 115. D(C 16,C 12,N 11,C 10) -119.08 0.000016 -1.72 -120.80 116. D(C 16,C 12,N 11,C 9) 63.27 0.000027 -0.48 62.80 117. D(C 23,C 16,C 12,H 18) -76.80 0.000113 -1.17 -77.97 118. D(C 23,C 16,C 12,H 17) 165.53 -0.000153 -1.01 164.52 119. D(C 23,C 16,C 12,N 11) 43.29 -0.000173 -0.50 42.79 120. D(C 19,C 16,C 12,H 18) 102.08 0.000202 -1.37 100.71 121. D(C 19,C 16,C 12,H 17) -15.59 -0.000065 -1.21 -16.80 122. D(C 19,C 16,C 12,N 11) -137.83 -0.000084 -0.70 -138.53 123. D(H 25,C 19,C 16,C 23) -179.36 -0.000037 -0.25 -179.61 124. D(H 25,C 19,C 16,C 12) 1.74 -0.000108 -0.07 1.66 125. D(C 20,C 19,C 16,C 23) 0.63 -0.000009 -0.18 0.46 126. D(C 20,C 19,C 16,C 12) -178.27 -0.000079 0.00 -178.27 127. D(H 26,C 20,C 19,H 25) 0.14 0.000017 0.18 0.32 128. D(H 26,C 20,C 19,C 16) -179.86 -0.000012 0.10 -179.76 129. D(C 21,C 20,C 19,H 25) 179.18 -0.000030 0.15 179.33 130. D(C 21,C 20,C 19,C 16) -0.81 -0.000059 0.07 -0.74 131. D(H 27,C 21,C 20,H 26) -0.71 -0.000037 0.03 -0.68 132. D(H 27,C 21,C 20,C 19) -179.76 0.000010 0.06 -179.70 133. D(C 22,C 21,C 20,H 26) 179.52 0.000017 0.04 179.56 134. D(C 22,C 21,C 20,C 19) 0.48 0.000063 0.07 0.55 135. D(H 28,C 22,C 21,H 27) 0.40 0.000070 -0.17 0.23 136. D(H 28,C 22,C 21,C 20) -179.83 0.000017 -0.18 -180.01 137. D(C 23,C 22,C 21,H 27) -179.74 0.000053 -0.10 -179.84 138. D(C 23,C 22,C 21,C 20) 0.02 -0.000001 -0.11 -0.09 139. D(H 24,C 23,C 16,C 12) -1.71 0.000016 0.16 -1.55 140. D(C 22,C 23,C 16,C 19) -0.13 0.000071 0.14 0.01 141. D(C 22,C 23,C 16,C 12) 178.77 0.000171 -0.06 178.70 142. D(H 24,C 23,C 22,H 28) 0.13 0.000069 -0.11 0.02 143. D(H 24,C 23,C 22,C 21) -179.72 0.000087 -0.18 -179.90 144. D(C 16,C 23,C 22,H 28) 179.66 -0.000085 0.07 179.73 145. D(C 16,C 23,C 22,C 21) -0.19 -0.000068 0.00 -0.19 146. D(H 24,C 23,C 16,C 19) 179.40 -0.000084 0.36 179.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.061855 0.245744 0.420862 H -0.195379 -0.802456 0.391611 C -0.719479 1.188552 -0.333553 C -1.856817 0.714378 -1.127786 O -2.205641 -0.471125 -1.084621 N -2.496358 1.582098 -1.939613 H -2.254524 2.552291 -2.025239 H -3.324124 1.262255 -2.413848 C 1.121221 0.725838 1.170595 C 1.433069 2.060555 1.207033 C -0.383341 2.510221 -0.258372 N 0.654092 2.957583 0.473191 C 0.935047 4.372176 0.577738 H -0.935869 3.290782 -0.765631 H 1.735883 0.047366 1.750967 H 2.250656 2.487012 1.766181 C 2.304668 4.752111 0.086329 H 0.824977 4.675682 1.624074 H 0.170200 4.903142 0.007563 C 3.062414 5.677037 0.790483 C 4.311094 6.062976 0.329760 C 4.822076 5.515147 -0.834432 C 4.072349 4.587370 -1.541870 C 2.821376 4.210489 -1.084826 H 2.240561 3.483421 -1.641900 H 2.670687 6.100899 1.708913 H 4.892526 6.783805 0.893617 H 5.800413 5.812077 -1.193643 H 4.464578 4.153715 -2.454405 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.116889 0.464389 0.795314 1 H 1.0000 0 1.008 -0.369213 -1.516422 0.740037 2 C 6.0000 0 12.011 -1.359618 2.246037 -0.630323 3 C 6.0000 0 12.011 -3.508875 1.349978 -2.131206 4 O 8.0000 0 15.999 -4.168057 -0.890298 -2.049636 5 N 7.0000 0 14.007 -4.717433 2.989732 -3.665338 6 H 1.0000 0 1.008 -4.260433 4.823131 -3.827146 7 H 1.0000 0 1.008 -6.281685 2.385316 -4.561512 8 C 6.0000 0 12.011 2.118800 1.371635 2.212104 9 C 6.0000 0 12.011 2.708109 3.893885 2.280962 10 C 6.0000 0 12.011 -0.724409 4.743630 -0.488252 11 N 7.0000 0 14.007 1.236054 5.589022 0.894201 12 C 6.0000 0 12.011 1.766984 8.262215 1.091767 13 H 1.0000 0 1.008 -1.768536 6.218677 -1.446833 14 H 1.0000 0 1.008 3.280343 0.089508 3.308849 15 H 1.0000 0 1.008 4.253123 4.699772 3.337597 16 C 6.0000 0 12.011 4.355192 8.980189 0.163139 17 H 1.0000 0 1.008 1.558982 8.835758 3.069056 18 H 1.0000 0 1.008 0.321631 9.265595 0.014293 19 C 6.0000 0 12.011 5.787123 10.728046 1.493797 20 C 6.0000 0 12.011 8.146786 11.457365 0.623157 21 C 6.0000 0 12.011 9.112402 10.422117 -1.576848 22 C 6.0000 0 12.011 7.695625 8.668873 -2.913711 23 C 6.0000 0 12.011 5.331628 7.956671 -2.050024 24 H 1.0000 0 1.008 4.234046 6.582712 -3.102741 25 H 1.0000 0 1.008 5.046866 11.529028 3.229377 26 H 1.0000 0 1.008 9.245534 12.819533 1.688691 27 H 1.0000 0 1.008 10.961193 10.983234 -2.255658 28 H 1.0000 0 1.008 8.436830 7.849383 -4.638153 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079698254087 0.00000000 0.00000000 C 1 2 0 1.438231884009 119.52266326 0.00000000 C 3 1 2 1.466009732600 119.57839898 0.21529261 O 4 3 1 1.236510698749 120.66701974 4.90481199 N 4 3 1 1.349450501994 119.05305754 186.83846457 H 6 4 3 1.003538605287 123.97107128 358.69543378 H 6 4 3 1.006178479683 117.97182077 185.39281178 C 1 2 3 1.383779574187 122.26887947 179.59730510 C 9 1 2 1.371147990735 121.75176554 180.44028251 C 3 1 2 1.365814987110 118.14928662 178.90828329 N 11 3 1 1.345950173601 122.76856004 0.97854656 C 12 11 3 1.446008276865 120.94489789 183.07843829 H 11 3 1 1.082531754885 123.11615073 182.10145302 H 9 1 2 1.083958621814 120.46712814 0.55582098 H 10 9 1 1.078405817574 124.83063547 180.54966293 C 13 12 11 1.503893290309 113.60762798 239.20029945 H 13 12 11 1.095011544924 108.70562635 117.02371155 H 13 12 11 1.091794859136 107.57096372 1.39149324 C 17 13 12 1.387623396261 119.99332448 221.46771903 C 20 17 13 1.385791009878 120.59523068 181.73597517 C 21 20 17 1.384400094965 120.12940630 359.26446407 C 22 21 20 1.386840858675 119.61441275 0.55091341 C 23 22 21 1.384146488974 120.15258547 359.90788289 H 24 23 22 1.084576064433 119.79701163 180.08395029 H 20 17 13 1.084721959574 119.53230752 1.66609082 H 21 20 17 1.084246818371 119.69958945 180.24454680 H 22 21 20 1.083671864345 120.23483170 180.30232897 H 23 22 21 1.083799407420 120.10146636 179.98157735 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.040334007497 0.00000000 0.00000000 C 1 2 0 2.717864377850 119.52266326 0.00000000 C 3 1 2 2.770356904277 119.57839898 0.21529261 O 4 3 1 2.336666582299 120.66701974 4.90481199 N 4 3 1 2.550091880051 119.05305754 186.83846457 H 6 4 3 1.896413128810 123.97107128 358.69543378 H 6 4 3 1.901401768446 117.97182077 185.39281178 C 1 2 3 2.614964424928 122.26887947 179.59730510 C 9 1 2 2.591094191565 121.75176554 180.44028251 C 3 1 2 2.581016275243 118.14928662 178.90828329 N 11 3 1 2.543477218010 122.76856004 0.97854656 C 12 11 3 2.732559630658 120.94489789 183.07843829 H 11 3 1 2.045688548006 123.11615073 182.10145302 H 9 1 2 2.048384935732 120.46712814 0.55582098 H 10 9 1 2.037891656442 124.83063547 180.54966293 C 13 12 11 2.841946453326 113.60762798 239.20029945 H 13 12 11 2.069271933389 108.70562635 117.02371155 H 13 12 11 2.063193278191 107.57096372 1.39149324 C 17 13 12 2.622228195956 119.99332448 221.46771903 C 20 17 13 2.618765487519 120.59523068 181.73597517 C 21 20 17 2.616137039259 120.12940630 359.26446407 C 22 21 20 2.620749414229 119.61441275 0.55091341 C 23 22 21 2.615657793389 120.15258547 359.90788289 H 24 23 22 2.049551733185 119.79701163 180.08395029 H 20 17 13 2.049827435046 119.53230752 1.66609082 H 21 20 17 2.048929548296 119.69958945 180.24454680 H 22 21 20 2.047843042648 120.23483170 180.30232897 H 23 22 21 2.048084064130 120.10146636 179.98157735 ************************************************************ * 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 ... 7.794e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33457 ( 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 ... 33457 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1154 Average number of shells per batch ... 120.06 (52.66%) Average number of basis functions per batch ... 303.42 (52.86%) Average number of large shells per batch ... 85.75 (71.43%) Average number of large basis fcns per batch ... 221.70 (73.07%) Maximum spatial batch extension ... 17.44, 15.70, 17.71 au Average spatial batch extension ... 0.41, 0.34, 0.48 au Time for grid setup = 0.182 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12229 ( 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 ... 12229 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.78 (55.17%) Average number of basis functions per batch ... 318.07 (55.41%) Average number of large shells per batch ... 90.96 (72.32%) Average number of large basis fcns per batch ... 236.15 (74.24%) Maximum spatial batch extension ... 13.24, 13.27, 18.63 au Average spatial batch extension ... 0.57, 0.44, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15452 ( 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 ... 15452 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.94 (54.87%) Average number of large shells per batch ... 89.94 (72.37%) Average number of large basis fcns per batch ... 232.36 (73.78%) Maximum spatial batch extension ... 13.10, 14.50, 19.50 au Average spatial batch extension ... 0.55, 0.42, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29160 ( 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 ... 29160 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1006 Average number of shells per batch ... 120.33 (52.78%) Average number of basis functions per batch ... 304.83 (53.11%) Average number of large shells per batch ... 86.12 (71.57%) Average number of large basis fcns per batch ... 222.32 (72.93%) Maximum spatial batch extension ... 16.72, 14.86, 19.81 au Average spatial batch extension ... 0.43, 0.36, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.614 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 937 GEPOL Volume ... 1748.4009 GEPOL Surface-area ... 907.1697 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7217032503 0.000000000000 0.00307513 0.00003470 0.0106642 0.009477941 1 -686.7228896160 -0.001186365670 0.00485117 0.00005617 0.0095993 0.008561187 2 -686.7248064896 -0.001916873584 0.00774275 0.00009002 0.0076786 0.006859158 3 -686.7270210873 -0.002214597731 0.01204940 0.00013765 0.0046086 0.004114676 *** 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 -686.72827536 -0.0012542699 0.000162 0.000162 0.000788 0.000005 *** Restarting incremental Fock matrix formation *** 5 -686.72827637 -0.0000010129 0.000106 0.001763 0.000426 0.000004 6 -686.72827622 0.0000001501 0.000116 0.000934 0.000772 0.000003 7 -686.72827701 -0.0000007897 0.000025 0.000656 0.000175 0.000002 8 -686.72827703 -0.0000000252 0.000035 0.000441 0.000078 0.000001 9 -686.72827711 -0.0000000782 0.000011 0.000091 0.000095 0.000000 10 -686.72827712 -0.0000000030 0.000008 0.000032 0.000034 0.000000 11 -686.72827712 -0.0000000011 0.000003 0.000017 0.000031 0.000000 12 -686.72827711 0.0000000033 0.000003 0.000012 0.000012 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127566 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127566 Total number of batches ... 2007 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.74 (49.45%) Average number of basis functions per batch ... 283.77 (49.44%) Average number of large shells per batch ... 78.82 (69.91%) Average number of large basis fcns per batch ... 201.49 (71.01%) Maximum spatial batch extension ... 14.04, 13.96, 16.16 au Average spatial batch extension ... 0.26, 0.24, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000349318 Integrated number of electrons ... 113.000042814 Previous integrated no of electrons ... 112.996019046 Old exchange energy = -10.864942104 Eh New exchange energy = -10.864913962 Eh Exchange energy change after final integration = 0.000028142 Eh Total energy after final integration = -686.728598282 Eh Final COS-X integration done in = 13.920 sec Total Energy : -686.72859828 Eh -18686.83518 eV Last Energy change ... 8.1816e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758891 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008891 Total SCF time: 0 days 0 hours 2 min 2 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.728598281525 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000459465 0.000272044 0.000327848 2 H : -0.000252184 -0.000136108 0.000127672 3 C : -0.000513007 -0.000272523 -0.001289362 4 C : -0.000862274 0.001962921 0.002825053 5 O : 0.000092621 -0.001082577 -0.001426027 6 N : 0.001117947 -0.000302870 0.000158742 7 H : 0.000192730 0.000383114 0.000019905 8 H : -0.000436408 -0.000078818 0.000250114 9 C : -0.000384108 -0.000257979 0.000376659 10 C : 0.000738139 -0.000161571 -0.000015789 11 C : 0.000563346 0.000108198 0.000097840 12 N : 0.000002522 -0.000804377 0.000311861 13 C : -0.000320334 0.000346179 -0.000932777 14 H : -0.000640708 0.000492960 -0.000463314 15 H : 0.000249649 0.000124644 -0.000036481 16 H : -0.000007484 0.000290705 0.000018959 17 C : 0.000350284 -0.000003533 0.000557635 18 H : 0.000035274 -0.000461621 0.000449825 19 H : -0.000173339 0.000313633 0.000045328 20 C : -0.000190201 0.000096473 0.000498068 21 C : -0.000061009 -0.000445791 -0.000771069 22 C : 0.000053234 0.000301777 0.000536033 23 C : 0.000222756 -0.000137882 -0.000160846 24 C : -0.000265876 0.000098977 -0.000171229 25 H : -0.000584883 -0.000162141 0.000084129 26 H : -0.000246220 0.000048735 0.000012480 27 H : 0.000139106 0.000126008 0.000244123 28 H : 0.000259823 0.000073230 -0.000185601 29 H : 0.000139422 -0.000083493 -0.000271036 Difference to translation invariance: : -0.0003217192 0.0006483124 0.0012187436 Norm of the cartesian gradient ... 0.0052559724 RMS gradient ... 0.0005634994 MAX gradient ... 0.0028250525 ------- TIMINGS ------- Total SCF gradient time ... 25.767 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 0.9%) RI-J Coulomb gradient .... 2.210 sec ( 8.6%) COSX gradient .... 14.076 sec ( 54.6%) XC gradient .... 6.108 sec ( 23.7%) CPCM gradient .... 2.025 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 1.995 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.728598282 Eh Current gradient norm .... 0.005255972 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 .... 0.993393010 Lowest eigenvalues of augmented Hessian: -0.000153048 0.001379158 0.004742446 0.006959974 0.014376371 Length of the computed step .... 0.115525327 The final length of the internal step .... 0.115525327 Converting the step to cartesian space: Initial RMS(Int)= 0.0095609441 Transforming coordinates: Iter 0: RMS(Cart)= 0.0322195709 RMS(Int)= 1.1608665296 Iter 1: RMS(Cart)= 0.0003812508 RMS(Int)= 0.0001759180 Iter 2: RMS(Cart)= 0.0000093936 RMS(Int)= 0.0000040589 Iter 3: RMS(Cart)= 0.0000002704 RMS(Int)= 0.0000001540 Iter 4: RMS(Cart)= 0.0000000081 RMS(Int)= 0.0000000046 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0018530697 0.0000050000 NO RMS gradient 0.0003745246 0.0001000000 NO MAX gradient 0.0014411495 0.0003000000 NO RMS step 0.0095609441 0.0020000000 NO MAX step 0.0395125676 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.26 Max(Dihed) 2.26 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(H 1,C 0) 1.0797 0.000209 -0.0003 1.0794 2. B(C 2,C 0) 1.4382 0.000566 -0.0002 1.4380 3. B(C 3,C 2) 1.4660 -0.001204 0.0010 1.4670 4. B(O 4,C 3) 1.2365 0.000998 -0.0002 1.2363 5. B(N 5,C 3) 1.3495 -0.000691 0.0006 1.3500 6. B(H 6,N 5) 1.0035 0.000373 -0.0001 1.0034 7. B(H 7,N 5) 1.0062 0.000289 -0.0002 1.0060 8. B(C 8,C 0) 1.3838 0.000264 -0.0006 1.3832 9. B(C 9,C 8) 1.3711 0.000146 0.0003 1.3715 10. B(C 10,C 2) 1.3658 -0.000378 0.0004 1.3662 11. B(N 11,C 10) 1.3460 -0.000551 0.0004 1.3464 12. B(N 11,C 9) 1.3964 0.000175 -0.0003 1.3961 13. B(C 12,N 11) 1.4460 -0.000177 0.0005 1.4465 14. B(H 13,C 10) 1.0825 0.000900 -0.0011 1.0815 15. B(H 14,C 8) 1.0840 0.000038 -0.0000 1.0839 16. B(H 15,C 9) 1.0784 0.000094 -0.0001 1.0783 17. B(C 16,C 12) 1.5039 -0.000280 0.0004 1.5043 18. B(H 17,C 12) 1.0950 0.000235 -0.0006 1.0944 19. B(H 18,C 12) 1.0918 0.000286 -0.0005 1.0913 20. B(C 19,C 16) 1.3876 -0.000251 0.0003 1.3879 21. B(C 20,C 19) 1.3858 0.000253 0.0001 1.3859 22. B(C 21,C 20) 1.3844 -0.000018 0.0002 1.3846 23. B(C 22,C 21) 1.3868 0.000468 -0.0001 1.3868 24. B(C 23,C 22) 1.3841 0.000598 -0.0003 1.3838 25. B(C 23,C 16) 1.3899 0.000137 0.0001 1.3901 26. B(H 24,C 23) 1.0846 0.000389 -0.0003 1.0843 27. B(H 25,C 19) 1.0847 0.000105 -0.0001 1.0846 28. B(H 26,C 20) 1.0842 0.000275 -0.0002 1.0840 29. B(H 27,C 21) 1.0837 0.000319 -0.0002 1.0834 30. B(H 28,C 22) 1.0838 0.000325 -0.0003 1.0835 31. A(H 1,C 0,C 2) 119.52 -0.000081 0.08 119.60 32. A(C 2,C 0,C 8) 118.21 0.000002 0.02 118.23 33. A(H 1,C 0,C 8) 122.27 0.000078 0.02 122.29 34. A(C 0,C 2,C 10) 118.15 0.000084 -0.03 118.12 35. A(C 0,C 2,C 3) 119.58 0.001316 -0.20 119.38 36. A(C 3,C 2,C 10) 122.26 -0.001401 0.26 122.51 37. A(C 2,C 3,O 4) 120.67 0.001441 -0.20 120.47 38. A(O 4,C 3,N 5) 120.25 -0.000131 0.09 120.34 39. A(C 2,C 3,N 5) 119.05 -0.001340 0.19 119.24 40. A(C 3,N 5,H 7) 117.97 -0.000156 0.26 118.23 41. A(C 3,N 5,H 6) 123.97 -0.000004 0.25 124.22 42. A(H 6,N 5,H 7) 117.73 0.000149 0.22 117.96 43. A(C 0,C 8,H 14) 120.47 0.000332 -0.10 120.37 44. A(C 9,C 8,H 14) 117.78 -0.000119 0.09 117.87 45. A(C 0,C 8,C 9) 121.75 -0.000213 0.00 121.75 46. A(C 8,C 9,N 11) 118.98 -0.000225 0.04 119.01 47. A(N 11,C 9,H 15) 116.19 -0.000171 0.20 116.39 48. A(C 8,C 9,H 15) 124.83 0.000396 -0.08 124.75 49. A(C 2,C 10,N 11) 122.77 -0.000207 0.04 122.81 50. A(N 11,C 10,H 13) 114.11 0.000397 -0.02 114.09 51. A(C 2,C 10,H 13) 123.12 -0.000191 0.03 123.14 52. A(C 10,N 11,C 12) 120.94 -0.000512 0.18 121.12 53. A(C 9,N 11,C 12) 118.82 -0.000048 0.02 118.83 54. A(C 9,N 11,C 10) 120.14 0.000559 -0.05 120.08 55. A(H 17,C 12,H 18) 107.09 0.000018 -0.01 107.08 56. A(C 16,C 12,H 18) 110.15 0.000216 -0.05 110.10 57. A(N 11,C 12,H 18) 107.57 0.000407 -0.23 107.35 58. A(C 16,C 12,H 17) 109.50 0.000272 -0.02 109.47 59. A(N 11,C 12,H 17) 108.71 -0.000339 0.24 108.94 60. A(N 11,C 12,C 16) 113.61 -0.000550 0.06 113.67 61. A(C 12,C 16,C 19) 119.99 0.000058 -0.01 119.99 62. A(C 19,C 16,C 23) 118.97 0.000381 -0.05 118.91 63. A(C 12,C 16,C 23) 121.03 -0.000439 0.06 121.09 64. A(C 20,C 19,H 25) 119.87 0.000386 -0.07 119.80 65. A(C 16,C 19,H 25) 119.53 -0.000067 -0.01 119.52 66. A(C 16,C 19,C 20) 120.60 -0.000320 0.08 120.67 67. A(C 21,C 20,H 26) 120.16 -0.000055 -0.01 120.15 68. A(C 19,C 20,H 26) 119.70 -0.000263 0.07 119.77 69. A(C 19,C 20,C 21) 120.13 0.000317 -0.06 120.07 70. A(C 22,C 21,H 27) 120.15 -0.000034 0.01 120.16 71. A(C 20,C 21,H 27) 120.23 0.000064 -0.01 120.22 72. A(C 20,C 21,C 22) 119.61 -0.000030 0.00 119.62 73. A(C 23,C 22,H 28) 119.75 0.000213 -0.02 119.73 74. A(C 21,C 22,H 28) 120.10 0.000051 -0.02 120.08 75. A(C 21,C 22,C 23) 120.15 -0.000265 0.04 120.19 76. A(C 22,C 23,H 24) 119.80 0.000479 -0.16 119.63 77. A(C 16,C 23,H 24) 119.66 -0.000394 0.15 119.82 78. A(C 16,C 23,C 22) 120.54 -0.000085 0.01 120.55 79. D(C 10,C 2,C 0,C 8) -0.71 -0.000012 0.15 -0.56 80. D(C 3,C 2,C 0,C 8) -179.40 0.000056 0.20 -179.20 81. D(C 3,C 2,C 0,H 1) 0.22 -0.000032 1.14 1.36 82. D(C 10,C 2,C 0,H 1) 178.91 -0.000101 1.09 180.00 83. D(N 5,C 3,C 2,C 10) 8.20 0.000227 1.22 9.42 84. D(O 4,C 3,C 2,C 10) -173.73 -0.000797 2.26 -171.47 85. D(N 5,C 3,C 2,C 0) -173.16 0.000177 1.17 -171.99 86. D(O 4,C 3,C 2,C 0) 4.90 -0.000846 2.22 7.13 87. D(H 7,N 5,C 3,O 4) 7.32 0.000710 -0.63 6.69 88. D(H 6,N 5,C 3,O 4) -179.38 0.000612 -1.20 -180.58 89. D(H 7,N 5,C 3,C 2) -174.61 -0.000278 0.39 -174.21 90. D(H 6,N 5,C 3,C 2) -1.30 -0.000375 -0.18 -1.48 91. D(C 9,C 8,C 0,C 2) 0.04 -0.000026 0.22 0.26 92. D(C 9,C 8,C 0,H 1) -179.56 0.000066 -0.73 -180.29 93. D(H 14,C 8,C 0,H 1) 0.56 0.000138 -1.06 -0.51 94. D(H 14,C 8,C 0,C 2) -179.84 0.000047 -0.11 -179.95 95. D(H 15,C 9,C 8,H 14) 0.44 -0.000112 -0.25 0.19 96. D(N 11,C 9,C 8,H 14) -179.73 0.000022 -0.15 -179.88 97. D(N 11,C 9,C 8,C 0) 0.38 0.000092 -0.48 -0.09 98. D(H 15,C 9,C 8,C 0) -179.45 -0.000042 -0.58 -180.03 99. D(H 13,C 10,C 2,C 3) 0.76 0.000001 -0.40 0.36 100. D(H 13,C 10,C 2,C 0) -177.90 0.000033 -0.34 -178.24 101. D(N 11,C 10,C 2,C 3) 179.63 -0.000057 -0.34 179.29 102. D(N 11,C 10,C 2,C 0) 0.98 -0.000025 -0.29 0.69 103. D(C 9,N 11,C 10,H 13) 178.41 0.000035 0.12 178.53 104. D(C 9,N 11,C 10,C 2) -0.56 0.000093 0.06 -0.50 105. D(C 12,N 11,C 9,H 15) -3.86 -0.000049 1.26 -2.60 106. D(C 12,N 11,C 9,C 8) 176.29 -0.000172 1.19 177.49 107. D(C 10,N 11,C 9,H 15) 179.71 -0.000003 0.38 180.09 108. D(C 12,N 11,C 10,C 2) -176.92 0.000122 -0.83 -177.75 109. D(C 10,N 11,C 9,C 8) -0.14 -0.000127 0.32 0.17 110. D(C 12,N 11,C 10,H 13) 2.05 0.000064 -0.77 1.28 111. D(H 18,C 12,N 11,C 10) 1.39 -0.000017 0.93 2.33 112. D(H 18,C 12,N 11,C 9) -175.02 -0.000011 0.06 -174.96 113. D(H 17,C 12,N 11,C 10) 117.02 0.000045 0.93 117.95 114. D(H 17,C 12,N 11,C 9) -59.38 0.000051 0.05 -59.33 115. D(C 16,C 12,N 11,C 10) -120.80 -0.000225 1.13 -119.67 116. D(C 16,C 12,N 11,C 9) 62.79 -0.000218 0.25 63.04 117. D(C 23,C 16,C 12,H 18) -77.97 -0.000051 1.61 -76.36 118. D(C 23,C 16,C 12,H 17) 164.52 -0.000363 1.65 166.17 119. D(C 23,C 16,C 12,N 11) 42.78 0.000252 1.31 44.09 120. D(C 19,C 16,C 12,H 18) 100.72 -0.000016 1.65 102.37 121. D(C 19,C 16,C 12,H 17) -16.79 -0.000328 1.69 -15.10 122. D(C 19,C 16,C 12,N 11) -138.53 0.000287 1.35 -137.18 123. D(H 25,C 19,C 16,C 23) -179.62 -0.000115 0.33 -179.29 124. D(H 25,C 19,C 16,C 12) 1.67 -0.000139 0.29 1.96 125. D(C 20,C 19,C 16,C 23) 0.45 -0.000089 0.22 0.67 126. D(C 20,C 19,C 16,C 12) -178.26 -0.000113 0.18 -178.08 127. D(H 26,C 20,C 19,H 25) 0.31 0.000064 -0.20 0.12 128. D(H 26,C 20,C 19,C 16) -179.76 0.000037 -0.09 -179.85 129. D(C 21,C 20,C 19,H 25) 179.33 0.000012 -0.09 179.25 130. D(C 21,C 20,C 19,C 16) -0.74 -0.000015 0.02 -0.72 131. D(H 27,C 21,C 20,H 26) -0.68 -0.000025 0.06 -0.62 132. D(H 27,C 21,C 20,C 19) -179.70 0.000030 -0.05 -179.75 133. D(C 22,C 21,C 20,H 26) 179.57 0.000015 -0.05 179.51 134. D(C 22,C 21,C 20,C 19) 0.55 0.000069 -0.17 0.39 135. D(H 28,C 22,C 21,H 27) 0.23 0.000015 -0.02 0.21 136. D(H 28,C 22,C 21,C 20) 179.98 -0.000025 0.09 180.08 137. D(C 23,C 22,C 21,H 27) -179.84 0.000023 -0.05 -179.90 138. D(C 23,C 22,C 21,C 20) -0.09 -0.000017 0.06 -0.03 139. D(H 24,C 23,C 16,C 12) -1.56 0.000075 -0.07 -1.63 140. D(C 22,C 23,C 16,C 19) 0.01 0.000138 -0.33 -0.32 141. D(C 22,C 23,C 16,C 12) 178.71 0.000169 -0.28 178.43 142. D(H 24,C 23,C 22,H 28) 0.01 0.000018 -0.06 -0.05 143. D(H 24,C 23,C 22,C 21) -179.92 0.000010 -0.03 -179.94 144. D(C 16,C 23,C 22,H 28) 179.74 -0.000079 0.16 179.90 145. D(C 16,C 23,C 22,C 21) -0.19 -0.000087 0.19 0.00 146. D(H 24,C 23,C 16,C 19) 179.74 0.000044 -0.11 179.63 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065168 0.251141 0.424088 H -0.176639 -0.799754 0.377526 C -0.715489 1.192623 -0.332251 C -1.847193 0.710770 -1.131674 O -2.211056 -0.468323 -1.055558 N -2.476173 1.565682 -1.965954 H -2.232030 2.533925 -2.064789 H -3.303186 1.241480 -2.438167 C 1.116407 0.733534 1.182587 C 1.419042 2.070365 1.230157 C -0.384047 2.515563 -0.251977 N 0.644547 2.966240 0.490746 C 0.932649 4.380452 0.587157 H -0.932588 3.294284 -0.764116 H 1.728275 0.054595 1.765320 H 2.225898 2.496836 1.804473 C 2.302143 4.753082 0.088585 H 0.825990 4.694527 1.630110 H 0.168450 4.907875 0.013797 C 3.077496 5.657351 0.800946 C 4.324808 6.040702 0.334002 C 4.816710 5.510245 -0.846597 C 4.051000 4.601075 -1.560896 C 2.802821 4.225665 -1.096057 H 2.212139 3.513429 -1.661263 H 2.701515 6.066260 1.732538 H 4.919262 6.746055 0.903380 H 5.793181 5.805089 -1.211854 H 4.429109 4.180374 -2.485079 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.123151 0.474587 0.801411 1 H 1.0000 0 1.008 -0.333799 -1.511316 0.713420 2 C 6.0000 0 12.011 -1.352078 2.253731 -0.627864 3 C 6.0000 0 12.011 -3.490689 1.343160 -2.138554 4 O 8.0000 0 15.999 -4.178290 -0.885003 -1.994716 5 N 7.0000 0 14.007 -4.679289 2.958711 -3.715114 6 H 1.0000 0 1.008 -4.217926 4.788423 -3.901886 7 H 1.0000 0 1.008 -6.242116 2.346057 -4.607468 8 C 6.0000 0 12.011 2.109703 1.386179 2.234765 9 C 6.0000 0 12.011 2.681600 3.912423 2.324660 10 C 6.0000 0 12.011 -0.725743 4.753726 -0.476167 11 N 7.0000 0 14.007 1.218017 5.605381 0.927376 12 C 6.0000 0 12.011 1.762450 8.277854 1.109565 13 H 1.0000 0 1.008 -1.762335 6.225294 -1.443969 14 H 1.0000 0 1.008 3.265967 0.103170 3.335970 15 H 1.0000 0 1.008 4.206338 4.718336 3.409960 16 C 6.0000 0 12.011 4.350420 8.982022 0.167401 17 H 1.0000 0 1.008 1.560896 8.871370 3.080461 18 H 1.0000 0 1.008 0.318324 9.274540 0.026072 19 C 6.0000 0 12.011 5.815625 10.690845 1.513568 20 C 6.0000 0 12.011 8.172703 11.415273 0.631173 21 C 6.0000 0 12.011 9.102264 10.412853 -1.599836 22 C 6.0000 0 12.011 7.655280 8.694772 -2.949665 23 C 6.0000 0 12.011 5.296564 7.985349 -2.071248 24 H 1.0000 0 1.008 4.180336 6.639418 -3.139332 25 H 1.0000 0 1.008 5.105123 11.463570 3.274022 26 H 1.0000 0 1.008 9.296057 12.748197 1.707141 27 H 1.0000 0 1.008 10.947525 10.970029 -2.290071 28 H 1.0000 0 1.008 8.369802 7.899762 -4.696118 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079360606018 0.00000000 0.00000000 C 1 2 0 1.438007030867 119.54703231 0.00000000 C 3 1 2 1.466974028237 119.36512069 1.35047203 O 4 3 1 1.236304985495 120.44870230 7.11779543 N 4 3 1 1.350005299295 119.22156647 188.01095492 H 6 4 3 1.003427869270 123.95700445 358.53653128 H 6 4 3 1.006003465291 117.97009988 185.77794297 C 1 2 3 1.383157853503 122.24150088 180.58081803 C 9 1 2 1.371483555893 121.78146201 179.70123402 C 3 1 2 1.366187814206 118.12389247 179.99922198 N 11 3 1 1.346384251615 122.81238369 0.68339260 C 12 11 3 1.446475845068 121.07744364 182.25916243 H 11 3 1 1.081475584728 123.11918750 181.75289182 H 9 1 2 1.083936881574 120.35709557 359.48936038 H 10 9 1 1.078301249448 124.68730807 179.99186062 C 13 12 11 1.504307777444 113.66687074 240.32352619 H 13 12 11 1.094427082896 108.94630539 117.95195794 H 13 12 11 1.091291549684 107.33912944 2.32370391 C 17 13 12 1.387924718163 119.99061051 222.82357675 C 20 17 13 1.385922462735 120.66778650 181.91646798 C 21 20 17 1.384618257507 120.06863780 359.28558957 C 22 21 20 1.386767783785 119.61655552 0.38706343 C 23 22 21 1.383819879159 120.18992555 359.96671618 H 24 23 22 1.084270669358 119.63519447 180.05731608 H 20 17 13 1.084634291530 119.52557772 1.95484920 H 21 20 17 1.084014924753 119.77210645 180.15476156 H 22 21 20 1.083439217797 120.22394826 180.25039429 H 23 22 21 1.083545071138 120.07914384 180.07383873 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039695945117 0.00000000 0.00000000 C 1 2 0 2.717439466992 119.54703231 0.00000000 C 3 1 2 2.772179158943 119.36512069 1.35047203 O 4 3 1 2.336277840588 120.44870230 7.11779543 N 4 3 1 2.551140295011 119.22156647 188.01095492 H 6 4 3 1.896203868064 123.95700445 358.53653128 H 6 4 3 1.901071039175 117.97009988 185.77794297 C 1 2 3 2.613789543103 122.24150088 180.58081803 C 9 1 2 2.591728317814 121.78146201 179.70123402 C 3 1 2 2.581720816349 118.12389247 179.99922198 N 11 3 1 2.544297506577 122.81238369 0.68339260 C 12 11 3 2.733443206510 121.07744364 182.25916243 H 11 3 1 2.043692675658 123.11918750 181.75289182 H 9 1 2 2.048343852631 120.35709557 359.48936038 H 10 9 1 2.037694051323 124.68730807 179.99186062 C 13 12 11 2.842729720496 113.66687074 240.32352619 H 13 12 11 2.068167460220 108.94630539 117.95195794 H 13 12 11 2.062242161166 107.33912944 2.32370391 C 17 13 12 2.622797611828 119.99061051 222.82357675 C 20 17 13 2.619013897420 120.66778650 181.91646798 C 21 20 17 2.616549306715 120.06863780 359.28558957 C 22 21 20 2.620611322699 119.61655552 0.38706343 C 23 22 21 2.615040590287 120.18992555 359.96671618 H 24 23 22 2.048974620130 119.63519447 180.05731608 H 20 17 13 2.049661766451 119.52557772 1.95484920 H 21 20 17 2.048491332866 119.77210645 180.15476156 H 22 21 20 2.047403404386 120.22394826 180.25039429 H 23 22 21 2.047603438211 120.07914384 180.07383873 ************************************************************ * 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 ... 7.799e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33447 ( 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 ... 33447 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.38 (52.80%) Average number of basis functions per batch ... 303.91 (52.95%) Average number of large shells per batch ... 85.78 (71.26%) Average number of large basis fcns per batch ... 221.43 (72.86%) Maximum spatial batch extension ... 16.83, 15.72, 17.74 au Average spatial batch extension ... 0.40, 0.33, 0.43 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12227 ( 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 ... 12227 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 126.15 (55.33%) Average number of basis functions per batch ... 319.11 (55.59%) Average number of large shells per batch ... 91.30 (72.37%) Average number of large basis fcns per batch ... 236.93 (74.25%) Maximum spatial batch extension ... 16.12, 13.28, 17.10 au Average spatial batch extension ... 0.60, 0.45, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15440 ( 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 ... 15440 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.21 (54.48%) Average number of basis functions per batch ... 314.58 (54.80%) Average number of large shells per batch ... 90.30 (72.70%) Average number of large basis fcns per batch ... 233.52 (74.23%) Maximum spatial batch extension ... 14.27, 14.49, 19.47 au Average spatial batch extension ... 0.57, 0.44, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29152 ( 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 ... 29152 Total number of batches ... 469 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 121.23 (53.17%) Average number of basis functions per batch ... 306.70 (53.43%) Average number of large shells per batch ... 86.85 (71.64%) Average number of large basis fcns per batch ... 224.48 (73.19%) Maximum spatial batch extension ... 16.12, 14.88, 18.61 au Average spatial batch extension ... 0.42, 0.36, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.636 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 929 GEPOL Volume ... 1749.7096 GEPOL Surface-area ... 907.8715 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7253602005 0.000000000000 0.00112966 0.00001956 0.0043424 0.005126662 1 -686.7257356270 -0.000375426524 0.00164821 0.00003092 0.0039088 0.004627668 2 -686.7263345858 -0.000598958774 0.00263204 0.00004927 0.0031273 0.003716987 3 -686.7270346418 -0.000700056051 0.00403346 0.00007373 0.0018763 0.002231943 *** 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 -686.72743186 -0.0003972150 0.000059 0.000059 0.000071 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.72743197 -0.0000001114 0.000026 0.000431 0.000093 0.000001 6 -686.72743197 -0.0000000028 0.000027 0.000284 0.000063 0.000001 7 -686.72743200 -0.0000000309 0.000012 0.000095 0.000030 0.000000 8 -686.72743201 -0.0000000056 0.000016 0.000099 0.000020 0.000000 9 -686.72743201 0.0000000013 0.000004 0.000023 0.000024 0.000000 10 -686.72743202 -0.0000000157 0.000003 0.000016 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127572 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127572 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4399 Average number of shells per batch ... 112.76 (49.46%) Average number of basis functions per batch ... 283.72 (49.43%) Average number of large shells per batch ... 78.85 (69.92%) Average number of large basis fcns per batch ... 201.55 (71.04%) Maximum spatial batch extension ... 14.06, 13.99, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000277973 Integrated number of electrons ... 113.000043061 Previous integrated no of electrons ... 112.996033436 Old exchange energy = -10.864850300 Eh New exchange energy = -10.864806316 Eh Exchange energy change after final integration = 0.000043984 Eh Total energy after final integration = -686.727666002 Eh Final COS-X integration done in = 14.066 sec Total Energy : -686.72766600 Eh -18686.80981 eV Last Energy change ... 8.5787e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758903 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008903 Total SCF time: 0 days 0 hours 1 min 47 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.727666002317 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000266525 0.000268939 0.000908693 2 H : 0.000084305 0.000022500 -0.000116320 3 C : -0.001017988 -0.000527838 -0.000538693 4 C : 0.000973778 0.001013737 0.000537034 5 O : -0.000560656 -0.000941312 0.000001327 6 N : 0.000014243 0.000139383 -0.000127425 7 H : -0.000243370 0.000233102 0.000144129 8 H : -0.000184852 -0.000013308 0.000184152 9 C : -0.000358987 -0.000575376 -0.000324779 10 C : 0.000469894 0.000617195 -0.000113159 11 C : 0.000610290 0.000641419 0.000420623 12 N : -0.000683788 -0.000699705 -0.000117085 13 C : -0.000000984 0.000681748 -0.000112659 14 H : 0.000050939 0.000017743 -0.000036233 15 H : 0.000036903 -0.000015743 -0.000014923 16 H : -0.000110885 0.000024696 0.000143606 17 C : 0.000180167 0.000254023 0.000429131 18 H : 0.000100318 -0.000129315 0.000109129 19 H : -0.000037399 -0.000185442 0.000128026 20 C : -0.000390297 0.000047442 0.000539901 21 C : 0.000244886 0.000275043 0.000423917 22 C : 0.000682554 0.000371982 -0.000047522 23 C : 0.000148699 -0.000434054 -0.000836882 24 C : -0.000788222 -0.000641812 0.000017232 25 H : 0.000080876 0.000088143 -0.000287951 26 H : -0.000110232 -0.000019400 0.000111846 27 H : 0.000155800 0.000121146 -0.000047630 28 H : 0.000048744 -0.000025333 -0.000059243 29 H : -0.000062371 0.000026258 -0.000049235 Difference to translation invariance: : -0.0004011076 0.0006358627 0.0012690059 Norm of the cartesian gradient ... 0.0037132882 RMS gradient ... 0.0003981063 MAX gradient ... 0.0010179879 ------- TIMINGS ------- Total SCF gradient time ... 25.910 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.248 sec ( 1.0%) RI-J Coulomb gradient .... 2.210 sec ( 8.5%) COSX gradient .... 14.297 sec ( 55.2%) XC gradient .... 6.040 sec ( 23.3%) CPCM gradient .... 2.055 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.025 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.727666002 Eh Current gradient norm .... 0.003713288 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 .... 0.985801771 Lowest eigenvalues of augmented Hessian: -0.000058016 0.001238734 0.005258307 0.007278344 0.014330449 Length of the computed step .... 0.170331683 The final length of the internal step .... 0.170331683 Converting the step to cartesian space: Initial RMS(Int)= 0.0140967504 Transforming coordinates: Iter 0: RMS(Cart)= 0.0638341752 RMS(Int)= 0.5192969059 Iter 1: RMS(Cart)= 0.0013815250 RMS(Int)= 0.0006580267 Iter 2: RMS(Cart)= 0.0000848522 RMS(Int)= 0.0000347455 Iter 3: RMS(Cart)= 0.0000056220 RMS(Int)= 0.0000031537 Iter 4: RMS(Cart)= 0.0000003878 RMS(Int)= 0.0000002257 Iter 5: RMS(Cart)= 0.0000000296 RMS(Int)= 0.0000000176 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0009322792 0.0000050000 NO RMS gradient 0.0002251202 0.0001000000 NO MAX gradient 0.0010938549 0.0003000000 NO RMS step 0.0140967504 0.0020000000 NO MAX step 0.0752627620 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.21 Max(Dihed) 4.31 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(H 1,C 0) 1.0794 -0.000014 0.0001 1.0795 2. B(C 2,C 0) 1.4380 0.000338 -0.0003 1.4377 3. B(C 3,C 2) 1.4670 -0.000400 -0.0006 1.4664 4. B(O 4,C 3) 1.2363 0.001094 -0.0000 1.2363 5. B(N 5,C 3) 1.3500 0.000282 -0.0003 1.3497 6. B(H 6,N 5) 1.0034 0.000113 0.0002 1.0036 7. B(H 7,N 5) 1.0060 0.000090 0.0003 1.0063 8. B(C 8,C 0) 1.3832 -0.000396 0.0002 1.3834 9. B(C 9,C 8) 1.3715 0.000379 0.0003 1.3718 10. B(C 10,C 2) 1.3662 0.000556 -0.0002 1.3660 11. B(N 11,C 10) 1.3464 -0.000368 -0.0001 1.3463 12. B(N 11,C 9) 1.3961 -0.000116 0.0002 1.3963 13. B(C 12,N 11) 1.4465 0.000360 -0.0005 1.4459 14. B(H 13,C 10) 1.0815 0.000003 -0.0000 1.0814 15. B(H 14,C 8) 1.0839 0.000018 0.0001 1.0840 16. B(H 15,C 9) 1.0783 -0.000022 0.0001 1.0784 17. B(C 16,C 12) 1.5043 0.000186 -0.0001 1.5043 18. B(H 17,C 12) 1.0944 -0.000005 -0.0003 1.0942 19. B(H 18,C 12) 1.0913 -0.000099 0.0001 1.0913 20. B(C 19,C 16) 1.3879 0.000328 -0.0004 1.3875 21. B(C 20,C 19) 1.3859 0.000694 -0.0005 1.3854 22. B(C 21,C 20) 1.3846 0.000729 -0.0006 1.3840 23. B(C 22,C 21) 1.3868 0.000943 -0.0007 1.3861 24. B(C 23,C 22) 1.3838 0.000735 -0.0007 1.3831 25. B(C 23,C 16) 1.3900 0.000711 -0.0004 1.3896 26. B(H 24,C 23) 1.0843 0.000058 -0.0002 1.0841 27. B(H 25,C 19) 1.0846 0.000112 -0.0002 1.0844 28. B(H 26,C 20) 1.0840 0.000130 -0.0002 1.0838 29. B(H 27,C 21) 1.0834 0.000062 -0.0001 1.0833 30. B(H 28,C 22) 1.0835 0.000025 -0.0001 1.0835 31. A(H 1,C 0,C 2) 119.55 -0.000098 -0.03 119.51 32. A(C 2,C 0,C 8) 118.21 0.000179 -0.02 118.19 33. A(H 1,C 0,C 8) 122.24 -0.000083 0.08 122.32 34. A(C 0,C 2,C 10) 118.12 -0.000311 0.01 118.13 35. A(C 0,C 2,C 3) 119.37 0.000110 0.09 119.46 36. A(C 3,C 2,C 10) 122.50 0.000200 -0.13 122.37 37. A(C 2,C 3,O 4) 120.45 0.000168 -0.01 120.44 38. A(O 4,C 3,N 5) 120.32 -0.000382 0.10 120.42 39. A(C 2,C 3,N 5) 119.22 0.000215 -0.13 119.09 40. A(C 3,N 5,H 7) 117.97 -0.000215 -0.14 117.83 41. A(C 3,N 5,H 6) 123.96 0.000221 -0.19 123.77 42. A(H 6,N 5,H 7) 117.69 -0.000028 -0.21 117.49 43. A(C 0,C 8,H 14) 120.36 -0.000003 0.02 120.38 44. A(C 9,C 8,H 14) 117.86 -0.000001 -0.00 117.86 45. A(C 0,C 8,C 9) 121.78 0.000004 -0.02 121.76 46. A(C 8,C 9,N 11) 118.99 -0.000109 -0.05 118.94 47. A(N 11,C 9,H 15) 116.32 0.000036 -0.01 116.31 48. A(C 8,C 9,H 15) 124.69 0.000073 0.00 124.69 49. A(C 2,C 10,N 11) 122.81 0.000027 -0.04 122.77 50. A(N 11,C 10,H 13) 114.06 0.000008 0.05 114.11 51. A(C 2,C 10,H 13) 123.12 -0.000034 -0.03 123.09 52. A(C 10,N 11,C 12) 121.08 0.000206 -0.01 121.06 53. A(C 9,N 11,C 12) 118.79 -0.000416 0.01 118.80 54. A(C 9,N 11,C 10) 120.08 0.000210 0.01 120.09 55. A(H 17,C 12,H 18) 107.08 0.000079 0.01 107.09 56. A(C 16,C 12,H 18) 110.10 0.000184 -0.05 110.05 57. A(N 11,C 12,H 18) 107.34 -0.000130 0.04 107.38 58. A(C 16,C 12,H 17) 109.48 -0.000116 0.14 109.62 59. A(N 11,C 12,H 17) 108.95 -0.000181 0.03 108.98 60. A(N 11,C 12,C 16) 113.67 0.000159 -0.15 113.51 61. A(C 12,C 16,C 19) 119.99 -0.000293 0.11 120.10 62. A(C 19,C 16,C 23) 118.91 0.000283 -0.02 118.88 63. A(C 12,C 16,C 23) 121.09 0.000010 -0.08 121.01 64. A(C 20,C 19,H 25) 119.81 0.000166 -0.02 119.79 65. A(C 16,C 19,H 25) 119.53 -0.000105 0.03 119.55 66. A(C 16,C 19,C 20) 120.67 -0.000060 -0.01 120.66 67. A(C 21,C 20,H 26) 120.15 -0.000105 0.01 120.16 68. A(C 19,C 20,H 26) 119.77 0.000123 -0.02 119.75 69. A(C 19,C 20,C 21) 120.07 -0.000018 0.02 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000045 -0.00 120.16 71. A(C 20,C 21,H 27) 120.22 0.000020 0.00 120.22 72. A(C 20,C 21,C 22) 119.62 0.000025 0.00 119.62 73. A(C 23,C 22,H 28) 119.73 0.000035 0.01 119.74 74. A(C 21,C 22,H 28) 120.08 0.000049 0.00 120.08 75. A(C 21,C 22,C 23) 120.19 -0.000085 -0.01 120.18 76. A(C 22,C 23,H 24) 119.64 -0.000236 0.03 119.66 77. A(C 16,C 23,H 24) 119.82 0.000381 -0.06 119.76 78. A(C 16,C 23,C 22) 120.55 -0.000145 0.03 120.58 79. D(C 10,C 2,C 0,C 8) -0.56 -0.000022 -0.58 -1.13 80. D(C 3,C 2,C 0,C 8) -179.21 -0.000033 -0.18 -179.39 81. D(C 3,C 2,C 0,H 1) 1.35 0.000094 0.17 1.52 82. D(C 10,C 2,C 0,H 1) 180.00 0.000105 -0.23 179.77 83. D(N 5,C 3,C 2,C 10) 9.42 -0.000161 4.31 13.74 84. D(O 4,C 3,C 2,C 10) -171.47 -0.000072 3.88 -167.59 85. D(N 5,C 3,C 2,C 0) -171.99 -0.000157 3.89 -168.10 86. D(O 4,C 3,C 2,C 0) 7.12 -0.000067 3.46 10.57 87. D(H 7,N 5,C 3,O 4) 6.67 0.000019 2.03 8.70 88. D(H 6,N 5,C 3,O 4) 179.43 -0.000190 0.62 180.05 89. D(H 7,N 5,C 3,C 2) -174.22 0.000113 1.62 -172.61 90. D(H 6,N 5,C 3,C 2) -1.46 -0.000096 0.20 -1.27 91. D(C 9,C 8,C 0,C 2) 0.27 0.000080 0.25 0.53 92. D(C 9,C 8,C 0,H 1) 179.70 -0.000050 -0.12 179.58 93. D(H 14,C 8,C 0,H 1) -0.51 -0.000088 -0.03 -0.54 94. D(H 14,C 8,C 0,C 2) -179.94 0.000043 0.35 -179.59 95. D(H 15,C 9,C 8,H 14) 0.20 -0.000094 -0.25 -0.06 96. D(N 11,C 9,C 8,H 14) -179.87 -0.000022 0.22 -179.66 97. D(N 11,C 9,C 8,C 0) -0.08 -0.000058 0.31 0.23 98. D(H 15,C 9,C 8,C 0) 179.99 -0.000131 -0.16 179.83 99. D(H 13,C 10,C 2,C 3) 0.36 -0.000044 0.45 0.80 100. D(H 13,C 10,C 2,C 0) -178.25 -0.000055 0.85 -177.40 101. D(N 11,C 10,C 2,C 3) 179.29 -0.000048 -0.03 179.26 102. D(N 11,C 10,C 2,C 0) 0.68 -0.000058 0.38 1.06 103. D(C 9,N 11,C 10,H 13) 178.52 0.000075 -0.25 178.27 104. D(C 9,N 11,C 10,C 2) -0.50 0.000078 0.18 -0.32 105. D(C 12,N 11,C 9,H 15) -2.58 0.000044 0.72 -1.86 106. D(C 12,N 11,C 9,C 8) 177.48 -0.000023 0.30 177.79 107. D(C 10,N 11,C 9,H 15) -179.89 0.000046 -0.11 -180.00 108. D(C 12,N 11,C 10,C 2) -177.74 0.000098 -0.68 -178.42 109. D(C 10,N 11,C 9,C 8) 0.18 -0.000020 -0.53 -0.35 110. D(C 12,N 11,C 10,H 13) 1.28 0.000094 -1.11 0.17 111. D(H 18,C 12,N 11,C 10) 2.32 0.000049 2.08 4.41 112. D(H 18,C 12,N 11,C 9) -174.96 0.000051 1.25 -173.71 113. D(H 17,C 12,N 11,C 10) 117.95 -0.000020 2.13 120.08 114. D(H 17,C 12,N 11,C 9) -59.33 -0.000017 1.29 -58.04 115. D(C 16,C 12,N 11,C 10) -119.68 -0.000194 2.24 -117.43 116. D(C 16,C 12,N 11,C 9) 63.04 -0.000191 1.40 64.45 117. D(C 23,C 16,C 12,H 18) -76.36 0.000067 -0.67 -77.04 118. D(C 23,C 16,C 12,H 17) 166.17 -0.000069 -0.74 165.43 119. D(C 23,C 16,C 12,N 11) 44.09 0.000141 -0.79 43.31 120. D(C 19,C 16,C 12,H 18) 102.37 0.000080 -0.67 101.70 121. D(C 19,C 16,C 12,H 17) -15.10 -0.000055 -0.73 -15.83 122. D(C 19,C 16,C 12,N 11) -137.18 0.000154 -0.78 -137.96 123. D(H 25,C 19,C 16,C 23) -179.29 -0.000019 0.10 -179.19 124. D(H 25,C 19,C 16,C 12) 1.95 -0.000029 0.09 2.04 125. D(C 20,C 19,C 16,C 23) 0.67 -0.000013 0.03 0.70 126. D(C 20,C 19,C 16,C 12) -178.08 -0.000023 0.02 -178.07 127. D(H 26,C 20,C 19,H 25) 0.12 -0.000025 0.03 0.15 128. D(H 26,C 20,C 19,C 16) -179.85 -0.000031 0.10 -179.74 129. D(C 21,C 20,C 19,H 25) 179.25 0.000015 -0.06 179.19 130. D(C 21,C 20,C 19,C 16) -0.71 0.000009 0.01 -0.71 131. D(H 27,C 21,C 20,H 26) -0.62 0.000032 -0.08 -0.70 132. D(H 27,C 21,C 20,C 19) -179.75 -0.000010 0.02 -179.73 133. D(C 22,C 21,C 20,H 26) 179.51 0.000052 -0.14 179.38 134. D(C 22,C 21,C 20,C 19) 0.39 0.000010 -0.04 0.35 135. D(H 28,C 22,C 21,H 27) 0.21 -0.000021 0.01 0.22 136. D(H 28,C 22,C 21,C 20) -179.93 -0.000040 0.07 -179.86 137. D(C 23,C 22,C 21,H 27) -179.90 -0.000003 -0.02 -179.91 138. D(C 23,C 22,C 21,C 20) -0.03 -0.000023 0.04 0.01 139. D(H 24,C 23,C 16,C 12) -1.63 0.000086 -0.15 -1.78 140. D(C 22,C 23,C 16,C 19) -0.32 0.000001 -0.03 -0.34 141. D(C 22,C 23,C 16,C 12) 178.43 0.000006 -0.02 178.41 142. D(H 24,C 23,C 22,H 28) -0.05 -0.000046 0.09 0.04 143. D(H 24,C 23,C 22,C 21) -179.94 -0.000063 0.12 -179.82 144. D(C 16,C 23,C 22,H 28) 179.89 0.000034 -0.03 179.86 145. D(C 16,C 23,C 22,C 21) 0.00 0.000017 -0.01 -0.01 146. D(H 24,C 23,C 16,C 19) 179.63 0.000080 -0.16 179.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.063237 0.251262 0.430523 H -0.179065 -0.798934 0.370461 C -0.706616 1.199870 -0.327512 C -1.829927 0.728715 -1.143889 O -2.239504 -0.432694 -1.035477 N -2.393297 1.572001 -2.034491 H -2.102088 2.523422 -2.165995 H -3.231525 1.271728 -2.503385 C 1.109188 0.725690 1.201726 C 1.412956 2.061983 1.263562 C -0.379381 2.522343 -0.227472 N 0.640863 2.965623 0.530825 C 0.933408 4.377718 0.636424 H -0.929838 3.306300 -0.729392 H 1.716787 0.040809 1.782099 H 2.214165 2.483067 1.849813 C 2.291466 4.750413 0.107693 H 0.851252 4.680773 1.684577 H 0.157895 4.913126 0.086014 C 3.082985 5.655992 0.799551 C 4.318631 6.037888 0.302853 C 4.782748 5.505126 -0.887174 C 4.001434 4.594311 -1.580800 C 2.765043 4.220332 -1.086356 H 2.162088 3.505069 -1.634203 H 2.729764 6.066410 1.739119 H 4.926632 6.743106 0.857539 H 5.750491 5.798875 -1.275469 H 4.358419 4.170817 -2.511983 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.119501 0.474817 0.813570 1 H 1.0000 0 1.008 -0.338385 -1.509766 0.700070 2 C 6.0000 0 12.011 -1.335310 2.267425 -0.618908 3 C 6.0000 0 12.011 -3.458061 1.377072 -2.161637 4 O 8.0000 0 15.999 -4.232049 -0.817674 -1.956769 5 N 7.0000 0 14.007 -4.522676 2.970651 -3.844631 6 H 1.0000 0 1.008 -3.972370 4.768577 -4.093138 7 H 1.0000 0 1.008 -6.106698 2.403218 -4.730712 8 C 6.0000 0 12.011 2.096061 1.371355 2.270933 9 C 6.0000 0 12.011 2.670099 3.896583 2.387787 10 C 6.0000 0 12.011 -0.716926 4.766538 -0.429860 11 N 7.0000 0 14.007 1.211056 5.604216 1.003115 12 C 6.0000 0 12.011 1.763886 8.272688 1.202667 13 H 1.0000 0 1.008 -1.757140 6.248001 -1.378350 14 H 1.0000 0 1.008 3.244257 0.077118 3.367679 15 H 1.0000 0 1.008 4.184166 4.692317 3.495640 16 C 6.0000 0 12.011 4.330243 8.976980 0.203510 17 H 1.0000 0 1.008 1.608633 8.845378 3.183389 18 H 1.0000 0 1.008 0.298378 9.284462 0.162542 19 C 6.0000 0 12.011 5.825997 10.688276 1.510932 20 C 6.0000 0 12.011 8.161030 11.409955 0.572310 21 C 6.0000 0 12.011 9.038083 10.403181 -1.676516 22 C 6.0000 0 12.011 7.561615 8.681989 -2.987280 23 C 6.0000 0 12.011 5.225175 7.975271 -2.052916 24 H 1.0000 0 1.008 4.085754 6.623621 -3.088197 25 H 1.0000 0 1.008 5.158507 11.463854 3.286458 26 H 1.0000 0 1.008 9.309985 12.742624 1.620514 27 H 1.0000 0 1.008 10.866853 10.958287 -2.410287 28 H 1.0000 0 1.008 8.236219 7.881702 -4.746959 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079458137224 0.00000000 0.00000000 C 1 2 0 1.437757407785 119.49646971 0.00000000 C 3 1 2 1.466385549095 119.45338279 1.52211504 O 4 3 1 1.236275734105 120.45179665 10.58188801 N 4 3 1 1.349699182088 119.10147437 191.90140988 H 6 4 3 1.003642858278 123.89227714 358.72352960 H 6 4 3 1.006305831689 117.95097870 187.39556397 C 1 2 3 1.383418863528 122.30121656 180.95327165 C 9 1 2 1.371779090359 121.77730870 179.57975714 C 3 1 2 1.366025856470 118.15550573 179.77181164 N 11 3 1 1.346258038080 122.79005397 1.06301192 C 12 11 3 1.445940669018 121.06589928 181.58713142 H 11 3 1 1.081441055051 123.08509663 182.60583508 H 9 1 2 1.084006956827 120.36951279 359.46362110 H 10 9 1 1.078396466507 124.70839592 179.83416999 C 13 12 11 1.504253340311 113.51257515 242.56316886 H 13 12 11 1.094173988167 108.98108823 120.08405324 H 13 12 11 1.091345220168 107.36799153 4.41218121 C 17 13 12 1.387531004269 120.09602660 222.04552679 C 20 17 13 1.385414946199 120.65879210 181.93653031 C 21 20 17 1.383981183104 120.08330790 359.29397727 C 22 21 20 1.386056639592 119.61871997 0.34526355 C 23 22 21 1.383111771462 120.17752447 0.00000000 H 24 23 22 1.084108582396 119.66437283 180.18014184 H 20 17 13 1.084433322418 119.55208110 2.04378075 H 21 20 17 1.083823913489 119.74961682 180.25753293 H 22 21 20 1.083323301655 120.22440489 180.26656278 H 23 22 21 1.083459776863 120.08073660 180.14157211 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039880252386 0.00000000 0.00000000 C 1 2 0 2.716967747729 119.49646971 0.00000000 C 3 1 2 2.771067094529 119.45338279 1.52211504 O 4 3 1 2.336222563470 120.45179665 10.58188801 N 4 3 1 2.550561817324 119.10147437 191.90140988 H 6 4 3 1.896610138411 123.89227714 358.72352960 H 6 4 3 1.901642428860 117.95097870 187.39556397 C 1 2 3 2.614282780568 122.30121656 180.95327165 C 9 1 2 2.592286797018 121.77730870 179.57975714 C 3 1 2 2.581414760583 118.15550573 179.77181164 N 11 3 1 2.544058997562 122.79005397 1.06301192 C 12 11 3 2.732431870343 121.06589928 181.58713142 H 11 3 1 2.043627424025 123.08509663 182.60583508 H 9 1 2 2.048476275668 120.36951279 359.46362110 H 10 9 1 2.037873985487 124.70839592 179.83416999 C 13 12 11 2.842626849224 113.51257515 242.56316886 H 13 12 11 2.067689180496 108.98108823 120.08405324 H 13 12 11 2.062343583681 107.36799153 4.41218121 C 17 13 12 2.622053600393 120.09602660 222.04552679 C 20 17 13 2.618054830157 120.65879210 181.93653031 C 21 20 17 2.615345410567 120.08330790 359.29397727 C 22 21 20 2.619267454932 119.61871997 0.34526355 C 23 22 21 2.613702460666 120.17752447 0.00000000 H 24 23 22 2.048668320161 119.66437283 180.18014184 H 20 17 13 2.049281989868 119.55208110 2.04378075 H 21 20 17 2.048130373890 119.74961682 180.25753293 H 22 21 20 2.047184354624 120.22440489 180.26656278 H 23 22 21 2.047442255390 120.08073660 180.14157211 ************************************************************ * 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 ... 7.768e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.108 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33448 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33448 Total number of batches ... 540 Average number of points per batch ... 61 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.55 (52.87%) Average number of basis functions per batch ... 304.12 (52.98%) Average number of large shells per batch ... 86.04 (71.38%) Average number of large basis fcns per batch ... 221.99 (72.99%) Maximum spatial batch extension ... 16.80, 15.67, 17.80 au Average spatial batch extension ... 0.42, 0.37, 0.47 au Time for grid setup = 0.178 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12229 ( 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 ... 12229 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 125.85 (55.20%) Average number of basis functions per batch ... 318.74 (55.53%) Average number of large shells per batch ... 91.52 (72.72%) Average number of large basis fcns per batch ... 237.22 (74.42%) Maximum spatial batch extension ... 16.16, 13.26, 17.04 au Average spatial batch extension ... 0.57, 0.44, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15437 ( 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 ... 15437 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 125.06 (54.85%) Average number of basis functions per batch ... 316.52 (55.14%) Average number of large shells per batch ... 90.36 (72.26%) Average number of large basis fcns per batch ... 233.82 (73.87%) Maximum spatial batch extension ... 14.31, 14.50, 19.41 au Average spatial batch extension ... 0.53, 0.42, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29153 ( 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 ... 29153 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 121.37 (53.23%) Average number of basis functions per batch ... 306.97 (53.48%) Average number of large shells per batch ... 86.77 (71.49%) Average number of large basis fcns per batch ... 224.03 (72.98%) Maximum spatial batch extension ... 16.09, 14.83, 18.67 au Average spatial batch extension ... 0.41, 0.35, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.628 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 927 GEPOL Volume ... 1751.5781 GEPOL Surface-area ... 907.5030 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7243021133 0.000000000000 0.00220698 0.00002762 0.0099014 0.009111470 1 -686.7253746508 -0.001072537465 0.00357722 0.00004884 0.0089050 0.008223969 2 -686.7270813062 -0.001706655472 0.00568232 0.00007938 0.0071254 0.006603945 3 -686.7290742826 -0.001992976377 0.00879051 0.00012271 0.0042775 0.003964378 *** 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 -686.73020251 -0.0011282258 0.000057 0.000057 0.000333 0.000004 *** Restarting incremental Fock matrix formation *** 5 -686.73020293 -0.0000004260 0.000039 0.000381 0.000272 0.000002 6 -686.73020271 0.0000002248 0.000085 0.000131 0.000181 0.000001 7 -686.73020304 -0.0000003325 0.000015 0.000230 0.000032 0.000000 8 -686.73020303 0.0000000167 0.000025 0.000039 0.000026 0.000000 9 -686.73020304 -0.0000000181 0.000004 0.000065 0.000017 0.000000 10 -686.73020304 0.0000000074 0.000003 0.000030 0.000010 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127554 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127554 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.91 (49.52%) Average number of basis functions per batch ... 284.19 (49.51%) Average number of large shells per batch ... 78.90 (69.88%) Average number of large basis fcns per batch ... 201.55 (70.92%) Maximum spatial batch extension ... 14.65, 14.63, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000438672 Integrated number of electrons ... 113.000038541 Previous integrated no of electrons ... 112.994304380 Old exchange energy = -10.865534756 Eh New exchange energy = -10.865480645 Eh Exchange energy change after final integration = 0.000054111 Eh Total energy after final integration = -686.730587603 Eh Final COS-X integration done in = 14.013 sec Total Energy : -686.73058760 Eh -18686.88931 eV Last Energy change ... -5.5513e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758879 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008879 Total SCF time: 0 days 0 hours 1 min 48 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730587602597 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000241516 0.000199205 0.001079564 2 H : -0.000124668 0.000024739 -0.000273452 3 C : -0.001014773 -0.000539134 -0.000605613 4 C : 0.000508431 0.000746403 0.000356386 5 O : -0.000353154 -0.000486397 -0.000088554 6 N : 0.000671571 -0.000011296 0.000096986 7 H : -0.000588636 0.000383547 -0.000138800 8 H : -0.000351476 0.000031488 0.000228498 9 C : -0.000504145 -0.000689887 -0.000390218 10 C : 0.000808511 0.000810422 0.000190549 11 C : 0.000406482 0.000360717 0.000329904 12 N : -0.000218850 -0.000364107 -0.000422501 13 C : -0.000134105 0.000251148 0.000045154 14 H : 0.000058851 0.000022025 0.000323093 15 H : 0.000110904 -0.000032181 -0.000024592 16 H : -0.000084762 -0.000013142 0.000147333 17 C : 0.000103969 0.000081203 0.000064656 18 H : -0.000031062 -0.000101558 0.000028042 19 H : 0.000079087 0.000041455 0.000130685 20 C : 0.000331330 -0.000169942 -0.000342413 21 C : -0.000104333 -0.000270550 -0.000515077 22 C : -0.000429148 -0.000119964 0.000357145 23 C : -0.000328662 0.000181641 0.000458865 24 C : 0.000545227 0.000313573 0.000022946 25 H : 0.000010373 0.000149956 0.000229777 26 H : 0.000169161 -0.000086292 -0.000147041 27 H : -0.000087141 -0.000220735 -0.000066114 28 H : -0.000208554 -0.000082868 0.000027189 29 H : -0.000098652 0.000124307 0.000155907 Difference to translation invariance: : -0.0006167091 0.0005337736 0.0012583023 Norm of the cartesian gradient ... 0.0032806142 RMS gradient ... 0.0003517188 MAX gradient ... 0.0010795635 ------- TIMINGS ------- Total SCF gradient time ... 25.724 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 1.0%) RI-J Coulomb gradient .... 2.144 sec ( 8.3%) COSX gradient .... 14.175 sec ( 55.1%) XC gradient .... 5.958 sec ( 23.2%) CPCM gradient .... 2.040 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.010 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730587603 Eh Current gradient norm .... 0.003280614 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 .... 0.980759388 Lowest eigenvalues of augmented Hessian: -0.000054465 0.000732624 0.005413938 0.007135364 0.014347907 Length of the computed step .... 0.199050296 The final length of the internal step .... 0.199050296 Converting the step to cartesian space: Initial RMS(Int)= 0.0164735197 Transforming coordinates: Iter 0: RMS(Cart)= 0.0740827399 RMS(Int)= 0.5194980535 Iter 1: RMS(Cart)= 0.0020862648 RMS(Int)= 0.0010538401 Iter 2: RMS(Cart)= 0.0001689021 RMS(Int)= 0.0000615509 Iter 3: RMS(Cart)= 0.0000139040 RMS(Int)= 0.0000075975 Iter 4: RMS(Cart)= 0.0000011935 RMS(Int)= 0.0000005681 Iter 5: RMS(Cart)= 0.0000001057 RMS(Int)= 0.0000000593 Iter 6: RMS(Cart)= 0.0000000094 RMS(Int)= 0.0000000055 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0029216003 0.0000050000 NO RMS gradient 0.0002308820 0.0001000000 NO MAX gradient 0.0008721751 0.0003000000 NO RMS step 0.0164735197 0.0020000000 NO MAX step 0.0897731952 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.20 Max(Dihed) 5.14 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0795 0.000033 0.0000 1.0795 2. B(C 2,C 0) 1.4378 0.000342 -0.0010 1.4367 3. B(C 3,C 2) 1.4664 -0.000282 0.0002 1.4666 4. B(O 4,C 3) 1.2363 0.000599 -0.0007 1.2356 5. B(N 5,C 3) 1.3497 0.000189 -0.0003 1.3494 6. B(H 6,N 5) 1.0036 0.000166 -0.0002 1.0035 7. B(H 7,N 5) 1.0063 0.000183 -0.0001 1.0062 8. B(C 8,C 0) 1.3834 -0.000122 0.0004 1.3838 9. B(C 9,C 8) 1.3718 0.000712 -0.0005 1.3712 10. B(C 10,C 2) 1.3660 0.000334 -0.0005 1.3655 11. B(N 11,C 10) 1.3463 -0.000269 0.0007 1.3470 12. B(N 11,C 9) 1.3963 0.000097 0.0002 1.3964 13. B(C 12,N 11) 1.4459 0.000072 -0.0008 1.4451 14. B(H 13,C 10) 1.0814 -0.000171 0.0002 1.0816 15. B(H 14,C 8) 1.0840 0.000071 -0.0001 1.0839 16. B(H 15,C 9) 1.0784 0.000001 0.0001 1.0785 17. B(C 16,C 12) 1.5043 -0.000068 0.0002 1.5044 18. B(H 17,C 12) 1.0942 -0.000069 -0.0001 1.0941 19. B(H 18,C 12) 1.0913 -0.000060 0.0002 1.0915 20. B(C 19,C 16) 1.3875 -0.000469 0.0002 1.3878 21. B(C 20,C 19) 1.3854 -0.000543 0.0001 1.3855 22. B(C 21,C 20) 1.3840 -0.000872 0.0003 1.3842 23. B(C 22,C 21) 1.3861 -0.000709 -0.0000 1.3860 24. B(C 23,C 22) 1.3831 -0.000763 0.0001 1.3832 25. B(C 23,C 16) 1.3896 -0.000493 0.0001 1.3897 26. B(H 24,C 23) 1.0841 -0.000216 0.0002 1.0843 27. B(H 25,C 19) 1.0844 -0.000232 0.0002 1.0846 28. B(H 26,C 20) 1.0838 -0.000231 0.0002 1.0840 29. B(H 27,C 21) 1.0833 -0.000207 0.0002 1.0835 30. B(H 28,C 22) 1.0835 -0.000199 0.0002 1.0837 31. A(H 1,C 0,C 2) 119.50 -0.000352 0.09 119.58 32. A(C 2,C 0,C 8) 118.20 0.000218 -0.06 118.14 33. A(H 1,C 0,C 8) 122.30 0.000132 0.04 122.34 34. A(C 0,C 2,C 10) 118.16 -0.000419 0.12 118.27 35. A(C 0,C 2,C 3) 119.45 0.000120 0.06 119.51 36. A(C 3,C 2,C 10) 122.37 0.000300 -0.16 122.21 37. A(C 2,C 3,O 4) 120.45 -0.000078 0.02 120.47 38. A(O 4,C 3,N 5) 120.43 -0.000546 0.20 120.63 39. A(C 2,C 3,N 5) 119.10 0.000623 -0.20 118.90 40. A(C 3,N 5,H 7) 117.95 -0.000508 0.18 118.13 41. A(C 3,N 5,H 6) 123.89 0.000781 -0.14 123.76 42. A(H 6,N 5,H 7) 117.61 -0.000307 0.10 117.72 43. A(C 0,C 8,H 14) 120.37 0.000012 0.01 120.38 44. A(C 9,C 8,H 14) 117.85 -0.000094 0.02 117.87 45. A(C 0,C 8,C 9) 121.78 0.000082 -0.03 121.74 46. A(C 8,C 9,N 11) 118.97 -0.000396 0.06 119.03 47. A(N 11,C 9,H 15) 116.32 0.000204 -0.01 116.31 48. A(C 8,C 9,H 15) 124.71 0.000191 0.01 124.72 49. A(C 2,C 10,N 11) 122.79 0.000261 -0.09 122.70 50. A(N 11,C 10,H 13) 114.11 -0.000257 0.11 114.22 51. A(C 2,C 10,H 13) 123.09 -0.000003 -0.02 123.06 52. A(C 10,N 11,C 12) 121.07 -0.000170 0.07 121.13 53. A(C 9,N 11,C 12) 118.80 -0.000082 0.02 118.82 54. A(C 9,N 11,C 10) 120.10 0.000252 -0.02 120.08 55. A(H 17,C 12,H 18) 107.09 -0.000053 -0.01 107.08 56. A(C 16,C 12,H 18) 110.04 0.000094 -0.02 110.02 57. A(N 11,C 12,H 18) 107.37 0.000151 0.02 107.39 58. A(C 16,C 12,H 17) 109.63 0.000194 0.05 109.68 59. A(N 11,C 12,H 17) 108.98 0.000071 0.02 109.00 60. A(N 11,C 12,C 16) 113.51 -0.000439 -0.06 113.45 61. A(C 12,C 16,C 19) 120.10 0.000413 0.01 120.11 62. A(C 19,C 16,C 23) 118.88 -0.000232 0.00 118.89 63. A(C 12,C 16,C 23) 121.01 -0.000181 -0.02 120.99 64. A(C 20,C 19,H 25) 119.79 -0.000065 -0.02 119.77 65. A(C 16,C 19,H 25) 119.55 0.000029 0.03 119.58 66. A(C 16,C 19,C 20) 120.66 0.000037 -0.01 120.65 67. A(C 21,C 20,H 26) 120.16 0.000005 0.00 120.16 68. A(C 19,C 20,H 26) 119.75 -0.000053 -0.00 119.75 69. A(C 19,C 20,C 21) 120.08 0.000048 0.00 120.09 70. A(C 22,C 21,H 27) 120.16 -0.000024 0.00 120.16 71. A(C 20,C 21,H 27) 120.22 0.000029 -0.01 120.21 72. A(C 20,C 21,C 22) 119.62 -0.000005 0.01 119.63 73. A(C 23,C 22,H 28) 119.74 0.000021 -0.00 119.74 74. A(C 21,C 22,H 28) 120.08 -0.000067 0.01 120.09 75. A(C 21,C 22,C 23) 120.18 0.000046 -0.01 120.17 76. A(C 22,C 23,H 24) 119.66 0.000054 0.00 119.67 77. A(C 16,C 23,H 24) 119.76 -0.000159 -0.01 119.75 78. A(C 16,C 23,C 22) 120.58 0.000105 0.01 120.58 79. D(C 10,C 2,C 0,C 8) -1.14 -0.000099 -0.53 -1.67 80. D(C 3,C 2,C 0,C 8) -179.39 -0.000141 0.02 -179.37 81. D(C 3,C 2,C 0,H 1) 1.52 0.000030 0.30 1.82 82. D(C 10,C 2,C 0,H 1) 179.77 0.000072 -0.25 179.52 83. D(N 5,C 3,C 2,C 10) 13.73 -0.000123 5.14 18.87 84. D(O 4,C 3,C 2,C 10) -167.59 -0.000131 4.77 -162.82 85. D(N 5,C 3,C 2,C 0) -168.10 -0.000093 4.57 -163.53 86. D(O 4,C 3,C 2,C 0) 10.58 -0.000100 4.19 14.78 87. D(H 7,N 5,C 3,O 4) 8.71 0.000137 1.80 10.51 88. D(H 6,N 5,C 3,O 4) -179.96 -0.000172 1.03 -178.92 89. D(H 7,N 5,C 3,C 2) -172.60 0.000135 1.41 -171.19 90. D(H 6,N 5,C 3,C 2) -1.28 -0.000173 0.65 -0.63 91. D(C 9,C 8,C 0,C 2) 0.52 0.000071 0.30 0.82 92. D(C 9,C 8,C 0,H 1) 179.58 -0.000110 0.04 179.62 93. D(H 14,C 8,C 0,H 1) -0.54 -0.000091 0.03 -0.51 94. D(H 14,C 8,C 0,C 2) -179.59 0.000091 0.29 -179.31 95. D(H 15,C 9,C 8,H 14) -0.05 -0.000105 0.17 0.11 96. D(N 11,C 9,C 8,H 14) -179.66 -0.000034 0.29 -179.37 97. D(N 11,C 9,C 8,C 0) 0.22 -0.000015 0.28 0.50 98. D(H 15,C 9,C 8,C 0) 179.83 -0.000086 0.15 179.99 99. D(H 13,C 10,C 2,C 3) 0.80 0.000106 0.22 1.02 100. D(H 13,C 10,C 2,C 0) -177.39 0.000066 0.80 -176.60 101. D(N 11,C 10,C 2,C 3) 179.26 0.000122 -0.39 178.87 102. D(N 11,C 10,C 2,C 0) 1.06 0.000082 0.19 1.25 103. D(C 9,N 11,C 10,H 13) 178.27 -0.000012 -0.16 178.11 104. D(C 9,N 11,C 10,C 2) -0.32 -0.000030 0.41 0.10 105. D(C 12,N 11,C 9,H 15) -1.86 0.000059 0.46 -1.40 106. D(C 12,N 11,C 9,C 8) 177.79 -0.000006 0.35 178.14 107. D(C 10,N 11,C 9,H 15) -180.00 0.000057 -0.53 -180.53 108. D(C 12,N 11,C 10,C 2) -178.41 -0.000034 -0.59 -179.01 109. D(C 10,N 11,C 9,C 8) -0.35 -0.000009 -0.64 -0.99 110. D(C 12,N 11,C 10,H 13) 0.17 -0.000016 -1.16 -0.99 111. D(H 18,C 12,N 11,C 10) 4.41 -0.000065 2.65 7.06 112. D(H 18,C 12,N 11,C 9) -173.71 -0.000076 1.66 -172.05 113. D(H 17,C 12,N 11,C 10) 120.08 -0.000011 2.66 122.74 114. D(H 17,C 12,N 11,C 9) -58.04 -0.000022 1.67 -56.37 115. D(C 16,C 12,N 11,C 10) -117.44 -0.000010 2.70 -114.73 116. D(C 16,C 12,N 11,C 9) 64.44 -0.000020 1.71 66.15 117. D(C 23,C 16,C 12,H 18) -77.04 -0.000010 -0.30 -77.34 118. D(C 23,C 16,C 12,H 17) 165.43 -0.000116 -0.32 165.12 119. D(C 23,C 16,C 12,N 11) 43.31 -0.000046 -0.34 42.97 120. D(C 19,C 16,C 12,H 18) 101.70 0.000024 -0.38 101.32 121. D(C 19,C 16,C 12,H 17) -15.83 -0.000083 -0.39 -16.23 122. D(C 19,C 16,C 12,N 11) -137.95 -0.000013 -0.41 -138.37 123. D(H 25,C 19,C 16,C 23) -179.19 0.000007 0.08 -179.11 124. D(H 25,C 19,C 16,C 12) 2.04 -0.000026 0.15 2.19 125. D(C 20,C 19,C 16,C 23) 0.70 0.000011 0.01 0.71 126. D(C 20,C 19,C 16,C 12) -178.06 -0.000022 0.08 -177.99 127. D(H 26,C 20,C 19,H 25) 0.15 0.000021 -0.02 0.13 128. D(H 26,C 20,C 19,C 16) -179.74 0.000017 0.05 -179.69 129. D(C 21,C 20,C 19,H 25) 179.19 -0.000024 0.00 179.19 130. D(C 21,C 20,C 19,C 16) -0.71 -0.000028 0.08 -0.63 131. D(H 27,C 21,C 20,H 26) -0.70 -0.000024 -0.00 -0.70 132. D(H 27,C 21,C 20,C 19) -179.73 0.000022 -0.03 -179.76 133. D(C 22,C 21,C 20,H 26) 179.38 -0.000016 -0.10 179.28 134. D(C 22,C 21,C 20,C 19) 0.35 0.000030 -0.12 0.22 135. D(H 28,C 22,C 21,H 27) 0.22 0.000007 -0.02 0.20 136. D(H 28,C 22,C 21,C 20) -179.86 -0.000002 0.07 -179.78 137. D(C 23,C 22,C 21,H 27) -179.91 -0.000009 -0.01 -179.93 138. D(C 23,C 22,C 21,C 20) 0.01 -0.000018 0.08 0.09 139. D(H 24,C 23,C 16,C 12) -1.78 0.000010 -0.17 -1.95 140. D(C 22,C 23,C 16,C 19) -0.34 0.000001 -0.05 -0.39 141. D(C 22,C 23,C 16,C 12) 178.41 0.000042 -0.13 178.28 142. D(H 24,C 23,C 22,H 28) 0.05 0.000019 0.05 0.10 143. D(H 24,C 23,C 22,C 21) -179.82 0.000035 0.05 -179.77 144. D(C 16,C 23,C 22,H 28) 179.86 -0.000014 0.01 179.87 145. D(C 16,C 23,C 22,C 21) -0.01 0.000002 0.01 0.00 146. D(H 24,C 23,C 16,C 19) 179.47 -0.000031 -0.09 179.38 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.056184 0.251722 0.441418 H -0.188479 -0.797287 0.370921 C -0.698020 1.207922 -0.320918 C -1.815082 0.748418 -1.152722 O -2.284386 -0.384468 -1.001086 N -2.297695 1.570125 -2.108037 H -1.940903 2.491864 -2.281338 H -3.145244 1.301517 -2.579222 C 1.095810 0.717502 1.227115 C 1.401868 2.052008 1.302303 C -0.373251 2.529122 -0.204463 N 0.636198 2.964598 0.573730 C 0.936682 4.373492 0.688108 H -0.923039 3.317662 -0.700275 H 1.695687 0.026665 1.808276 H 2.199743 2.466231 1.898125 C 2.281461 4.746376 0.126182 H 0.883867 4.664568 1.741470 H 0.148866 4.918542 0.164979 C 3.092835 5.646980 0.801801 C 4.315176 6.030030 0.273867 C 4.745351 5.504689 -0.932407 C 3.944657 4.598321 -1.609519 C 2.721861 4.222519 -1.083335 H 2.103612 3.510041 -1.618013 H 2.766663 6.051744 1.753740 H 4.939570 6.730638 0.816414 H 5.702660 5.799911 -1.345241 H 4.275558 4.179686 -2.552693 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.106171 0.475686 0.834160 1 H 1.0000 0 1.008 -0.356174 -1.506654 0.700940 2 C 6.0000 0 12.011 -1.319067 2.282642 -0.606447 3 C 6.0000 0 12.011 -3.430008 1.414304 -2.178329 4 O 8.0000 0 15.999 -4.316864 -0.726539 -1.891778 5 N 7.0000 0 14.007 -4.342015 2.967107 -3.983613 6 H 1.0000 0 1.008 -3.667775 4.708940 -4.311105 7 H 1.0000 0 1.008 -5.943650 2.459512 -4.874024 8 C 6.0000 0 12.011 2.070781 1.355883 2.318910 9 C 6.0000 0 12.011 2.649147 3.877734 2.460996 10 C 6.0000 0 12.011 -0.705343 4.779348 -0.386379 11 N 7.0000 0 14.007 1.202240 5.602279 1.084193 12 C 6.0000 0 12.011 1.770072 8.264702 1.300336 13 H 1.0000 0 1.008 -1.744291 6.269473 -1.323328 14 H 1.0000 0 1.008 3.204384 0.050389 3.417147 15 H 1.0000 0 1.008 4.156912 4.660501 3.586935 16 C 6.0000 0 12.011 4.311336 8.969351 0.238450 17 H 1.0000 0 1.008 1.670266 8.814756 3.290902 18 H 1.0000 0 1.008 0.281315 9.294697 0.311765 19 C 6.0000 0 12.011 5.844612 10.671247 1.515184 20 C 6.0000 0 12.011 8.154502 11.395105 0.517533 21 C 6.0000 0 12.011 8.967413 10.402355 -1.761993 22 C 6.0000 0 12.011 7.454322 8.689568 -3.041550 23 C 6.0000 0 12.011 5.143573 7.979404 -2.047207 24 H 1.0000 0 1.008 3.975251 6.633015 -3.057601 25 H 1.0000 0 1.008 5.228236 11.436139 3.314089 26 H 1.0000 0 1.008 9.334435 12.719062 1.542800 27 H 1.0000 0 1.008 10.776466 10.960244 -2.542138 28 H 1.0000 0 1.008 8.079633 7.898463 -4.823891 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079467610262 0.00000000 0.00000000 C 1 2 0 1.436766248197 119.54558068 0.00000000 C 3 1 2 1.466584314549 119.48825699 1.81802328 O 4 3 1 1.235584493743 120.46223126 14.77459842 N 4 3 1 1.349350185299 118.89275493 196.46936617 H 6 4 3 1.003462090719 123.67419688 359.38170665 H 6 4 3 1.006232829814 118.04883550 188.80579844 C 1 2 3 1.383868676681 122.30530443 181.23191471 C 9 1 2 1.371215044535 121.76115349 179.60892335 C 3 1 2 1.365506133431 118.28313027 179.50745461 N 11 3 1 1.346926588906 122.70679373 1.24244669 C 12 11 3 1.445113737829 121.11574847 180.99096828 H 11 3 1 1.081615097647 123.05179348 183.40077753 H 9 1 2 1.083908552093 120.37529023 359.48161624 H 10 9 1 1.078511917843 124.69464485 179.98864063 C 13 12 11 1.504405086030 113.45035489 245.26705464 H 13 12 11 1.094114664803 108.99786069 122.74417020 H 13 12 11 1.091511860349 107.38714778 7.06484688 C 17 13 12 1.387759759368 120.10832901 221.63283679 C 20 17 13 1.385481680459 120.64598804 182.01766173 C 21 20 17 1.384242769141 120.08626727 359.37187207 C 22 21 20 1.386035041714 119.62801124 0.22463509 C 23 22 21 1.383230783041 120.16617603 0.08691899 H 24 23 22 1.084314319422 119.66869956 180.22798791 H 20 17 13 1.084624589124 119.58039517 2.19886781 H 21 20 17 1.084009667488 119.74581745 180.30949283 H 22 21 20 1.083526641806 120.21094450 180.23833164 H 23 22 21 1.083664246323 120.09360672 180.21549437 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039898153834 0.00000000 0.00000000 C 1 2 0 2.715094727554 119.54558068 0.00000000 C 3 1 2 2.771442706802 119.48825699 1.81802328 O 4 3 1 2.334916308494 120.46223126 14.77459842 N 4 3 1 2.549902308971 118.89275493 196.46936617 H 6 4 3 1.896268537230 123.67419688 359.38170665 H 6 4 3 1.901504475310 118.04883550 188.80579844 C 1 2 3 2.615132804239 122.30530443 181.23191471 C 9 1 2 2.591220904884 121.76115349 179.60892335 C 3 1 2 2.580432626375 118.28313027 179.50745461 N 11 3 1 2.545322375530 122.70679373 1.24244669 C 12 11 3 2.730869196863 121.11574847 180.99096828 H 11 3 1 2.043956316867 123.05179348 183.40077753 H 9 1 2 2.048290317670 120.37529023 359.48161624 H 10 9 1 2.038092156893 124.69464485 179.98864063 C 13 12 11 2.842913607075 113.45035489 245.26705464 H 13 12 11 2.067577075585 108.99786069 122.74417020 H 13 12 11 2.062658487987 107.38714778 7.06484688 C 17 13 12 2.622485884882 120.10832901 221.63283679 C 20 17 13 2.618180939633 120.64598804 182.01766173 C 21 20 17 2.615839736537 120.08626727 359.37187207 C 22 21 20 2.619226640857 119.62801124 0.22463509 C 23 22 21 2.613927359958 120.16617603 0.08691899 H 24 23 22 2.049057106798 119.66869956 180.22798791 H 20 17 13 2.049643431561 119.58039517 2.19886781 H 21 20 17 2.048481398075 119.74581745 180.30949283 H 22 21 20 2.047568611821 120.21094450 180.23833164 H 23 22 21 2.047828646673 120.09360672 180.21549437 ************************************************************ * 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 ... 7.768e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.109 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33462 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33462 Total number of batches ... 540 Average number of points per batch ... 61 Average number of grid points per atom ... 1154 Average number of shells per batch ... 120.81 (52.99%) Average number of basis functions per batch ... 305.16 (53.16%) Average number of large shells per batch ... 86.06 (71.23%) Average number of large basis fcns per batch ... 221.77 (72.67%) Maximum spatial batch extension ... 16.76, 15.62, 18.46 au Average spatial batch extension ... 0.40, 0.34, 0.44 au Time for grid setup = 0.182 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12226 ( 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 ... 12226 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 126.22 (55.36%) Average number of basis functions per batch ... 320.22 (55.79%) Average number of large shells per batch ... 92.67 (73.42%) Average number of large basis fcns per batch ... 240.52 (75.11%) Maximum spatial batch extension ... 16.20, 13.32, 20.83 au Average spatial batch extension ... 0.58, 0.46, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15444 ( 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 ... 15444 Total number of batches ... 252 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 125.03 (54.84%) Average number of basis functions per batch ... 316.36 (55.12%) Average number of large shells per batch ... 90.48 (72.37%) Average number of large basis fcns per batch ... 234.42 (74.10%) Maximum spatial batch extension ... 14.37, 14.50, 19.35 au Average spatial batch extension ... 0.53, 0.42, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29172 ( 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 ... 29172 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 121.43 (53.26%) Average number of basis functions per batch ... 307.70 (53.61%) Average number of large shells per batch ... 87.10 (71.73%) Average number of large basis fcns per batch ... 224.83 (73.07%) Maximum spatial batch extension ... 16.05, 13.90, 18.76 au Average spatial batch extension ... 0.44, 0.35, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.614 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 980 GEPOL Volume ... 1751.2813 GEPOL Surface-area ... 907.8307 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7213303862 0.000000000000 0.00249021 0.00002585 0.0126361 0.011029488 1 -686.7229053638 -0.001574977673 0.00524216 0.00004577 0.0113632 0.009963532 2 -686.7254672029 -0.002561839061 0.00691047 0.00007010 0.0090948 0.007977601 3 -686.7284070616 -0.002939858677 0.01171952 0.00011070 0.0054627 0.004783311 *** 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 -686.73006913 -0.0016620728 0.000177 0.000177 0.000849 0.000004 *** Restarting incremental Fock matrix formation *** 5 -686.73006990 -0.0000007675 0.000098 0.001616 0.000818 0.000005 6 -686.73006994 -0.0000000339 0.000134 0.001261 0.000350 0.000003 7 -686.73007063 -0.0000006984 0.000028 0.000674 0.000141 0.000002 8 -686.73007066 -0.0000000239 0.000032 0.000483 0.000120 0.000001 9 -686.73007070 -0.0000000463 0.000016 0.000041 0.000104 0.000001 10 -686.73007071 -0.0000000044 0.000008 0.000021 0.000038 0.000000 11 -686.73007073 -0.0000000173 0.000004 0.000013 0.000020 0.000000 12 -686.73007071 0.0000000189 0.000004 0.000011 0.000016 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127542 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127542 Total number of batches ... 2007 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.96 (49.55%) Average number of basis functions per batch ... 284.08 (49.49%) Average number of large shells per batch ... 79.05 (69.98%) Average number of large basis fcns per batch ... 201.95 (71.09%) Maximum spatial batch extension ... 17.58, 14.57, 23.61 au Average spatial batch extension ... 0.26, 0.25, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000626252 Integrated number of electrons ... 113.000000166 Previous integrated no of electrons ... 112.992581873 Old exchange energy = -10.865655314 Eh New exchange energy = -10.865597064 Eh Exchange energy change after final integration = 0.000058251 Eh Total energy after final integration = -686.730638709 Eh Final COS-X integration done in = 14.063 sec Total Energy : -686.73063871 Eh -18686.89070 eV Last Energy change ... -1.4938e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758916 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008916 Total SCF time: 0 days 0 hours 2 min 4 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730638708844 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000379475 0.000353661 0.001206708 2 H : -0.000109201 0.000064686 -0.000278054 3 C : -0.001150021 -0.000709245 -0.000658007 4 C : 0.000279486 0.000694553 0.000515001 5 O : -0.000107709 -0.000085265 -0.000141679 6 N : 0.001019687 0.000177276 -0.000226761 7 H : -0.000822835 0.000052674 -0.000371505 8 H : -0.000233877 0.000258729 0.000450022 9 C : -0.000663222 -0.000839705 -0.000642713 10 C : 0.000723644 0.000851735 0.000229069 11 C : 0.000784564 0.000294501 0.000570666 12 N : -0.000547591 -0.000386061 -0.000737863 13 C : -0.000027436 0.000198060 0.000174067 14 H : 0.000237903 0.000229232 0.000657253 15 H : 0.000042682 -0.000004824 -0.000027694 16 H : -0.000047545 -0.000007209 0.000079957 17 C : -0.000110621 -0.000140472 0.000000468 18 H : -0.000030655 -0.000085261 0.000106745 19 H : 0.000039292 0.000035313 0.000157123 20 C : 0.000254398 -0.000122279 -0.000352979 21 C : -0.000153278 -0.000212120 -0.000406281 22 C : -0.000410967 -0.000202944 0.000280069 23 C : -0.000296550 0.000230251 0.000526490 24 C : 0.000601496 0.000313790 -0.000050276 25 H : -0.000113704 0.000028534 0.000227276 26 H : 0.000186853 -0.000047994 0.000004346 27 H : -0.000028652 -0.000153520 0.000025930 28 H : -0.000097583 -0.000059845 -0.000017871 29 H : -0.000071253 0.000053306 0.000029564 Difference to translation invariance: : -0.0004732215 0.0007795580 0.0013290746 Norm of the cartesian gradient ... 0.0038139693 RMS gradient ... 0.0004089004 MAX gradient ... 0.0012067084 ------- TIMINGS ------- Total SCF gradient time ... 25.993 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 0.9%) RI-J Coulomb gradient .... 2.161 sec ( 8.3%) COSX gradient .... 14.190 sec ( 54.6%) XC gradient .... 6.172 sec ( 23.7%) CPCM gradient .... 2.145 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.033 sec ( 0.1%) Potential .... 2.112 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730638709 Eh Current gradient norm .... 0.003813969 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 .... 0.995372730 Lowest eigenvalues of augmented Hessian: -0.000098152 0.002718813 0.005438732 0.007038202 0.013162467 Length of the computed step .... 0.096535868 The final length of the internal step .... 0.096535868 Converting the step to cartesian space: Initial RMS(Int)= 0.0079893653 Transforming coordinates: Iter 0: RMS(Cart)= 0.0341072675 RMS(Int)= 0.5191922342 Iter 1: RMS(Cart)= 0.0003748396 RMS(Int)= 0.0001594764 Iter 2: RMS(Cart)= 0.0000097906 RMS(Int)= 0.0000059103 Iter 3: RMS(Cart)= 0.0000004132 RMS(Int)= 0.0000002390 Iter 4: RMS(Cart)= 0.0000000160 RMS(Int)= 0.0000000120 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000511062 0.0000050000 NO RMS gradient 0.0003052223 0.0001000000 NO MAX gradient 0.0011187089 0.0003000000 NO RMS step 0.0079893653 0.0020000000 NO MAX step 0.0353770335 0.0040000000 NO ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.28 Max(Dihed) 2.03 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0795 -0.000000 -0.0001 1.0794 2. B(C 2,C 0) 1.4368 0.000305 -0.0008 1.4360 3. B(C 3,C 2) 1.4666 -0.000472 0.0021 1.4687 4. B(O 4,C 3) 1.2356 0.000153 -0.0004 1.2352 5. B(N 5,C 3) 1.3494 0.000301 -0.0007 1.3487 6. B(H 6,N 5) 1.0035 -0.000248 0.0001 1.0036 7. B(H 7,N 5) 1.0062 -0.000078 -0.0001 1.0062 8. B(C 8,C 0) 1.3839 -0.000360 0.0011 1.3849 9. B(C 9,C 8) 1.3712 0.000746 -0.0013 1.3700 10. B(C 10,C 2) 1.3655 0.000183 -0.0003 1.3653 11. B(N 11,C 10) 1.3469 -0.001100 0.0016 1.3485 12. B(N 11,C 9) 1.3964 -0.000045 0.0001 1.3965 13. B(C 12,N 11) 1.4451 -0.000235 -0.0000 1.4451 14. B(H 13,C 10) 1.0816 -0.000273 -0.0000 1.0816 15. B(H 14,C 8) 1.0839 0.000023 -0.0000 1.0839 16. B(H 15,C 9) 1.0785 -0.000002 0.0001 1.0786 17. B(C 16,C 12) 1.5044 -0.000327 -0.0000 1.5044 18. B(H 17,C 12) 1.0941 -0.000001 0.0001 1.0942 19. B(H 18,C 12) 1.0915 -0.000033 0.0000 1.0916 20. B(C 19,C 16) 1.3878 -0.000385 0.0005 1.3882 21. B(C 20,C 19) 1.3855 -0.000431 -0.0000 1.3855 22. B(C 21,C 20) 1.3842 -0.000579 0.0003 1.3845 23. B(C 22,C 21) 1.3860 -0.000626 -0.0001 1.3859 24. B(C 23,C 22) 1.3832 -0.000727 0.0003 1.3835 25. B(C 23,C 16) 1.3897 -0.000391 -0.0001 1.3896 26. B(H 24,C 23) 1.0843 -0.000046 0.0001 1.0844 27. B(H 25,C 19) 1.0846 -0.000097 0.0000 1.0847 28. B(H 26,C 20) 1.0840 -0.000123 0.0001 1.0841 29. B(H 27,C 21) 1.0835 -0.000089 0.0001 1.0836 30. B(H 28,C 22) 1.0837 -0.000042 0.0001 1.0837 31. A(H 1,C 0,C 2) 119.55 -0.000316 0.15 119.69 32. A(C 2,C 0,C 8) 118.14 0.000203 -0.05 118.08 33. A(H 1,C 0,C 8) 122.31 0.000108 -0.02 122.28 34. A(C 0,C 2,C 10) 118.28 -0.000568 0.12 118.40 35. A(C 0,C 2,C 3) 119.49 0.000254 -0.11 119.37 36. A(C 3,C 2,C 10) 122.19 0.000317 0.02 122.20 37. A(C 2,C 3,O 4) 120.46 -0.000308 -0.05 120.41 38. A(O 4,C 3,N 5) 120.62 -0.000600 0.12 120.75 39. A(C 2,C 3,N 5) 118.89 0.000903 -0.04 118.85 40. A(C 3,N 5,H 7) 118.05 -0.000673 0.28 118.33 41. A(C 3,N 5,H 6) 123.67 0.001119 -0.05 123.62 42. A(H 6,N 5,H 7) 117.63 -0.000485 0.22 117.85 43. A(C 0,C 8,H 14) 120.38 0.000021 0.03 120.40 44. A(C 9,C 8,H 14) 117.86 -0.000087 0.02 117.88 45. A(C 0,C 8,C 9) 121.76 0.000066 -0.04 121.72 46. A(C 8,C 9,N 11) 119.02 -0.000525 0.11 119.13 47. A(N 11,C 9,H 15) 116.29 0.000238 -0.02 116.27 48. A(C 8,C 9,H 15) 124.69 0.000286 -0.04 124.66 49. A(C 2,C 10,N 11) 122.71 0.000460 -0.09 122.62 50. A(N 11,C 10,H 13) 114.21 -0.000731 0.07 114.28 51. A(C 2,C 10,H 13) 123.05 0.000273 0.03 123.08 52. A(C 10,N 11,C 12) 121.12 -0.000678 0.04 121.16 53. A(C 9,N 11,C 12) 118.81 0.000322 0.03 118.84 54. A(C 9,N 11,C 10) 120.07 0.000357 -0.09 119.98 55. A(H 17,C 12,H 18) 107.08 -0.000114 -0.04 107.04 56. A(C 16,C 12,H 18) 110.02 0.000086 -0.03 109.99 57. A(N 11,C 12,H 18) 107.39 0.000179 0.02 107.41 58. A(C 16,C 12,H 17) 109.68 0.000517 -0.11 109.57 59. A(N 11,C 12,H 17) 109.00 0.000299 0.02 109.01 60. A(N 11,C 12,C 16) 113.45 -0.000933 0.14 113.59 61. A(C 12,C 16,C 19) 120.11 0.000643 -0.11 119.99 62. A(C 19,C 16,C 23) 118.89 -0.000131 -0.02 118.86 63. A(C 12,C 16,C 23) 120.99 -0.000512 0.14 121.13 64. A(C 20,C 19,H 25) 119.77 -0.000053 -0.03 119.75 65. A(C 16,C 19,H 25) 119.58 0.000119 -0.00 119.58 66. A(C 16,C 19,C 20) 120.65 -0.000065 0.03 120.67 67. A(C 21,C 20,H 26) 120.16 0.000027 0.01 120.17 68. A(C 19,C 20,H 26) 119.75 -0.000080 -0.00 119.75 69. A(C 19,C 20,C 21) 120.09 0.000052 -0.01 120.07 70. A(C 22,C 21,H 27) 120.16 -0.000058 0.02 120.18 71. A(C 20,C 21,H 27) 120.21 0.000045 -0.01 120.20 72. A(C 20,C 21,C 22) 119.63 0.000014 -0.01 119.62 73. A(C 23,C 22,H 28) 119.74 0.000002 -0.02 119.72 74. A(C 21,C 22,H 28) 120.09 -0.000005 -0.00 120.09 75. A(C 21,C 22,C 23) 120.17 0.000003 0.02 120.19 76. A(C 22,C 23,H 24) 119.67 0.000125 0.01 119.68 77. A(C 16,C 23,H 24) 119.75 -0.000253 -0.01 119.74 78. A(C 16,C 23,C 22) 120.58 0.000127 -0.00 120.58 79. D(C 10,C 2,C 0,C 8) -1.67 -0.000221 0.47 -1.20 80. D(C 3,C 2,C 0,C 8) -179.36 -0.000317 0.37 -179.00 81. D(C 3,C 2,C 0,H 1) 1.82 -0.000061 -0.22 1.60 82. D(C 10,C 2,C 0,H 1) 179.51 0.000035 -0.11 179.40 83. D(N 5,C 3,C 2,C 10) 18.87 0.000148 -2.03 16.85 84. D(O 4,C 3,C 2,C 10) -162.82 -0.000038 -1.68 -164.50 85. D(N 5,C 3,C 2,C 0) -163.53 0.000226 -1.92 -165.45 86. D(O 4,C 3,C 2,C 0) 14.77 0.000040 -1.57 13.20 87. D(H 7,N 5,C 3,O 4) 10.50 0.000351 -1.94 8.56 88. D(H 6,N 5,C 3,O 4) -178.92 0.000013 0.22 -178.70 89. D(H 7,N 5,C 3,C 2) -171.19 0.000170 -1.61 -172.80 90. D(H 6,N 5,C 3,C 2) -0.62 -0.000168 0.56 -0.06 91. D(C 9,C 8,C 0,C 2) 0.82 0.000089 -0.26 0.57 92. D(C 9,C 8,C 0,H 1) 179.61 -0.000179 0.35 179.96 93. D(H 14,C 8,C 0,H 1) -0.52 -0.000138 0.25 -0.26 94. D(H 14,C 8,C 0,C 2) -179.30 0.000130 -0.35 -179.65 95. D(H 15,C 9,C 8,H 14) 0.11 -0.000068 0.69 0.80 96. D(N 11,C 9,C 8,H 14) -179.38 0.000021 -0.09 -179.47 97. D(N 11,C 9,C 8,C 0) 0.50 0.000061 -0.18 0.32 98. D(H 15,C 9,C 8,C 0) 179.99 -0.000027 0.59 180.58 99. D(H 13,C 10,C 2,C 3) 1.02 0.000247 -0.39 0.64 100. D(H 13,C 10,C 2,C 0) -176.60 0.000151 -0.48 -177.08 101. D(N 11,C 10,C 2,C 3) 178.87 0.000316 -0.18 178.69 102. D(N 11,C 10,C 2,C 0) 1.24 0.000220 -0.27 0.97 103. D(C 9,N 11,C 10,H 13) 178.11 0.000010 0.02 178.13 104. D(C 9,N 11,C 10,C 2) 0.10 -0.000071 -0.16 -0.07 105. D(C 12,N 11,C 9,H 15) -1.40 0.000094 -0.96 -2.36 106. D(C 12,N 11,C 9,C 8) 178.13 0.000014 -0.24 177.90 107. D(C 10,N 11,C 9,H 15) 179.48 0.000003 -0.33 179.15 108. D(C 12,N 11,C 10,C 2) -179.01 -0.000173 0.48 -178.53 109. D(C 10,N 11,C 9,C 8) -0.99 -0.000077 0.39 -0.60 110. D(C 12,N 11,C 10,H 13) -0.99 -0.000092 0.67 -0.32 111. D(H 18,C 12,N 11,C 10) 7.06 0.000038 -1.15 5.91 112. D(H 18,C 12,N 11,C 9) -172.05 -0.000064 -0.51 -172.56 113. D(H 17,C 12,N 11,C 10) 122.74 0.000153 -1.18 121.56 114. D(H 17,C 12,N 11,C 9) -56.37 0.000051 -0.54 -56.91 115. D(C 16,C 12,N 11,C 10) -114.73 0.000398 -1.21 -115.95 116. D(C 16,C 12,N 11,C 9) 66.15 0.000296 -0.57 65.58 117. D(C 23,C 16,C 12,H 18) -77.34 0.000089 0.38 -76.96 118. D(C 23,C 16,C 12,H 17) 165.12 -0.000132 0.51 165.62 119. D(C 23,C 16,C 12,N 11) 42.97 -0.000250 0.47 43.44 120. D(C 19,C 16,C 12,H 18) 101.32 0.000076 0.33 101.65 121. D(C 19,C 16,C 12,H 17) -16.22 -0.000146 0.46 -15.77 122. D(C 19,C 16,C 12,N 11) -138.37 -0.000264 0.42 -137.95 123. D(H 25,C 19,C 16,C 23) -179.11 0.000005 0.02 -179.09 124. D(H 25,C 19,C 16,C 12) 2.20 0.000024 0.08 2.28 125. D(C 20,C 19,C 16,C 23) 0.71 0.000026 -0.00 0.71 126. D(C 20,C 19,C 16,C 12) -177.98 0.000045 0.06 -177.93 127. D(H 26,C 20,C 19,H 25) 0.13 0.000020 -0.01 0.12 128. D(H 26,C 20,C 19,C 16) -179.69 -0.000001 0.01 -179.68 129. D(C 21,C 20,C 19,H 25) 179.19 -0.000021 0.03 179.22 130. D(C 21,C 20,C 19,C 16) -0.63 -0.000042 0.05 -0.58 131. D(H 27,C 21,C 20,H 26) -0.70 -0.000022 0.01 -0.69 132. D(H 27,C 21,C 20,C 19) -179.76 0.000020 -0.03 -179.79 133. D(C 22,C 21,C 20,H 26) 179.28 -0.000010 -0.03 179.26 134. D(C 22,C 21,C 20,C 19) 0.22 0.000032 -0.07 0.16 135. D(H 28,C 22,C 21,H 27) 0.20 0.000013 -0.01 0.19 136. D(H 28,C 22,C 21,C 20) -179.78 0.000001 0.02 -179.76 137. D(C 23,C 22,C 21,H 27) -179.93 0.000005 0.00 -179.92 138. D(C 23,C 22,C 21,C 20) 0.09 -0.000007 0.04 0.13 139. D(H 24,C 23,C 16,C 12) -1.94 -0.000045 -0.07 -2.01 140. D(C 22,C 23,C 16,C 19) -0.39 -0.000003 -0.03 -0.42 141. D(C 22,C 23,C 16,C 12) 178.28 -0.000006 -0.07 178.21 142. D(H 24,C 23,C 22,H 28) 0.10 0.000025 -0.00 0.10 143. D(H 24,C 23,C 22,C 21) -179.77 0.000033 -0.02 -179.79 144. D(C 16,C 23,C 22,H 28) 179.87 -0.000016 0.02 179.89 145. D(C 16,C 23,C 22,C 21) -0.00 -0.000007 0.01 0.00 146. D(H 24,C 23,C 16,C 19) 179.38 -0.000042 -0.02 179.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.054898 0.249555 0.438227 H -0.192794 -0.799389 0.379517 C -0.703874 1.202527 -0.322080 C -1.830057 0.736905 -1.141790 O -2.278224 -0.405010 -0.997496 N -2.345637 1.567457 -2.070916 H -2.002233 2.495687 -2.236990 H -3.183580 1.284491 -2.550641 C 1.097822 0.720147 1.218594 C 1.403521 2.053938 1.284717 C -0.376714 2.523972 -0.219096 N 0.639173 2.963667 0.550979 C 0.937808 4.373239 0.661183 H -0.925987 3.308835 -0.721252 H 1.698632 0.032995 1.803142 H 2.209306 2.469829 1.868707 C 2.288794 4.746913 0.114926 H 0.872373 4.670419 1.712184 H 0.155963 4.915406 0.126149 C 3.091133 5.646588 0.803378 C 4.319316 6.033241 0.291897 C 4.764533 5.513159 -0.911488 C 3.973461 4.607734 -1.600840 C 2.744804 4.227874 -1.090718 H 2.134188 3.516198 -1.635261 H 2.753166 6.047596 1.752819 H 4.935998 6.732828 0.844603 H 5.726282 5.811538 -1.311745 H 4.316137 4.192802 -2.541528 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.103743 0.471590 0.828129 1 H 1.0000 0 1.008 -0.364329 -1.510626 0.717182 2 C 6.0000 0 12.011 -1.330130 2.272446 -0.608643 3 C 6.0000 0 12.011 -3.458307 1.392549 -2.157671 4 O 8.0000 0 15.999 -4.305219 -0.765358 -1.884995 5 N 7.0000 0 14.007 -4.432612 2.962065 -3.913465 6 H 1.0000 0 1.008 -3.783672 4.716165 -4.227299 7 H 1.0000 0 1.008 -6.016095 2.427336 -4.820014 8 C 6.0000 0 12.011 2.074584 1.360881 2.302810 9 C 6.0000 0 12.011 2.652270 3.881380 2.427763 10 C 6.0000 0 12.011 -0.711886 4.769616 -0.414032 11 N 7.0000 0 14.007 1.207863 5.600518 1.041200 12 C 6.0000 0 12.011 1.772201 8.264223 1.249456 13 H 1.0000 0 1.008 -1.749862 6.252792 -1.362968 14 H 1.0000 0 1.008 3.209950 0.062351 3.407444 15 H 1.0000 0 1.008 4.174983 4.667301 3.531344 16 C 6.0000 0 12.011 4.325194 8.970366 0.217179 17 H 1.0000 0 1.008 1.648546 8.825812 3.235559 18 H 1.0000 0 1.008 0.294728 9.288772 0.238387 19 C 6.0000 0 12.011 5.841394 10.670505 1.518165 20 C 6.0000 0 12.011 8.162324 11.401174 0.551606 21 C 6.0000 0 12.011 9.003662 10.418361 -1.722463 22 C 6.0000 0 12.011 7.508754 8.707355 -3.025149 23 C 6.0000 0 12.011 5.186928 7.989523 -2.061158 24 H 1.0000 0 1.008 4.033032 6.644651 -3.090195 25 H 1.0000 0 1.008 5.202730 11.428299 3.312349 26 H 1.0000 0 1.008 9.327684 12.723201 1.596068 27 H 1.0000 0 1.008 10.821106 10.982215 -2.478840 28 H 1.0000 0 1.008 8.156318 7.923248 -4.802792 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079389318653 0.00000000 0.00000000 C 1 2 0 1.435952096643 119.66154819 0.00000000 C 3 1 2 1.468678153867 119.36045868 1.60589198 O 4 3 1 1.235169428761 120.40584583 13.19827714 N 4 3 1 1.348671668964 118.84251345 194.55145876 H 6 4 3 1.003552748294 123.55933216 359.94432902 H 6 4 3 1.006158246620 118.27155232 187.19699261 C 1 2 3 1.384962352252 122.25261282 180.62257804 C 9 1 2 1.369971499116 121.73845708 179.96043411 C 3 1 2 1.365231821079 118.41139457 179.39617513 N 11 3 1 1.348471010996 122.63074735 0.96937452 C 12 11 3 1.445067940261 121.15126554 181.47554299 H 11 3 1 1.081605784543 123.06949737 182.91952805 H 9 1 2 1.083903500590 120.38901313 359.73852676 H 10 9 1 1.078563589020 124.62860571 180.59010545 C 13 12 11 1.504390951275 113.58951075 244.05300267 H 13 12 11 1.094166184705 109.01570517 121.56198354 H 13 12 11 1.091553471975 107.40295540 5.91081925 C 17 13 12 1.388210134348 119.99545401 222.05033950 C 20 17 13 1.385477249201 120.67252032 182.07026824 C 21 20 17 1.384499742401 120.07343205 359.41617578 C 22 21 20 1.385927397240 119.61612508 0.15743670 C 23 22 21 1.383516131952 120.19032211 0.12953427 H 24 23 22 1.084370970515 119.67722257 180.21624638 H 20 17 13 1.084650698022 119.57889824 2.26988840 H 21 20 17 1.084067180193 119.74583046 180.31500147 H 22 21 20 1.083604460820 120.20061801 180.21057730 H 23 22 21 1.083738639817 120.09173744 180.24324323 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039750204133 0.00000000 0.00000000 C 1 2 0 2.713556204086 119.66154819 0.00000000 C 3 1 2 2.775399489682 119.36045868 1.60589198 O 4 3 1 2.334131949350 120.40584583 13.19827714 N 4 3 1 2.548620098921 118.84251345 194.55145876 H 6 4 3 1.896439855219 123.55933216 359.94432902 H 6 4 3 1.901363533499 118.27155232 187.19699261 C 1 2 3 2.617199551548 122.25261282 180.62257804 C 9 1 2 2.588870944607 121.73845708 179.96043411 C 3 1 2 2.579914251155 118.41139457 179.39617513 N 11 3 1 2.548240910314 122.63074735 0.96937452 C 12 11 3 2.730782652002 121.15126554 181.47554299 H 11 3 1 2.043938717652 123.06949737 182.91952805 H 9 1 2 2.048280771713 120.38901313 359.73852676 H 10 9 1 2.038189801268 124.62860571 180.59010545 C 13 12 11 2.842886896258 113.58951075 244.05300267 H 13 12 11 2.067674434090 109.01570517 121.56198354 H 13 12 11 2.062737122564 107.40295540 5.91081925 C 17 13 12 2.623336970252 119.99545401 222.05033950 C 20 17 13 2.618172565769 120.67252032 182.07026824 C 21 20 17 2.616325345622 120.07343205 359.41617578 C 22 21 20 2.619023222281 119.61612508 0.15743670 C 23 22 21 2.614466591251 120.19032211 0.12953427 H 24 23 22 2.049164161848 119.67722257 180.21624638 H 20 17 13 2.049692770228 119.57889824 2.26988840 H 21 20 17 2.048590081337 119.74583046 180.31500147 H 22 21 20 2.047715668445 120.20061801 180.21057730 H 23 22 21 2.047969230002 120.09173744 180.24324323 ************************************************************ * 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 ... 7.778e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33448 ( 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 ... 33448 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.75 (52.96%) Average number of basis functions per batch ... 305.30 (53.19%) Average number of large shells per batch ... 86.14 (71.34%) Average number of large basis fcns per batch ... 222.17 (72.77%) Maximum spatial batch extension ... 16.77, 15.65, 17.83 au Average spatial batch extension ... 0.40, 0.36, 0.44 au Time for grid setup = 0.185 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12220 ( 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 ... 12220 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 126.00 (55.26%) Average number of basis functions per batch ... 318.81 (55.54%) Average number of large shells per batch ... 91.59 (72.69%) Average number of large basis fcns per batch ... 237.22 (74.41%) Maximum spatial batch extension ... 16.18, 13.29, 17.01 au Average spatial batch extension ... 0.60, 0.44, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15435 ( 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 ... 15435 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.67 (54.68%) Average number of basis functions per batch ... 315.64 (54.99%) Average number of large shells per batch ... 90.06 (72.24%) Average number of large basis fcns per batch ... 232.79 (73.75%) Maximum spatial batch extension ... 14.36, 14.50, 19.38 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29165 ( 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 ... 29165 Total number of batches ... 469 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 121.48 (53.28%) Average number of basis functions per batch ... 307.65 (53.60%) Average number of large shells per batch ... 87.07 (71.67%) Average number of large basis fcns per batch ... 225.03 (73.15%) Maximum spatial batch extension ... 16.06, 14.81, 18.74 au Average spatial batch extension ... 0.44, 0.36, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.618 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 972 GEPOL Volume ... 1750.4342 GEPOL Surface-area ... 907.4126 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7287871688 0.000000000000 0.00100681 0.00001456 0.0044360 0.004550201 1 -686.7290389633 -0.000251794498 0.00218389 0.00002363 0.0039937 0.004108985 2 -686.7294448811 -0.000405917822 0.00280046 0.00003594 0.0031953 0.003296096 3 -686.7299140085 -0.000469127382 0.00423467 0.00005453 0.0019171 0.001975622 *** 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 -686.73017932 -0.0002653073 0.000066 0.000066 0.000239 0.000002 *** Restarting incremental Fock matrix formation *** 5 -686.73017951 -0.0000001976 0.000055 0.000923 0.000198 0.000002 6 -686.73017949 0.0000000242 0.000071 0.000339 0.000265 0.000001 7 -686.73017965 -0.0000001606 0.000016 0.000384 0.000082 0.000001 8 -686.73017965 -0.0000000021 0.000015 0.000109 0.000028 0.000000 9 -686.73017967 -0.0000000165 0.000005 0.000060 0.000015 0.000000 10 -686.73017966 0.0000000047 0.000005 0.000009 0.000005 0.000000 **** Energy 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127552 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127552 Total number of batches ... 2007 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.96 (49.54%) Average number of basis functions per batch ... 284.09 (49.49%) Average number of large shells per batch ... 79.00 (69.94%) Average number of large basis fcns per batch ... 201.73 (71.01%) Maximum spatial batch extension ... 16.03, 14.60, 21.47 au Average spatial batch extension ... 0.26, 0.25, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000578109 Integrated number of electrons ... 113.000049200 Previous integrated no of electrons ... 112.992993432 Old exchange energy = -10.865526733 Eh New exchange energy = -10.865467870 Eh Exchange energy change after final integration = 0.000058864 Eh Total energy after final integration = -686.730698902 Eh Final COS-X integration done in = 14.007 sec Total Energy : -686.73069890 Eh -18686.89234 eV Last Energy change ... 7.9345e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758932 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008932 Total SCF time: 0 days 0 hours 1 min 48 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730698901525 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000067076 0.000228755 0.000332747 2 H : -0.000059526 0.000011889 -0.000099072 3 C : -0.000214648 -0.000372847 0.000115837 4 C : -0.000292405 0.000189762 -0.000050194 5 O : -0.000005250 0.000107559 0.000074705 6 N : 0.000588328 0.000010291 -0.000003650 7 H : -0.000549410 0.000291334 0.000048425 8 H : -0.000199524 0.000188254 0.000226922 9 C : -0.000101216 -0.000209536 -0.000284250 10 C : 0.000198657 0.000118970 0.000306882 11 C : 0.000068385 0.000268927 -0.000244690 12 N : 0.000018437 -0.000084404 0.000011480 13 C : 0.000001455 0.000136201 0.000256612 14 H : 0.000060834 0.000049707 0.000280401 15 H : -0.000020101 0.000018177 0.000065194 16 H : 0.000094949 -0.000046795 -0.000072510 17 C : -0.000285275 -0.000459460 -0.000246177 18 H : 0.000026803 -0.000044002 0.000038562 19 H : 0.000042333 0.000125878 0.000163763 20 C : 0.000234633 0.000070084 -0.000261556 21 C : -0.000057126 -0.000206696 -0.000207278 22 C : -0.000494027 -0.000227758 -0.000017728 23 C : -0.000119745 0.000308222 0.000608773 24 C : 0.000560975 0.000388731 -0.000023461 25 H : -0.000094206 0.000016954 0.000214835 26 H : 0.000210582 -0.000032825 0.000029502 27 H : -0.000013339 -0.000123664 0.000053597 28 H : -0.000032126 -0.000016101 -0.000003138 29 H : -0.000056304 0.000035973 -0.000010987 Difference to translation invariance: : -0.0005549360 0.0007415793 0.0013035457 Norm of the cartesian gradient ... 0.0019970186 RMS gradient ... 0.0002141029 MAX gradient ... 0.0006087734 ------- TIMINGS ------- Total SCF gradient time ... 25.884 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 1.0%) RI-J Coulomb gradient .... 2.144 sec ( 8.3%) COSX gradient .... 14.183 sec ( 54.8%) XC gradient .... 6.028 sec ( 23.3%) CPCM gradient .... 2.139 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.033 sec ( 0.1%) Potential .... 2.106 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730698902 Eh Current gradient norm .... 0.001997019 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 .... 0.998043861 Lowest eigenvalues of augmented Hessian: -0.000036495 0.003654506 0.005410360 0.007220878 0.009549826 Length of the computed step .... 0.062640150 The final length of the internal step .... 0.062640150 Converting the step to cartesian space: Initial RMS(Int)= 0.0051841357 Transforming coordinates: Iter 0: RMS(Cart)= 0.0167750702 RMS(Int)= 0.5198413164 Iter 1: RMS(Cart)= 0.0002332698 RMS(Int)= 0.0001314912 Iter 2: RMS(Cart)= 0.0000061801 RMS(Int)= 0.0000027877 Iter 3: RMS(Cart)= 0.0000002149 RMS(Int)= 0.0000001455 Iter 4: RMS(Cart)= 0.0000000063 RMS(Int)= 0.0000000039 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000601927 0.0000050000 NO RMS gradient 0.0001390550 0.0001000000 NO MAX gradient 0.0006436075 0.0003000000 NO RMS step 0.0051841357 0.0020000000 NO MAX step 0.0258204687 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.23 Max(Dihed) 1.48 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(H 1,C 0) 1.0794 0.000026 -0.0001 1.0793 2. B(C 2,C 0) 1.4360 0.000027 -0.0009 1.4350 3. B(C 3,C 2) 1.4687 0.000033 0.0014 1.4701 4. B(O 4,C 3) 1.2352 -0.000041 -0.0006 1.2345 5. B(N 5,C 3) 1.3487 0.000069 -0.0006 1.3481 6. B(H 6,N 5) 1.0036 0.000011 0.0000 1.0036 7. B(H 7,N 5) 1.0062 0.000012 -0.0000 1.0061 8. B(C 8,C 0) 1.3850 0.000002 0.0009 1.3859 9. B(C 9,C 8) 1.3700 0.000152 -0.0010 1.3690 10. B(C 10,C 2) 1.3652 0.000104 -0.0005 1.3647 11. B(N 11,C 10) 1.3485 -0.000037 0.0015 1.3500 12. B(N 11,C 9) 1.3965 0.000103 0.0001 1.3966 13. B(C 12,N 11) 1.4451 -0.000055 -0.0003 1.4447 14. B(H 13,C 10) 1.0816 -0.000141 0.0002 1.0818 15. B(H 14,C 8) 1.0839 0.000022 -0.0001 1.0838 16. B(H 15,C 9) 1.0786 0.000005 0.0001 1.0786 17. B(C 16,C 12) 1.5044 -0.000161 0.0002 1.5046 18. B(H 17,C 12) 1.0942 -0.000056 0.0001 1.0942 19. B(H 18,C 12) 1.0916 0.000002 0.0001 1.0917 20. B(C 19,C 16) 1.3882 -0.000081 0.0002 1.3884 21. B(C 20,C 19) 1.3855 -0.000385 0.0001 1.3856 22. B(C 21,C 20) 1.3845 -0.000450 0.0003 1.3848 23. B(C 22,C 21) 1.3859 -0.000644 0.0002 1.3861 24. B(C 23,C 22) 1.3835 -0.000474 0.0003 1.3838 25. B(C 23,C 16) 1.3896 -0.000350 0.0000 1.3896 26. B(H 24,C 23) 1.0844 -0.000051 0.0001 1.0845 27. B(H 25,C 19) 1.0847 -0.000075 0.0001 1.0847 28. B(H 26,C 20) 1.0841 -0.000075 0.0001 1.0841 29. B(H 27,C 21) 1.0836 -0.000024 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000000 0.0000 1.0838 31. A(H 1,C 0,C 2) 119.66 -0.000112 0.11 119.77 32. A(C 2,C 0,C 8) 118.08 0.000114 -0.08 118.01 33. A(H 1,C 0,C 8) 122.25 -0.000003 -0.00 122.25 34. A(C 0,C 2,C 10) 118.41 -0.000144 0.14 118.56 35. A(C 0,C 2,C 3) 119.36 0.000129 -0.09 119.27 36. A(C 3,C 2,C 10) 122.19 0.000016 -0.05 122.14 37. A(C 2,C 3,O 4) 120.41 -0.000242 -0.01 120.40 38. A(O 4,C 3,N 5) 120.74 -0.000080 0.15 120.89 39. A(C 2,C 3,N 5) 118.84 0.000322 -0.14 118.70 40. A(C 3,N 5,H 7) 118.27 -0.000280 0.21 118.48 41. A(C 3,N 5,H 6) 123.56 0.000495 -0.23 123.33 42. A(H 6,N 5,H 7) 117.79 -0.000248 0.13 117.92 43. A(C 0,C 8,H 14) 120.39 0.000040 -0.00 120.39 44. A(C 9,C 8,H 14) 117.87 -0.000091 0.03 117.90 45. A(C 0,C 8,C 9) 121.74 0.000052 -0.02 121.71 46. A(C 8,C 9,N 11) 119.13 -0.000204 0.10 119.22 47. A(N 11,C 9,H 15) 116.24 0.000105 -0.04 116.21 48. A(C 8,C 9,H 15) 124.63 0.000099 -0.07 124.56 49. A(C 2,C 10,N 11) 122.63 0.000040 -0.08 122.55 50. A(N 11,C 10,H 13) 114.27 -0.000134 0.10 114.37 51. A(C 2,C 10,H 13) 123.07 0.000094 -0.03 123.04 52. A(C 10,N 11,C 12) 121.15 -0.000339 0.08 121.24 53. A(C 9,N 11,C 12) 118.83 0.000199 -0.02 118.81 54. A(C 9,N 11,C 10) 120.00 0.000140 -0.09 119.90 55. A(H 17,C 12,H 18) 107.04 -0.000058 -0.02 107.02 56. A(C 16,C 12,H 18) 109.99 -0.000029 -0.03 109.96 57. A(N 11,C 12,H 18) 107.40 0.000088 0.01 107.41 58. A(C 16,C 12,H 17) 109.57 0.000168 -0.06 109.51 59. A(N 11,C 12,H 17) 109.02 0.000121 0.03 109.04 60. A(N 11,C 12,C 16) 113.59 -0.000280 0.07 113.66 61. A(C 12,C 16,C 19) 120.00 0.000096 -0.03 119.97 62. A(C 19,C 16,C 23) 118.86 -0.000249 0.01 118.87 63. A(C 12,C 16,C 23) 121.13 0.000152 0.02 121.15 64. A(C 20,C 19,H 25) 119.75 -0.000142 -0.00 119.75 65. A(C 16,C 19,H 25) 119.58 0.000092 -0.00 119.58 66. A(C 16,C 19,C 20) 120.67 0.000050 0.00 120.68 67. A(C 21,C 20,H 26) 120.17 0.000066 0.00 120.18 68. A(C 19,C 20,H 26) 119.75 -0.000073 0.01 119.75 69. A(C 19,C 20,C 21) 120.07 0.000006 -0.01 120.07 70. A(C 22,C 21,H 27) 120.18 0.000010 0.01 120.19 71. A(C 20,C 21,H 27) 120.20 -0.000003 -0.01 120.19 72. A(C 20,C 21,C 22) 119.62 -0.000007 -0.00 119.62 73. A(C 23,C 22,H 28) 119.72 -0.000037 -0.01 119.71 74. A(C 21,C 22,H 28) 120.09 -0.000060 0.01 120.10 75. A(C 21,C 22,C 23) 120.19 0.000097 0.00 120.19 76. A(C 22,C 23,H 24) 119.68 0.000112 -0.00 119.67 77. A(C 16,C 23,H 24) 119.74 -0.000214 0.01 119.75 78. A(C 16,C 23,C 22) 120.58 0.000103 -0.00 120.58 79. D(C 10,C 2,C 0,C 8) -1.20 -0.000050 0.18 -1.02 80. D(C 3,C 2,C 0,C 8) -178.99 -0.000090 0.47 -178.52 81. D(C 3,C 2,C 0,H 1) 1.61 -0.000015 0.24 1.84 82. D(C 10,C 2,C 0,H 1) 179.40 0.000024 -0.05 179.35 83. D(N 5,C 3,C 2,C 10) 16.85 -0.000114 1.42 18.26 84. D(O 4,C 3,C 2,C 10) -164.51 -0.000120 1.48 -163.03 85. D(N 5,C 3,C 2,C 0) -165.45 -0.000077 1.11 -164.34 86. D(O 4,C 3,C 2,C 0) 13.20 -0.000083 1.17 14.37 87. D(H 7,N 5,C 3,O 4) 8.55 0.000110 -0.73 7.83 88. D(H 6,N 5,C 3,O 4) -178.70 -0.000230 0.94 -177.76 89. D(H 7,N 5,C 3,C 2) -172.80 0.000102 -0.66 -173.47 90. D(H 6,N 5,C 3,C 2) -0.06 -0.000238 1.00 0.94 91. D(C 9,C 8,C 0,C 2) 0.57 0.000030 -0.12 0.46 92. D(C 9,C 8,C 0,H 1) 179.96 -0.000047 0.13 180.09 93. D(H 14,C 8,C 0,H 1) -0.26 -0.000072 0.13 -0.13 94. D(H 14,C 8,C 0,C 2) -179.65 0.000005 -0.11 -179.76 95. D(H 15,C 9,C 8,H 14) 0.81 0.000062 0.26 1.06 96. D(N 11,C 9,C 8,H 14) -179.46 0.000034 -0.06 -179.53 97. D(N 11,C 9,C 8,C 0) 0.32 0.000010 -0.06 0.26 98. D(H 15,C 9,C 8,C 0) -179.41 0.000038 0.26 -179.15 99. D(H 13,C 10,C 2,C 3) 0.64 0.000077 -0.32 0.32 100. D(H 13,C 10,C 2,C 0) -177.08 0.000034 -0.01 -177.09 101. D(N 11,C 10,C 2,C 3) 178.69 0.000076 -0.39 178.30 102. D(N 11,C 10,C 2,C 0) 0.97 0.000032 -0.08 0.89 103. D(C 9,N 11,C 10,H 13) 178.14 0.000010 -0.16 177.98 104. D(C 9,N 11,C 10,C 2) -0.07 0.000007 -0.10 -0.16 105. D(C 12,N 11,C 9,H 15) -2.35 -0.000022 -0.25 -2.61 106. D(C 12,N 11,C 9,C 8) 177.90 0.000004 0.03 177.92 107. D(C 10,N 11,C 9,H 15) 179.15 -0.000055 -0.12 179.04 108. D(C 12,N 11,C 10,C 2) -178.52 -0.000036 0.05 -178.47 109. D(C 10,N 11,C 9,C 8) -0.60 -0.000029 0.16 -0.43 110. D(C 12,N 11,C 10,H 13) -0.32 -0.000033 -0.02 -0.33 111. D(H 18,C 12,N 11,C 10) 5.91 0.000011 -0.22 5.69 112. D(H 18,C 12,N 11,C 9) -172.56 -0.000030 -0.08 -172.64 113. D(H 17,C 12,N 11,C 10) 121.56 0.000052 -0.23 121.33 114. D(H 17,C 12,N 11,C 9) -56.91 0.000010 -0.09 -57.00 115. D(C 16,C 12,N 11,C 10) -115.95 0.000165 -0.26 -116.20 116. D(C 16,C 12,N 11,C 9) 65.58 0.000124 -0.11 65.47 117. D(C 23,C 16,C 12,H 18) -76.96 -0.000032 0.46 -76.50 118. D(C 23,C 16,C 12,H 17) 165.62 -0.000043 0.54 166.17 119. D(C 23,C 16,C 12,N 11) 43.44 -0.000130 0.51 43.96 120. D(C 19,C 16,C 12,H 18) 101.64 -0.000060 0.52 102.17 121. D(C 19,C 16,C 12,H 17) -15.77 -0.000071 0.61 -15.16 122. D(C 19,C 16,C 12,N 11) -137.95 -0.000158 0.58 -137.37 123. D(H 25,C 19,C 16,C 23) -179.09 0.000020 0.04 -179.05 124. D(H 25,C 19,C 16,C 12) 2.27 0.000041 -0.00 2.27 125. D(C 20,C 19,C 16,C 23) 0.71 0.000012 0.03 0.74 126. D(C 20,C 19,C 16,C 12) -177.93 0.000034 -0.01 -177.94 127. D(H 26,C 20,C 19,H 25) 0.12 0.000007 -0.01 0.10 128. D(H 26,C 20,C 19,C 16) -179.68 0.000013 0.00 -179.68 129. D(C 21,C 20,C 19,H 25) 179.22 -0.000006 0.01 179.23 130. D(C 21,C 20,C 19,C 16) -0.58 0.000001 0.02 -0.56 131. D(H 27,C 21,C 20,H 26) -0.69 -0.000008 -0.00 -0.70 132. D(H 27,C 21,C 20,C 19) -179.79 0.000006 -0.03 -179.82 133. D(C 22,C 21,C 20,H 26) 179.25 -0.000036 -0.02 179.24 134. D(C 22,C 21,C 20,C 19) 0.16 -0.000022 -0.05 0.11 135. D(H 28,C 22,C 21,H 27) 0.19 -0.000001 0.01 0.20 136. D(H 28,C 22,C 21,C 20) -179.76 0.000027 0.03 -179.73 137. D(C 23,C 22,C 21,H 27) -179.92 0.000000 -0.00 -179.93 138. D(C 23,C 22,C 21,C 20) 0.13 0.000028 0.01 0.14 139. D(H 24,C 23,C 16,C 12) -2.01 -0.000069 0.03 -1.98 140. D(C 22,C 23,C 16,C 19) -0.42 -0.000006 -0.06 -0.48 141. D(C 22,C 23,C 16,C 12) 178.20 -0.000029 0.00 178.21 142. D(H 24,C 23,C 22,H 28) 0.10 0.000028 -0.00 0.10 143. D(H 24,C 23,C 22,C 21) -179.78 0.000027 0.02 -179.77 144. D(C 16,C 23,C 22,H 28) 179.89 -0.000012 0.02 179.91 145. D(C 16,C 23,C 22,C 21) 0.00 -0.000014 0.04 0.04 146. D(H 24,C 23,C 16,C 19) 179.37 -0.000046 -0.03 179.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 31 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.054256 0.249713 0.437688 H -0.193482 -0.799312 0.381998 C -0.706578 1.202346 -0.319254 C -1.841018 0.735251 -1.129170 O -2.303824 -0.396970 -0.961849 N -2.345088 1.556554 -2.071856 H -1.976698 2.470644 -2.261269 H -3.181598 1.275970 -2.555382 C 1.098476 0.722357 1.216729 C 1.402403 2.055635 1.280981 C -0.380964 2.523926 -0.220136 N 0.638056 2.965482 0.547296 C 0.937601 4.374553 0.656959 H -0.933798 3.306888 -0.721803 H 1.700714 0.036239 1.800906 H 2.211307 2.471604 1.860732 C 2.289435 4.748614 0.112590 H 0.871463 4.672841 1.707687 H 0.156647 4.917325 0.120996 C 3.095071 5.639726 0.808745 C 4.324485 6.026888 0.300264 C 4.767434 5.516086 -0.908299 C 3.973227 4.618879 -1.605087 C 2.743505 4.238087 -1.097448 H 2.130609 3.532741 -1.647792 H 2.758802 6.033340 1.761943 H 4.943710 6.719614 0.858848 H 5.729898 5.815239 -1.306374 H 4.314158 4.210878 -2.549462 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.102530 0.471889 0.827111 1 H 1.0000 0 1.008 -0.365629 -1.510481 0.721871 2 C 6.0000 0 12.011 -1.335239 2.272104 -0.603303 3 C 6.0000 0 12.011 -3.479019 1.389424 -2.133822 4 O 8.0000 0 15.999 -4.353597 -0.750164 -1.817632 5 N 7.0000 0 14.007 -4.431574 2.941460 -3.915241 6 H 1.0000 0 1.008 -3.735419 4.668841 -4.273180 7 H 1.0000 0 1.008 -6.012349 2.411235 -4.828972 8 C 6.0000 0 12.011 2.075819 1.365057 2.299285 9 C 6.0000 0 12.011 2.650157 3.884588 2.420703 10 C 6.0000 0 12.011 -0.719918 4.769528 -0.415996 11 N 7.0000 0 14.007 1.205751 5.603949 1.034240 12 C 6.0000 0 12.011 1.771809 8.266707 1.241472 13 H 1.0000 0 1.008 -1.764623 6.249112 -1.364010 14 H 1.0000 0 1.008 3.213884 0.068482 3.403219 15 H 1.0000 0 1.008 4.178765 4.670655 3.516274 16 C 6.0000 0 12.011 4.326405 8.973581 0.212764 17 H 1.0000 0 1.008 1.646827 8.830389 3.227061 18 H 1.0000 0 1.008 0.296020 9.292398 0.228649 19 C 6.0000 0 12.011 5.848836 10.657538 1.528306 20 C 6.0000 0 12.011 8.172093 11.389168 0.567417 21 C 6.0000 0 12.011 9.009145 10.423891 -1.716436 22 C 6.0000 0 12.011 7.508312 8.728417 -3.033175 23 C 6.0000 0 12.011 5.184474 8.008824 -2.073876 24 H 1.0000 0 1.008 4.026268 6.675913 -3.113877 25 H 1.0000 0 1.008 5.213380 11.401359 3.329590 26 H 1.0000 0 1.008 9.342258 12.698231 1.622988 27 H 1.0000 0 1.008 10.827938 10.989210 -2.468689 28 H 1.0000 0 1.008 8.152577 7.957407 -4.817784 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079318905044 0.00000000 0.00000000 C 1 2 0 1.435039869465 119.75511903 0.00000000 C 3 1 2 1.470065915565 119.26288568 1.84841385 O 4 3 1 1.234549040895 120.39927145 14.37241390 N 4 3 1 1.348066103781 118.70090550 195.66207382 H 6 4 3 1.003568245288 123.34294300 0.94236814 H 6 4 3 1.006117851941 118.49290202 186.53384407 C 1 2 3 1.385890350088 122.23659980 180.37515068 C 9 1 2 1.368989114872 121.72221383 180.08813367 C 3 1 2 1.364706046169 118.55806680 179.34219080 N 11 3 1 1.349935410893 122.55820311 0.88906651 C 12 11 3 1.444725849228 121.24411699 181.52398820 H 11 3 1 1.081815881752 123.04297593 182.90758995 H 9 1 2 1.083840886391 120.38107124 359.87044876 H 10 9 1 1.078642180306 124.56201374 180.84640002 C 13 12 11 1.504564724174 113.65999969 243.80199356 H 13 12 11 1.094248677891 109.03969992 121.32877095 H 13 12 11 1.091671927397 107.41758073 5.68728692 C 17 13 12 1.388438436015 119.96687526 222.62221054 C 20 17 13 1.385606912639 120.67526702 182.04395750 C 21 20 17 1.384827493791 120.06628972 359.43808398 C 22 21 20 1.386094547162 119.61692159 0.11325209 C 23 22 21 1.383805039692 120.19136939 0.14423917 H 24 23 22 1.084451045064 119.67301223 180.22822762 H 20 17 13 1.084709619490 119.57874856 2.25812189 H 21 20 17 1.084124241373 119.75222605 180.31443224 H 22 21 20 1.083648211265 120.18886947 180.18289181 H 23 22 21 1.083762529701 120.09790749 180.27302183 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039617141696 0.00000000 0.00000000 C 1 2 0 2.711832344547 119.75511903 0.00000000 C 3 1 2 2.778021979229 119.26288568 1.84841385 O 4 3 1 2.332959586186 120.39927145 14.37241390 N 4 3 1 2.547475746568 118.70090550 195.66207382 H 6 4 3 1.896469140294 123.34294300 0.94236814 H 6 4 3 1.901287198618 118.49290202 186.53384407 C 1 2 3 2.618953213310 122.23659980 180.37515068 C 9 1 2 2.587014507427 121.72221383 180.08813367 C 3 1 2 2.578920680565 118.55806680 179.34219080 N 11 3 1 2.551008225071 122.55820311 0.88906651 C 12 11 3 2.730136193638 121.24411699 181.52398820 H 11 3 1 2.044335743837 123.04297593 182.90758995 H 9 1 2 2.048162448026 120.38107124 359.87044876 H 10 9 1 2.038338317275 124.56201374 180.84640002 C 13 12 11 2.843215279448 113.65999969 243.80199356 H 13 12 11 2.067830323620 109.03969992 121.32877095 H 13 12 11 2.062960970870 107.41758073 5.68728692 C 17 13 12 2.623768397879 119.96687526 222.62221054 C 20 17 13 2.618417594156 120.67526702 182.04395750 C 21 20 17 2.616944705990 120.06628972 359.43808398 C 22 21 20 2.619339089858 119.61692159 0.11325209 C 23 22 21 2.615012547759 120.19136939 0.14423917 H 24 23 22 2.049315480816 119.67301223 180.22822762 H 20 17 13 2.049804115666 119.57874856 2.25812189 H 21 20 17 2.048697911341 119.75222605 180.31443224 H 22 21 20 2.047798344805 120.18886947 180.18289181 H 23 22 21 2.048014375340 120.09790749 180.27302183 ************************************************************ * 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 ... 7.790e-06 Time for diagonalization ... 0.060 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.115 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33448 ( 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 ... 33448 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.32 (52.77%) Average number of basis functions per batch ... 303.88 (52.94%) Average number of large shells per batch ... 85.81 (71.32%) Average number of large basis fcns per batch ... 221.70 (72.95%) Maximum spatial batch extension ... 16.78, 15.65, 18.37 au Average spatial batch extension ... 0.40, 0.35, 0.44 au Time for grid setup = 0.182 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12221 ( 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 ... 12221 Total number of batches ... 203 Average number of points per batch ... 60 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.96 (55.25%) Average number of basis functions per batch ... 318.93 (55.56%) Average number of large shells per batch ... 91.63 (72.74%) Average number of large basis fcns per batch ... 237.04 (74.32%) Maximum spatial batch extension ... 16.17, 13.30, 20.89 au Average spatial batch extension ... 0.60, 0.44, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15436 ( 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 ... 15436 Total number of batches ... 253 Average number of points per batch ... 61 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.52 (54.61%) Average number of basis functions per batch ... 315.06 (54.89%) Average number of large shells per batch ... 90.15 (72.40%) Average number of large basis fcns per batch ... 232.88 (73.92%) Maximum spatial batch extension ... 14.41, 14.50, 19.41 au Average spatial batch extension ... 0.53, 0.43, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29161 ( 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 ... 29161 Total number of batches ... 470 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 121.37 (53.23%) Average number of basis functions per batch ... 307.20 (53.52%) Average number of large shells per batch ... 87.17 (71.82%) Average number of large basis fcns per batch ... 225.30 (73.34%) Maximum spatial batch extension ... 16.07, 14.82, 18.79 au Average spatial batch extension ... 0.45, 0.36, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.612 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 965 GEPOL Volume ... 1750.1149 GEPOL Surface-area ... 908.1333 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7294126088 0.000000000000 0.00089033 0.00000704 0.0034439 0.003277932 1 -686.7295588734 -0.000146264641 0.00112972 0.00001229 0.0030999 0.002962229 2 -686.7297980790 -0.000239205627 0.00241605 0.00002064 0.0024802 0.002370401 3 -686.7300723755 -0.000274296422 0.00347464 0.00003127 0.0014881 0.001420676 *** 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 -686.73022798 -0.0001556058 0.000118 0.000118 0.000335 0.000004 *** Restarting incremental Fock matrix formation *** 5 -686.73022846 -0.0000004810 0.000053 0.000579 0.000238 0.000002 6 -686.73022830 0.0000001665 0.000110 0.000359 0.000190 0.000001 7 -686.73022872 -0.0000004262 0.000020 0.000339 0.000245 0.000001 8 -686.73022870 0.0000000196 0.000026 0.000144 0.000197 0.000001 9 -686.73022872 -0.0000000172 0.000009 0.000160 0.000034 0.000000 10 -686.73022873 -0.0000000123 0.000005 0.000057 0.000011 0.000000 11 -686.73022873 0.0000000044 0.000003 0.000024 0.000008 0.000000 12 -686.73022873 -0.0000000020 0.000003 0.000010 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127549 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127549 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.80 (49.47%) Average number of basis functions per batch ... 283.51 (49.39%) Average number of large shells per batch ... 78.85 (69.90%) Average number of large basis fcns per batch ... 201.12 (70.94%) Maximum spatial batch extension ... 17.63, 14.60, 23.65 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000605849 Integrated number of electrons ... 113.000085500 Previous integrated no of electrons ... 112.992606572 Old exchange energy = -10.865457552 Eh New exchange energy = -10.865395930 Eh Exchange energy change after final integration = 0.000061622 Eh Total energy after final integration = -686.730772931 Eh Final COS-X integration done in = 14.196 sec Total Energy : -686.73077293 Eh -18686.89435 eV Last Energy change ... 2.4973e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758972 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008972 Total SCF time: 0 days 0 hours 2 min 1 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730772931022 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000254105 0.000100478 -0.000099543 2 H : -0.000009506 0.000017847 -0.000029669 3 C : 0.000256122 -0.000047925 0.000350810 4 C : -0.000632359 -0.000199762 -0.000104217 5 O : 0.000189497 0.000539609 0.000174042 6 N : 0.000334730 -0.000038852 -0.000139468 7 H : -0.000409093 0.000278236 0.000219975 8 H : -0.000153134 0.000214900 0.000145889 9 C : 0.000092364 0.000101192 -0.000111657 10 C : -0.000114446 -0.000184681 0.000317816 11 C : -0.000233977 -0.000038878 -0.000404796 12 N : 0.000157017 0.000228654 0.000319510 13 C : 0.000168354 -0.000107703 0.000275318 14 H : 0.000009802 0.000091970 0.000144266 15 H : -0.000079149 0.000017793 0.000051572 16 H : 0.000158522 -0.000055356 -0.000146516 17 C : -0.000331003 -0.000408854 -0.000363398 18 H : 0.000035403 -0.000032246 0.000046554 19 H : 0.000010650 0.000194907 0.000165853 20 C : 0.000162705 0.000093880 -0.000178148 21 C : -0.000000416 -0.000069132 0.000041946 22 C : -0.000360068 -0.000248527 -0.000210570 23 C : -0.000007345 0.000300833 0.000465531 24 C : 0.000404177 0.000264740 0.000021705 25 H : -0.000084346 -0.000004865 0.000178681 26 H : 0.000233319 0.000004865 0.000095213 27 H : 0.000002294 -0.000094147 0.000074629 28 H : -0.000003423 0.000009112 0.000007239 29 H : -0.000060796 0.000019949 -0.000024660 Difference to translation invariance: : -0.0005182088 0.0009480360 0.0012839087 Norm of the cartesian gradient ... 0.0019585131 RMS gradient ... 0.0002099746 MAX gradient ... 0.0006323585 ------- TIMINGS ------- Total SCF gradient time ... 26.068 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.247 sec ( 0.9%) RI-J Coulomb gradient .... 2.152 sec ( 8.3%) COSX gradient .... 14.287 sec ( 54.8%) XC gradient .... 6.149 sec ( 23.6%) CPCM gradient .... 2.100 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.068 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730772931 Eh Current gradient norm .... 0.001958513 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 .... 0.991377550 Lowest eigenvalues of augmented Hessian: -0.000061226 0.002868862 0.004578468 0.005568429 0.008417742 Length of the computed step .... 0.132176140 The final length of the internal step .... 0.132176140 Converting the step to cartesian space: Initial RMS(Int)= 0.0109389752 Transforming coordinates: Iter 0: RMS(Cart)= 0.0409865141 RMS(Int)= 0.0109293181 Iter 1: RMS(Cart)= 0.0006666036 RMS(Int)= 0.0003823054 Iter 2: RMS(Cart)= 0.0000288505 RMS(Int)= 0.0000157130 Iter 3: RMS(Cart)= 0.0000017985 RMS(Int)= 0.0000012898 Iter 4: RMS(Cart)= 0.0000000980 RMS(Int)= 0.0000000665 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000740295 0.0000050000 NO RMS gradient 0.0001146499 0.0001000000 NO MAX gradient 0.0004849078 0.0003000000 NO RMS step 0.0109389752 0.0020000000 NO MAX step 0.0380237870 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.38 Max(Dihed) 2.18 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(H 1,C 0) 1.0793 0.000012 -0.0002 1.0792 2. B(C 2,C 0) 1.4350 -0.000109 -0.0012 1.4339 3. B(C 3,C 2) 1.4701 0.000197 0.0015 1.4716 4. B(O 4,C 3) 1.2345 -0.000485 -0.0009 1.2337 5. B(N 5,C 3) 1.3481 0.000062 -0.0006 1.3474 6. B(H 6,N 5) 1.0036 -0.000010 -0.0002 1.0033 7. B(H 7,N 5) 1.0061 0.000006 -0.0003 1.0058 8. B(C 8,C 0) 1.3859 0.000088 0.0010 1.3869 9. B(C 9,C 8) 1.3690 -0.000117 -0.0011 1.3679 10. B(C 10,C 2) 1.3647 -0.000083 -0.0008 1.3639 11. B(N 11,C 10) 1.3499 0.000312 0.0017 1.3516 12. B(N 11,C 9) 1.3965 0.000094 -0.0001 1.3965 13. B(C 12,N 11) 1.4447 -0.000112 -0.0003 1.4444 14. B(H 13,C 10) 1.0818 -0.000030 0.0004 1.0822 15. B(H 14,C 8) 1.0838 -0.000010 -0.0001 1.0837 16. B(H 15,C 9) 1.0786 0.000011 0.0000 1.0787 17. B(C 16,C 12) 1.5046 -0.000086 0.0003 1.5049 18. B(H 17,C 12) 1.0942 -0.000048 0.0004 1.0947 19. B(H 18,C 12) 1.0917 0.000058 0.0001 1.0918 20. B(C 19,C 16) 1.3884 0.000089 -0.0000 1.3884 21. B(C 20,C 19) 1.3856 -0.000271 0.0004 1.3860 22. B(C 21,C 20) 1.3848 -0.000159 0.0005 1.3853 23. B(C 22,C 21) 1.3861 -0.000474 0.0007 1.3868 24. B(C 23,C 22) 1.3838 -0.000247 0.0005 1.3843 25. B(C 23,C 16) 1.3896 -0.000243 0.0002 1.3898 26. B(H 24,C 23) 1.0845 -0.000019 0.0001 1.0846 27. B(H 25,C 19) 1.0847 -0.000011 0.0001 1.0848 28. B(H 26,C 20) 1.0841 -0.000041 0.0001 1.0842 29. B(H 27,C 21) 1.0836 -0.000000 -0.0000 1.0836 30. B(H 28,C 22) 1.0838 0.000018 -0.0001 1.0837 31. A(H 1,C 0,C 2) 119.76 0.000018 0.12 119.87 32. A(C 2,C 0,C 8) 118.01 0.000041 -0.11 117.89 33. A(H 1,C 0,C 8) 122.24 -0.000059 -0.01 122.23 34. A(C 0,C 2,C 10) 118.56 0.000033 0.19 118.75 35. A(C 0,C 2,C 3) 119.26 -0.000077 -0.14 119.12 36. A(C 3,C 2,C 10) 122.13 0.000045 -0.08 122.05 37. A(C 2,C 3,O 4) 120.40 -0.000384 0.10 120.49 38. A(O 4,C 3,N 5) 120.89 0.000104 0.13 121.02 39. A(C 2,C 3,N 5) 118.70 0.000280 -0.24 118.46 40. A(C 3,N 5,H 7) 118.49 -0.000078 0.27 118.77 41. A(C 3,N 5,H 6) 123.34 0.000186 -0.38 122.97 42. A(H 6,N 5,H 7) 117.94 -0.000131 0.22 118.16 43. A(C 0,C 8,H 14) 120.38 0.000003 -0.04 120.34 44. A(C 9,C 8,H 14) 117.90 -0.000056 0.04 117.93 45. A(C 0,C 8,C 9) 121.72 0.000053 0.00 121.72 46. A(C 8,C 9,N 11) 119.23 -0.000069 0.14 119.37 47. A(N 11,C 9,H 15) 116.20 0.000041 -0.08 116.12 48. A(C 8,C 9,H 15) 124.56 0.000028 -0.11 124.45 49. A(C 2,C 10,N 11) 122.56 -0.000071 -0.05 122.51 50. A(N 11,C 10,H 13) 114.37 -0.000011 0.11 114.48 51. A(C 2,C 10,H 13) 123.04 0.000082 -0.06 122.98 52. A(C 10,N 11,C 12) 121.24 -0.000199 0.18 121.42 53. A(C 9,N 11,C 12) 118.82 0.000187 -0.07 118.75 54. A(C 9,N 11,C 10) 119.91 0.000013 -0.14 119.77 55. A(H 17,C 12,H 18) 107.02 -0.000039 -0.01 107.01 56. A(C 16,C 12,H 18) 109.97 -0.000131 0.02 109.99 57. A(N 11,C 12,H 18) 107.42 0.000019 0.01 107.43 58. A(C 16,C 12,H 17) 109.51 0.000082 -0.13 109.38 59. A(N 11,C 12,H 17) 109.04 0.000033 0.05 109.09 60. A(N 11,C 12,C 16) 113.66 0.000031 0.06 113.72 61. A(C 12,C 16,C 19) 119.97 -0.000052 0.03 120.00 62. A(C 19,C 16,C 23) 118.87 -0.000202 0.06 118.93 63. A(C 12,C 16,C 23) 121.15 0.000254 -0.08 121.07 64. A(C 20,C 19,H 25) 119.75 -0.000192 0.06 119.81 65. A(C 16,C 19,H 25) 119.58 0.000120 -0.03 119.55 66. A(C 16,C 19,C 20) 120.68 0.000072 -0.03 120.65 67. A(C 21,C 20,H 26) 120.18 0.000096 -0.02 120.16 68. A(C 19,C 20,H 26) 119.75 -0.000061 0.02 119.78 69. A(C 19,C 20,C 21) 120.07 -0.000035 -0.00 120.06 70. A(C 22,C 21,H 27) 120.19 0.000034 -0.00 120.19 71. A(C 20,C 21,H 27) 120.19 -0.000028 -0.01 120.18 72. A(C 20,C 21,C 22) 119.62 -0.000007 0.01 119.63 73. A(C 23,C 22,H 28) 119.71 -0.000058 0.00 119.72 74. A(C 21,C 22,H 28) 120.10 -0.000042 0.01 120.11 75. A(C 21,C 22,C 23) 120.19 0.000100 -0.02 120.17 76. A(C 22,C 23,H 24) 119.67 0.000094 -0.01 119.66 77. A(C 16,C 23,H 24) 119.75 -0.000166 0.04 119.79 78. A(C 16,C 23,C 22) 120.58 0.000072 -0.03 120.55 79. D(C 10,C 2,C 0,C 8) -1.02 0.000002 0.40 -0.62 80. D(C 3,C 2,C 0,C 8) -178.51 -0.000011 0.83 -177.68 81. D(C 3,C 2,C 0,H 1) 1.85 0.000007 0.44 2.29 82. D(C 10,C 2,C 0,H 1) 179.34 0.000021 0.01 179.35 83. D(N 5,C 3,C 2,C 10) 18.26 -0.000057 1.98 20.24 84. D(O 4,C 3,C 2,C 10) -163.03 -0.000055 2.13 -160.89 85. D(N 5,C 3,C 2,C 0) -164.34 -0.000044 1.54 -162.80 86. D(O 4,C 3,C 2,C 0) 14.37 -0.000042 1.69 16.07 87. D(H 7,N 5,C 3,O 4) 7.83 0.000051 -1.49 6.34 88. D(H 6,N 5,C 3,O 4) -177.76 -0.000253 2.02 -175.74 89. D(H 7,N 5,C 3,C 2) -173.47 0.000046 -1.33 -174.80 90. D(H 6,N 5,C 3,C 2) 0.94 -0.000258 2.18 3.12 91. D(C 9,C 8,C 0,C 2) 0.46 -0.000003 -0.31 0.15 92. D(C 9,C 8,C 0,H 1) -179.91 -0.000022 0.10 -179.81 93. D(H 14,C 8,C 0,H 1) -0.13 -0.000043 0.20 0.07 94. D(H 14,C 8,C 0,C 2) -179.76 -0.000024 -0.21 -179.98 95. D(H 15,C 9,C 8,H 14) 1.06 0.000113 -0.07 0.99 96. D(N 11,C 9,C 8,H 14) -179.52 0.000029 -0.23 -179.75 97. D(N 11,C 9,C 8,C 0) 0.26 0.000009 -0.13 0.13 98. D(H 15,C 9,C 8,C 0) -179.15 0.000093 0.02 -179.14 99. D(H 13,C 10,C 2,C 3) 0.33 0.000004 -0.52 -0.19 100. D(H 13,C 10,C 2,C 0) -177.09 -0.000007 -0.07 -177.17 101. D(N 11,C 10,C 2,C 3) 178.31 0.000003 -0.49 177.81 102. D(N 11,C 10,C 2,C 0) 0.89 -0.000007 -0.05 0.84 103. D(C 9,N 11,C 10,H 13) 177.98 0.000014 -0.38 177.60 104. D(C 9,N 11,C 10,C 2) -0.16 0.000013 -0.40 -0.57 105. D(C 12,N 11,C 9,H 15) -2.61 -0.000052 -0.19 -2.80 106. D(C 12,N 11,C 9,C 8) 177.92 0.000025 -0.07 177.85 107. D(C 10,N 11,C 9,H 15) 179.03 -0.000090 0.38 179.41 108. D(C 12,N 11,C 10,C 2) -178.48 -0.000032 0.18 -178.30 109. D(C 10,N 11,C 9,C 8) -0.43 -0.000013 0.50 0.06 110. D(C 12,N 11,C 10,H 13) -0.33 -0.000031 0.20 -0.13 111. D(H 18,C 12,N 11,C 10) 5.69 0.000053 -1.63 4.05 112. D(H 18,C 12,N 11,C 9) -172.64 0.000011 -1.05 -173.70 113. D(H 17,C 12,N 11,C 10) 121.33 0.000034 -1.61 119.72 114. D(H 17,C 12,N 11,C 9) -57.00 -0.000008 -1.03 -58.03 115. D(C 16,C 12,N 11,C 10) -116.20 0.000185 -1.71 -117.91 116. D(C 16,C 12,N 11,C 9) 65.47 0.000143 -1.13 64.34 117. D(C 23,C 16,C 12,H 18) -76.50 -0.000082 1.40 -75.10 118. D(C 23,C 16,C 12,H 17) 166.17 -0.000006 1.48 167.65 119. D(C 23,C 16,C 12,N 11) 43.96 -0.000131 1.48 45.44 120. D(C 19,C 16,C 12,H 18) 102.16 -0.000117 1.68 103.85 121. D(C 19,C 16,C 12,H 17) -15.16 -0.000042 1.76 -13.40 122. D(C 19,C 16,C 12,N 11) -137.38 -0.000166 1.76 -135.61 123. D(H 25,C 19,C 16,C 23) -179.05 0.000027 -0.02 -179.06 124. D(H 25,C 19,C 16,C 12) 2.26 0.000056 -0.29 1.97 125. D(C 20,C 19,C 16,C 23) 0.74 0.000027 -0.02 0.72 126. D(C 20,C 19,C 16,C 12) -177.96 0.000055 -0.29 -178.25 127. D(H 26,C 20,C 19,H 25) 0.10 0.000001 -0.02 0.08 128. D(H 26,C 20,C 19,C 16) -179.69 0.000001 -0.01 -179.70 129. D(C 21,C 20,C 19,H 25) 179.22 0.000006 -0.02 179.20 130. D(C 21,C 20,C 19,C 16) -0.56 0.000005 -0.02 -0.58 131. D(H 27,C 21,C 20,H 26) -0.70 -0.000003 -0.01 -0.70 132. D(H 27,C 21,C 20,C 19) -179.82 -0.000006 -0.00 -179.82 133. D(C 22,C 21,C 20,H 26) 179.23 -0.000035 0.07 179.30 134. D(C 22,C 21,C 20,C 19) 0.11 -0.000038 0.07 0.19 135. D(H 28,C 22,C 21,H 27) 0.20 0.000003 0.05 0.25 136. D(H 28,C 22,C 21,C 20) -179.73 0.000035 -0.03 -179.75 137. D(C 23,C 22,C 21,H 27) -179.93 0.000005 -0.01 -179.93 138. D(C 23,C 22,C 21,C 20) 0.14 0.000037 -0.08 0.06 139. D(H 24,C 23,C 16,C 12) -1.99 -0.000085 0.33 -1.65 140. D(C 22,C 23,C 16,C 19) -0.48 -0.000027 0.01 -0.47 141. D(C 22,C 23,C 16,C 12) 178.20 -0.000061 0.29 178.49 142. D(H 24,C 23,C 22,H 28) 0.10 0.000023 -0.05 0.05 143. D(H 24,C 23,C 22,C 21) -179.77 0.000021 0.01 -179.77 144. D(C 16,C 23,C 22,H 28) 179.91 -0.000001 -0.01 179.90 145. D(C 16,C 23,C 22,C 21) 0.04 -0.000003 0.04 0.08 146. D(H 24,C 23,C 16,C 19) 179.33 -0.000051 0.05 179.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 32 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.059989 0.252519 0.432953 H -0.183900 -0.797636 0.385123 C -0.714686 1.200490 -0.313535 C -1.866877 0.726053 -1.096439 O -2.346056 -0.391954 -0.890643 N -2.367492 1.530524 -2.054454 H -1.962869 2.418205 -2.288916 H -3.202211 1.246255 -2.538321 C 1.109976 0.733842 1.200592 C 1.407444 2.067791 1.256397 C -0.394596 2.523373 -0.225586 N 0.635337 2.973060 0.525369 C 0.931579 4.382858 0.630648 H -0.959708 3.300640 -0.723220 H 1.721683 0.052533 1.780272 H 2.220247 2.488752 1.827097 C 2.289964 4.757062 0.102078 H 0.853226 4.687818 1.679051 H 0.156246 4.921803 0.082521 C 3.099846 5.625324 0.821758 C 4.338243 6.007408 0.330386 C 4.785362 5.513588 -0.884232 C 3.985687 4.639488 -1.605184 C 2.747113 4.263763 -1.114212 H 2.130123 3.576759 -1.683125 H 2.759442 6.004373 1.779450 H 4.961204 6.682337 0.906486 H 5.754510 5.808796 -1.268782 H 4.329386 4.245316 -2.554352 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.113362 0.477191 0.818162 1 H 1.0000 0 1.008 -0.347520 -1.507313 0.727777 2 C 6.0000 0 12.011 -1.350561 2.268597 -0.592495 3 C 6.0000 0 12.011 -3.527886 1.372042 -2.071970 4 O 8.0000 0 15.999 -4.433404 -0.740686 -1.683071 5 N 7.0000 0 14.007 -4.473912 2.892272 -3.882356 6 H 1.0000 0 1.008 -3.709285 4.569746 -4.325425 7 H 1.0000 0 1.008 -6.051302 2.355081 -4.796732 8 C 6.0000 0 12.011 2.097550 1.386760 2.268790 9 C 6.0000 0 12.011 2.659683 3.907558 2.374246 10 C 6.0000 0 12.011 -0.745679 4.768483 -0.426297 11 N 7.0000 0 14.007 1.200613 5.618268 0.992804 12 C 6.0000 0 12.011 1.760430 8.282401 1.191753 13 H 1.0000 0 1.008 -1.813586 6.237305 -1.366688 14 H 1.0000 0 1.008 3.253509 0.099272 3.364227 15 H 1.0000 0 1.008 4.195659 4.703060 3.452713 16 C 6.0000 0 12.011 4.327405 8.989545 0.192900 17 H 1.0000 0 1.008 1.612363 8.858693 3.172947 18 H 1.0000 0 1.008 0.295263 9.300860 0.155942 19 C 6.0000 0 12.011 5.857860 10.630321 1.552898 20 C 6.0000 0 12.011 8.198091 11.352355 0.624340 21 C 6.0000 0 12.011 9.043023 10.419171 -1.670956 22 C 6.0000 0 12.011 7.531856 8.767362 -3.033359 23 C 6.0000 0 12.011 5.191291 8.057344 -2.105556 24 H 1.0000 0 1.008 4.025349 6.759096 -3.180645 25 H 1.0000 0 1.008 5.214590 11.346620 3.362674 26 H 1.0000 0 1.008 9.375317 12.627787 1.713011 27 H 1.0000 0 1.008 10.874449 10.977033 -2.397651 28 H 1.0000 0 1.008 8.181354 8.022484 -4.827025 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079163159666 0.00000000 0.00000000 C 1 2 0 1.433880729607 119.87958643 0.00000000 C 3 1 2 1.471588405308 119.13235915 2.28482902 O 4 3 1 1.233655482982 120.50034286 16.06715764 N 4 3 1 1.347435562579 118.46791089 197.20099648 H 6 4 3 1.003329453967 122.99302369 3.11988223 H 6 4 3 1.005828732329 118.79147271 185.20274484 C 1 2 3 1.386872236088 122.23274766 179.96186269 C 9 1 2 1.367852698651 121.71410056 180.18582523 C 3 1 2 1.363895653795 118.74280680 179.34758492 N 11 3 1 1.351634273954 122.50346308 0.84082714 C 12 11 3 1.444428601766 121.43266407 181.70121012 H 11 3 1 1.082189718932 122.98596216 182.83413547 H 9 1 2 1.083696219197 120.34687242 0.06007599 H 10 9 1 1.078683021059 124.47416106 180.85383364 C 13 12 11 1.504867244797 113.71765863 242.09156021 H 13 12 11 1.094663705996 109.08893921 119.71654506 H 13 12 11 1.091809207357 107.43092502 4.05583378 C 17 13 12 1.388425675450 119.99805735 224.38230439 C 20 17 13 1.386023800825 120.65114053 181.74910066 C 21 20 17 1.385305293135 120.06296123 359.41764831 C 22 21 20 1.386831922678 119.62832858 0.18466653 C 23 22 21 1.384300646327 120.17294300 0.06329916 H 24 23 22 1.084579415303 119.66127885 180.23016246 H 20 17 13 1.084770161124 119.54410153 1.96565288 H 21 20 17 1.084205421281 119.77600848 180.29943635 H 22 21 20 1.083640064217 120.17825388 180.17954026 H 23 22 21 1.083706642860 120.11201879 180.24451282 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039322825586 0.00000000 0.00000000 C 1 2 0 2.709641887665 119.87958643 0.00000000 C 3 1 2 2.780899067886 119.13235915 2.28482902 O 4 3 1 2.331271006447 120.50034286 16.06715764 N 4 3 1 2.546284196381 118.46791089 197.20099648 H 6 4 3 1.896017890094 122.99302369 3.11988223 H 6 4 3 1.900740841730 118.79147271 185.20274484 C 1 2 3 2.620808708945 122.23274766 179.96186269 C 9 1 2 2.584866991996 121.71410056 180.18582523 C 3 1 2 2.577389260918 118.74280680 179.34758492 N 11 3 1 2.554218610994 122.50346308 0.84082714 C 12 11 3 2.729574477341 121.43266407 181.70121012 H 11 3 1 2.045042193726 122.98596216 182.83413547 H 9 1 2 2.047889066648 120.34687242 0.06007599 H 10 9 1 2.038415495111 124.47416106 180.85383364 C 13 12 11 2.843786960576 113.71765863 242.09156021 H 13 12 11 2.068614613075 109.08893921 119.71654506 H 13 12 11 2.063220392399 107.43092502 4.05583378 C 17 13 12 2.623744283905 119.99805735 224.38230439 C 20 17 13 2.619205398655 120.65114053 181.74910066 C 21 20 17 2.617847615896 120.06296123 359.41764831 C 22 21 20 2.620732527641 119.62832858 0.18466653 C 23 22 21 2.615949108569 120.17294300 0.06329916 H 24 23 22 2.049558065411 119.66127885 180.23016246 H 20 17 13 2.049918522774 119.54410153 1.96565288 H 21 20 17 2.048851319133 119.77600848 180.29943635 H 22 21 20 2.047782949115 120.17825388 180.17954026 H 23 22 21 2.047908764516 120.11201879 180.24451282 ************************************************************ * 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 ... 7.818e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33439 ( 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 ... 33439 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.61 (52.90%) Average number of basis functions per batch ... 304.64 (53.07%) Average number of large shells per batch ... 86.29 (71.55%) Average number of large basis fcns per batch ... 223.30 (73.30%) Maximum spatial batch extension ... 16.82, 14.35, 18.31 au Average spatial batch extension ... 0.41, 0.35, 0.45 au Time for grid setup = 0.182 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12216 ( 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 ... 12216 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.85 (55.20%) Average number of basis functions per batch ... 318.52 (55.49%) Average number of large shells per batch ... 91.44 (72.66%) Average number of large basis fcns per batch ... 237.07 (74.43%) Maximum spatial batch extension ... 16.10, 13.31, 20.98 au Average spatial batch extension ... 0.58, 0.44, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.45 (54.59%) Average number of basis functions per batch ... 315.06 (54.89%) Average number of large shells per batch ... 90.27 (72.53%) Average number of large basis fcns per batch ... 233.30 (74.05%) Maximum spatial batch extension ... 13.76, 14.30, 23.37 au Average spatial batch extension ... 0.52, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29153 ( 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 ... 29153 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 121.32 (53.21%) Average number of basis functions per batch ... 307.32 (53.54%) Average number of large shells per batch ... 86.82 (71.56%) Average number of large basis fcns per batch ... 224.22 (72.96%) Maximum spatial batch extension ... 16.10, 13.95, 17.66 au Average spatial batch extension ... 0.42, 0.37, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.634 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 939 GEPOL Volume ... 1750.5622 GEPOL Surface-area ... 908.8691 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7275613359 0.000000000000 0.00175382 0.00001620 0.0043353 0.006357375 1 -686.7280946004 -0.000533264512 0.00125784 0.00002185 0.0039038 0.005742888 2 -686.7289648281 -0.000870227675 0.00343205 0.00003651 0.0031230 0.004599160 3 -686.7299634626 -0.000998634529 0.00514925 0.00005580 0.0018742 0.002757377 *** 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 -686.73052874 -0.0005652728 0.000160 0.000160 0.000399 0.000004 *** Restarting incremental Fock matrix formation *** 5 -686.73052953 -0.0000007991 0.000074 0.001218 0.000334 0.000003 6 -686.73052945 0.0000000812 0.000094 0.000664 0.000160 0.000002 7 -686.73052999 -0.0000005365 0.000032 0.000665 0.000335 0.000002 8 -686.73052999 -0.0000000035 0.000039 0.000182 0.000249 0.000001 9 -686.73053006 -0.0000000633 0.000012 0.000206 0.000049 0.000000 10 -686.73053007 -0.0000000084 0.000009 0.000018 0.000029 0.000000 11 -686.73053008 -0.0000000135 0.000004 0.000008 0.000011 0.000000 12 -686.73053008 0.0000000010 0.000003 0.000006 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127532 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127532 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.71 (49.43%) Average number of basis functions per batch ... 283.38 (49.37%) Average number of large shells per batch ... 78.89 (69.99%) Average number of large basis fcns per batch ... 201.56 (71.13%) Maximum spatial batch extension ... 14.85, 14.24, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000588762 Integrated number of electrons ... 113.000169924 Previous integrated no of electrons ... 112.992322960 Old exchange energy = -10.865371247 Eh New exchange energy = -10.865302601 Eh Exchange energy change after final integration = 0.000068646 Eh Total energy after final integration = -686.731050184 Eh Final COS-X integration done in = 13.905 sec Total Energy : -686.73105018 Eh -18686.90190 eV Last Energy change ... 8.6856e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2212e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.759022 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009022 Total SCF time: 0 days 0 hours 2 min 2 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731050184408 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000411727 -0.000144544 -0.000587151 2 H : 0.000057928 0.000093586 0.000038004 3 C : 0.000781485 0.000687535 0.000361852 4 C : -0.000697562 -0.000961290 0.000424912 5 O : 0.000362240 0.001278658 0.000041761 6 N : -0.000334618 0.000066069 -0.000523160 7 H : -0.000250657 -0.000252469 0.000447382 8 H : 0.000033761 0.000331794 0.000118225 9 C : 0.000128058 0.000480467 0.000122566 10 C : -0.000457259 -0.000465899 0.000172751 11 C : -0.000529118 -0.000974472 -0.000176755 12 N : 0.000106407 0.000850617 0.000486677 13 C : 0.000470042 -0.000671106 0.000113421 14 H : 0.000061746 0.000380188 -0.000021566 15 H : -0.000159128 0.000005893 -0.000080212 16 H : 0.000133097 0.000005193 -0.000174679 17 C : -0.000080530 0.000171024 -0.000244121 18 H : 0.000106068 0.000024276 0.000144165 19 H : -0.000070269 0.000296145 0.000136061 20 C : -0.000007254 0.000063805 0.000088074 21 C : 0.000065912 0.000180603 0.000376247 22 C : 0.000144317 -0.000203932 -0.000345019 23 C : 0.000134999 0.000156139 -0.000083161 24 C : -0.000142208 -0.000137792 0.000091987 25 H : -0.000041313 -0.000003987 0.000047875 26 H : 0.000132496 -0.000012042 0.000140123 27 H : 0.000044684 -0.000044019 0.000076485 28 H : -0.000009419 0.000027621 0.000021096 29 H : -0.000088599 0.000008159 0.000009523 Difference to translation invariance: : -0.0005164206 0.0012362230 0.0012233649 Norm of the cartesian gradient ... 0.0032552440 RMS gradient ... 0.0003489988 MAX gradient ... 0.0012786576 ------- TIMINGS ------- Total SCF gradient time ... 25.753 sec One electron gradient .... 0.312 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.152 sec ( 8.4%) COSX gradient .... 14.175 sec ( 55.0%) XC gradient .... 6.016 sec ( 23.4%) CPCM gradient .... 2.062 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.031 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731050184 Eh Current gradient norm .... 0.003255244 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 .... 0.999023605 Lowest eigenvalues of augmented Hessian: -0.000023439 0.003028628 0.004778881 0.005898109 0.008680122 Length of the computed step .... 0.044222769 The final length of the internal step .... 0.044222769 Converting the step to cartesian space: Initial RMS(Int)= 0.0036599024 Transforming coordinates: Iter 0: RMS(Cart)= 0.0122232128 RMS(Int)= 0.0036600474 Iter 1: RMS(Cart)= 0.0000908334 RMS(Int)= 0.0000466224 Iter 2: RMS(Cart)= 0.0000015483 RMS(Int)= 0.0000004977 Iter 3: RMS(Cart)= 0.0000000274 RMS(Int)= 0.0000000145 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002772534 0.0000050000 NO RMS gradient 0.0002098163 0.0001000000 NO MAX gradient 0.0012266990 0.0003000000 NO RMS step 0.0036599024 0.0020000000 NO MAX step 0.0197728446 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.09 Max(Dihed) 1.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0792 -0.000068 0.0000 1.0792 2. B(C 2,C 0) 1.4339 -0.000369 0.0005 1.4344 3. B(C 3,C 2) 1.4716 0.000365 -0.0008 1.4708 4. B(O 4,C 3) 1.2337 -0.001227 0.0002 1.2338 5. B(N 5,C 3) 1.3474 0.000090 0.0005 1.3480 6. B(H 6,N 5) 1.0033 -0.000503 0.0001 1.0034 7. B(H 7,N 5) 1.0058 -0.000168 -0.0001 1.0057 8. B(C 8,C 0) 1.3869 -0.000037 -0.0004 1.3864 9. B(C 9,C 8) 1.3679 -0.000444 0.0004 1.3683 10. B(C 10,C 2) 1.3639 -0.000240 0.0001 1.3640 11. B(N 11,C 10) 1.3516 0.000677 -0.0008 1.3509 12. B(N 11,C 9) 1.3964 -0.000087 -0.0000 1.3964 13. B(C 12,N 11) 1.4444 -0.000157 0.0002 1.4446 14. B(H 13,C 10) 1.0822 0.000213 -0.0001 1.0821 15. B(H 14,C 8) 1.0837 -0.000106 0.0000 1.0837 16. B(H 15,C 9) 1.0787 0.000001 -0.0001 1.0786 17. B(C 16,C 12) 1.5049 0.000069 0.0000 1.5049 18. B(H 17,C 12) 1.0947 0.000057 0.0002 1.0948 19. B(H 18,C 12) 1.0918 0.000170 -0.0001 1.0917 20. B(C 19,C 16) 1.3884 0.000180 -0.0002 1.3882 21. B(C 20,C 19) 1.3860 0.000011 0.0001 1.3861 22. B(C 21,C 20) 1.3853 0.000375 -0.0002 1.3851 23. B(C 22,C 21) 1.3868 0.000078 0.0002 1.3870 24. B(C 23,C 22) 1.3843 0.000234 -0.0001 1.3842 25. B(C 23,C 16) 1.3899 0.000023 0.0001 1.3899 26. B(H 24,C 23) 1.0846 0.000026 -0.0000 1.0846 27. B(H 25,C 19) 1.0848 0.000058 0.0000 1.0848 28. B(H 26,C 20) 1.0842 0.000014 -0.0000 1.0842 29. B(H 27,C 21) 1.0836 -0.000013 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000020 -0.0000 1.0837 31. A(H 1,C 0,C 2) 119.88 0.000152 -0.04 119.84 32. A(C 2,C 0,C 8) 117.89 -0.000049 0.03 117.92 33. A(H 1,C 0,C 8) 122.23 -0.000103 0.00 122.24 34. A(C 0,C 2,C 10) 118.74 0.000177 -0.06 118.68 35. A(C 0,C 2,C 3) 119.13 -0.000816 0.07 119.21 36. A(C 3,C 2,C 10) 122.06 0.000635 -0.02 122.04 37. A(C 2,C 3,O 4) 120.50 -0.000398 0.07 120.57 38. A(O 4,C 3,N 5) 121.02 -0.000108 -0.09 120.93 39. A(C 2,C 3,N 5) 118.47 0.000506 0.02 118.49 40. A(C 3,N 5,H 7) 118.79 0.000273 -0.09 118.70 41. A(C 3,N 5,H 6) 122.99 -0.000304 0.08 123.07 42. A(H 6,N 5,H 7) 118.18 0.000028 -0.00 118.18 43. A(C 0,C 8,H 14) 120.35 -0.000123 -0.01 120.34 44. A(C 9,C 8,H 14) 117.94 0.000029 -0.01 117.93 45. A(C 0,C 8,C 9) 121.71 0.000094 0.02 121.73 46. A(C 8,C 9,N 11) 119.38 0.000157 -0.05 119.33 47. A(N 11,C 9,H 15) 116.14 -0.000131 0.01 116.16 48. A(C 8,C 9,H 15) 124.47 -0.000027 0.03 124.50 49. A(C 2,C 10,N 11) 122.50 -0.000115 0.06 122.56 50. A(N 11,C 10,H 13) 114.48 -0.000153 -0.03 114.46 51. A(C 2,C 10,H 13) 122.99 0.000266 -0.02 122.96 52. A(C 10,N 11,C 12) 121.43 0.000482 -0.03 121.40 53. A(C 9,N 11,C 12) 118.76 -0.000218 0.02 118.78 54. A(C 9,N 11,C 10) 119.77 -0.000264 0.02 119.79 55. A(H 17,C 12,H 18) 107.01 0.000022 0.02 107.03 56. A(C 16,C 12,H 18) 109.99 -0.000209 0.04 110.03 57. A(N 11,C 12,H 18) 107.43 -0.000073 -0.03 107.40 58. A(C 16,C 12,H 17) 109.37 -0.000211 0.02 109.40 59. A(N 11,C 12,H 17) 109.09 -0.000156 0.01 109.10 60. A(N 11,C 12,C 16) 113.72 0.000600 -0.06 113.66 61. A(C 12,C 16,C 19) 120.00 -0.000305 0.05 120.05 62. A(C 19,C 16,C 23) 118.93 0.000062 0.02 118.94 63. A(C 12,C 16,C 23) 121.07 0.000243 -0.07 121.00 64. A(C 20,C 19,H 25) 119.80 -0.000083 0.02 119.83 65. A(C 16,C 19,H 25) 119.54 0.000029 -0.01 119.54 66. A(C 16,C 19,C 20) 120.65 0.000054 -0.01 120.64 67. A(C 21,C 20,H 26) 120.16 0.000104 -0.01 120.14 68. A(C 19,C 20,H 26) 119.78 -0.000020 0.01 119.79 69. A(C 19,C 20,C 21) 120.06 -0.000084 0.00 120.07 70. A(C 22,C 21,H 27) 120.19 0.000058 -0.01 120.18 71. A(C 20,C 21,H 27) 120.18 -0.000053 0.01 120.19 72. A(C 20,C 21,C 22) 119.63 -0.000005 0.01 119.63 73. A(C 23,C 22,H 28) 119.71 -0.000060 0.01 119.72 74. A(C 21,C 22,H 28) 120.11 0.000020 0.00 120.11 75. A(C 21,C 22,C 23) 120.17 0.000040 -0.01 120.16 76. A(C 22,C 23,H 24) 119.66 0.000040 -0.00 119.66 77. A(C 16,C 23,H 24) 119.79 0.000028 0.01 119.80 78. A(C 16,C 23,C 22) 120.55 -0.000068 -0.01 120.55 79. D(C 10,C 2,C 0,C 8) -0.62 0.000093 -0.02 -0.63 80. D(C 3,C 2,C 0,C 8) -177.68 0.000154 -0.28 -177.95 81. D(C 3,C 2,C 0,H 1) 2.28 0.000094 -0.28 2.01 82. D(C 10,C 2,C 0,H 1) 179.35 0.000033 -0.02 179.33 83. D(N 5,C 3,C 2,C 10) 20.24 0.000166 -1.13 19.11 84. D(O 4,C 3,C 2,C 10) -160.89 0.000143 -1.04 -161.94 85. D(N 5,C 3,C 2,C 0) -162.80 0.000086 -0.86 -163.66 86. D(O 4,C 3,C 2,C 0) 16.07 0.000063 -0.77 15.30 87. D(H 7,N 5,C 3,O 4) 6.34 0.000007 -0.19 6.16 88. D(H 6,N 5,C 3,O 4) -175.74 -0.000105 -0.03 -175.77 89. D(H 7,N 5,C 3,C 2) -174.80 -0.000019 -0.10 -174.89 90. D(H 6,N 5,C 3,C 2) 3.12 -0.000131 0.06 3.18 91. D(C 9,C 8,C 0,C 2) 0.15 -0.000043 -0.06 0.09 92. D(C 9,C 8,C 0,H 1) -179.81 0.000019 -0.05 -179.86 93. D(H 14,C 8,C 0,H 1) 0.06 0.000024 -0.01 0.05 94. D(H 14,C 8,C 0,C 2) -179.98 -0.000037 -0.02 -179.99 95. D(H 15,C 9,C 8,H 14) 0.98 0.000098 -0.20 0.77 96. D(N 11,C 9,C 8,H 14) -179.75 -0.000023 -0.01 -179.76 97. D(N 11,C 9,C 8,C 0) 0.13 -0.000018 0.03 0.15 98. D(H 15,C 9,C 8,C 0) -179.15 0.000103 -0.16 -179.31 99. D(H 13,C 10,C 2,C 3) -0.19 -0.000159 0.22 0.02 100. D(H 13,C 10,C 2,C 0) -177.17 -0.000051 -0.06 -177.22 101. D(N 11,C 10,C 2,C 3) 177.81 -0.000198 0.39 178.21 102. D(N 11,C 10,C 2,C 0) 0.84 -0.000090 0.12 0.96 103. D(C 9,N 11,C 10,H 13) 177.59 0.000003 0.01 177.60 104. D(C 9,N 11,C 10,C 2) -0.57 0.000031 -0.15 -0.72 105. D(C 12,N 11,C 9,H 15) -2.81 -0.000074 0.13 -2.68 106. D(C 12,N 11,C 9,C 8) 177.86 0.000036 -0.06 177.80 107. D(C 10,N 11,C 9,H 15) 179.40 -0.000084 0.26 179.66 108. D(C 12,N 11,C 10,C 2) -178.30 0.000037 -0.02 -178.32 109. D(C 10,N 11,C 9,C 8) 0.07 0.000026 0.07 0.14 110. D(C 12,N 11,C 10,H 13) -0.14 0.000009 0.14 0.00 111. D(H 18,C 12,N 11,C 10) 4.06 0.000070 -0.58 3.47 112. D(H 18,C 12,N 11,C 9) -173.70 0.000077 -0.46 -174.15 113. D(H 17,C 12,N 11,C 10) 119.72 -0.000024 -0.57 119.15 114. D(H 17,C 12,N 11,C 9) -58.04 -0.000017 -0.44 -58.47 115. D(C 16,C 12,N 11,C 10) -117.91 0.000001 -0.57 -118.47 116. D(C 16,C 12,N 11,C 9) 64.34 0.000008 -0.44 63.90 117. D(C 23,C 16,C 12,H 18) -75.10 -0.000189 0.27 -74.83 118. D(C 23,C 16,C 12,H 17) 167.65 0.000031 0.21 167.86 119. D(C 23,C 16,C 12,N 11) 45.44 -0.000026 0.22 45.65 120. D(C 19,C 16,C 12,H 18) 103.85 -0.000176 0.28 104.12 121. D(C 19,C 16,C 12,H 17) -13.40 0.000044 0.22 -13.18 122. D(C 19,C 16,C 12,N 11) -135.62 -0.000013 0.22 -135.39 123. D(H 25,C 19,C 16,C 23) -179.06 0.000034 -0.10 -179.17 124. D(H 25,C 19,C 16,C 12) 1.97 0.000020 -0.11 1.86 125. D(C 20,C 19,C 16,C 23) 0.72 0.000027 -0.04 0.68 126. D(C 20,C 19,C 16,C 12) -178.25 0.000013 -0.05 -178.30 127. D(H 26,C 20,C 19,H 25) 0.08 -0.000012 0.02 0.10 128. D(H 26,C 20,C 19,C 16) -179.70 -0.000004 -0.03 -179.74 129. D(C 21,C 20,C 19,H 25) 179.20 -0.000005 0.03 179.23 130. D(C 21,C 20,C 19,C 16) -0.58 0.000002 -0.03 -0.61 131. D(H 27,C 21,C 20,H 26) -0.71 -0.000011 0.04 -0.67 132. D(H 27,C 21,C 20,C 19) -179.82 -0.000016 0.03 -179.79 133. D(C 22,C 21,C 20,H 26) 179.30 -0.000010 0.07 179.37 134. D(C 22,C 21,C 20,C 19) 0.18 -0.000015 0.07 0.25 135. D(H 28,C 22,C 21,H 27) 0.25 0.000022 -0.01 0.24 136. D(H 28,C 22,C 21,C 20) -179.76 0.000021 -0.05 -179.80 137. D(C 23,C 22,C 21,H 27) -179.93 0.000002 0.01 -179.93 138. D(C 23,C 22,C 21,C 20) 0.06 0.000000 -0.03 0.03 139. D(H 24,C 23,C 16,C 12) -1.66 -0.000031 0.09 -1.57 140. D(C 22,C 23,C 16,C 19) -0.47 -0.000041 0.08 -0.39 141. D(C 22,C 23,C 16,C 12) 178.49 -0.000032 0.09 178.58 142. D(H 24,C 23,C 22,H 28) 0.05 0.000007 -0.02 0.03 143. D(H 24,C 23,C 22,C 21) -179.77 0.000027 -0.04 -179.81 144. D(C 16,C 23,C 22,H 28) 179.90 0.000007 -0.03 179.87 145. D(C 16,C 23,C 22,C 21) 0.08 0.000028 -0.04 0.04 146. D(H 24,C 23,C 16,C 19) 179.38 -0.000040 0.08 179.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 33 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.063418 0.252826 0.433003 H -0.179060 -0.797750 0.386690 C -0.715262 1.198733 -0.312825 C -1.864658 0.722608 -1.097347 O -2.332482 -0.402814 -0.905390 N -2.378764 1.534770 -2.042370 H -1.985828 2.430127 -2.267819 H -3.211351 1.245706 -2.526894 C 1.114216 0.736428 1.197291 C 1.410663 2.071186 1.250417 C -0.396567 2.522076 -0.226030 N 0.635193 2.973915 0.519788 C 0.928582 4.384710 0.622248 H -0.963427 3.298038 -0.723414 H 1.728291 0.056627 1.776250 H 2.222539 2.494493 1.820543 C 2.289411 4.758115 0.099398 H 0.844205 4.693122 1.669331 H 0.155262 4.920063 0.068006 C 3.097517 5.625675 0.821536 C 4.338486 6.005344 0.334621 C 4.789872 5.509279 -0.877309 C 3.991393 4.636256 -1.601195 C 2.750071 4.263552 -1.115146 H 2.133777 3.577969 -1.686499 H 2.753207 6.006709 1.777057 H 4.960146 6.680267 0.912095 H 5.761155 5.802153 -1.258136 H 4.338208 4.240957 -2.548723 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.119842 0.477772 0.818257 1 H 1.0000 0 1.008 -0.338375 -1.507529 0.730738 2 C 6.0000 0 12.011 -1.351649 2.265277 -0.591153 3 C 6.0000 0 12.011 -3.523693 1.365531 -2.073684 4 O 8.0000 0 15.999 -4.407753 -0.761208 -1.710938 5 N 7.0000 0 14.007 -4.495212 2.900295 -3.859520 6 H 1.0000 0 1.008 -3.752672 4.592274 -4.285556 7 H 1.0000 0 1.008 -6.068575 2.354043 -4.775138 8 C 6.0000 0 12.011 2.105563 1.391647 2.262552 9 C 6.0000 0 12.011 2.665766 3.913974 2.362946 10 C 6.0000 0 12.011 -0.749402 4.766033 -0.427134 11 N 7.0000 0 14.007 1.200340 5.619885 0.982256 12 C 6.0000 0 12.011 1.754765 8.285900 1.175878 13 H 1.0000 0 1.008 -1.820614 6.232389 -1.367053 14 H 1.0000 0 1.008 3.265996 0.107009 3.356626 15 H 1.0000 0 1.008 4.199989 4.713909 3.440327 16 C 6.0000 0 12.011 4.326360 8.991534 0.187836 17 H 1.0000 0 1.008 1.595316 8.868715 3.154579 18 H 1.0000 0 1.008 0.293403 9.297571 0.128512 19 C 6.0000 0 12.011 5.853458 10.630985 1.552478 20 C 6.0000 0 12.011 8.198550 11.348456 0.632342 21 C 6.0000 0 12.011 9.051546 10.411028 -1.657873 22 C 6.0000 0 12.011 7.542640 8.761254 -3.025821 23 C 6.0000 0 12.011 5.196881 8.056946 -2.107321 24 H 1.0000 0 1.008 4.032253 6.761382 -3.187021 25 H 1.0000 0 1.008 5.202808 11.351036 3.358151 26 H 1.0000 0 1.008 9.373317 12.623874 1.723611 27 H 1.0000 0 1.008 10.887006 10.964481 -2.377532 28 H 1.0000 0 1.008 8.198025 8.014248 -4.816388 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079189632434 0.00000000 0.00000000 C 1 2 0 1.434343379873 119.84748720 0.00000000 C 3 1 2 1.470809842370 119.21703501 2.00496009 O 4 3 1 1.233807396157 120.57093912 15.29310310 N 4 3 1 1.347954907110 118.48697700 196.33848283 H 6 4 3 1.003438256166 123.07809774 3.18421556 H 6 4 3 1.005745375521 118.70575153 185.10634710 C 1 2 3 1.386428380806 122.24313063 179.95754080 C 9 1 2 1.368313582811 121.72646481 180.13356726 C 3 1 2 1.363941523898 118.67909598 179.32824497 N 11 3 1 1.350899302837 122.55487700 0.96203181 C 12 11 3 1.444616243016 121.39344175 181.67778090 H 11 3 1 1.082053228283 122.96428024 182.77891767 H 9 1 2 1.083702622956 120.34269085 0.04673805 H 10 9 1 1.078598277735 124.50200061 180.68664652 C 13 12 11 1.504878656641 113.66132213 241.52485217 H 13 12 11 1.094815820505 109.10427975 119.14988343 H 13 12 11 1.091700632797 107.39954322 3.47369149 C 17 13 12 1.388228150322 120.04810810 224.60528236 C 20 17 13 1.386087494403 120.63806798 181.69817495 C 21 20 17 1.385137008682 120.06760589 359.38707470 C 22 21 20 1.386992750389 119.63449742 0.25274846 C 23 22 21 1.384208319270 120.16415457 0.03185741 H 24 23 22 1.084567597652 119.65685386 180.19014820 H 20 17 13 1.084784394679 119.53477161 1.85669785 H 21 20 17 1.084185271760 119.78624621 180.26448085 H 22 21 20 1.083603611259 120.18552243 180.21048059 H 23 22 21 1.083674084807 120.11271552 180.19741691 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039372851868 0.00000000 0.00000000 C 1 2 0 2.710516169963 119.84748720 0.00000000 C 3 1 2 2.779427797155 119.21703501 2.00496009 O 4 3 1 2.331558080742 120.57093912 15.29310310 N 4 3 1 2.547265615312 118.48697700 196.33848283 H 6 4 3 1.896223496454 123.07809774 3.18421556 H 6 4 3 1.900583320193 118.70575153 185.10634710 C 1 2 3 2.619969944020 122.24313063 179.95754080 C 9 1 2 2.585737936838 121.72646481 180.13356726 C 3 1 2 2.577475942850 118.67909598 179.32824497 N 11 3 1 2.552829716866 122.55487700 0.96203181 C 12 11 3 2.729929067915 121.39344175 181.67778090 H 11 3 1 2.044784263781 122.96428024 182.77891767 H 9 1 2 2.047901167998 120.34269085 0.04673805 H 10 9 1 2.038255353438 124.50200061 180.68664652 C 13 12 11 2.843808525834 113.66132213 241.52485217 H 13 12 11 2.068902067838 109.10427975 119.14988343 H 13 12 11 2.063015216215 107.39954322 3.47369149 C 17 13 12 2.623371015509 120.04810810 224.60528236 C 20 17 13 2.619325762075 120.63806798 181.69817495 C 21 20 17 2.617529604368 120.06760589 359.38707470 C 22 21 20 2.621036447969 119.63449742 0.25274846 C 23 22 21 2.615774635716 120.16415457 0.03185741 H 24 23 22 2.049535733288 119.65685386 180.19014820 H 20 17 13 2.049945420294 119.53477161 1.85669785 H 21 20 17 2.048813242058 119.78624621 180.26448085 H 22 21 20 2.047714063007 120.18552243 180.21048059 H 23 22 21 2.047847238713 120.11271552 180.19741691 ************************************************************ * 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 ... 7.816e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.109 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33441 ( 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 ... 33441 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.55 (52.87%) Average number of basis functions per batch ... 304.49 (53.05%) Average number of large shells per batch ... 85.83 (71.19%) Average number of large basis fcns per batch ... 221.71 (72.81%) Maximum spatial batch extension ... 16.83, 14.37, 18.28 au Average spatial batch extension ... 0.40, 0.35, 0.45 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.96 (55.25%) Average number of basis functions per batch ... 318.63 (55.51%) Average number of large shells per batch ... 91.33 (72.51%) Average number of large basis fcns per batch ... 236.96 (74.37%) Maximum spatial batch extension ... 16.09, 13.28, 20.99 au Average spatial batch extension ... 0.59, 0.45, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15422 ( 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 ... 15422 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.39 (54.56%) Average number of basis functions per batch ... 314.88 (54.86%) Average number of large shells per batch ... 90.18 (72.50%) Average number of large basis fcns per batch ... 232.85 (73.95%) Maximum spatial batch extension ... 13.76, 14.49, 19.51 au Average spatial batch extension ... 0.53, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29154 ( 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 ... 29154 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.98 (53.06%) Average number of basis functions per batch ... 306.45 (53.39%) Average number of large shells per batch ... 86.60 (71.58%) Average number of large basis fcns per batch ... 223.43 (72.91%) Maximum spatial batch extension ... 16.11, 13.95, 19.97 au Average spatial batch extension ... 0.43, 0.37, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.618 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 937 GEPOL Volume ... 1751.5443 GEPOL Surface-area ... 909.3457 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7301790778 0.000000000000 0.00051382 0.00000509 0.0027690 0.002267292 1 -686.7302475649 -0.000068487094 0.00096233 0.00000937 0.0024929 0.002048980 2 -686.7303592356 -0.000111670730 0.00156872 0.00001478 0.0019941 0.001639681 3 -686.7304873277 -0.000128092066 0.00286587 0.00002308 0.0011964 0.000982793 *** 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 -686.73055985 -0.0000725230 0.000077 0.000077 0.000263 0.000002 *** Restarting incremental Fock matrix formation *** 5 -686.73056000 -0.0000001467 0.000031 0.000512 0.000195 0.000001 6 -686.73055999 0.0000000087 0.000031 0.000420 0.000124 0.000001 7 -686.73056005 -0.0000000562 0.000015 0.000175 0.000091 0.000001 8 -686.73056006 -0.0000000172 0.000015 0.000167 0.000033 0.000000 9 -686.73056008 -0.0000000224 0.000008 0.000029 0.000024 0.000000 10 -686.73056011 -0.0000000248 0.000005 0.000006 0.000013 0.000000 **** Energy 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127540 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127540 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.79 (49.47%) Average number of basis functions per batch ... 283.47 (49.39%) Average number of large shells per batch ... 79.18 (70.21%) Average number of large basis fcns per batch ... 202.26 (71.35%) Maximum spatial batch extension ... 14.83, 14.66, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000558828 Integrated number of electrons ... 113.000171374 Previous integrated no of electrons ... 112.992498735 Old exchange energy = -10.865395734 Eh New exchange energy = -10.865324585 Eh Exchange energy change after final integration = 0.000071149 Eh Total energy after final integration = -686.731047782 Eh Final COS-X integration done in = 13.975 sec Total Energy : -686.73104778 Eh -18686.90183 eV Last Energy change ... 6.4161e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758999 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008999 Total SCF time: 0 days 0 hours 1 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731047781585 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000267017 -0.000101932 -0.000446869 2 H : 0.000025423 0.000097201 0.000029226 3 C : 0.000551384 0.000741910 0.000268990 4 C : -0.000297000 -0.001142331 0.000604545 5 O : 0.000162277 0.001314259 -0.000142510 6 N : -0.000453423 0.000081335 -0.000587748 7 H : -0.000157689 -0.000076991 0.000465029 8 H : 0.000057470 0.000281474 0.000182370 9 C : 0.000022199 0.000354257 0.000115983 10 C : -0.000280154 -0.000336053 0.000106926 11 C : -0.000593975 -0.000976746 -0.000018353 12 N : 0.000118026 0.000822128 0.000308343 13 C : 0.000357708 -0.000686879 -0.000063320 14 H : 0.000048888 0.000271859 -0.000064025 15 H : -0.000139508 0.000005595 -0.000103133 16 H : 0.000064517 0.000016385 -0.000126935 17 C : 0.000119448 0.000278037 -0.000079738 18 H : 0.000083438 0.000049801 0.000223094 19 H : -0.000072360 0.000223244 0.000129879 20 C : 0.000016433 -0.000013590 0.000080356 21 C : 0.000061952 0.000145685 0.000282336 22 C : 0.000180168 -0.000115434 -0.000191981 23 C : 0.000080772 0.000075393 -0.000152344 24 C : -0.000225479 -0.000157359 0.000065070 25 H : -0.000030107 0.000019001 0.000018631 26 H : 0.000080751 0.000009880 0.000125372 27 H : 0.000049791 -0.000039658 0.000039425 28 H : -0.000032473 0.000006533 0.000020165 29 H : -0.000095905 0.000014782 0.000028550 Difference to translation invariance: : -0.0005644461 0.0011617863 0.0011173344 Norm of the cartesian gradient ... 0.0030694174 RMS gradient ... 0.0003290761 MAX gradient ... 0.0013142591 ------- TIMINGS ------- Total SCF gradient time ... 25.631 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 1.0%) RI-J Coulomb gradient .... 2.149 sec ( 8.4%) COSX gradient .... 14.055 sec ( 54.8%) XC gradient .... 5.940 sec ( 23.2%) CPCM gradient .... 2.061 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.031 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731047782 Eh Current gradient norm .... 0.003069417 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 .... 0.998807921 Lowest eigenvalues of augmented Hessian: -0.000019470 0.002706339 0.004616033 0.005759024 0.008745215 Length of the computed step .... 0.048871554 The final length of the internal step .... 0.048871554 Converting the step to cartesian space: Initial RMS(Int)= 0.0040446386 Transforming coordinates: Iter 0: RMS(Cart)= 0.0116370957 RMS(Int)= 0.5199791563 Iter 1: RMS(Cart)= 0.0000637869 RMS(Int)= 0.0000280474 Iter 2: RMS(Cart)= 0.0000007689 RMS(Int)= 0.0000002825 Iter 3: RMS(Cart)= 0.0000000097 RMS(Int)= 0.0000000052 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000024028 0.0000050000 YES RMS gradient 0.0001677734 0.0001000000 NO MAX gradient 0.0012179649 0.0003000000 NO RMS step 0.0040446386 0.0020000000 NO MAX step 0.0165456346 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.13 Max(Dihed) 0.95 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(H 1,C 0) 1.0792 -0.000067 0.0001 1.0793 2. B(C 2,C 0) 1.4343 -0.000295 0.0006 1.4349 3. B(C 3,C 2) 1.4708 0.000184 -0.0010 1.4698 4. B(O 4,C 3) 1.2338 -0.001218 0.0002 1.2340 5. B(N 5,C 3) 1.3480 0.000161 0.0008 1.3488 6. B(H 6,N 5) 1.0034 -0.000309 0.0000 1.0035 7. B(H 7,N 5) 1.0057 -0.000208 -0.0000 1.0057 8. B(C 8,C 0) 1.3864 -0.000049 -0.0006 1.3858 9. B(C 9,C 8) 1.3683 -0.000294 0.0006 1.3689 10. B(C 10,C 2) 1.3639 -0.000406 0.0002 1.3642 11. B(N 11,C 10) 1.3509 0.000558 -0.0009 1.3500 12. B(N 11,C 9) 1.3965 -0.000080 0.0002 1.3966 13. B(C 12,N 11) 1.4446 -0.000196 0.0004 1.4450 14. B(H 13,C 10) 1.0821 0.000160 -0.0003 1.0818 15. B(H 14,C 8) 1.0837 -0.000107 0.0000 1.0837 16. B(H 15,C 9) 1.0786 -0.000017 -0.0001 1.0785 17. B(C 16,C 12) 1.5049 0.000124 -0.0001 1.5047 18. B(H 17,C 12) 1.0948 0.000146 0.0000 1.0948 19. B(H 18,C 12) 1.0917 0.000134 -0.0002 1.0915 20. B(C 19,C 16) 1.3882 0.000113 -0.0003 1.3879 21. B(C 20,C 19) 1.3861 0.000028 -0.0000 1.3861 22. B(C 21,C 20) 1.3851 0.000281 -0.0004 1.3847 23. B(C 22,C 21) 1.3870 0.000146 -0.0000 1.3870 24. B(C 23,C 22) 1.3842 0.000187 -0.0003 1.3839 25. B(C 23,C 16) 1.3899 0.000030 0.0000 1.3900 26. B(H 24,C 23) 1.0846 0.000017 -0.0000 1.0845 27. B(H 25,C 19) 1.0848 0.000069 -0.0001 1.0847 28. B(H 26,C 20) 1.0842 0.000003 -0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000037 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000043 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.85 0.000135 -0.07 119.78 32. A(C 2,C 0,C 8) 117.91 -0.000075 0.04 117.95 33. A(H 1,C 0,C 8) 122.24 -0.000060 0.01 122.25 34. A(C 0,C 2,C 10) 118.68 0.000167 -0.08 118.60 35. A(C 0,C 2,C 3) 119.22 -0.000410 0.10 119.32 36. A(C 3,C 2,C 10) 122.05 0.000242 -0.01 122.04 37. A(C 2,C 3,O 4) 120.57 0.000108 0.05 120.62 38. A(O 4,C 3,N 5) 120.93 -0.000236 -0.09 120.84 39. A(C 2,C 3,N 5) 118.49 0.000129 0.04 118.53 40. A(C 3,N 5,H 7) 118.71 0.000211 -0.13 118.57 41. A(C 3,N 5,H 6) 123.08 -0.000325 0.13 123.21 42. A(H 6,N 5,H 7) 118.19 0.000109 0.01 118.20 43. A(C 0,C 8,H 14) 120.34 -0.000113 -0.01 120.33 44. A(C 9,C 8,H 14) 117.93 0.000027 -0.02 117.91 45. A(C 0,C 8,C 9) 121.73 0.000086 0.03 121.75 46. A(C 8,C 9,N 11) 119.34 0.000102 -0.05 119.29 47. A(N 11,C 9,H 15) 116.16 -0.000115 0.02 116.18 48. A(C 8,C 9,H 15) 124.50 0.000012 0.03 124.53 49. A(C 2,C 10,N 11) 122.55 -0.000018 0.06 122.62 50. A(N 11,C 10,H 13) 114.46 -0.000105 -0.02 114.44 51. A(C 2,C 10,H 13) 122.96 0.000124 -0.05 122.91 52. A(C 10,N 11,C 12) 121.39 0.000456 -0.09 121.30 53. A(C 9,N 11,C 12) 118.78 -0.000194 0.04 118.81 54. A(C 9,N 11,C 10) 119.79 -0.000261 0.04 119.83 55. A(H 17,C 12,H 18) 107.03 0.000017 0.03 107.06 56. A(C 16,C 12,H 18) 110.03 -0.000132 0.04 110.07 57. A(N 11,C 12,H 18) 107.40 -0.000084 -0.05 107.35 58. A(C 16,C 12,H 17) 109.40 -0.000185 0.04 109.44 59. A(N 11,C 12,H 17) 109.10 -0.000120 0.05 109.15 60. A(N 11,C 12,C 16) 113.66 0.000482 -0.11 113.55 61. A(C 12,C 16,C 19) 120.05 -0.000156 0.07 120.12 62. A(C 19,C 16,C 23) 118.95 0.000107 0.01 118.95 63. A(C 12,C 16,C 23) 121.00 0.000049 -0.08 120.92 64. A(C 20,C 19,H 25) 119.83 -0.000037 0.02 119.85 65. A(C 16,C 19,H 25) 119.53 0.000017 -0.01 119.53 66. A(C 16,C 19,C 20) 120.64 0.000020 -0.01 120.62 67. A(C 21,C 20,H 26) 120.14 0.000063 -0.02 120.12 68. A(C 19,C 20,H 26) 119.79 0.000005 0.01 119.80 69. A(C 19,C 20,C 21) 120.07 -0.000067 0.01 120.08 70. A(C 22,C 21,H 27) 120.18 0.000035 -0.02 120.16 71. A(C 20,C 21,H 27) 120.19 -0.000044 0.01 120.20 72. A(C 20,C 21,C 22) 119.63 0.000009 0.01 119.64 73. A(C 23,C 22,H 28) 119.72 -0.000047 0.02 119.74 74. A(C 21,C 22,H 28) 120.11 0.000032 -0.00 120.11 75. A(C 21,C 22,C 23) 120.16 0.000015 -0.01 120.15 76. A(C 22,C 23,H 24) 119.66 0.000022 -0.01 119.65 77. A(C 16,C 23,H 24) 119.80 0.000062 0.01 119.80 78. A(C 16,C 23,C 22) 120.55 -0.000084 0.00 120.55 79. D(C 10,C 2,C 0,C 8) -0.63 0.000077 -0.07 -0.70 80. D(C 3,C 2,C 0,C 8) -177.95 0.000098 -0.32 -178.27 81. D(C 3,C 2,C 0,H 1) 2.00 0.000046 -0.32 1.69 82. D(C 10,C 2,C 0,H 1) 179.33 0.000024 -0.07 179.26 83. D(N 5,C 3,C 2,C 10) 19.11 0.000031 -0.95 18.16 84. D(O 4,C 3,C 2,C 10) -161.94 0.000069 -0.88 -162.82 85. D(N 5,C 3,C 2,C 0) -163.66 0.000006 -0.70 -164.36 86. D(O 4,C 3,C 2,C 0) 15.29 0.000044 -0.63 14.66 87. D(H 7,N 5,C 3,O 4) 6.16 -0.000013 -0.19 5.97 88. D(H 6,N 5,C 3,O 4) -175.77 -0.000180 0.41 -175.35 89. D(H 7,N 5,C 3,C 2) -174.89 0.000029 -0.12 -175.01 90. D(H 6,N 5,C 3,C 2) 3.18 -0.000138 0.49 3.67 91. D(C 9,C 8,C 0,C 2) 0.09 -0.000061 0.02 0.11 92. D(C 9,C 8,C 0,H 1) -179.87 -0.000007 0.01 -179.86 93. D(H 14,C 8,C 0,H 1) 0.05 0.000025 -0.03 0.02 94. D(H 14,C 8,C 0,C 2) -179.99 -0.000029 -0.02 -180.02 95. D(H 15,C 9,C 8,H 14) 0.77 0.000057 -0.22 0.55 96. D(N 11,C 9,C 8,H 14) -179.76 -0.000028 0.07 -179.69 97. D(N 11,C 9,C 8,C 0) 0.15 0.000003 0.03 0.18 98. D(H 15,C 9,C 8,C 0) -179.31 0.000089 -0.26 -179.57 99. D(H 13,C 10,C 2,C 3) 0.02 -0.000127 0.48 0.50 100. D(H 13,C 10,C 2,C 0) -177.22 -0.000086 0.22 -177.00 101. D(N 11,C 10,C 2,C 3) 178.21 -0.000079 0.34 178.55 102. D(N 11,C 10,C 2,C 0) 0.96 -0.000038 0.09 1.05 103. D(C 9,N 11,C 10,H 13) 177.60 0.000030 -0.19 177.41 104. D(C 9,N 11,C 10,C 2) -0.72 -0.000018 -0.05 -0.77 105. D(C 12,N 11,C 9,H 15) -2.68 -0.000030 0.08 -2.60 106. D(C 12,N 11,C 9,C 8) 177.81 0.000048 -0.19 177.62 107. D(C 10,N 11,C 9,H 15) 179.65 -0.000041 0.26 179.91 108. D(C 12,N 11,C 10,C 2) -178.32 -0.000012 0.12 -178.20 109. D(C 10,N 11,C 9,C 8) 0.14 0.000038 -0.01 0.13 110. D(C 12,N 11,C 10,H 13) 0.00 0.000036 -0.02 -0.02 111. D(H 18,C 12,N 11,C 10) 3.47 0.000057 -0.74 2.74 112. D(H 18,C 12,N 11,C 9) -174.15 0.000064 -0.57 -174.72 113. D(H 17,C 12,N 11,C 10) 119.15 -0.000030 -0.70 118.45 114. D(H 17,C 12,N 11,C 9) -58.47 -0.000023 -0.53 -59.00 115. D(C 16,C 12,N 11,C 10) -118.48 -0.000026 -0.68 -119.16 116. D(C 16,C 12,N 11,C 9) 63.90 -0.000019 -0.51 63.39 117. D(C 23,C 16,C 12,H 18) -74.83 -0.000148 0.54 -74.29 118. D(C 23,C 16,C 12,H 17) 167.86 0.000018 0.45 168.32 119. D(C 23,C 16,C 12,N 11) 45.65 -0.000023 0.43 46.08 120. D(C 19,C 16,C 12,H 18) 104.13 -0.000137 0.53 104.66 121. D(C 19,C 16,C 12,H 17) -13.18 0.000029 0.44 -12.74 122. D(C 19,C 16,C 12,N 11) -135.39 -0.000013 0.42 -134.97 123. D(H 25,C 19,C 16,C 23) -179.17 0.000005 -0.07 -179.24 124. D(H 25,C 19,C 16,C 12) 1.86 -0.000005 -0.06 1.79 125. D(C 20,C 19,C 16,C 23) 0.68 0.000018 -0.07 0.60 126. D(C 20,C 19,C 16,C 12) -178.30 0.000008 -0.07 -178.37 127. D(H 26,C 20,C 19,H 25) 0.11 -0.000001 0.01 0.11 128. D(H 26,C 20,C 19,C 16) -179.74 -0.000014 0.01 -179.73 129. D(C 21,C 20,C 19,H 25) 179.23 0.000004 0.02 179.25 130. D(C 21,C 20,C 19,C 16) -0.61 -0.000009 0.02 -0.59 131. D(H 27,C 21,C 20,H 26) -0.67 -0.000003 0.05 -0.62 132. D(H 27,C 21,C 20,C 19) -179.79 -0.000008 0.04 -179.75 133. D(C 22,C 21,C 20,H 26) 179.37 0.000009 0.03 179.40 134. D(C 22,C 21,C 20,C 19) 0.25 0.000004 0.01 0.27 135. D(H 28,C 22,C 21,H 27) 0.24 0.000021 -0.04 0.20 136. D(H 28,C 22,C 21,C 20) -179.80 0.000009 -0.02 -179.82 137. D(C 23,C 22,C 21,H 27) -179.93 0.000005 -0.02 -179.95 138. D(C 23,C 22,C 21,C 20) 0.03 -0.000008 0.01 0.04 139. D(H 24,C 23,C 16,C 12) -1.57 -0.000015 0.03 -1.54 140. D(C 22,C 23,C 16,C 19) -0.39 -0.000021 0.09 -0.29 141. D(C 22,C 23,C 16,C 12) 178.58 -0.000013 0.08 178.66 142. D(H 24,C 23,C 22,H 28) 0.03 0.000001 0.01 0.03 143. D(H 24,C 23,C 22,C 21) -179.81 0.000018 -0.02 -179.83 144. D(C 16,C 23,C 22,H 28) 179.87 -0.000000 -0.04 179.84 145. D(C 16,C 23,C 22,C 21) 0.04 0.000016 -0.06 -0.02 146. D(H 24,C 23,C 16,C 19) 179.46 -0.000023 0.05 179.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 34 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.066212 0.253786 0.434857 H -0.176366 -0.797040 0.392019 C -0.716389 1.197175 -0.311216 C -1.863865 0.719602 -1.095766 O -2.322738 -0.411395 -0.913752 N -2.389695 1.536954 -2.030995 H -2.003491 2.435472 -2.255562 H -3.220610 1.242356 -2.515043 C 1.119234 0.739533 1.193624 C 1.415683 2.075021 1.242615 C -0.397790 2.520965 -0.227221 N 0.636005 2.974976 0.512735 C 0.925050 4.387232 0.612353 H -0.968822 3.295559 -0.721364 H 1.735403 0.061432 1.772432 H 2.226911 2.500734 1.811653 C 2.288572 4.759718 0.096325 H 0.833089 4.699829 1.657556 H 0.154138 4.917694 0.050488 C 3.095971 5.623769 0.822833 C 4.339864 6.000507 0.341197 C 4.794296 5.505435 -0.869487 C 3.996083 4.636257 -1.598256 C 2.751932 4.266800 -1.117883 H 2.135694 3.584425 -1.693063 H 2.748745 6.004224 1.777464 H 4.961489 6.672671 0.921834 H 5.768133 5.795495 -1.245929 H 4.345471 4.241955 -2.545267 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.125123 0.479586 0.821760 1 H 1.0000 0 1.008 -0.333284 -1.506187 0.740808 2 C 6.0000 0 12.011 -1.353779 2.262332 -0.588113 3 C 6.0000 0 12.011 -3.522195 1.359851 -2.070698 4 O 8.0000 0 15.999 -4.389339 -0.777424 -1.726741 5 N 7.0000 0 14.007 -4.515869 2.904422 -3.838025 6 H 1.0000 0 1.008 -3.786049 4.602374 -4.262394 7 H 1.0000 0 1.008 -6.086071 2.347712 -4.752743 8 C 6.0000 0 12.011 2.115045 1.397514 2.255623 9 C 6.0000 0 12.011 2.675253 3.921221 2.348203 10 C 6.0000 0 12.011 -0.751714 4.763934 -0.429385 11 N 7.0000 0 14.007 1.201875 5.621890 0.968929 12 C 6.0000 0 12.011 1.748091 8.290666 1.157179 13 H 1.0000 0 1.008 -1.830809 6.227704 -1.363181 14 H 1.0000 0 1.008 3.279437 0.116089 3.349411 15 H 1.0000 0 1.008 4.208253 4.725702 3.423528 16 C 6.0000 0 12.011 4.324774 8.994563 0.182029 17 H 1.0000 0 1.008 1.574311 8.881389 3.132327 18 H 1.0000 0 1.008 0.291280 9.293095 0.095408 19 C 6.0000 0 12.011 5.850538 10.627384 1.554929 20 C 6.0000 0 12.011 8.201154 11.339315 0.644768 21 C 6.0000 0 12.011 9.059907 10.403765 -1.643093 22 C 6.0000 0 12.011 7.551503 8.761257 -3.020266 23 C 6.0000 0 12.011 5.200398 8.063083 -2.112493 24 H 1.0000 0 1.008 4.035877 6.773582 -3.199425 25 H 1.0000 0 1.008 5.194375 11.346340 3.358921 26 H 1.0000 0 1.008 9.375855 12.609521 1.742014 27 H 1.0000 0 1.008 10.900192 10.951899 -2.354465 28 H 1.0000 0 1.008 8.211750 8.016134 -4.809858 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079311790027 0.00000000 0.00000000 C 1 2 0 1.434946461102 119.79334275 0.00000000 C 3 1 2 1.469794847155 119.32074867 1.69103535 O 4 3 1 1.234036996721 120.62165808 14.66422497 N 4 3 1 1.348782436792 118.52732194 195.64095682 H 6 4 3 1.003452960657 123.21290590 3.66960993 H 6 4 3 1.005738777427 118.57444912 184.98929336 C 1 2 3 1.385832622391 122.26033751 179.95841981 C 9 1 2 1.368871968378 121.74314802 180.14810114 C 3 1 2 1.364178181240 118.59321625 179.25815707 N 11 3 1 1.349959969773 122.61261422 1.05158928 C 12 11 3 1.444969218395 121.31049188 181.79890857 H 11 3 1 1.081781608177 122.91749326 183.01049306 H 9 1 2 1.083745716185 120.33933840 0.00000000 H 10 9 1 1.078483779466 124.53351983 180.42540764 C 13 12 11 1.504733352728 113.55063009 240.84396346 H 13 12 11 1.094816593257 109.15198526 118.45137738 H 13 12 11 1.091506866326 107.35065445 2.73951852 C 17 13 12 1.387909177719 120.11538232 225.02770361 C 20 17 13 1.386063787967 120.62313626 181.63610746 C 21 20 17 1.384688025617 120.07684826 359.40940270 C 22 21 20 1.386981351995 119.64279560 0.26463820 C 23 22 21 1.383896257968 120.15253616 0.03949674 H 24 23 22 1.084535074011 119.65057860 180.17469335 H 20 17 13 1.084727634376 119.52553290 1.79542269 H 21 20 17 1.084141271250 119.80049645 180.27446917 H 22 21 20 1.083605895382 120.19712359 180.24988060 H 23 22 21 1.083686288311 120.10827799 180.18118374 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039603696263 0.00000000 0.00000000 C 1 2 0 2.711655828322 119.79334275 0.00000000 C 3 1 2 2.777509734172 119.32074867 1.69103535 O 4 3 1 2.331991962930 120.62165808 14.66422497 N 4 3 1 2.548829419781 118.52732194 195.64095682 H 6 4 3 1.896251283915 123.21290590 3.66960993 H 6 4 3 1.900570851602 118.57444912 184.98929336 C 1 2 3 2.618844123773 122.26033751 179.95841981 C 9 1 2 2.586793132637 121.74314802 180.14810114 C 3 1 2 2.577923160414 118.59321625 179.25815707 N 11 3 1 2.551054634628 122.61261422 1.05158928 C 12 11 3 2.730596094713 121.31049188 181.79890857 H 11 3 1 2.044270976167 122.91749326 183.01049306 H 9 1 2 2.047982602400 120.33933840 0.00000000 H 10 9 1 2.038038983067 124.53351983 180.42540764 C 13 12 11 2.843533941234 113.55063009 240.84396346 H 13 12 11 2.068903528129 109.15198526 118.45137738 H 13 12 11 2.062649050651 107.35065445 2.73951852 C 17 13 12 2.622768244644 120.11538232 225.02770361 C 20 17 13 2.619280963403 120.62313626 181.63610746 C 21 20 17 2.616681149335 120.07684826 359.40940270 C 22 21 20 2.621014908125 119.64279560 0.26463820 C 23 22 21 2.615184925317 120.15253616 0.03949674 H 24 23 22 2.049474272513 119.65057860 180.17469335 H 20 17 13 2.049838158867 119.52553290 1.79542269 H 21 20 17 2.048730093145 119.80049645 180.27446917 H 22 21 20 2.047718379375 120.19712359 180.24988060 H 23 22 21 2.047870299993 120.10827799 180.18118374 ************************************************************ * 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 ... 7.799e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33437 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33437 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.49 (52.85%) Average number of basis functions per batch ... 304.26 (53.01%) Average number of large shells per batch ... 85.81 (71.22%) Average number of large basis fcns per batch ... 221.70 (72.86%) Maximum spatial batch extension ... 16.84, 14.39, 18.25 au Average spatial batch extension ... 0.40, 0.35, 0.45 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.63 (55.10%) Average number of basis functions per batch ... 317.33 (55.28%) Average number of large shells per batch ... 90.89 (72.35%) Average number of large basis fcns per batch ... 235.26 (74.14%) Maximum spatial batch extension ... 16.09, 13.27, 21.00 au Average spatial batch extension ... 0.59, 0.44, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.15 (54.45%) Average number of basis functions per batch ... 314.15 (54.73%) Average number of large shells per batch ... 89.94 (72.44%) Average number of large basis fcns per batch ... 232.55 (74.02%) Maximum spatial batch extension ... 13.76, 14.49, 19.52 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29143 ( 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 ... 29143 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 121.00 (53.07%) Average number of basis functions per batch ... 306.40 (53.38%) Average number of large shells per batch ... 86.77 (71.71%) Average number of large basis fcns per batch ... 223.87 (73.06%) Maximum spatial batch extension ... 16.12, 13.96, 18.81 au Average spatial batch extension ... 0.44, 0.37, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.605 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 922 GEPOL Volume ... 1749.9619 GEPOL Surface-area ... 909.0445 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7303170304 0.000000000000 0.00050635 0.00000454 0.0021185 0.001943922 1 -686.7303666704 -0.000049639974 0.00097598 0.00000841 0.0019072 0.001756340 2 -686.7304474909 -0.000080820549 0.00152575 0.00001328 0.0015256 0.001405807 3 -686.7305403537 -0.000092862840 0.00285877 0.00002099 0.0009153 0.000842883 *** 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 -686.73059316 -0.0000528058 0.000086 0.000086 0.000302 0.000002 *** Restarting incremental Fock matrix formation *** 5 -686.73059335 -0.0000001902 0.000028 0.000471 0.000279 0.000002 6 -686.73059330 0.0000000481 0.000044 0.000298 0.000159 0.000001 7 -686.73059343 -0.0000001314 0.000013 0.000167 0.000054 0.000000 8 -686.73059344 -0.0000000119 0.000018 0.000221 0.000038 0.000000 9 -686.73059346 -0.0000000193 0.000007 0.000059 0.000013 0.000000 10 -686.73059348 -0.0000000198 0.000004 0.000009 0.000004 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127541 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127541 Total number of batches ... 2011 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.62 (49.40%) Average number of basis functions per batch ... 283.25 (49.35%) Average number of large shells per batch ... 78.79 (69.96%) Average number of large basis fcns per batch ... 201.13 (71.01%) Maximum spatial batch extension ... 14.81, 14.67, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000537624 Integrated number of electrons ... 113.000175922 Previous integrated no of electrons ... 112.992546998 Old exchange energy = -10.865465205 Eh New exchange energy = -10.865391066 Eh Exchange energy change after final integration = 0.000074139 Eh Total energy after final integration = -686.731056964 Eh Final COS-X integration done in = 13.934 sec Total Energy : -686.73105696 Eh -18686.90208 eV Last Energy change ... 5.4479e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758973 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008973 Total SCF time: 0 days 0 hours 1 min 47 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731056963983 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000040161 0.000026248 -0.000162007 2 H : -0.000055259 0.000054321 0.000011676 3 C : 0.000120601 0.000632011 0.000176372 4 C : 0.000077255 -0.001311251 0.000940698 5 O : 0.000076702 0.001258408 -0.000293477 6 N : -0.000488735 0.000386831 -0.000830052 7 H : -0.000273867 -0.000059715 0.000419022 8 H : 0.000003209 0.000207401 0.000260818 9 C : -0.000071844 0.000185368 -0.000013891 10 C : -0.000012458 -0.000257992 0.000113542 11 C : -0.000214778 -0.000746914 -0.000163901 12 N : 0.000075101 0.000756592 0.000064514 13 C : 0.000146614 -0.000528004 -0.000147754 14 H : -0.000000291 0.000168248 0.000135031 15 H : -0.000120960 -0.000001395 -0.000090934 16 H : -0.000022775 0.000014700 -0.000054088 17 C : 0.000340793 0.000253358 0.000112918 18 H : 0.000048967 0.000087630 0.000213905 19 H : -0.000054358 0.000102644 0.000130314 20 C : 0.000040416 -0.000048823 -0.000031782 21 C : 0.000037476 -0.000036229 0.000062183 22 C : -0.000020409 0.000000120 0.000038375 23 C : -0.000017463 0.000034115 -0.000028512 24 C : -0.000195024 -0.000038588 0.000036396 25 H : 0.000005600 0.000038463 0.000012543 26 H : 0.000055057 -0.000004433 0.000079070 27 H : 0.000061613 -0.000060567 -0.000013543 28 H : -0.000029456 -0.000030207 0.000013706 29 H : -0.000080988 0.000017518 0.000023935 Difference to translation invariance: : -0.0006094215 0.0010998557 0.0010150765 Norm of the cartesian gradient ... 0.0028809749 RMS gradient ... 0.0003088729 MAX gradient ... 0.0013112510 ------- TIMINGS ------- Total SCF gradient time ... 25.685 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 1.0%) RI-J Coulomb gradient .... 2.141 sec ( 8.3%) COSX gradient .... 14.070 sec ( 54.8%) XC gradient .... 6.082 sec ( 23.7%) CPCM gradient .... 2.014 sec ( 7.8%) A-Matrix (El+Nuc) .... 0.029 sec ( 0.1%) Potential .... 1.985 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731056964 Eh Current gradient norm .... 0.002880975 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 .... 0.999237169 Lowest eigenvalues of augmented Hessian: -0.000015199 0.002512329 0.005526411 0.006220964 0.011130922 Length of the computed step .... 0.039082075 The final length of the internal step .... 0.039082075 Converting the step to cartesian space: Initial RMS(Int)= 0.0032344555 Transforming coordinates: Iter 0: RMS(Cart)= 0.0133421989 RMS(Int)= 0.5199265626 Iter 1: RMS(Cart)= 0.0000621943 RMS(Int)= 0.0000338129 Iter 2: RMS(Cart)= 0.0000006945 RMS(Int)= 0.0000003268 Iter 3: RMS(Cart)= 0.0000000098 RMS(Int)= 0.0000000075 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000091824 0.0000050000 NO RMS gradient 0.0001517321 0.0001000000 NO MAX gradient 0.0011633531 0.0003000000 NO RMS step 0.0032344555 0.0020000000 NO MAX step 0.0163614627 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.10 Max(Dihed) 0.94 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(H 1,C 0) 1.0793 -0.000009 0.0001 1.0794 2. B(C 2,C 0) 1.4349 -0.000144 0.0002 1.4351 3. B(C 3,C 2) 1.4698 0.000111 -0.0006 1.4692 4. B(O 4,C 3) 1.2340 -0.001163 -0.0001 1.2340 5. B(N 5,C 3) 1.3488 0.000545 0.0005 1.3493 6. B(H 6,N 5) 1.0035 -0.000322 0.0001 1.0036 7. B(H 7,N 5) 1.0057 -0.000182 -0.0000 1.0057 8. B(C 8,C 0) 1.3858 -0.000126 -0.0001 1.3857 9. B(C 9,C 8) 1.3689 -0.000173 0.0001 1.3690 10. B(C 10,C 2) 1.3642 -0.000336 0.0000 1.3642 11. B(N 11,C 10) 1.3500 0.000356 -0.0002 1.3497 12. B(N 11,C 9) 1.3966 0.000032 0.0002 1.3968 13. B(C 12,N 11) 1.4450 -0.000248 0.0002 1.4452 14. B(H 13,C 10) 1.0818 0.000021 -0.0002 1.0816 15. B(H 14,C 8) 1.0837 -0.000086 0.0000 1.0838 16. B(H 15,C 9) 1.0785 -0.000043 -0.0001 1.0784 17. B(C 16,C 12) 1.5047 0.000084 -0.0000 1.5047 18. B(H 17,C 12) 1.0948 0.000153 -0.0000 1.0948 19. B(H 18,C 12) 1.0915 0.000058 -0.0001 1.0914 20. B(C 19,C 16) 1.3879 -0.000076 -0.0002 1.3877 21. B(C 20,C 19) 1.3861 -0.000085 -0.0001 1.3859 22. B(C 21,C 20) 1.3847 -0.000051 -0.0005 1.3842 23. B(C 22,C 21) 1.3870 0.000024 -0.0002 1.3868 24. B(C 23,C 22) 1.3839 -0.000023 -0.0003 1.3835 25. B(C 23,C 16) 1.3900 -0.000063 -0.0001 1.3899 26. B(H 24,C 23) 1.0845 -0.000017 -0.0000 1.0845 27. B(H 25,C 19) 1.0847 0.000035 -0.0001 1.0847 28. B(H 26,C 20) 1.0841 -0.000026 -0.0001 1.0841 29. B(H 27,C 21) 1.0836 -0.000041 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000038 -0.0000 1.0837 31. A(H 1,C 0,C 2) 119.79 0.000028 -0.05 119.75 32. A(C 2,C 0,C 8) 117.95 0.000007 0.01 117.96 33. A(H 1,C 0,C 8) 122.26 -0.000035 -0.02 122.24 34. A(C 0,C 2,C 10) 118.59 0.000035 -0.01 118.59 35. A(C 0,C 2,C 3) 119.32 -0.000300 0.10 119.42 36. A(C 3,C 2,C 10) 122.04 0.000264 -0.09 121.95 37. A(C 2,C 3,O 4) 120.62 0.000218 0.07 120.69 38. A(O 4,C 3,N 5) 120.84 -0.000493 -0.00 120.84 39. A(C 2,C 3,N 5) 118.53 0.000276 -0.05 118.47 40. A(C 3,N 5,H 7) 118.57 0.000009 -0.03 118.54 41. A(C 3,N 5,H 6) 123.21 -0.000110 0.08 123.29 42. A(H 6,N 5,H 7) 118.20 0.000097 0.09 118.29 43. A(C 0,C 8,H 14) 120.34 -0.000098 -0.00 120.34 44. A(C 9,C 8,H 14) 117.92 0.000023 -0.02 117.90 45. A(C 0,C 8,C 9) 121.74 0.000075 0.02 121.77 46. A(C 8,C 9,N 11) 119.28 0.000014 -0.02 119.26 47. A(N 11,C 9,H 15) 116.19 -0.000067 0.02 116.21 48. A(C 8,C 9,H 15) 124.53 0.000054 0.02 124.55 49. A(C 2,C 10,N 11) 122.61 0.000059 0.02 122.64 50. A(N 11,C 10,H 13) 114.44 -0.000124 0.05 114.49 51. A(C 2,C 10,H 13) 122.92 0.000063 -0.06 122.85 52. A(C 10,N 11,C 12) 121.31 0.000325 -0.04 121.27 53. A(C 9,N 11,C 12) 118.82 -0.000138 0.05 118.87 54. A(C 9,N 11,C 10) 119.82 -0.000188 0.00 119.82 55. A(H 17,C 12,H 18) 107.06 -0.000012 0.01 107.07 56. A(C 16,C 12,H 18) 110.07 0.000056 0.03 110.10 57. A(N 11,C 12,H 18) 107.35 -0.000080 -0.02 107.33 58. A(C 16,C 12,H 17) 109.44 -0.000157 0.02 109.46 59. A(N 11,C 12,H 17) 109.15 0.000005 0.04 109.19 60. A(N 11,C 12,C 16) 113.55 0.000179 -0.08 113.47 61. A(C 12,C 16,C 19) 120.12 -0.000055 0.05 120.17 62. A(C 19,C 16,C 23) 118.95 0.000110 -0.01 118.94 63. A(C 12,C 16,C 23) 120.92 -0.000055 -0.04 120.88 64. A(C 20,C 19,H 25) 119.85 0.000011 0.00 119.85 65. A(C 16,C 19,H 25) 119.53 0.000002 0.00 119.53 66. A(C 16,C 19,C 20) 120.62 -0.000012 -0.00 120.62 67. A(C 21,C 20,H 26) 120.12 0.000002 -0.02 120.10 68. A(C 19,C 20,H 26) 119.80 0.000037 0.01 119.81 69. A(C 19,C 20,C 21) 120.08 -0.000039 0.01 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000001 -0.01 120.15 71. A(C 20,C 21,H 27) 120.20 -0.000038 0.01 120.20 72. A(C 20,C 21,C 22) 119.64 0.000040 0.00 119.65 73. A(C 23,C 22,H 28) 119.74 -0.000021 0.01 119.75 74. A(C 21,C 22,H 28) 120.11 0.000023 -0.01 120.10 75. A(C 21,C 22,C 23) 120.15 -0.000001 -0.01 120.15 76. A(C 22,C 23,H 24) 119.65 -0.000000 -0.00 119.65 77. A(C 16,C 23,H 24) 119.80 0.000097 -0.01 119.80 78. A(C 16,C 23,C 22) 120.55 -0.000097 0.01 120.56 79. D(C 10,C 2,C 0,C 8) -0.70 0.000098 -0.24 -0.94 80. D(C 3,C 2,C 0,C 8) -178.27 0.000116 -0.40 -178.67 81. D(C 3,C 2,C 0,H 1) 1.69 0.000036 -0.39 1.30 82. D(C 10,C 2,C 0,H 1) 179.26 0.000018 -0.23 179.03 83. D(N 5,C 3,C 2,C 10) 18.16 -0.000104 0.21 18.37 84. D(O 4,C 3,C 2,C 10) -162.82 -0.000029 0.27 -162.54 85. D(N 5,C 3,C 2,C 0) -164.36 -0.000129 0.39 -163.97 86. D(O 4,C 3,C 2,C 0) 14.66 -0.000054 0.45 15.12 87. D(H 7,N 5,C 3,O 4) 5.97 0.000011 -0.11 5.86 88. D(H 6,N 5,C 3,O 4) -175.35 -0.000239 0.87 -174.48 89. D(H 7,N 5,C 3,C 2) -175.01 0.000094 -0.04 -175.06 90. D(H 6,N 5,C 3,C 2) 3.67 -0.000156 0.94 4.61 91. D(C 9,C 8,C 0,C 2) 0.11 -0.000045 0.06 0.17 92. D(C 9,C 8,C 0,H 1) -179.85 0.000037 0.04 -179.82 93. D(H 14,C 8,C 0,H 1) 0.02 0.000026 0.03 0.05 94. D(H 14,C 8,C 0,C 2) 179.98 -0.000057 0.06 180.04 95. D(H 15,C 9,C 8,H 14) 0.55 0.000020 0.02 0.57 96. D(N 11,C 9,C 8,H 14) -179.69 -0.000016 0.14 -179.56 97. D(N 11,C 9,C 8,C 0) 0.18 -0.000027 0.13 0.32 98. D(H 15,C 9,C 8,C 0) -179.57 0.000009 0.02 -179.56 99. D(H 13,C 10,C 2,C 3) 0.51 -0.000038 0.43 0.94 100. D(H 13,C 10,C 2,C 0) -176.99 -0.000005 0.25 -176.74 101. D(N 11,C 10,C 2,C 3) 178.55 -0.000115 0.38 178.93 102. D(N 11,C 10,C 2,C 0) 1.05 -0.000082 0.20 1.25 103. D(C 9,N 11,C 10,H 13) 177.42 -0.000058 -0.04 177.39 104. D(C 9,N 11,C 10,C 2) -0.77 0.000010 -0.00 -0.77 105. D(C 12,N 11,C 9,H 15) -2.60 -0.000004 -0.01 -2.61 106. D(C 12,N 11,C 9,C 8) 177.63 0.000028 -0.12 177.51 107. D(C 10,N 11,C 9,H 15) 179.91 0.000013 -0.07 179.84 108. D(C 12,N 11,C 10,C 2) -178.20 0.000041 -0.06 -178.27 109. D(C 10,N 11,C 9,C 8) 0.13 0.000046 -0.18 -0.05 110. D(C 12,N 11,C 10,H 13) -0.01 -0.000028 -0.10 -0.11 111. D(H 18,C 12,N 11,C 10) 2.74 -0.000024 -0.01 2.73 112. D(H 18,C 12,N 11,C 9) -174.72 0.000008 -0.07 -174.78 113. D(H 17,C 12,N 11,C 10) 118.45 -0.000077 0.02 118.47 114. D(H 17,C 12,N 11,C 9) -59.00 -0.000046 -0.04 -59.04 115. D(C 16,C 12,N 11,C 10) -119.16 -0.000153 0.03 -119.13 116. D(C 16,C 12,N 11,C 9) 63.39 -0.000121 -0.03 63.36 117. D(C 23,C 16,C 12,H 18) -74.29 -0.000096 0.60 -73.69 118. D(C 23,C 16,C 12,H 17) 168.32 -0.000022 0.55 168.86 119. D(C 23,C 16,C 12,N 11) 46.08 -0.000037 0.53 46.61 120. D(C 19,C 16,C 12,H 18) 104.66 -0.000073 0.57 105.23 121. D(C 19,C 16,C 12,H 17) -12.74 0.000002 0.52 -12.22 122. D(C 19,C 16,C 12,N 11) -134.97 -0.000013 0.50 -134.47 123. D(H 25,C 19,C 16,C 23) -179.24 -0.000008 -0.02 -179.26 124. D(H 25,C 19,C 16,C 12) 1.80 -0.000029 -0.00 1.79 125. D(C 20,C 19,C 16,C 23) 0.60 -0.000007 -0.03 0.57 126. D(C 20,C 19,C 16,C 12) -178.36 -0.000029 -0.01 -178.37 127. D(H 26,C 20,C 19,H 25) 0.11 -0.000000 0.02 0.13 128. D(H 26,C 20,C 19,C 16) -179.73 -0.000000 0.03 -179.70 129. D(C 21,C 20,C 19,H 25) 179.25 -0.000001 0.02 179.27 130. D(C 21,C 20,C 19,C 16) -0.59 -0.000001 0.03 -0.56 131. D(H 27,C 21,C 20,H 26) -0.62 0.000011 0.02 -0.60 132. D(H 27,C 21,C 20,C 19) -179.75 0.000012 0.02 -179.73 133. D(C 22,C 21,C 20,H 26) 179.40 0.000006 -0.02 179.37 134. D(C 22,C 21,C 20,C 19) 0.26 0.000007 -0.03 0.24 135. D(H 28,C 22,C 21,H 27) 0.20 0.000010 -0.04 0.15 136. D(H 28,C 22,C 21,C 20) -179.82 0.000015 0.00 -179.82 137. D(C 23,C 22,C 21,H 27) -179.95 -0.000008 -0.02 -179.97 138. D(C 23,C 22,C 21,C 20) 0.04 -0.000003 0.02 0.06 139. D(H 24,C 23,C 16,C 12) -1.54 0.000001 -0.04 -1.58 140. D(C 22,C 23,C 16,C 19) -0.29 0.000012 0.03 -0.27 141. D(C 22,C 23,C 16,C 12) 178.66 0.000033 0.00 178.67 142. D(H 24,C 23,C 22,H 28) 0.03 0.000008 0.04 0.07 143. D(H 24,C 23,C 22,C 21) -179.83 0.000026 0.02 -179.81 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000024 -0.00 179.83 145. D(C 16,C 23,C 22,C 21) -0.02 -0.000007 -0.03 -0.05 146. D(H 24,C 23,C 16,C 19) 179.51 -0.000021 -0.02 179.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 35 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.064704 0.254851 0.442469 H -0.179435 -0.795793 0.402102 C -0.716728 1.197293 -0.306163 C -1.859574 0.720701 -1.096960 O -2.324512 -0.407722 -0.914867 N -2.375820 1.537877 -2.038350 H -1.977300 2.428762 -2.272217 H -3.203757 1.243625 -2.527588 C 1.118393 0.740997 1.199758 C 1.416294 2.076414 1.246353 C -0.398996 2.521261 -0.221765 N 0.634917 2.975949 0.517309 C 0.922689 4.388799 0.615426 H -0.972057 3.294795 -0.714830 H 1.734199 0.063421 1.779591 H 2.228307 2.502382 1.813971 C 2.285635 4.760216 0.097135 H 0.831586 4.702961 1.660214 H 0.150827 4.917475 0.053375 C 3.099150 5.616585 0.825577 C 4.342375 5.991526 0.341152 C 4.789615 5.502976 -0.874316 C 3.985356 4.641516 -1.605217 C 2.742113 4.273797 -1.122172 H 2.121157 3.597140 -1.698986 H 2.757331 5.992310 1.783940 H 4.969260 6.657343 0.923342 H 5.763096 5.791427 -1.252863 H 4.329387 4.252257 -2.556241 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.122272 0.481599 0.836146 1 H 1.0000 0 1.008 -0.339084 -1.503830 0.759863 2 C 6.0000 0 12.011 -1.354419 2.262556 -0.578564 3 C 6.0000 0 12.011 -3.514085 1.361927 -2.072954 4 O 8.0000 0 15.999 -4.392691 -0.770482 -1.728849 5 N 7.0000 0 14.007 -4.489650 2.906167 -3.851923 6 H 1.0000 0 1.008 -3.736556 4.589696 -4.293867 7 H 1.0000 0 1.008 -6.054224 2.350111 -4.776448 8 C 6.0000 0 12.011 2.113456 1.400281 2.267214 9 C 6.0000 0 12.011 2.676408 3.923853 2.355265 10 C 6.0000 0 12.011 -0.753993 4.764494 -0.419076 11 N 7.0000 0 14.007 1.199819 5.623728 0.977572 12 C 6.0000 0 12.011 1.743630 8.293628 1.162986 13 H 1.0000 0 1.008 -1.836922 6.226260 -1.350833 14 H 1.0000 0 1.008 3.277161 0.119847 3.362939 15 H 1.0000 0 1.008 4.210890 4.728817 3.427908 16 C 6.0000 0 12.011 4.319225 8.995505 0.183559 17 H 1.0000 0 1.008 1.571469 8.887308 3.137350 18 H 1.0000 0 1.008 0.285021 9.292680 0.100865 19 C 6.0000 0 12.011 5.856545 10.613807 1.560114 20 C 6.0000 0 12.011 8.205899 11.322343 0.644684 21 C 6.0000 0 12.011 9.051060 10.399117 -1.652217 22 C 6.0000 0 12.011 7.531231 8.771194 -3.033420 23 C 6.0000 0 12.011 5.181843 8.076305 -2.120598 24 H 1.0000 0 1.008 4.008406 6.797610 -3.210617 25 H 1.0000 0 1.008 5.210601 11.323824 3.371158 26 H 1.0000 0 1.008 9.390540 12.580554 1.744863 27 H 1.0000 0 1.008 10.890672 10.944210 -2.367568 28 H 1.0000 0 1.008 8.181355 8.035601 -4.830595 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079391638130 0.00000000 0.00000000 C 1 2 0 1.435019371448 119.77382666 0.00000000 C 3 1 2 1.469216824696 119.42846346 1.30238570 O 4 3 1 1.233962081915 120.68377532 15.11702161 N 4 3 1 1.349259852886 118.46978706 196.02927552 H 6 4 3 1.003587852472 123.24954830 4.60846686 H 6 4 3 1.005692494664 118.50247374 184.94542219 C 1 2 3 1.385670946380 122.27104023 179.97681499 C 9 1 2 1.369034121502 121.75509970 180.19351106 C 3 1 2 1.364173255116 118.57334909 179.04201364 N 11 3 1 1.349794661429 122.62980083 1.25779097 C 12 11 3 1.445193831822 121.26627569 181.73741687 H 11 3 1 1.081603505738 122.85327737 183.25870198 H 9 1 2 1.083758554711 120.33989776 0.06012578 H 10 9 1 1.078426970059 124.54470069 180.44421216 C 13 12 11 1.504724931722 113.47114133 240.87234704 H 13 12 11 1.094797013211 109.19339608 118.47090547 H 13 12 11 1.091407675055 107.32374396 2.73430245 C 17 13 12 1.387732261113 120.16570254 225.53384117 C 20 17 13 1.385949175503 120.61874996 181.62915108 C 21 20 17 1.384220460955 120.08332904 359.44102320 C 22 21 20 1.386780863865 119.64738449 0.23619966 C 23 22 21 1.383546871567 120.14729694 0.06484193 H 24 23 22 1.084510946913 119.64598174 180.19335844 H 20 17 13 1.084651745235 119.52609433 1.79486483 H 21 20 17 1.084085681060 119.81214180 180.30055788 H 22 21 20 1.083589799298 120.20334130 180.26720107 H 23 22 21 1.083663715937 120.10323715 180.18526479 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039754587310 0.00000000 0.00000000 C 1 2 0 2.711793608909 119.77382666 0.00000000 C 3 1 2 2.776417430025 119.42846346 1.30238570 O 4 3 1 2.331850394463 120.68377532 15.11702161 N 4 3 1 2.549731605449 118.46978706 196.02927552 H 6 4 3 1.896506192502 123.24954830 4.60846686 H 6 4 3 1.900483389854 118.50247374 184.94542219 C 1 2 3 2.618538600390 122.27104023 179.97681499 C 9 1 2 2.587099557632 121.75509970 180.19351106 C 3 1 2 2.577913851389 118.57334909 179.04201364 N 11 3 1 2.550742247131 122.62980083 1.25779097 C 12 11 3 2.731020552576 121.26627569 181.73741687 H 11 3 1 2.043934411333 122.85327737 183.25870198 H 9 1 2 2.048006863698 120.33989776 0.06012578 H 10 9 1 2.037931628846 124.54470069 180.44421216 C 13 12 11 2.843518027838 113.47114133 240.87234704 H 13 12 11 2.068866527203 109.19339608 118.47090547 H 13 12 11 2.062461606313 107.32374396 2.73430245 C 17 13 12 2.622433920711 120.16570254 225.53384117 C 20 17 13 2.619064377235 120.61874996 181.62915108 C 21 20 17 2.615797580175 120.08332904 359.44102320 C 22 21 20 2.620636040467 119.64738449 0.23619966 C 23 22 21 2.614524680706 120.14729694 0.06484193 H 24 23 22 2.049428678905 119.64598174 180.19335844 H 20 17 13 2.049694749175 119.52609433 1.79486483 H 21 20 17 2.048625042909 119.81214180 180.30055788 H 22 21 20 2.047687962183 120.20334130 180.26720107 H 23 22 21 2.047827644388 120.10323715 180.18526479 ************************************************************ * 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 ... 7.779e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33440 ( 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 ... 33440 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.51 (52.85%) Average number of basis functions per batch ... 304.30 (53.01%) Average number of large shells per batch ... 85.90 (71.28%) Average number of large basis fcns per batch ... 221.87 (72.91%) Maximum spatial batch extension ... 16.84, 14.39, 18.27 au Average spatial batch extension ... 0.40, 0.35, 0.45 au Time for grid setup = 0.184 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12214 ( 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 ... 12214 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.74 (55.15%) Average number of basis functions per batch ... 317.81 (55.37%) Average number of large shells per batch ... 90.81 (72.22%) Average number of large basis fcns per batch ... 235.19 (74.00%) Maximum spatial batch extension ... 16.10, 13.28, 20.98 au Average spatial batch extension ... 0.57, 0.43, 0.63 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15427 ( 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 ... 15427 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.36 (54.55%) Average number of basis functions per batch ... 314.97 (54.87%) Average number of large shells per batch ... 89.88 (72.27%) Average number of large basis fcns per batch ... 232.24 (73.73%) Maximum spatial batch extension ... 13.77, 14.49, 19.50 au Average spatial batch extension ... 0.54, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29149 ( 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 ... 29149 Total number of batches ... 473 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.52 (52.86%) Average number of basis functions per batch ... 305.28 (53.18%) Average number of large shells per batch ... 86.28 (71.59%) Average number of large basis fcns per batch ... 223.03 (73.06%) Maximum spatial batch extension ... 16.12, 13.96, 19.99 au Average spatial batch extension ... 0.44, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.606 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 940 GEPOL Volume ... 1750.1172 GEPOL Surface-area ... 909.0788 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7303285283 0.000000000000 0.00025515 0.00000411 0.0011219 0.001738240 1 -686.7303704516 -0.000041923283 0.00053544 0.00000781 0.0010099 0.001569876 2 -686.7304390064 -0.000068554795 0.00069737 0.00001219 0.0008078 0.001257777 3 -686.7305176954 -0.000078689072 0.00108701 0.00001835 0.0004846 0.000754447 *** 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 -686.73056209 -0.0000443992 0.000013 0.000013 0.000064 0.000000 *** Restarting incremental Fock matrix formation *** 5 -686.73056211 -0.0000000194 0.000005 0.000086 0.000010 0.000000 6 -686.73056212 -0.0000000104 0.000010 0.000028 0.000018 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127532 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127532 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.54 (49.36%) Average number of basis functions per batch ... 283.02 (49.31%) Average number of large shells per batch ... 78.73 (69.96%) Average number of large basis fcns per batch ... 200.89 (70.98%) Maximum spatial batch extension ... 14.82, 14.67, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000561285 Integrated number of electrons ... 113.000183119 Previous integrated no of electrons ... 112.992398585 Old exchange energy = -10.865571998 Eh New exchange energy = -10.865494922 Eh Exchange energy change after final integration = 0.000077076 Eh Total energy after final integration = -686.731046346 Eh Final COS-X integration done in = 13.952 sec Total Energy : -686.73104635 Eh -18686.90179 eV Last Energy change ... -1.3152e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758974 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008974 Total SCF time: 0 days 0 hours 1 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731046346092 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000164819 0.000154923 -0.000019062 2 H : -0.000122344 0.000043708 0.000012139 3 C : -0.000231984 0.000523883 0.000137431 4 C : 0.000317900 -0.001529040 0.001080123 5 O : 0.000104511 0.001319682 -0.000352667 6 N : -0.000559056 0.000672762 -0.001009149 7 H : -0.000085343 0.000082004 0.000223683 8 H : 0.000001358 0.000173444 0.000397899 9 C : -0.000165349 0.000071064 -0.000113133 10 C : 0.000214388 -0.000275869 0.000197467 11 C : -0.000390910 -0.000658154 -0.000084874 12 N : 0.000108553 0.000722067 -0.000104577 13 C : -0.000009228 -0.000383088 -0.000179795 14 H : 0.000006107 0.000032112 0.000270259 15 H : -0.000127702 0.000006965 -0.000063554 16 H : -0.000041900 -0.000002561 -0.000065430 17 C : 0.000463791 0.000160455 0.000120797 18 H : 0.000041376 0.000135295 0.000204457 19 H : -0.000060913 0.000045431 0.000150366 20 C : 0.000138162 -0.000081711 -0.000166558 21 C : -0.000008106 -0.000186359 -0.000168550 22 C : -0.000257660 0.000016947 0.000221212 23 C : -0.000106261 0.000088165 0.000196706 24 C : -0.000042752 0.000129731 0.000062058 25 H : 0.000039992 0.000044335 0.000038330 26 H : 0.000067888 -0.000021347 0.000036124 27 H : 0.000065793 -0.000095945 -0.000057675 28 H : -0.000041628 -0.000062350 0.000020244 29 H : -0.000079307 0.000038350 0.000037739 Difference to translation invariance: : -0.0005958053 0.0011648992 0.0010220118 Norm of the cartesian gradient ... 0.0032029987 RMS gradient ... 0.0003433975 MAX gradient ... 0.0015290405 ------- TIMINGS ------- Total SCF gradient time ... 25.798 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.143 sec ( 8.3%) COSX gradient .... 14.165 sec ( 54.9%) XC gradient .... 5.993 sec ( 23.2%) CPCM gradient .... 2.083 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.052 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731046346 Eh Current gradient norm .... 0.003202999 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 .... 0.999590772 Lowest eigenvalues of augmented Hessian: -0.000006382 0.002082295 0.005496549 0.006238019 0.009964439 Length of the computed step .... 0.028617442 The final length of the internal step .... 0.028617442 Converting the step to cartesian space: Initial RMS(Int)= 0.0023683964 Transforming coordinates: Iter 0: RMS(Cart)= 0.0082771810 RMS(Int)= 0.0023671938 Iter 1: RMS(Cart)= 0.0000239017 RMS(Int)= 0.0000127872 Iter 2: RMS(Cart)= 0.0000001266 RMS(Int)= 0.0000000505 Iter 3: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000006 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000106179 0.0000050000 NO RMS gradient 0.0001707062 0.0001000000 NO MAX gradient 0.0012303626 0.0003000000 NO RMS step 0.0023683964 0.0020000000 NO MAX step 0.0106230135 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.05 Max(Dihed) 0.61 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0794 0.000019 -0.0001 1.0793 2. B(C 2,C 0) 1.4350 -0.000069 -0.0003 1.4348 3. B(C 3,C 2) 1.4692 -0.000187 0.0005 1.4697 4. B(O 4,C 3) 1.2340 -0.001230 -0.0002 1.2338 5. B(N 5,C 3) 1.3493 0.000875 -0.0003 1.3490 6. B(H 6,N 5) 1.0036 -0.000089 -0.0002 1.0034 7. B(H 7,N 5) 1.0057 -0.000238 -0.0001 1.0056 8. B(C 8,C 0) 1.3857 -0.000137 0.0002 1.3859 9. B(C 9,C 8) 1.3690 -0.000047 -0.0002 1.3688 10. B(C 10,C 2) 1.3642 -0.000564 -0.0000 1.3642 11. B(N 11,C 10) 1.3498 0.000197 0.0003 1.3501 12. B(N 11,C 9) 1.3969 0.000206 -0.0001 1.3967 13. B(C 12,N 11) 1.4452 -0.000241 0.0000 1.4452 14. B(H 13,C 10) 1.0816 -0.000146 0.0002 1.0818 15. B(H 14,C 8) 1.0838 -0.000076 -0.0000 1.0837 16. B(H 15,C 9) 1.0784 -0.000068 0.0000 1.0785 17. B(C 16,C 12) 1.5047 0.000071 -0.0001 1.5047 18. B(H 17,C 12) 1.0948 0.000158 0.0000 1.0948 19. B(H 18,C 12) 1.0914 0.000025 0.0001 1.0915 20. B(C 19,C 16) 1.3877 -0.000229 0.0001 1.3878 21. B(C 20,C 19) 1.3859 -0.000234 0.0000 1.3860 22. B(C 21,C 20) 1.3842 -0.000413 0.0001 1.3843 23. B(C 22,C 21) 1.3868 -0.000244 0.0000 1.3868 24. B(C 23,C 22) 1.3835 -0.000309 0.0000 1.3836 25. B(C 23,C 16) 1.3899 -0.000236 -0.0000 1.3898 26. B(H 24,C 23) 1.0845 -0.000050 0.0001 1.0846 27. B(H 25,C 19) 1.0847 -0.000015 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000073 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000064 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000054 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.77 -0.000019 0.01 119.78 32. A(C 2,C 0,C 8) 117.96 0.000018 -0.02 117.94 33. A(H 1,C 0,C 8) 122.27 0.000001 -0.03 122.24 34. A(C 0,C 2,C 10) 118.57 0.000001 0.04 118.62 35. A(C 0,C 2,C 3) 119.43 0.000202 -0.05 119.38 36. A(C 3,C 2,C 10) 121.96 -0.000201 0.01 121.97 37. A(C 2,C 3,O 4) 120.68 0.000421 -0.01 120.67 38. A(O 4,C 3,N 5) 120.84 -0.000363 0.02 120.86 39. A(C 2,C 3,N 5) 118.47 -0.000057 -0.01 118.46 40. A(C 3,N 5,H 7) 118.50 -0.000143 0.05 118.55 41. A(C 3,N 5,H 6) 123.25 -0.000019 -0.03 123.22 42. A(H 6,N 5,H 7) 118.25 0.000161 0.05 118.29 43. A(C 0,C 8,H 14) 120.34 -0.000084 -0.01 120.33 44. A(C 9,C 8,H 14) 117.90 0.000005 0.00 117.91 45. A(C 0,C 8,C 9) 121.76 0.000080 0.01 121.77 46. A(C 8,C 9,N 11) 119.25 -0.000111 0.03 119.28 47. A(N 11,C 9,H 15) 116.20 0.000002 -0.01 116.20 48. A(C 8,C 9,H 15) 124.54 0.000109 -0.03 124.52 49. A(C 2,C 10,N 11) 122.63 0.000186 -0.01 122.62 50. A(N 11,C 10,H 13) 114.49 -0.000141 0.02 114.51 51. A(C 2,C 10,H 13) 122.85 -0.000044 -0.01 122.84 52. A(C 10,N 11,C 12) 121.27 0.000024 0.03 121.29 53. A(C 9,N 11,C 12) 118.86 0.000149 -0.00 118.86 54. A(C 9,N 11,C 10) 119.82 -0.000174 -0.02 119.80 55. A(H 17,C 12,H 18) 107.07 -0.000044 -0.01 107.07 56. A(C 16,C 12,H 18) 110.10 0.000098 -0.02 110.08 57. A(N 11,C 12,H 18) 107.32 -0.000081 -0.00 107.32 58. A(C 16,C 12,H 17) 109.47 -0.000053 -0.02 109.45 59. A(N 11,C 12,H 17) 109.19 0.000124 0.02 109.21 60. A(N 11,C 12,C 16) 113.47 -0.000044 0.03 113.50 61. A(C 12,C 16,C 19) 120.17 0.000140 -0.00 120.17 62. A(C 19,C 16,C 23) 118.94 0.000044 -0.01 118.94 63. A(C 12,C 16,C 23) 120.88 -0.000184 0.01 120.89 64. A(C 20,C 19,H 25) 119.85 0.000026 -0.01 119.85 65. A(C 16,C 19,H 25) 119.53 0.000010 0.00 119.53 66. A(C 16,C 19,C 20) 120.62 -0.000036 0.01 120.63 67. A(C 21,C 20,H 26) 120.10 -0.000050 0.00 120.10 68. A(C 19,C 20,H 26) 119.81 0.000062 -0.00 119.81 69. A(C 19,C 20,C 21) 120.08 -0.000013 -0.00 120.08 70. A(C 22,C 21,H 27) 120.15 -0.000030 0.00 120.15 71. A(C 20,C 21,H 27) 120.20 -0.000026 -0.00 120.20 72. A(C 20,C 21,C 22) 119.65 0.000057 -0.00 119.64 73. A(C 23,C 22,H 28) 119.75 -0.000020 0.00 119.75 74. A(C 21,C 22,H 28) 120.10 0.000006 -0.00 120.10 75. A(C 21,C 22,C 23) 120.15 0.000014 0.00 120.15 76. A(C 22,C 23,H 24) 119.65 -0.000021 0.00 119.65 77. A(C 16,C 23,H 24) 119.80 0.000086 -0.01 119.79 78. A(C 16,C 23,C 22) 120.56 -0.000065 0.01 120.56 79. D(C 10,C 2,C 0,C 8) -0.94 -0.000001 0.04 -0.89 80. D(C 3,C 2,C 0,C 8) -178.68 -0.000050 0.12 -178.56 81. D(C 3,C 2,C 0,H 1) 1.30 -0.000075 0.03 1.33 82. D(C 10,C 2,C 0,H 1) 179.04 -0.000026 -0.05 178.99 83. D(N 5,C 3,C 2,C 10) 18.37 -0.000032 0.01 18.38 84. D(O 4,C 3,C 2,C 10) -162.54 0.000019 0.09 -162.46 85. D(N 5,C 3,C 2,C 0) -163.97 0.000024 -0.07 -164.04 86. D(O 4,C 3,C 2,C 0) 15.12 0.000075 0.01 15.12 87. D(H 7,N 5,C 3,O 4) 5.86 0.000090 -0.61 5.25 88. D(H 6,N 5,C 3,O 4) -174.48 -0.000079 0.45 -174.03 89. D(H 7,N 5,C 3,C 2) -175.05 0.000149 -0.54 -175.59 90. D(H 6,N 5,C 3,C 2) 4.61 -0.000020 0.52 5.13 91. D(C 9,C 8,C 0,C 2) 0.17 -0.000043 -0.02 0.15 92. D(C 9,C 8,C 0,H 1) -179.81 -0.000017 0.07 -179.74 93. D(H 14,C 8,C 0,H 1) 0.06 -0.000004 0.09 0.15 94. D(H 14,C 8,C 0,C 2) -179.96 -0.000029 -0.00 -179.96 95. D(H 15,C 9,C 8,H 14) 0.57 0.000020 0.10 0.68 96. D(N 11,C 9,C 8,H 14) -179.55 0.000025 -0.05 -179.60 97. D(N 11,C 9,C 8,C 0) 0.32 0.000038 -0.03 0.29 98. D(H 15,C 9,C 8,C 0) -179.56 0.000032 0.12 -179.43 99. D(H 13,C 10,C 2,C 3) 0.94 0.000094 -0.16 0.78 100. D(H 13,C 10,C 2,C 0) -176.74 0.000033 -0.08 -176.82 101. D(N 11,C 10,C 2,C 3) 178.94 0.000110 -0.11 178.83 102. D(N 11,C 10,C 2,C 0) 1.26 0.000050 -0.02 1.24 103. D(C 9,N 11,C 10,H 13) 177.38 -0.000038 0.02 177.40 104. D(C 9,N 11,C 10,C 2) -0.77 -0.000054 -0.03 -0.80 105. D(C 12,N 11,C 9,H 15) -2.61 0.000016 -0.20 -2.81 106. D(C 12,N 11,C 9,C 8) 177.51 0.000011 -0.06 177.44 107. D(C 10,N 11,C 9,H 15) 179.84 0.000014 -0.08 179.76 108. D(C 12,N 11,C 10,C 2) -178.26 -0.000060 0.09 -178.17 109. D(C 10,N 11,C 9,C 8) -0.04 0.000009 0.06 0.01 110. D(C 12,N 11,C 10,H 13) -0.11 -0.000043 0.14 0.03 111. D(H 18,C 12,N 11,C 10) 2.73 0.000011 -0.24 2.49 112. D(H 18,C 12,N 11,C 9) -174.78 0.000013 -0.12 -174.90 113. D(H 17,C 12,N 11,C 10) 118.47 -0.000021 -0.24 118.23 114. D(H 17,C 12,N 11,C 9) -59.04 -0.000019 -0.12 -59.17 115. D(C 16,C 12,N 11,C 10) -119.13 -0.000028 -0.23 -119.36 116. D(C 16,C 12,N 11,C 9) 63.36 -0.000026 -0.11 63.24 117. D(C 23,C 16,C 12,H 18) -73.69 -0.000024 0.39 -73.30 118. D(C 23,C 16,C 12,H 17) 168.86 0.000004 0.42 169.28 119. D(C 23,C 16,C 12,N 11) 46.61 -0.000087 0.39 47.00 120. D(C 19,C 16,C 12,H 18) 105.23 -0.000032 0.45 105.68 121. D(C 19,C 16,C 12,H 17) -12.22 -0.000004 0.47 -11.74 122. D(C 19,C 16,C 12,N 11) -134.47 -0.000095 0.44 -134.02 123. D(H 25,C 19,C 16,C 23) -179.26 -0.000018 0.04 -179.22 124. D(H 25,C 19,C 16,C 12) 1.79 -0.000007 -0.02 1.78 125. D(C 20,C 19,C 16,C 23) 0.57 -0.000006 0.04 0.61 126. D(C 20,C 19,C 16,C 12) -178.37 0.000004 -0.02 -178.39 127. D(H 26,C 20,C 19,H 25) 0.13 0.000010 -0.00 0.13 128. D(H 26,C 20,C 19,C 16) -179.70 -0.000002 0.00 -179.70 129. D(C 21,C 20,C 19,H 25) 179.27 0.000009 -0.02 179.26 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000003 -0.01 -0.57 131. D(H 27,C 21,C 20,H 26) -0.59 0.000018 -0.03 -0.63 132. D(H 27,C 21,C 20,C 19) -179.73 0.000018 -0.02 -179.75 133. D(C 22,C 21,C 20,H 26) 179.37 0.000005 -0.02 179.35 134. D(C 22,C 21,C 20,C 19) 0.24 0.000005 -0.01 0.23 135. D(H 28,C 22,C 21,H 27) 0.15 -0.000001 0.03 0.18 136. D(H 28,C 22,C 21,C 20) -179.81 0.000011 0.02 -179.80 137. D(C 23,C 22,C 21,H 27) -179.97 -0.000010 0.01 -179.96 138. D(C 23,C 22,C 21,C 20) 0.06 0.000003 -0.00 0.06 139. D(H 24,C 23,C 16,C 12) -1.58 -0.000030 0.00 -1.57 140. D(C 22,C 23,C 16,C 19) -0.27 0.000014 -0.05 -0.31 141. D(C 22,C 23,C 16,C 12) 178.67 0.000007 0.01 178.68 142. D(H 24,C 23,C 22,H 28) 0.07 0.000016 0.02 0.09 143. D(H 24,C 23,C 22,C 21) -179.81 0.000024 0.03 -179.77 144. D(C 16,C 23,C 22,H 28) 179.83 -0.000021 0.01 179.84 145. D(C 16,C 23,C 22,C 21) -0.05 -0.000012 0.03 -0.02 146. D(H 24,C 23,C 16,C 19) 179.49 -0.000023 -0.05 179.44 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 36 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.063984 0.255640 0.443718 H -0.180641 -0.794935 0.406388 C -0.718025 1.196892 -0.305250 C -1.863333 0.718262 -1.092124 O -2.328090 -0.409260 -0.905361 N -2.382127 1.533368 -2.033468 H -1.979433 2.420112 -2.274822 H -3.206597 1.234815 -2.525825 C 1.118361 0.743307 1.199394 C 1.416113 2.078597 1.243386 C -0.400232 2.521021 -0.223999 N 0.634841 2.977137 0.513196 C 0.922280 4.390154 0.610107 H -0.973554 3.293438 -0.718872 H 1.734817 0.066711 1.779620 H 2.229841 2.505036 1.808241 C 2.286242 4.761594 0.094689 H 0.828628 4.706077 1.654149 H 0.151717 4.917965 0.045343 C 3.101317 5.611925 0.828581 C 4.345807 5.986739 0.347267 C 4.792942 5.503846 -0.870614 C 3.987307 4.648135 -1.606794 C 2.742890 4.280469 -1.126641 H 2.121032 3.607865 -1.707311 H 2.759761 5.982994 1.788868 H 4.973792 6.647728 0.933788 H 5.767272 5.792388 -1.246914 H 4.331299 4.263121 -2.559560 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.120912 0.483089 0.838505 1 H 1.0000 0 1.008 -0.341362 -1.502209 0.767961 2 C 6.0000 0 12.011 -1.356870 2.261798 -0.576838 3 C 6.0000 0 12.011 -3.521190 1.357319 -2.063814 4 O 8.0000 0 15.999 -4.399452 -0.773389 -1.710884 5 N 7.0000 0 14.007 -4.501568 2.897645 -3.842698 6 H 1.0000 0 1.008 -3.740586 4.573348 -4.298791 7 H 1.0000 0 1.008 -6.059591 2.333462 -4.773117 8 C 6.0000 0 12.011 2.113395 1.404646 2.266526 9 C 6.0000 0 12.011 2.676066 3.927979 2.349660 10 C 6.0000 0 12.011 -0.756328 4.764039 -0.423297 11 N 7.0000 0 14.007 1.199676 5.625973 0.969800 12 C 6.0000 0 12.011 1.742857 8.296189 1.152935 13 H 1.0000 0 1.008 -1.839751 6.223696 -1.358470 14 H 1.0000 0 1.008 3.278329 0.126065 3.362995 15 H 1.0000 0 1.008 4.213788 4.733831 3.417080 16 C 6.0000 0 12.011 4.320372 8.998108 0.178936 17 H 1.0000 0 1.008 1.565881 8.893196 3.125889 18 H 1.0000 0 1.008 0.286704 9.293607 0.085686 19 C 6.0000 0 12.011 5.860640 10.605002 1.565790 20 C 6.0000 0 12.011 8.212386 11.313297 0.656240 21 C 6.0000 0 12.011 9.057347 10.400761 -1.645222 22 C 6.0000 0 12.011 7.534918 8.783701 -3.036401 23 C 6.0000 0 12.011 5.183311 8.088913 -2.129044 24 H 1.0000 0 1.008 4.008169 6.817877 -3.226351 25 H 1.0000 0 1.008 5.215192 11.306220 3.380470 26 H 1.0000 0 1.008 9.399104 12.562386 1.764603 27 H 1.0000 0 1.008 10.898565 10.946028 -2.356326 28 H 1.0000 0 1.008 8.184968 8.056132 -4.836868 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079324500241 0.00000000 0.00000000 C 1 2 0 1.434728371138 119.80061937 0.00000000 C 3 1 2 1.469689986337 119.37975319 1.33387163 O 4 3 1 1.233768865781 120.67245238 15.12313105 N 4 3 1 1.348952720131 118.45981860 195.96325390 H 6 4 3 1.003359098983 123.19763958 5.13318120 H 6 4 3 1.005633879298 118.52711829 184.40858586 C 1 2 3 1.385848323666 122.26345368 179.88129305 C 9 1 2 1.368792198843 121.75600563 180.26465475 C 3 1 2 1.364152144539 118.60260589 178.99646436 N 11 3 1 1.350138442248 122.61801340 1.23817151 C 12 11 3 1.445209670866 121.29173670 181.82600997 H 11 3 1 1.081770274706 122.84505868 183.18392340 H 9 1 2 1.083726337558 120.33298652 0.15124564 H 10 9 1 1.078453826803 124.52075961 180.56858331 C 13 12 11 1.504664709268 113.49584970 240.63981985 H 13 12 11 1.094806969855 109.21236787 118.22931803 H 13 12 11 1.091471709180 107.31915919 2.49205831 C 17 13 12 1.387806712578 120.16566312 225.97886731 C 20 17 13 1.385966906270 120.62486189 181.60990998 C 21 20 17 1.384322637486 120.08035955 359.42951339 C 22 21 20 1.386812906061 119.64470074 0.22906937 C 23 22 21 1.383581495882 120.14830106 0.06345612 H 24 23 22 1.084564669717 119.64976095 180.22737356 H 20 17 13 1.084667837660 119.52777321 1.77914031 H 21 20 17 1.084102394725 119.81096719 180.30340521 H 22 21 20 1.083595260151 120.20253932 180.24999114 H 23 22 21 1.083664652834 120.10200818 180.20136035 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039627715087 0.00000000 0.00000000 C 1 2 0 2.711243698018 119.80061937 0.00000000 C 3 1 2 2.777311575943 119.37975319 1.33387163 O 4 3 1 2.331485268885 120.67245238 15.12313105 N 4 3 1 2.549151208656 118.45981860 195.96325390 H 6 4 3 1.896073911056 123.19763958 5.13318120 H 6 4 3 1.900372622865 118.52711829 184.40858586 C 1 2 3 2.618873794883 122.26345368 179.88129305 C 9 1 2 2.586642390061 121.75600563 180.26465475 C 3 1 2 2.577873958179 118.60260589 178.99646436 N 11 3 1 2.551391898728 122.61801340 1.23817151 C 12 11 3 2.731050484030 121.29173670 181.82600997 H 11 3 1 2.044249559011 122.84505868 183.18392340 H 9 1 2 2.047945982103 120.33298652 0.15124564 H 10 9 1 2.037982380737 124.52075961 180.56858331 C 13 12 11 2.843404223893 113.49584970 240.63981985 H 13 12 11 2.068885342535 109.21236787 118.22931803 H 13 12 11 2.062582613274 107.31915919 2.49205831 C 17 13 12 2.622574613589 120.16566312 225.97886731 C 20 17 13 2.619097883529 120.62486189 181.60990998 C 21 20 17 2.615990665836 120.08035955 359.42951339 C 22 21 20 2.620696591443 119.64470074 0.22906937 C 23 22 21 2.614590111179 120.14830106 0.06345612 H 24 23 22 2.049530200291 119.64976095 180.22737356 H 20 17 13 2.049725159449 119.52777321 1.77914031 H 21 20 17 2.048656627159 119.81096719 180.30340521 H 22 21 20 2.047698281701 120.20253932 180.24999114 H 23 22 21 2.047829414868 120.10200818 180.20136035 ************************************************************ * 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 ... 7.782e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33444 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33444 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.54 (52.87%) Average number of basis functions per batch ... 304.51 (53.05%) Average number of large shells per batch ... 85.94 (71.30%) Average number of large basis fcns per batch ... 221.97 (72.90%) Maximum spatial batch extension ... 16.84, 14.40, 18.26 au Average spatial batch extension ... 0.40, 0.35, 0.45 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12215 ( 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 ... 12215 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.67 (55.12%) Average number of basis functions per batch ... 317.67 (55.34%) Average number of large shells per batch ... 90.81 (72.27%) Average number of large basis fcns per batch ... 235.26 (74.06%) Maximum spatial batch extension ... 16.10, 13.27, 22.48 au Average spatial batch extension ... 0.55, 0.44, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15428 ( 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 ... 15428 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.48 (54.60%) Average number of basis functions per batch ... 315.52 (54.97%) Average number of large shells per batch ... 89.97 (72.27%) Average number of large basis fcns per batch ... 232.58 (73.71%) Maximum spatial batch extension ... 13.77, 14.49, 19.51 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29147 ( 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 ... 29147 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.47 (52.84%) Average number of basis functions per batch ... 305.10 (53.15%) Average number of large shells per batch ... 86.37 (71.69%) Average number of large basis fcns per batch ... 223.23 (73.17%) Maximum spatial batch extension ... 16.13, 13.97, 16.99 au Average spatial batch extension ... 0.42, 0.36, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.607 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 941 GEPOL Volume ... 1749.4142 GEPOL Surface-area ... 908.4400 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7304732459 0.000000000000 0.00030695 0.00000416 0.0007381 0.001170645 1 -686.7304912984 -0.000018052446 0.00055945 0.00000745 0.0006640 0.001057159 2 -686.7305207052 -0.000029406792 0.00088038 0.00001188 0.0005318 0.000847327 *** 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 -686.73055451 -0.0000338086 0.000320 0.000320 0.001326 0.000018 *** Restarting incremental Fock matrix formation *** 4 -686.73057361 -0.0000191009 0.000029 0.000484 0.000136 0.000001 5 -686.73057363 -0.0000000138 0.000018 0.000100 0.000090 0.000000 6 -686.73057368 -0.0000000564 0.000006 0.000161 0.000084 0.000000 7 -686.73057367 0.0000000169 0.000004 0.000111 0.000038 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127539 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127539 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.59 (49.38%) Average number of basis functions per batch ... 283.10 (49.32%) Average number of large shells per batch ... 78.81 (70.00%) Average number of large basis fcns per batch ... 201.17 (71.06%) Maximum spatial batch extension ... 14.82, 14.68, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000561242 Integrated number of electrons ... 113.000198907 Previous integrated no of electrons ... 112.992362634 Old exchange energy = -10.865585009 Eh New exchange energy = -10.865506701 Eh Exchange energy change after final integration = 0.000078308 Eh Total energy after final integration = -686.731056587 Eh Final COS-X integration done in = 14.000 sec Total Energy : -686.73105659 Eh -18686.90207 eV Last Energy change ... 1.5192e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758980 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008980 Total SCF time: 0 days 0 hours 1 min 29 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731056586729 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000063517 0.000121410 -0.000179172 2 H : -0.000104570 0.000070478 0.000043563 3 C : -0.000015711 0.000538395 0.000196674 4 C : 0.000109317 -0.001619853 0.000969599 5 O : 0.000168519 0.001496883 -0.000353405 6 N : -0.000554446 0.000729015 -0.000984364 7 H : -0.000136930 -0.000128093 0.000328944 8 H : 0.000061406 0.000165679 0.000392766 9 C : -0.000135859 0.000175679 -0.000055921 10 C : 0.000057482 -0.000318463 0.000157856 11 C : -0.000414242 -0.000741869 -0.000025362 12 N : 0.000178553 0.000763152 -0.000007757 13 C : 0.000101351 -0.000478315 -0.000097913 14 H : -0.000022608 0.000104449 0.000156912 15 H : -0.000145370 0.000008564 -0.000087205 16 H : -0.000005858 -0.000008223 -0.000088950 17 C : 0.000347704 0.000219192 0.000045487 18 H : 0.000052558 0.000168007 0.000190321 19 H : -0.000075330 0.000077678 0.000121899 20 C : 0.000162115 -0.000106556 -0.000147980 21 C : -0.000029277 -0.000113090 -0.000093227 22 C : -0.000196685 -0.000052665 0.000155787 23 C : -0.000104514 0.000118427 0.000165117 24 C : -0.000022188 0.000127271 0.000092661 25 H : 0.000036329 0.000015350 0.000041699 26 H : 0.000080845 -0.000023891 0.000057551 27 H : 0.000070903 -0.000091236 -0.000042715 28 H : -0.000041272 -0.000050759 0.000020200 29 H : -0.000076621 0.000039128 0.000039337 Difference to translation invariance: : -0.0005908821 0.0012057417 0.0010124024 Norm of the cartesian gradient ... 0.0032980402 RMS gradient ... 0.0003535870 MAX gradient ... 0.0016198529 ------- TIMINGS ------- Total SCF gradient time ... 26.017 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 0.9%) RI-J Coulomb gradient .... 2.136 sec ( 8.2%) COSX gradient .... 14.379 sec ( 55.3%) XC gradient .... 6.052 sec ( 23.3%) CPCM gradient .... 2.064 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.034 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731056587 Eh Current gradient norm .... 0.003298040 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 .... 0.999219259 Lowest eigenvalues of augmented Hessian: -0.000005267 0.001560589 0.005447957 0.006031738 0.010230463 Length of the computed step .... 0.039538760 The final length of the internal step .... 0.039538760 Converting the step to cartesian space: Initial RMS(Int)= 0.0032722511 Transforming coordinates: Iter 0: RMS(Cart)= 0.0098605472 RMS(Int)= 0.0032720649 Iter 1: RMS(Cart)= 0.0000386983 RMS(Int)= 0.0000196467 Iter 2: RMS(Cart)= 0.0000002555 RMS(Int)= 0.0000000822 Iter 3: RMS(Cart)= 0.0000000022 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000102406 0.0000050000 NO RMS gradient 0.0001698104 0.0001000000 NO MAX gradient 0.0014151018 0.0003000000 NO RMS step 0.0032722511 0.0020000000 NO MAX step 0.0143618835 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.82 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(H 1,C 0) 1.0793 -0.000011 -0.0000 1.0793 2. B(C 2,C 0) 1.4347 -0.000194 -0.0001 1.4346 3. B(C 3,C 2) 1.4697 -0.000067 0.0002 1.4699 4. B(O 4,C 3) 1.2338 -0.001415 -0.0001 1.2336 5. B(N 5,C 3) 1.3490 0.000678 -0.0001 1.3488 6. B(H 6,N 5) 1.0034 -0.000324 -0.0001 1.0032 7. B(H 7,N 5) 1.0056 -0.000283 -0.0000 1.0056 8. B(C 8,C 0) 1.3858 -0.000145 0.0000 1.3859 9. B(C 9,C 8) 1.3688 -0.000139 -0.0000 1.3687 10. B(C 10,C 2) 1.3642 -0.000490 0.0001 1.3642 11. B(N 11,C 10) 1.3501 0.000331 0.0001 1.3502 12. B(N 11,C 9) 1.3968 0.000120 -0.0001 1.3966 13. B(C 12,N 11) 1.4452 -0.000210 0.0001 1.4453 14. B(H 13,C 10) 1.0818 -0.000029 0.0001 1.0819 15. B(H 14,C 8) 1.0837 -0.000098 -0.0000 1.0837 16. B(H 15,C 9) 1.0785 -0.000055 -0.0000 1.0785 17. B(C 16,C 12) 1.5047 0.000062 -0.0002 1.5045 18. B(H 17,C 12) 1.0948 0.000153 -0.0000 1.0948 19. B(H 18,C 12) 1.0915 0.000064 0.0001 1.0915 20. B(C 19,C 16) 1.3878 -0.000176 0.0001 1.3879 21. B(C 20,C 19) 1.3860 -0.000226 0.0000 1.3860 22. B(C 21,C 20) 1.3843 -0.000319 0.0001 1.3844 23. B(C 22,C 21) 1.3868 -0.000223 0.0000 1.3868 24. B(C 23,C 22) 1.3836 -0.000264 -0.0000 1.3835 25. B(C 23,C 16) 1.3898 -0.000230 0.0000 1.3899 26. B(H 24,C 23) 1.0846 -0.000031 0.0001 1.0846 27. B(H 25,C 19) 1.0847 -0.000001 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000060 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000062 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000056 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.80 0.000019 -0.00 119.80 32. A(C 2,C 0,C 8) 117.94 0.000001 -0.01 117.92 33. A(H 1,C 0,C 8) 122.26 -0.000020 -0.02 122.25 34. A(C 0,C 2,C 10) 118.60 0.000033 0.01 118.61 35. A(C 0,C 2,C 3) 119.38 0.000027 -0.04 119.34 36. A(C 3,C 2,C 10) 121.97 -0.000059 0.04 122.01 37. A(C 2,C 3,O 4) 120.67 0.000360 -0.02 120.65 38. A(O 4,C 3,N 5) 120.86 -0.000378 -0.00 120.86 39. A(C 2,C 3,N 5) 118.46 0.000019 0.03 118.49 40. A(C 3,N 5,H 7) 118.53 -0.000109 -0.02 118.50 41. A(C 3,N 5,H 6) 123.20 -0.000096 0.01 123.21 42. A(H 6,N 5,H 7) 118.27 0.000207 0.00 118.27 43. A(C 0,C 8,H 14) 120.33 -0.000114 -0.01 120.32 44. A(C 9,C 8,H 14) 117.91 0.000009 -0.00 117.91 45. A(C 0,C 8,C 9) 121.76 0.000106 0.02 121.77 46. A(C 8,C 9,N 11) 119.28 -0.000051 0.01 119.29 47. A(N 11,C 9,H 15) 116.20 -0.000019 0.01 116.21 48. A(C 8,C 9,H 15) 124.52 0.000070 -0.02 124.50 49. A(C 2,C 10,N 11) 122.62 0.000142 0.01 122.62 50. A(N 11,C 10,H 13) 114.51 -0.000107 0.01 114.52 51. A(C 2,C 10,H 13) 122.85 -0.000035 -0.02 122.83 52. A(C 10,N 11,C 12) 121.29 0.000137 -0.00 121.29 53. A(C 9,N 11,C 12) 118.86 0.000094 0.01 118.87 54. A(C 9,N 11,C 10) 119.80 -0.000232 -0.01 119.79 55. A(H 17,C 12,H 18) 107.07 -0.000032 -0.00 107.07 56. A(C 16,C 12,H 18) 110.08 0.000051 -0.03 110.05 57. A(N 11,C 12,H 18) 107.32 -0.000106 -0.01 107.31 58. A(C 16,C 12,H 17) 109.45 -0.000120 0.01 109.46 59. A(N 11,C 12,H 17) 109.21 0.000101 0.02 109.23 60. A(N 11,C 12,C 16) 113.50 0.000101 0.02 113.51 61. A(C 12,C 16,C 19) 120.17 0.000073 0.01 120.18 62. A(C 19,C 16,C 23) 118.94 0.000031 -0.01 118.92 63. A(C 12,C 16,C 23) 120.89 -0.000104 0.00 120.89 64. A(C 20,C 19,H 25) 119.85 0.000001 -0.02 119.83 65. A(C 16,C 19,H 25) 119.53 0.000008 0.01 119.54 66. A(C 16,C 19,C 20) 120.62 -0.000009 0.01 120.63 67. A(C 21,C 20,H 26) 120.10 -0.000031 0.01 120.11 68. A(C 19,C 20,H 26) 119.81 0.000064 -0.01 119.81 69. A(C 19,C 20,C 21) 120.08 -0.000034 -0.00 120.08 70. A(C 22,C 21,H 27) 120.15 -0.000018 0.00 120.15 71. A(C 20,C 21,H 27) 120.20 -0.000028 0.00 120.20 72. A(C 20,C 21,C 22) 119.64 0.000047 -0.00 119.64 73. A(C 23,C 22,H 28) 119.75 -0.000023 0.00 119.75 74. A(C 21,C 22,H 28) 120.10 -0.000001 -0.00 120.10 75. A(C 21,C 22,C 23) 120.15 0.000024 -0.00 120.15 76. A(C 22,C 23,H 24) 119.65 -0.000020 0.01 119.66 77. A(C 16,C 23,H 24) 119.79 0.000079 -0.02 119.77 78. A(C 16,C 23,C 22) 120.56 -0.000059 0.01 120.57 79. D(C 10,C 2,C 0,C 8) -0.89 0.000016 -0.01 -0.90 80. D(C 3,C 2,C 0,C 8) -178.55 -0.000011 0.05 -178.50 81. D(C 3,C 2,C 0,H 1) 1.33 -0.000057 0.02 1.35 82. D(C 10,C 2,C 0,H 1) 179.00 -0.000031 -0.04 178.95 83. D(N 5,C 3,C 2,C 10) 18.38 -0.000014 -0.25 18.13 84. D(O 4,C 3,C 2,C 10) -162.46 0.000038 -0.16 -162.61 85. D(N 5,C 3,C 2,C 0) -164.04 0.000016 -0.32 -164.36 86. D(O 4,C 3,C 2,C 0) 15.12 0.000068 -0.22 14.90 87. D(H 7,N 5,C 3,O 4) 5.25 0.000053 -0.82 4.43 88. D(H 6,N 5,C 3,O 4) -174.03 -0.000085 0.70 -173.33 89. D(H 7,N 5,C 3,C 2) -175.59 0.000112 -0.73 -176.32 90. D(H 6,N 5,C 3,C 2) 5.13 -0.000026 0.79 5.93 91. D(C 9,C 8,C 0,C 2) 0.15 -0.000046 0.04 0.18 92. D(C 9,C 8,C 0,H 1) -179.74 0.000001 0.06 -179.68 93. D(H 14,C 8,C 0,H 1) 0.15 0.000018 0.07 0.22 94. D(H 14,C 8,C 0,C 2) -179.97 -0.000030 0.05 -179.92 95. D(H 15,C 9,C 8,H 14) 0.68 0.000033 0.09 0.77 96. D(N 11,C 9,C 8,H 14) -179.60 0.000017 -0.05 -179.64 97. D(N 11,C 9,C 8,C 0) 0.29 0.000033 -0.03 0.26 98. D(H 15,C 9,C 8,C 0) -179.43 0.000049 0.10 -179.33 99. D(H 13,C 10,C 2,C 3) 0.78 0.000039 -0.08 0.70 100. D(H 13,C 10,C 2,C 0) -176.82 0.000010 -0.02 -176.83 101. D(N 11,C 10,C 2,C 3) 178.84 0.000057 -0.08 178.76 102. D(N 11,C 10,C 2,C 0) 1.24 0.000028 -0.01 1.23 103. D(C 9,N 11,C 10,H 13) 177.40 -0.000023 0.01 177.41 104. D(C 9,N 11,C 10,C 2) -0.80 -0.000041 0.01 -0.80 105. D(C 12,N 11,C 9,H 15) -2.81 -0.000009 -0.22 -3.03 106. D(C 12,N 11,C 9,C 8) 177.45 0.000005 -0.10 177.35 107. D(C 10,N 11,C 9,H 15) 179.76 -0.000005 -0.11 179.65 108. D(C 12,N 11,C 10,C 2) -178.17 -0.000035 0.12 -178.05 109. D(C 10,N 11,C 9,C 8) 0.01 0.000010 0.02 0.03 110. D(C 12,N 11,C 10,H 13) 0.03 -0.000017 0.13 0.16 111. D(H 18,C 12,N 11,C 10) 2.49 0.000006 -0.28 2.21 112. D(H 18,C 12,N 11,C 9) -174.90 0.000020 -0.17 -175.07 113. D(H 17,C 12,N 11,C 10) 118.23 -0.000036 -0.28 117.95 114. D(H 17,C 12,N 11,C 9) -59.17 -0.000022 -0.16 -59.33 115. D(C 16,C 12,N 11,C 10) -119.36 -0.000047 -0.24 -119.60 116. D(C 16,C 12,N 11,C 9) 63.24 -0.000033 -0.13 63.12 117. D(C 23,C 16,C 12,H 18) -73.30 -0.000050 0.60 -72.70 118. D(C 23,C 16,C 12,H 17) 169.28 0.000031 0.61 169.89 119. D(C 23,C 16,C 12,N 11) 47.00 -0.000081 0.57 47.57 120. D(C 19,C 16,C 12,H 18) 105.68 -0.000043 0.60 106.27 121. D(C 19,C 16,C 12,H 17) -11.74 0.000038 0.61 -11.13 122. D(C 19,C 16,C 12,N 11) -134.02 -0.000074 0.56 -133.46 123. D(H 25,C 19,C 16,C 23) -179.22 -0.000000 0.02 -179.20 124. D(H 25,C 19,C 16,C 12) 1.78 -0.000006 0.01 1.79 125. D(C 20,C 19,C 16,C 23) 0.61 0.000009 0.01 0.62 126. D(C 20,C 19,C 16,C 12) -178.39 0.000004 0.00 -178.39 127. D(H 26,C 20,C 19,H 25) 0.13 0.000007 0.01 0.14 128. D(H 26,C 20,C 19,C 16) -179.70 -0.000003 0.01 -179.68 129. D(C 21,C 20,C 19,H 25) 179.26 -0.000001 0.02 179.28 130. D(C 21,C 20,C 19,C 16) -0.57 -0.000011 0.03 -0.54 131. D(H 27,C 21,C 20,H 26) -0.63 0.000008 -0.03 -0.66 132. D(H 27,C 21,C 20,C 19) -179.75 0.000015 -0.04 -179.79 133. D(C 22,C 21,C 20,H 26) 179.35 0.000002 -0.04 179.32 134. D(C 22,C 21,C 20,C 19) 0.23 0.000009 -0.05 0.18 135. D(H 28,C 22,C 21,H 27) 0.18 0.000007 0.03 0.21 136. D(H 28,C 22,C 21,C 20) -179.80 0.000013 0.03 -179.76 137. D(C 23,C 22,C 21,H 27) -179.96 -0.000011 0.03 -179.93 138. D(C 23,C 22,C 21,C 20) 0.06 -0.000005 0.04 0.10 139. D(H 24,C 23,C 16,C 12) -1.57 -0.000033 -0.04 -1.61 140. D(C 22,C 23,C 16,C 19) -0.31 -0.000005 -0.02 -0.34 141. D(C 22,C 23,C 16,C 12) 178.68 0.000002 -0.02 178.65 142. D(H 24,C 23,C 22,H 28) 0.09 0.000020 0.02 0.11 143. D(H 24,C 23,C 22,C 21) -179.77 0.000038 0.02 -179.76 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000015 0.00 179.84 145. D(C 16,C 23,C 22,C 21) -0.02 0.000003 -0.00 -0.02 146. D(H 24,C 23,C 16,C 19) 179.44 -0.000041 -0.04 179.40 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 37 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.062315 0.256719 0.447043 H -0.183305 -0.793699 0.413327 C -0.719309 1.196420 -0.304067 C -1.866130 0.715545 -1.087792 O -2.328470 -0.412435 -0.898717 N -2.390073 1.529508 -2.027095 H -1.984074 2.412037 -2.277614 H -3.208922 1.223679 -2.524338 C 1.117496 0.745865 1.200631 C 1.415944 2.081055 1.241201 C -0.400578 2.520608 -0.226610 N 0.635130 2.978196 0.509004 C 0.921888 4.391609 0.603898 H -0.973747 3.291893 -0.723706 H 1.734175 0.070325 1.781804 H 2.231375 2.507923 1.803264 C 2.287113 4.762724 0.092067 H 0.824384 4.710177 1.646755 H 0.153176 4.917784 0.035001 C 3.104361 5.605587 0.832238 C 4.350158 5.980277 0.354214 C 4.796337 5.505130 -0.867114 C 3.988798 4.656526 -1.609433 C 2.743265 4.288852 -1.132295 H 2.119873 3.621556 -1.717534 H 2.763662 5.970901 1.795050 H 4.979714 6.635155 0.945885 H 5.771401 5.794063 -1.241229 H 4.332256 4.277157 -2.564657 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.117758 0.485130 0.844789 1 H 1.0000 0 1.008 -0.346396 -1.499873 0.781074 2 C 6.0000 0 12.011 -1.359297 2.260907 -0.574604 3 C 6.0000 0 12.011 -3.526475 1.352184 -2.055630 4 O 8.0000 0 15.999 -4.400170 -0.779388 -1.698330 5 N 7.0000 0 14.007 -4.516584 2.890350 -3.830655 6 H 1.0000 0 1.008 -3.749357 4.558090 -4.304066 7 H 1.0000 0 1.008 -6.063983 2.312419 -4.770307 8 C 6.0000 0 12.011 2.111761 1.409480 2.268865 9 C 6.0000 0 12.011 2.675746 3.932624 2.345530 10 C 6.0000 0 12.011 -0.756984 4.763259 -0.428231 11 N 7.0000 0 14.007 1.200223 5.627975 0.961879 12 C 6.0000 0 12.011 1.742115 8.298938 1.141202 13 H 1.0000 0 1.008 -1.840116 6.220777 -1.367606 14 H 1.0000 0 1.008 3.277116 0.132895 3.367121 15 H 1.0000 0 1.008 4.216687 4.739288 3.407676 16 C 6.0000 0 12.011 4.322018 9.000244 0.173982 17 H 1.0000 0 1.008 1.557860 8.900944 3.111916 18 H 1.0000 0 1.008 0.289462 9.293266 0.066143 19 C 6.0000 0 12.011 5.866392 10.593024 1.572701 20 C 6.0000 0 12.011 8.220606 11.301086 0.669367 21 C 6.0000 0 12.011 9.063764 10.403189 -1.638609 22 C 6.0000 0 12.011 7.537735 8.799560 -3.041388 23 C 6.0000 0 12.011 5.184020 8.104756 -2.139727 24 H 1.0000 0 1.008 4.005979 6.843749 -3.245669 25 H 1.0000 0 1.008 5.222563 11.283368 3.392153 26 H 1.0000 0 1.008 9.410295 12.538626 1.787464 27 H 1.0000 0 1.008 10.906367 10.949192 -2.345583 28 H 1.0000 0 1.008 8.186778 8.082656 -4.846500 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079279349084 0.00000000 0.00000000 C 1 2 0 1.434621604374 119.81189521 0.00000000 C 3 1 2 1.469920391967 119.33639630 1.35661538 O 4 3 1 1.233630723989 120.65106897 14.89994949 N 4 3 1 1.348829619795 118.48554753 195.64320857 H 6 4 3 1.003221379975 123.19947585 5.92738833 H 6 4 3 1.005630774578 118.49655318 183.68263606 C 1 2 3 1.385844700783 122.26148431 179.85233683 C 9 1 2 1.368740441410 121.76550735 180.32717923 C 3 1 2 1.364207514181 118.60587685 178.95655528 N 11 3 1 1.350262571093 122.62166694 1.23073883 C 12 11 3 1.445326665305 121.28917953 181.94822080 H 11 3 1 1.081899819374 122.82817595 183.16934839 H 9 1 2 1.083701545812 120.32277878 0.22530836 H 10 9 1 1.078452345538 124.50153250 180.66916101 C 13 12 11 1.504506180739 113.51081656 240.39626925 H 13 12 11 1.094779814962 109.23443842 117.94884314 H 13 12 11 1.091522686049 107.30549148 2.20933591 C 17 13 12 1.387863217878 120.17949343 226.54482915 C 20 17 13 1.385968508013 120.63318137 181.61820859 C 21 20 17 1.384371137063 120.07910041 359.45621664 C 22 21 20 1.386825881889 119.64148548 0.18008904 C 23 22 21 1.383545005760 120.14733942 0.09895947 H 24 23 22 1.084623365412 119.65892254 180.24608826 H 20 17 13 1.084683625291 119.53624979 1.79538772 H 21 20 17 1.084103768536 119.80535096 180.31824046 H 22 21 20 1.083601618657 120.20447718 180.20951614 H 23 22 21 1.083668578785 120.09816786 180.23593568 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039542391765 0.00000000 0.00000000 C 1 2 0 2.711041938074 119.81189521 0.00000000 C 3 1 2 2.777746979484 119.33639630 1.35661538 O 4 3 1 2.331224218730 120.65106897 14.89994949 N 4 3 1 2.548918582734 118.48554753 195.64320857 H 6 4 3 1.895813659847 123.19947585 5.92738833 H 6 4 3 1.900366755795 118.49655318 183.68263606 C 1 2 3 2.618866948626 122.26148431 179.85233683 C 9 1 2 2.586544582688 121.76550735 180.32717923 C 3 1 2 2.577978591639 118.60587685 178.95655528 N 11 3 1 2.551626468251 122.62166694 1.23073883 C 12 11 3 2.731271571479 121.28917953 181.94822080 H 11 3 1 2.044494362956 122.82817595 183.16934839 H 9 1 2 2.047899132493 120.32277878 0.22530836 H 10 9 1 2.037979581551 124.50153250 180.66916101 C 13 12 11 2.843104648388 113.51081656 240.39626925 H 13 12 11 2.068834027224 109.23443842 117.94884314 H 13 12 11 2.062678945595 107.30549148 2.20933591 C 17 13 12 2.622681393131 120.17949343 226.54482915 C 20 17 13 2.619100910384 120.63318137 181.61820859 C 21 20 17 2.616082316755 120.07910041 359.45621664 C 22 21 20 2.620721112203 119.64148548 0.18008904 C 23 22 21 2.614521154841 120.14733942 0.09895947 H 24 23 22 2.049641119080 119.65892254 180.24608826 H 20 17 13 2.049754993748 119.53624979 1.79538772 H 21 20 17 2.048659223286 119.80535096 180.31824046 H 22 21 20 2.047710297535 120.20447718 180.20951614 H 23 22 21 2.047836833839 120.09816786 180.23593568 ************************************************************ * 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 ... 7.781e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33446 ( 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 ... 33446 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.24 (52.73%) Average number of basis functions per batch ... 303.68 (52.91%) Average number of large shells per batch ... 85.63 (71.22%) Average number of large basis fcns per batch ... 220.90 (72.74%) Maximum spatial batch extension ... 16.84, 14.41, 18.25 au Average spatial batch extension ... 0.41, 0.35, 0.47 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12211 ( 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 ... 12211 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.52 (55.05%) Average number of basis functions per batch ... 317.00 (55.23%) Average number of large shells per batch ... 90.93 (72.44%) Average number of large basis fcns per batch ... 235.52 (74.30%) Maximum spatial batch extension ... 16.10, 13.26, 22.48 au Average spatial batch extension ... 0.58, 0.45, 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.15 (54.45%) Average number of basis functions per batch ... 314.39 (54.77%) Average number of large shells per batch ... 89.58 (72.15%) Average number of large basis fcns per batch ... 231.27 (73.56%) Maximum spatial batch extension ... 13.77, 14.50, 19.52 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29145 ( 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 ... 29145 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.58 (52.89%) Average number of basis functions per batch ... 305.45 (53.21%) Average number of large shells per batch ... 86.33 (71.60%) Average number of large basis fcns per batch ... 223.20 (73.07%) Maximum spatial batch extension ... 16.13, 14.16, 16.98 au Average spatial batch extension ... 0.42, 0.36, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.606 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 981 GEPOL Volume ... 1747.1056 GEPOL Surface-area ... 909.1216 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7304846329 0.000000000000 0.00035232 0.00000473 0.0009119 0.001426375 1 -686.7305120642 -0.000027431265 0.00062293 0.00000870 0.0008202 0.001288112 2 -686.7305566486 -0.000044584372 0.00101571 0.00001364 0.0006569 0.001032749 3 -686.7306080261 -0.000051377499 0.00147388 0.00002041 0.0003951 0.000619376 *** 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 -686.73063706 -0.0000290290 0.000008 0.000008 0.000020 0.000000 *** Restarting incremental Fock matrix formation *** 5 -686.73063706 -0.0000000068 0.000004 0.000075 0.000017 0.000000 6 -686.73063710 -0.0000000341 0.000006 0.000015 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127531 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 127531 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.38 (49.29%) Average number of basis functions per batch ... 282.23 (49.17%) Average number of large shells per batch ... 78.60 (69.94%) Average number of large basis fcns per batch ... 200.53 (71.05%) Maximum spatial batch extension ... 14.82, 14.69, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000561932 Integrated number of electrons ... 113.000214544 Previous integrated no of electrons ... 112.992330195 Old exchange energy = -10.865593124 Eh New exchange energy = -10.865513056 Eh Exchange energy change after final integration = 0.000080068 Eh Total energy after final integration = -686.731118962 Eh Final COS-X integration done in = 13.589 sec Total Energy : -686.73111896 Eh -18686.90377 eV Last Energy change ... -2.4991e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758979 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008979 Total SCF time: 0 days 0 hours 1 min 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731118962390 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000004994 0.000125098 -0.000226127 2 H : -0.000097921 0.000086542 0.000062413 3 C : 0.000138547 0.000523075 0.000195946 4 C : -0.000118163 -0.001719229 0.000906579 5 O : 0.000264358 0.001673755 -0.000366942 6 N : -0.000492467 0.000770874 -0.000929373 7 H : -0.000185696 -0.000246377 0.000333734 8 H : 0.000082920 0.000131768 0.000378206 9 C : -0.000136115 0.000201598 -0.000040632 10 C : -0.000082461 -0.000253105 0.000125000 11 C : -0.000339888 -0.000778714 0.000006395 12 N : 0.000255389 0.000763024 0.000062881 13 C : 0.000205373 -0.000561514 0.000021979 14 H : -0.000081677 0.000140459 0.000112790 15 H : -0.000156987 0.000010276 -0.000116201 16 H : 0.000045487 -0.000073712 -0.000105848 17 C : 0.000212022 0.000187386 0.000007911 18 H : 0.000017156 0.000242537 0.000144741 19 H : -0.000080355 0.000105403 0.000092032 20 C : 0.000184606 -0.000110431 -0.000177410 21 C : -0.000032542 -0.000091862 -0.000016934 22 C : -0.000191087 -0.000089102 0.000087372 23 C : -0.000119748 0.000123470 0.000183900 24 C : 0.000051549 0.000190447 0.000079387 25 H : 0.000023275 -0.000010386 0.000055930 26 H : 0.000105492 -0.000010660 0.000078170 27 H : 0.000068205 -0.000097151 -0.000026846 28 H : -0.000044529 -0.000035894 0.000014672 29 H : -0.000066388 0.000037806 0.000043039 Difference to translation invariance: : -0.0005766398 0.0012353835 0.0009867631 Norm of the cartesian gradient ... 0.0034274197 RMS gradient ... 0.0003674580 MAX gradient ... 0.0017192290 ------- TIMINGS ------- Total SCF gradient time ... 25.585 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.243 sec ( 1.0%) RI-J Coulomb gradient .... 2.123 sec ( 8.3%) COSX gradient .... 13.985 sec ( 54.7%) XC gradient .... 5.967 sec ( 23.3%) CPCM gradient .... 2.123 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.033 sec ( 0.1%) Potential .... 2.089 sec ( 8.2%) ------------------------------------------------------------------------------ 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731118962 Eh Current gradient norm .... 0.003427420 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 .... 0.999403032 Lowest eigenvalues of augmented Hessian: -0.000004318 0.001403419 0.004900783 0.005689692 0.011126531 Length of the computed step .... 0.034568850 The final length of the internal step .... 0.034568850 Converting the step to cartesian space: Initial RMS(Int)= 0.0028609384 Transforming coordinates: Iter 0: RMS(Cart)= 0.0069391951 RMS(Int)= 0.0028608359 Iter 1: RMS(Cart)= 0.0000244033 RMS(Int)= 0.0000150936 Iter 2: RMS(Cart)= 0.0000002951 RMS(Int)= 0.0000001906 Iter 3: RMS(Cart)= 0.0000000046 RMS(Int)= 0.0000000030 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000623757 0.0000050000 NO RMS gradient 0.0001830975 0.0001000000 NO MAX gradient 0.0016135659 0.0003000000 NO RMS step 0.0028609384 0.0020000000 NO MAX step 0.0131244192 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.75 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0793 -0.000027 -0.0000 1.0792 2. B(C 2,C 0) 1.4346 -0.000290 0.0002 1.4348 3. B(C 3,C 2) 1.4699 0.000034 -0.0001 1.4699 4. B(O 4,C 3) 1.2336 -0.001614 0.0000 1.2337 5. B(N 5,C 3) 1.3488 0.000558 0.0000 1.3489 6. B(H 6,N 5) 1.0032 -0.000453 -0.0001 1.0031 7. B(H 7,N 5) 1.0056 -0.000284 0.0000 1.0056 8. B(C 8,C 0) 1.3858 -0.000195 -0.0001 1.3857 9. B(C 9,C 8) 1.3687 -0.000173 0.0001 1.3689 10. B(C 10,C 2) 1.3642 -0.000433 0.0001 1.3643 11. B(N 11,C 10) 1.3503 0.000418 -0.0002 1.3501 12. B(N 11,C 9) 1.3967 0.000058 -0.0001 1.3965 13. B(C 12,N 11) 1.4453 -0.000180 0.0001 1.4455 14. B(H 13,C 10) 1.0819 0.000046 0.0001 1.0820 15. B(H 14,C 8) 1.0837 -0.000119 0.0000 1.0837 16. B(H 15,C 9) 1.0785 -0.000050 -0.0000 1.0784 17. B(C 16,C 12) 1.5045 0.000021 -0.0002 1.5043 18. B(H 17,C 12) 1.0948 0.000135 -0.0000 1.0947 19. B(H 18,C 12) 1.0915 0.000095 0.0000 1.0916 20. B(C 19,C 16) 1.3879 -0.000132 0.0000 1.3879 21. B(C 20,C 19) 1.3860 -0.000242 -0.0000 1.3860 22. B(C 21,C 20) 1.3844 -0.000264 0.0001 1.3844 23. B(C 22,C 21) 1.3868 -0.000240 0.0000 1.3868 24. B(C 23,C 22) 1.3835 -0.000278 -0.0000 1.3835 25. B(C 23,C 16) 1.3899 -0.000228 0.0000 1.3899 26. B(H 24,C 23) 1.0846 -0.000014 0.0000 1.0847 27. B(H 25,C 19) 1.0847 0.000015 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000057 -0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000060 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000055 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.81 0.000035 -0.01 119.80 32. A(C 2,C 0,C 8) 117.93 0.000001 0.00 117.93 33. A(H 1,C 0,C 8) 122.26 -0.000036 -0.00 122.26 34. A(C 0,C 2,C 10) 118.61 0.000034 -0.02 118.59 35. A(C 0,C 2,C 3) 119.34 -0.000137 -0.04 119.30 36. A(C 3,C 2,C 10) 122.01 0.000104 0.06 122.07 37. A(C 2,C 3,O 4) 120.65 0.000242 -0.03 120.62 38. A(O 4,C 3,N 5) 120.86 -0.000419 -0.03 120.83 39. A(C 2,C 3,N 5) 118.49 0.000177 0.06 118.55 40. A(C 3,N 5,H 7) 118.50 -0.000151 -0.05 118.44 41. A(C 3,N 5,H 6) 123.20 -0.000060 0.06 123.26 42. A(H 6,N 5,H 7) 118.27 0.000214 -0.04 118.23 43. A(C 0,C 8,H 14) 120.32 -0.000144 -0.01 120.31 44. A(C 9,C 8,H 14) 117.91 0.000009 -0.01 117.90 45. A(C 0,C 8,C 9) 121.77 0.000136 0.02 121.78 46. A(C 8,C 9,N 11) 119.29 -0.000023 -0.02 119.27 47. A(N 11,C 9,H 15) 116.21 0.000037 0.01 116.22 48. A(C 8,C 9,H 15) 124.50 -0.000014 0.01 124.51 49. A(C 2,C 10,N 11) 122.62 0.000137 0.01 122.64 50. A(N 11,C 10,H 13) 114.52 -0.000076 -0.02 114.51 51. A(C 2,C 10,H 13) 122.83 -0.000061 0.01 122.84 52. A(C 10,N 11,C 12) 121.29 0.000156 -0.02 121.27 53. A(C 9,N 11,C 12) 118.87 0.000128 0.01 118.88 54. A(C 9,N 11,C 10) 119.78 -0.000285 0.01 119.80 55. A(H 17,C 12,H 18) 107.07 -0.000050 0.01 107.08 56. A(C 16,C 12,H 18) 110.05 0.000005 -0.04 110.01 57. A(N 11,C 12,H 18) 107.31 -0.000116 -0.00 107.30 58. A(C 16,C 12,H 17) 109.46 -0.000141 0.02 109.47 59. A(N 11,C 12,H 17) 109.23 0.000128 -0.02 109.21 60. A(N 11,C 12,C 16) 113.51 0.000164 0.03 113.54 61. A(C 12,C 16,C 19) 120.18 0.000060 0.00 120.18 62. A(C 19,C 16,C 23) 118.92 -0.000004 -0.01 118.91 63. A(C 12,C 16,C 23) 120.89 -0.000055 0.01 120.90 64. A(C 20,C 19,H 25) 119.83 -0.000041 -0.02 119.81 65. A(C 16,C 19,H 25) 119.54 0.000027 0.01 119.55 66. A(C 16,C 19,C 20) 120.63 0.000014 0.01 120.64 67. A(C 21,C 20,H 26) 120.11 -0.000010 0.01 120.12 68. A(C 19,C 20,H 26) 119.81 0.000058 -0.01 119.79 69. A(C 19,C 20,C 21) 120.08 -0.000048 -0.00 120.08 70. A(C 22,C 21,H 27) 120.15 -0.000013 0.00 120.16 71. A(C 20,C 21,H 27) 120.20 -0.000027 0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000041 -0.00 119.64 73. A(C 23,C 22,H 28) 119.75 -0.000021 0.00 119.76 74. A(C 21,C 22,H 28) 120.10 -0.000011 -0.00 120.09 75. A(C 21,C 22,C 23) 120.15 0.000033 -0.00 120.15 76. A(C 22,C 23,H 24) 119.66 -0.000012 0.02 119.67 77. A(C 16,C 23,H 24) 119.77 0.000047 -0.03 119.74 78. A(C 16,C 23,C 22) 120.57 -0.000035 0.01 120.59 79. D(C 10,C 2,C 0,C 8) -0.90 0.000005 -0.03 -0.93 80. D(C 3,C 2,C 0,C 8) -178.50 0.000001 0.00 -178.50 81. D(C 3,C 2,C 0,H 1) 1.36 -0.000042 0.04 1.39 82. D(C 10,C 2,C 0,H 1) 178.96 -0.000038 0.01 178.96 83. D(N 5,C 3,C 2,C 10) 18.13 0.000037 -0.66 17.47 84. D(O 4,C 3,C 2,C 10) -162.62 0.000059 -0.54 -163.16 85. D(N 5,C 3,C 2,C 0) -164.36 0.000040 -0.69 -165.05 86. D(O 4,C 3,C 2,C 0) 14.90 0.000062 -0.58 14.32 87. D(H 7,N 5,C 3,O 4) 4.43 0.000038 -0.75 3.68 88. D(H 6,N 5,C 3,O 4) -173.33 -0.000049 0.50 -172.83 89. D(H 7,N 5,C 3,C 2) -176.32 0.000065 -0.64 -176.96 90. D(H 6,N 5,C 3,C 2) 5.93 -0.000022 0.61 6.54 91. D(C 9,C 8,C 0,C 2) 0.18 -0.000030 0.07 0.25 92. D(C 9,C 8,C 0,H 1) -179.67 0.000014 0.03 -179.65 93. D(H 14,C 8,C 0,H 1) 0.23 0.000034 0.02 0.24 94. D(H 14,C 8,C 0,C 2) -179.92 -0.000010 0.06 -179.86 95. D(H 15,C 9,C 8,H 14) 0.77 0.000045 0.04 0.81 96. D(N 11,C 9,C 8,H 14) -179.64 0.000009 -0.05 -179.69 97. D(N 11,C 9,C 8,C 0) 0.26 0.000028 -0.06 0.20 98. D(H 15,C 9,C 8,C 0) -179.33 0.000065 0.03 -179.30 99. D(H 13,C 10,C 2,C 3) 0.70 0.000025 -0.11 0.59 100. D(H 13,C 10,C 2,C 0) -176.83 0.000027 -0.08 -176.91 101. D(N 11,C 10,C 2,C 3) 178.76 0.000020 -0.06 178.70 102. D(N 11,C 10,C 2,C 0) 1.23 0.000021 -0.02 1.21 103. D(C 9,N 11,C 10,H 13) 177.41 -0.000027 0.09 177.50 104. D(C 9,N 11,C 10,C 2) -0.80 -0.000022 0.03 -0.76 105. D(C 12,N 11,C 9,H 15) -3.03 -0.000044 -0.16 -3.19 106. D(C 12,N 11,C 9,C 8) 177.35 -0.000010 -0.07 177.27 107. D(C 10,N 11,C 9,H 15) 179.65 -0.000037 -0.08 179.57 108. D(C 12,N 11,C 10,C 2) -178.05 -0.000013 0.12 -177.94 109. D(C 10,N 11,C 9,C 8) 0.03 -0.000003 0.01 0.03 110. D(C 12,N 11,C 10,H 13) 0.16 -0.000019 0.17 0.33 111. D(H 18,C 12,N 11,C 10) 2.21 -0.000005 -0.13 2.08 112. D(H 18,C 12,N 11,C 9) -175.07 0.000015 -0.05 -175.12 113. D(H 17,C 12,N 11,C 10) 117.95 -0.000060 -0.13 117.82 114. D(H 17,C 12,N 11,C 9) -59.33 -0.000040 -0.05 -59.38 115. D(C 16,C 12,N 11,C 10) -119.60 -0.000034 -0.11 -119.71 116. D(C 16,C 12,N 11,C 9) 63.12 -0.000015 -0.03 63.09 117. D(C 23,C 16,C 12,H 18) -72.70 -0.000052 0.32 -72.38 118. D(C 23,C 16,C 12,H 17) 169.89 0.000089 0.32 170.21 119. D(C 23,C 16,C 12,N 11) 47.57 -0.000086 0.31 47.88 120. D(C 19,C 16,C 12,H 18) 106.27 -0.000047 0.30 106.57 121. D(C 19,C 16,C 12,H 17) -11.13 0.000094 0.29 -10.84 122. D(C 19,C 16,C 12,N 11) -133.46 -0.000080 0.29 -133.16 123. D(H 25,C 19,C 16,C 23) -179.21 0.000009 0.01 -179.20 124. D(H 25,C 19,C 16,C 12) 1.80 0.000004 0.03 1.83 125. D(C 20,C 19,C 16,C 23) 0.62 0.000014 0.01 0.63 126. D(C 20,C 19,C 16,C 12) -178.38 0.000009 0.04 -178.35 127. D(H 26,C 20,C 19,H 25) 0.14 0.000005 0.01 0.15 128. D(H 26,C 20,C 19,C 16) -179.68 0.000000 0.00 -179.68 129. D(C 21,C 20,C 19,H 25) 179.28 0.000002 0.01 179.29 130. D(C 21,C 20,C 19,C 16) -0.54 -0.000003 0.01 -0.54 131. D(H 27,C 21,C 20,H 26) -0.66 0.000000 -0.02 -0.68 132. D(H 27,C 21,C 20,C 19) -179.79 0.000003 -0.03 -179.82 133. D(C 22,C 21,C 20,H 26) 179.32 -0.000008 -0.03 179.29 134. D(C 22,C 21,C 20,C 19) 0.18 -0.000005 -0.03 0.15 135. D(H 28,C 22,C 21,H 27) 0.21 0.000014 0.02 0.23 136. D(H 28,C 22,C 21,C 20) -179.76 0.000022 0.03 -179.74 137. D(C 23,C 22,C 21,H 27) -179.93 -0.000006 0.03 -179.90 138. D(C 23,C 22,C 21,C 20) 0.10 0.000002 0.03 0.13 139. D(H 24,C 23,C 16,C 12) -1.61 -0.000047 -0.05 -1.66 140. D(C 22,C 23,C 16,C 19) -0.34 -0.000017 -0.01 -0.35 141. D(C 22,C 23,C 16,C 12) 178.66 -0.000011 -0.04 178.62 142. D(H 24,C 23,C 22,H 28) 0.11 0.000025 0.01 0.12 143. D(H 24,C 23,C 22,C 21) -179.75 0.000045 0.01 -179.75 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000011 -0.00 179.84 145. D(C 16,C 23,C 22,C 21) -0.02 0.000009 -0.01 -0.03 146. D(H 24,C 23,C 16,C 19) 179.40 -0.000053 -0.03 179.37 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 38 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.060369 0.257118 0.449734 H -0.186284 -0.793093 0.418289 C -0.719815 1.195862 -0.304358 C -1.866753 0.713449 -1.086839 O -2.322891 -0.417660 -0.901153 N -2.399735 1.529252 -2.019488 H -1.996205 2.411760 -2.273699 H -3.212907 1.215956 -2.521411 C 1.115838 0.746863 1.202293 C 1.415481 2.082001 1.240637 C -0.399318 2.519923 -0.229617 N 0.635996 2.978044 0.505918 C 0.922435 4.391764 0.599321 H -0.970293 3.290910 -0.729866 H 1.731910 0.071872 1.784753 H 2.231554 2.509194 1.801488 C 2.288466 4.762923 0.090140 H 0.822103 4.711562 1.641490 H 0.155142 4.916982 0.027538 C 3.106051 5.602417 0.833844 C 4.352473 5.977877 0.358060 C 4.799058 5.507006 -0.864851 C 3.991451 4.661427 -1.610574 C 2.745325 4.293045 -1.135542 H 2.121694 3.628050 -1.723197 H 2.765288 5.964676 1.797794 H 4.981999 6.630012 0.952779 H 5.774415 5.796870 -1.237475 H 4.335364 4.285079 -2.566830 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.114081 0.485883 0.849873 1 H 1.0000 0 1.008 -0.352026 -1.498730 0.790452 2 C 6.0000 0 12.011 -1.360254 2.259851 -0.575153 3 C 6.0000 0 12.011 -3.527652 1.348224 -2.053829 4 O 8.0000 0 15.999 -4.389627 -0.789264 -1.702932 5 N 7.0000 0 14.007 -4.534842 2.889868 -3.816279 6 H 1.0000 0 1.008 -3.772281 4.557567 -4.296668 7 H 1.0000 0 1.008 -6.071514 2.297825 -4.764777 8 C 6.0000 0 12.011 2.108627 1.411367 2.272005 9 C 6.0000 0 12.011 2.674871 3.934411 2.344465 10 C 6.0000 0 12.011 -0.754602 4.761964 -0.433913 11 N 7.0000 0 14.007 1.201859 5.627687 0.956046 12 C 6.0000 0 12.011 1.743149 8.299232 1.132552 13 H 1.0000 0 1.008 -1.833588 6.218919 -1.379247 14 H 1.0000 0 1.008 3.272836 0.135819 3.372694 15 H 1.0000 0 1.008 4.217026 4.741689 3.404319 16 C 6.0000 0 12.011 4.324575 9.000620 0.170339 17 H 1.0000 0 1.008 1.553549 8.903562 3.101967 18 H 1.0000 0 1.008 0.293175 9.291749 0.052040 19 C 6.0000 0 12.011 5.869586 10.587033 1.575737 20 C 6.0000 0 12.011 8.224982 11.296550 0.676636 21 C 6.0000 0 12.011 9.068904 10.406734 -1.634331 22 C 6.0000 0 12.011 7.542750 8.808820 -3.043545 23 C 6.0000 0 12.011 5.187912 8.112680 -2.145863 24 H 1.0000 0 1.008 4.009420 6.856020 -3.256371 25 H 1.0000 0 1.008 5.225637 11.271604 3.397339 26 H 1.0000 0 1.008 9.414613 12.528907 1.800492 27 H 1.0000 0 1.008 10.912062 10.954497 -2.338489 28 H 1.0000 0 1.008 8.192651 8.097626 -4.850606 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079245660644 0.00000000 0.00000000 C 1 2 0 1.434775422197 119.80769399 0.00000000 C 3 1 2 1.469852035074 119.29880945 1.39649453 O 4 3 1 1.233673448721 120.61734802 14.32257987 N 4 3 1 1.348865400177 118.54913038 194.95228646 H 6 4 3 1.003134929810 123.25382199 6.54050984 H 6 4 3 1.005649101826 118.43645946 183.04435539 C 1 2 3 1.385716360613 122.26353757 179.89428110 C 9 1 2 1.368885823061 121.77943430 180.35748518 C 3 1 2 1.364346703943 118.58304313 178.96571567 N 11 3 1 1.350097573965 122.63520931 1.20924066 C 12 11 3 1.445467652516 121.26760378 182.06456010 H 11 3 1 1.081981254662 122.83611955 183.09104728 H 9 1 2 1.083705568350 120.31563602 0.24396866 H 10 9 1 1.078435221082 124.51118793 180.70191230 C 13 12 11 1.504348988433 113.53920872 240.29066830 H 13 12 11 1.094739304465 109.21171262 117.81967559 H 13 12 11 1.091570955135 107.30438585 2.07822307 C 17 13 12 1.387908805319 120.18402729 226.83520846 C 20 17 13 1.385968459434 120.64218752 181.65458137 C 21 20 17 1.384437795857 120.07889315 359.46505213 C 22 21 20 1.386843976441 119.63707002 0.14984795 C 23 22 21 1.383543604774 120.14674653 0.12861529 H 24 23 22 1.084653962582 119.67458924 180.25205011 H 20 17 13 1.084689712840 119.54751956 1.82916956 H 21 20 17 1.084100418308 119.79252439 180.32280717 H 22 21 20 1.083600924536 120.20696069 180.18198638 H 23 22 21 1.083668775089 120.09462442 180.26176548 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039478729840 0.00000000 0.00000000 C 1 2 0 2.711332611633 119.80769399 0.00000000 C 3 1 2 2.777617803676 119.29880945 1.39649453 O 4 3 1 2.331304956773 120.61734802 14.32257987 N 4 3 1 2.548986197856 118.54913038 194.95228646 H 6 4 3 1.895650292712 123.25382199 6.54050984 H 6 4 3 1.900401389274 118.43645946 183.04435539 C 1 2 3 2.618624420853 122.26353757 179.89428110 C 9 1 2 2.586819314193 121.77943430 180.35748518 C 3 1 2 2.578241622170 118.58304313 178.96571567 N 11 3 1 2.551314668866 122.63520931 1.20924066 C 12 11 3 2.731537998697 121.26760378 182.06456010 H 11 3 1 2.044648253347 122.83611955 183.09104728 H 9 1 2 2.047906733988 120.31563602 0.24396866 H 10 9 1 2.037947221020 124.51118793 180.70191230 C 13 12 11 2.842807597980 113.53920872 240.29066830 H 13 12 11 2.068757473478 109.21171262 117.81967559 H 13 12 11 2.062770160948 107.30438585 2.07822307 C 17 13 12 2.622767540912 120.18402729 226.83520846 C 20 17 13 2.619100818583 120.64218752 181.65458137 C 21 20 17 2.616208283619 120.07889315 359.46505213 C 22 21 20 2.620755305951 119.63707002 0.14984795 C 23 22 21 2.614518507361 120.14674653 0.12861529 H 24 23 22 2.049698939352 119.67458924 180.25205011 H 20 17 13 2.049766497549 119.54751956 1.82916956 H 21 20 17 2.048652892271 119.79252439 180.32280717 H 22 21 20 2.047708985837 120.20696069 180.18198638 H 23 22 21 2.047837204800 120.09462442 180.26176548 ************************************************************ * 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 ... 7.783e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.111 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33445 ( 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 ... 33445 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.38 (52.80%) Average number of basis functions per batch ... 304.03 (52.97%) Average number of large shells per batch ... 85.72 (71.21%) Average number of large basis fcns per batch ... 221.29 (72.79%) Maximum spatial batch extension ... 16.84, 14.47, 18.93 au Average spatial batch extension ... 0.42, 0.35, 0.48 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12210 ( 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 ... 12210 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.44 (55.02%) Average number of basis functions per batch ... 316.93 (55.21%) Average number of large shells per batch ... 90.96 (72.51%) Average number of large basis fcns per batch ... 235.56 (74.33%) Maximum spatial batch extension ... 16.10, 13.25, 22.48 au Average spatial batch extension ... 0.58, 0.45, 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15424 ( 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 ... 15424 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.33 (54.53%) Average number of basis functions per batch ... 314.88 (54.86%) Average number of large shells per batch ... 89.97 (72.36%) Average number of large basis fcns per batch ... 232.52 (73.84%) Maximum spatial batch extension ... 13.77, 14.50, 19.52 au Average spatial batch extension ... 0.54, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29143 ( 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 ... 29143 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.45 (52.83%) Average number of basis functions per batch ... 305.25 (53.18%) Average number of large shells per batch ... 86.42 (71.74%) Average number of large basis fcns per batch ... 223.32 (73.16%) Maximum spatial batch extension ... 16.69, 14.90, 16.98 au Average spatial batch extension ... 0.43, 0.37, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.611 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 977 GEPOL Volume ... 1747.1484 GEPOL Surface-area ... 909.2329 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7305465906 0.000000000000 0.00034519 0.00000399 0.0012682 0.001234719 1 -686.7305664557 -0.000019865129 0.00078403 0.00000756 0.0011415 0.001115684 2 -686.7305987413 -0.000032285547 0.00102927 0.00001173 0.0009132 0.000893187 3 -686.7306358140 -0.000037072689 0.00179726 0.00001768 0.0005479 0.000535122 *** 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 -686.73065682 -0.0000210062 0.000024 0.000024 0.000141 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73065685 -0.0000000262 0.000019 0.000311 0.000148 0.000001 6 -686.73065681 0.0000000361 0.000021 0.000052 0.000062 0.000000 7 -686.73065684 -0.0000000259 0.000005 0.000096 0.000022 0.000000 8 -686.73065686 -0.0000000210 0.000005 0.000115 0.000021 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127527 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127527 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4397 Average number of shells per batch ... 112.35 (49.28%) Average number of basis functions per batch ... 282.21 (49.16%) Average number of large shells per batch ... 78.55 (69.92%) Average number of large basis fcns per batch ... 200.51 (71.05%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000558741 Integrated number of electrons ... 113.000220181 Previous integrated no of electrons ... 112.992367336 Old exchange energy = -10.865576432 Eh New exchange energy = -10.865495715 Eh Exchange energy change after final integration = 0.000080717 Eh Total energy after final integration = -686.731134905 Eh Final COS-X integration done in = 13.996 sec Total Energy : -686.73113491 Eh -18686.90420 eV Last Energy change ... -2.3742e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758970 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008970 Total SCF time: 0 days 0 hours 1 min 34 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731134905194 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000116605 0.000054426 -0.000204836 2 H : -0.000097942 0.000092128 0.000063236 3 C : 0.000215554 0.000486277 0.000131923 4 C : -0.000209694 -0.001713859 0.000865627 5 O : 0.000290840 0.001702363 -0.000363094 6 N : -0.000388025 0.000792254 -0.000844964 7 H : -0.000281608 -0.000317999 0.000326359 8 H : 0.000072009 0.000109417 0.000349340 9 C : -0.000136485 0.000225804 -0.000078116 10 C : -0.000123850 -0.000184039 0.000154364 11 C : -0.000274536 -0.000758837 0.000063742 12 N : 0.000314681 0.000700497 0.000167240 13 C : 0.000267810 -0.000563669 0.000055302 14 H : -0.000058420 0.000191187 0.000027722 15 H : -0.000149032 0.000010581 -0.000133029 16 H : 0.000049349 -0.000071694 -0.000116446 17 C : 0.000050884 0.000154927 -0.000000496 18 H : -0.000001770 0.000215872 0.000136794 19 H : -0.000072789 0.000136704 0.000041354 20 C : 0.000195815 -0.000115679 -0.000200800 21 C : -0.000034941 -0.000061945 0.000050651 22 C : -0.000167084 -0.000110855 0.000017057 23 C : -0.000109712 0.000117989 0.000182786 24 C : 0.000122730 0.000243601 0.000033100 25 H : -0.000001048 -0.000025929 0.000089045 26 H : 0.000133712 0.000001778 0.000087780 27 H : 0.000054228 -0.000102126 -0.000005738 28 H : -0.000048695 -0.000023628 0.000009943 29 H : -0.000055726 0.000036573 0.000046586 Difference to translation invariance: : -0.0005603539 0.0012221192 0.0009524326 Norm of the cartesian gradient ... 0.0033926825 RMS gradient ... 0.0003637337 MAX gradient ... 0.0017138592 ------- TIMINGS ------- Total SCF gradient time ... 25.863 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 0.9%) RI-J Coulomb gradient .... 2.134 sec ( 8.3%) COSX gradient .... 14.150 sec ( 54.7%) XC gradient .... 5.932 sec ( 22.9%) CPCM gradient .... 2.134 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.033 sec ( 0.1%) Potential .... 2.101 sec ( 8.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731134905 Eh Current gradient norm .... 0.003392683 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 .... 0.999753270 Lowest eigenvalues of augmented Hessian: -0.000002582 0.001236104 0.004726991 0.005701130 0.010211072 Length of the computed step .... 0.022218062 The final length of the internal step .... 0.022218062 Converting the step to cartesian space: Initial RMS(Int)= 0.0018387799 Transforming coordinates: Iter 0: RMS(Cart)= 0.0040213017 RMS(Int)= 0.0018385000 Iter 1: RMS(Cart)= 0.0000111309 RMS(Int)= 0.0000071451 Iter 2: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000582 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000159428 0.0000050000 NO RMS gradient 0.0001894330 0.0001000000 NO MAX gradient 0.0016505071 0.0003000000 NO RMS step 0.0018387799 0.0020000000 YES MAX step 0.0089330680 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.05 Max(Dihed) 0.51 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(H 1,C 0) 1.0792 -0.000032 -0.0000 1.0792 2. B(C 2,C 0) 1.4348 -0.000320 0.0002 1.4350 3. B(C 3,C 2) 1.4699 0.000091 -0.0003 1.4696 4. B(O 4,C 3) 1.2337 -0.001651 0.0001 1.2338 5. B(N 5,C 3) 1.3489 0.000482 0.0002 1.3490 6. B(H 6,N 5) 1.0031 -0.000553 0.0001 1.0032 7. B(H 7,N 5) 1.0056 -0.000254 -0.0000 1.0056 8. B(C 8,C 0) 1.3857 -0.000166 -0.0002 1.3855 9. B(C 9,C 8) 1.3689 -0.000145 0.0002 1.3691 10. B(C 10,C 2) 1.3643 -0.000331 0.0000 1.3644 11. B(N 11,C 10) 1.3501 0.000451 -0.0002 1.3499 12. B(N 11,C 9) 1.3965 -0.000013 -0.0000 1.3965 13. B(C 12,N 11) 1.4455 -0.000157 0.0001 1.4456 14. B(H 13,C 10) 1.0820 0.000108 -0.0000 1.0819 15. B(H 14,C 8) 1.0837 -0.000124 0.0000 1.0837 16. B(H 15,C 9) 1.0784 -0.000052 -0.0000 1.0784 17. B(C 16,C 12) 1.5043 -0.000019 -0.0000 1.5043 18. B(H 17,C 12) 1.0947 0.000124 0.0000 1.0947 19. B(H 18,C 12) 1.0916 0.000129 -0.0000 1.0915 20. B(C 19,C 16) 1.3879 -0.000093 -0.0000 1.3879 21. B(C 20,C 19) 1.3860 -0.000251 0.0001 1.3860 22. B(C 21,C 20) 1.3844 -0.000198 0.0000 1.3845 23. B(C 22,C 21) 1.3868 -0.000238 0.0001 1.3869 24. B(C 23,C 22) 1.3835 -0.000253 0.0000 1.3836 25. B(C 23,C 16) 1.3899 -0.000202 0.0001 1.3900 26. B(H 24,C 23) 1.0847 -0.000009 -0.0000 1.0847 27. B(H 25,C 19) 1.0847 0.000019 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000056 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000060 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000055 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.81 0.000045 -0.01 119.79 32. A(C 2,C 0,C 8) 117.93 -0.000023 0.00 117.93 33. A(H 1,C 0,C 8) 122.26 -0.000023 0.01 122.27 34. A(C 0,C 2,C 10) 118.58 0.000017 -0.02 118.56 35. A(C 0,C 2,C 3) 119.30 -0.000290 0.01 119.30 36. A(C 3,C 2,C 10) 122.07 0.000272 0.01 122.08 37. A(C 2,C 3,O 4) 120.62 0.000135 0.00 120.62 38. A(O 4,C 3,N 5) 120.83 -0.000480 -0.02 120.81 39. A(C 2,C 3,N 5) 118.55 0.000346 0.02 118.57 40. A(C 3,N 5,H 7) 118.44 -0.000198 -0.03 118.41 41. A(C 3,N 5,H 6) 123.25 0.000028 0.05 123.30 42. A(H 6,N 5,H 7) 118.22 0.000174 -0.02 118.20 43. A(C 0,C 8,H 14) 120.32 -0.000169 -0.00 120.31 44. A(C 9,C 8,H 14) 117.90 -0.000012 -0.01 117.90 45. A(C 0,C 8,C 9) 121.78 0.000181 0.01 121.79 46. A(C 8,C 9,N 11) 119.27 -0.000038 -0.02 119.25 47. A(N 11,C 9,H 15) 116.22 0.000041 0.00 116.22 48. A(C 8,C 9,H 15) 124.51 -0.000003 0.02 124.53 49. A(C 2,C 10,N 11) 122.64 0.000142 0.01 122.65 50. A(N 11,C 10,H 13) 114.50 -0.000098 -0.01 114.49 51. A(C 2,C 10,H 13) 122.84 -0.000044 0.00 122.84 52. A(C 10,N 11,C 12) 121.27 0.000115 -0.01 121.25 53. A(C 9,N 11,C 12) 118.88 0.000162 0.00 118.88 54. A(C 9,N 11,C 10) 119.80 -0.000278 0.01 119.81 55. A(H 17,C 12,H 18) 107.08 -0.000025 0.01 107.09 56. A(C 16,C 12,H 18) 110.02 -0.000081 -0.01 110.00 57. A(N 11,C 12,H 18) 107.30 -0.000118 0.00 107.31 58. A(C 16,C 12,H 17) 109.47 -0.000144 0.01 109.49 59. A(N 11,C 12,H 17) 109.21 0.000045 -0.02 109.19 60. A(N 11,C 12,C 16) 113.54 0.000307 0.00 113.54 61. A(C 12,C 16,C 19) 120.18 0.000041 0.00 120.19 62. A(C 19,C 16,C 23) 118.91 -0.000050 0.00 118.91 63. A(C 12,C 16,C 23) 120.90 0.000009 -0.01 120.89 64. A(C 20,C 19,H 25) 119.81 -0.000091 -0.00 119.81 65. A(C 16,C 19,H 25) 119.55 0.000044 0.00 119.55 66. A(C 16,C 19,C 20) 120.64 0.000047 -0.00 120.64 67. A(C 21,C 20,H 26) 120.12 0.000017 0.00 120.13 68. A(C 19,C 20,H 26) 119.79 0.000036 -0.01 119.79 69. A(C 19,C 20,C 21) 120.08 -0.000053 0.00 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000005 -0.00 120.15 71. A(C 20,C 21,H 27) 120.21 -0.000022 0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000027 0.00 119.64 73. A(C 23,C 22,H 28) 119.76 -0.000014 0.00 119.76 74. A(C 21,C 22,H 28) 120.09 -0.000019 -0.00 120.09 75. A(C 21,C 22,C 23) 120.15 0.000034 -0.00 120.14 76. A(C 22,C 23,H 24) 119.67 0.000016 0.01 119.68 77. A(C 16,C 23,H 24) 119.74 -0.000011 -0.01 119.73 78. A(C 16,C 23,C 22) 120.59 -0.000005 0.00 120.59 79. D(C 10,C 2,C 0,C 8) -0.93 -0.000001 -0.01 -0.94 80. D(C 3,C 2,C 0,C 8) -178.50 0.000021 -0.05 -178.55 81. D(C 3,C 2,C 0,H 1) 1.40 -0.000014 0.00 1.40 82. D(C 10,C 2,C 0,H 1) 178.97 -0.000036 0.04 179.01 83. D(N 5,C 3,C 2,C 10) 17.47 0.000026 -0.43 17.04 84. D(O 4,C 3,C 2,C 10) -163.16 0.000049 -0.35 -163.51 85. D(N 5,C 3,C 2,C 0) -165.05 -0.000005 -0.39 -165.44 86. D(O 4,C 3,C 2,C 0) 14.32 0.000018 -0.31 14.01 87. D(H 7,N 5,C 3,O 4) 3.68 0.000023 -0.48 3.20 88. D(H 6,N 5,C 3,O 4) -172.83 -0.000064 0.43 -172.40 89. D(H 7,N 5,C 3,C 2) -176.96 0.000050 -0.40 -177.35 90. D(H 6,N 5,C 3,C 2) 6.54 -0.000037 0.51 7.05 91. D(C 9,C 8,C 0,C 2) 0.25 0.000001 0.01 0.26 92. D(C 9,C 8,C 0,H 1) -179.64 0.000037 -0.04 -179.68 93. D(H 14,C 8,C 0,H 1) 0.24 0.000042 -0.04 0.20 94. D(H 14,C 8,C 0,C 2) -179.86 0.000006 0.01 -179.85 95. D(H 15,C 9,C 8,H 14) 0.81 0.000044 -0.06 0.76 96. D(N 11,C 9,C 8,H 14) -179.69 -0.000003 -0.02 -179.71 97. D(N 11,C 9,C 8,C 0) 0.20 0.000002 -0.02 0.18 98. D(H 15,C 9,C 8,C 0) -179.30 0.000049 -0.06 -179.35 99. D(H 13,C 10,C 2,C 3) 0.59 -0.000028 0.05 0.64 100. D(H 13,C 10,C 2,C 0) -176.91 0.000010 0.01 -176.90 101. D(N 11,C 10,C 2,C 3) 178.71 -0.000039 0.07 178.77 102. D(N 11,C 10,C 2,C 0) 1.21 -0.000001 0.02 1.23 103. D(C 9,N 11,C 10,H 13) 177.50 -0.000003 -0.02 177.48 104. D(C 9,N 11,C 10,C 2) -0.76 0.000006 -0.04 -0.80 105. D(C 12,N 11,C 9,H 15) -3.19 -0.000072 0.03 -3.16 106. D(C 12,N 11,C 9,C 8) 177.27 -0.000029 -0.01 177.27 107. D(C 10,N 11,C 9,H 15) 179.57 -0.000050 0.07 179.64 108. D(C 12,N 11,C 10,C 2) -177.94 0.000028 0.01 -177.93 109. D(C 10,N 11,C 9,C 8) 0.03 -0.000006 0.04 0.07 110. D(C 12,N 11,C 10,H 13) 0.33 0.000019 0.02 0.35 111. D(H 18,C 12,N 11,C 10) 2.08 -0.000010 -0.19 1.89 112. D(H 18,C 12,N 11,C 9) -175.12 0.000025 -0.15 -175.27 113. D(H 17,C 12,N 11,C 10) 117.82 -0.000079 -0.18 117.64 114. D(H 17,C 12,N 11,C 9) -59.38 -0.000045 -0.14 -59.52 115. D(C 16,C 12,N 11,C 10) -119.71 -0.000020 -0.18 -119.89 116. D(C 16,C 12,N 11,C 9) 63.09 0.000014 -0.14 62.95 117. D(C 23,C 16,C 12,H 18) -72.38 -0.000053 0.08 -72.30 118. D(C 23,C 16,C 12,H 17) 170.21 0.000111 0.06 170.27 119. D(C 23,C 16,C 12,N 11) 47.88 -0.000054 0.08 47.96 120. D(C 19,C 16,C 12,H 18) 106.57 -0.000055 0.08 106.65 121. D(C 19,C 16,C 12,H 17) -10.84 0.000109 0.06 -10.78 122. D(C 19,C 16,C 12,N 11) -133.16 -0.000056 0.08 -133.09 123. D(H 25,C 19,C 16,C 23) -179.20 0.000015 -0.02 -179.21 124. D(H 25,C 19,C 16,C 12) 1.83 0.000017 -0.01 1.82 125. D(C 20,C 19,C 16,C 23) 0.63 0.000018 -0.01 0.62 126. D(C 20,C 19,C 16,C 12) -178.35 0.000020 -0.01 -178.35 127. D(H 26,C 20,C 19,H 25) 0.15 0.000005 -0.00 0.15 128. D(H 26,C 20,C 19,C 16) -179.68 0.000002 -0.01 -179.68 129. D(C 21,C 20,C 19,H 25) 179.29 0.000005 0.00 179.29 130. D(C 21,C 20,C 19,C 16) -0.53 0.000002 -0.00 -0.54 131. D(H 27,C 21,C 20,H 26) -0.68 -0.000006 0.01 -0.67 132. D(H 27,C 21,C 20,C 19) -179.82 -0.000007 0.00 -179.81 133. D(C 22,C 21,C 20,H 26) 179.29 -0.000016 0.01 179.30 134. D(C 22,C 21,C 20,C 19) 0.15 -0.000017 0.01 0.16 135. D(H 28,C 22,C 21,H 27) 0.23 0.000019 0.00 0.23 136. D(H 28,C 22,C 21,C 20) -179.74 0.000029 -0.00 -179.74 137. D(C 23,C 22,C 21,H 27) -179.90 0.000001 0.00 -179.90 138. D(C 23,C 22,C 21,C 20) 0.13 0.000011 0.00 0.13 139. D(H 24,C 23,C 16,C 12) -1.66 -0.000062 0.02 -1.64 140. D(C 22,C 23,C 16,C 19) -0.35 -0.000023 0.02 -0.33 141. D(C 22,C 23,C 16,C 12) 178.62 -0.000025 0.02 178.63 142. D(H 24,C 23,C 22,H 28) 0.12 0.000029 -0.01 0.11 143. D(H 24,C 23,C 22,C 21) -179.75 0.000046 -0.02 -179.76 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000008 -0.01 179.83 145. D(C 16,C 23,C 22,C 21) -0.03 0.000009 -0.01 -0.04 146. D(H 24,C 23,C 16,C 19) 179.37 -0.000060 0.02 179.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 39 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.060797 0.257284 0.449799 H -0.185375 -0.793040 0.418449 C -0.720441 1.195574 -0.304203 C -1.867210 0.712581 -1.086051 O -2.319118 -0.420952 -0.904083 N -2.406435 1.530828 -2.013219 H -2.003798 2.413181 -2.269770 H -3.215986 1.213332 -2.518317 C 1.116779 0.747509 1.200988 C 1.416349 2.082858 1.238590 C -0.399923 2.519698 -0.230131 N 0.636066 2.978185 0.503840 C 0.922004 4.392192 0.596287 H -0.971383 3.290507 -0.730008 H 1.733578 0.072868 1.783120 H 2.232298 2.510711 1.799057 C 2.288801 4.763192 0.089079 H 0.819664 4.712691 1.638055 H 0.155722 4.916664 0.022524 C 3.105574 5.602400 0.833969 C 4.352814 5.977508 0.359887 C 4.800979 5.506546 -0.862427 C 3.994093 4.661275 -1.609427 C 2.747124 4.293373 -1.136166 H 2.123831 3.628880 -1.724741 H 2.763588 5.964813 1.797435 H 4.981595 6.629532 0.955523 H 5.776974 5.796065 -1.233657 H 4.339248 4.284888 -2.565223 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.114889 0.486196 0.849998 1 H 1.0000 0 1.008 -0.350308 -1.498628 0.790754 2 C 6.0000 0 12.011 -1.361436 2.259307 -0.574859 3 C 6.0000 0 12.011 -3.528516 1.346582 -2.052338 4 O 8.0000 0 15.999 -4.382498 -0.795485 -1.708470 5 N 7.0000 0 14.007 -4.547502 2.892845 -3.804432 6 H 1.0000 0 1.008 -3.786629 4.560250 -4.289243 7 H 1.0000 0 1.008 -6.077333 2.292865 -4.758930 8 C 6.0000 0 12.011 2.110406 1.412587 2.269539 9 C 6.0000 0 12.011 2.676511 3.936031 2.340596 10 C 6.0000 0 12.011 -0.755744 4.761540 -0.434884 11 N 7.0000 0 14.007 1.201991 5.627954 0.952119 12 C 6.0000 0 12.011 1.742335 8.300040 1.126818 13 H 1.0000 0 1.008 -1.835648 6.218157 -1.379514 14 H 1.0000 0 1.008 3.275988 0.137701 3.369608 15 H 1.0000 0 1.008 4.218433 4.744556 3.399724 16 C 6.0000 0 12.011 4.325207 9.001128 0.168335 17 H 1.0000 0 1.008 1.548941 8.905695 3.095475 18 H 1.0000 0 1.008 0.294271 9.291148 0.042564 19 C 6.0000 0 12.011 5.868684 10.587002 1.575972 20 C 6.0000 0 12.011 8.225626 11.295853 0.680089 21 C 6.0000 0 12.011 9.072535 10.405865 -1.629750 22 C 6.0000 0 12.011 7.547742 8.808532 -3.041377 23 C 6.0000 0 12.011 5.191312 8.113300 -2.147043 24 H 1.0000 0 1.008 4.013459 6.857589 -3.259289 25 H 1.0000 0 1.008 5.222424 11.271863 3.396660 26 H 1.0000 0 1.008 9.413851 12.528000 1.805677 27 H 1.0000 0 1.008 10.916898 10.952976 -2.331275 28 H 1.0000 0 1.008 8.199991 8.097265 -4.847568 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079241865238 0.00000000 0.00000000 C 1 2 0 1.435004953972 119.79484601 0.00000000 C 3 1 2 1.469574153875 119.30605587 1.39575711 O 4 3 1 1.233786921292 120.61791026 14.01311462 N 4 3 1 1.349048526424 118.56852504 194.56234920 H 6 4 3 1.003235497650 123.28388800 7.05198293 H 6 4 3 1.005634967582 118.39019320 182.64971024 C 1 2 3 1.385533598368 122.27129501 179.94389504 C 9 1 2 1.369055412890 121.78720924 180.31702116 C 3 1 2 1.364376866927 118.56454693 179.00478365 N 11 3 1 1.349887001981 122.64542618 1.23307676 C 12 11 3 1.445587713303 121.25210429 182.06885477 H 11 3 1 1.081938381504 122.83703008 183.09881031 H 9 1 2 1.083724383452 120.31449449 0.20278916 H 10 9 1 1.078403942912 124.52839331 180.64543793 C 13 12 11 1.504338406163 113.53978034 240.11349302 H 13 12 11 1.094748310335 109.19169134 117.64016827 H 13 12 11 1.091541580199 107.30840910 1.89063021 C 17 13 12 1.387893580534 120.18917832 226.91040346 C 20 17 13 1.386025258702 120.63970274 181.64701651 C 21 20 17 1.384452378951 120.08073136 359.46417515 C 22 21 20 1.386924239942 119.63808168 0.15574957 C 23 22 21 1.383567650055 120.14352692 0.12961852 H 24 23 22 1.084650304461 119.68317081 180.23553776 H 20 17 13 1.084696114926 119.55140469 1.81650053 H 21 20 17 1.084104886675 119.78637825 180.31532551 H 22 21 20 1.083604819670 120.20817813 180.18698854 H 23 22 21 1.083671486474 120.09437302 180.26058761 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039471557562 0.00000000 0.00000000 C 1 2 0 2.711766363828 119.79484601 0.00000000 C 3 1 2 2.777092684313 119.30605587 1.39575711 O 4 3 1 2.331519388855 120.61791026 14.01311462 N 4 3 1 2.549332256311 118.56852504 194.56234920 H 6 4 3 1.895840338386 123.28388800 7.05198293 H 6 4 3 1.900374679425 118.39019320 182.64971024 C 1 2 3 2.618279050262 122.27129501 179.94389504 C 9 1 2 2.587139792525 121.78720924 180.31702116 C 3 1 2 2.578298621950 118.56454693 179.00478365 N 11 3 1 2.550916745484 122.64542618 1.23307676 C 12 11 3 2.731764880704 121.25210429 182.06885477 H 11 3 1 2.044567234821 122.83703008 183.09881031 H 9 1 2 2.047942289378 120.31449449 0.20278916 H 10 9 1 2.037888113845 124.52839331 180.64543793 C 13 12 11 2.842787600389 113.53978034 240.11349302 H 13 12 11 2.068774492106 109.19169134 117.64016827 H 13 12 11 2.062714650365 107.30840910 1.89063021 C 17 13 12 2.622738770237 120.18917832 226.91040346 C 20 17 13 2.619208153645 120.63970274 181.64701651 C 21 20 17 2.616235841672 120.08073136 359.46417515 C 22 21 20 2.620906981987 119.63808168 0.15574957 C 23 22 21 2.614563946357 120.14352692 0.12961852 H 24 23 22 2.049692026506 119.68317081 180.23553776 H 20 17 13 2.049778595739 119.55140469 1.81650053 H 21 20 17 2.048661336261 119.78637825 180.31532551 H 22 21 20 2.047716346573 120.20817813 180.18698854 H 23 22 21 2.047842328575 120.09437302 180.26058761 ************************************************************ * 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 ... 7.785e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33449 ( 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 ... 33449 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.15 (52.70%) Average number of basis functions per batch ... 303.59 (52.89%) Average number of large shells per batch ... 85.66 (71.30%) Average number of large basis fcns per batch ... 221.01 (72.80%) Maximum spatial batch extension ... 16.84, 14.47, 18.93 au Average spatial batch extension ... 0.42, 0.35, 0.47 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12210 ( 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 ... 12210 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.44 (55.02%) Average number of basis functions per batch ... 316.93 (55.21%) Average number of large shells per batch ... 91.04 (72.57%) Average number of large basis fcns per batch ... 235.63 (74.35%) Maximum spatial batch extension ... 16.10, 13.25, 22.48 au Average spatial batch extension ... 0.56, 0.45, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15424 ( 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 ... 15424 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.03 (54.40%) Average number of basis functions per batch ... 313.79 (54.67%) Average number of large shells per batch ... 89.48 (72.15%) Average number of large basis fcns per batch ... 230.76 (73.54%) Maximum spatial batch extension ... 13.77, 14.50, 19.52 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29141 ( 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 ... 29141 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.60 (52.89%) Average number of basis functions per batch ... 305.60 (53.24%) Average number of large shells per batch ... 86.38 (71.63%) Average number of large basis fcns per batch ... 223.22 (73.04%) Maximum spatial batch extension ... 16.69, 14.91, 16.98 au Average spatial batch extension ... 0.43, 0.37, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.608 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 962 GEPOL Volume ... 1747.5290 GEPOL Surface-area ... 909.4280 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7306453728 0.000000000000 0.00026685 0.00000229 0.0010133 0.000818403 1 -686.7306539027 -0.000008529850 0.00055691 0.00000436 0.0009121 0.000739611 2 -686.7306677082 -0.000013805567 0.00077055 0.00000675 0.0007296 0.000592134 3 -686.7306835949 -0.000015886636 0.00141043 0.00001043 0.0004377 0.000354697 *** 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 -686.73069262 -0.0000090218 0.000028 0.000028 0.000139 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73069263 -0.0000000083 0.000013 0.000210 0.000109 0.000001 6 -686.73069259 0.0000000342 0.000016 0.000105 0.000049 0.000000 7 -686.73069259 0.0000000032 0.000004 0.000073 0.000020 0.000000 8 -686.73069262 -0.0000000278 0.000006 0.000090 0.000020 0.000000 9 -686.73069265 -0.0000000304 0.000003 0.000013 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127529 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127529 Total number of batches ... 2010 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.35 (49.28%) Average number of basis functions per batch ... 282.30 (49.18%) Average number of large shells per batch ... 78.53 (69.90%) Average number of large basis fcns per batch ... 200.47 (71.01%) Maximum spatial batch extension ... 14.80, 14.70, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000551607 Integrated number of electrons ... 113.000221256 Previous integrated no of electrons ... 112.992442740 Old exchange energy = -10.865538722 Eh New exchange energy = -10.865458306 Eh Exchange energy change after final integration = 0.000080417 Eh Total energy after final integration = -686.731163844 Eh Final COS-X integration done in = 13.968 sec Total Energy : -686.73116384 Eh -18686.90499 eV Last Energy change ... -7.3735e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758960 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008960 Total SCF time: 0 days 0 hours 1 min 41 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731163844177 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000106446 0.000012588 -0.000109169 2 H : -0.000101007 0.000095861 0.000046402 3 C : 0.000169481 0.000526834 0.000068711 4 C : -0.000131802 -0.001702823 0.000893931 5 O : 0.000261115 0.001644209 -0.000360135 6 N : -0.000387335 0.000764634 -0.000814757 7 H : -0.000402710 -0.000276189 0.000304640 8 H : 0.000084423 0.000114323 0.000349272 9 C : -0.000180340 0.000208921 -0.000121370 10 C : -0.000061463 -0.000163662 0.000180344 11 C : -0.000162435 -0.000746176 -0.000004865 12 N : 0.000315669 0.000666444 0.000172861 13 C : 0.000246848 -0.000536080 0.000011390 14 H : -0.000068111 0.000197183 0.000073544 15 H : -0.000134670 0.000007649 -0.000136258 16 H : 0.000024998 -0.000057333 -0.000108135 17 C : 0.000044960 0.000179817 0.000038023 18 H : -0.000021507 0.000181034 0.000152491 19 H : -0.000047323 0.000142095 0.000025659 20 C : 0.000163470 -0.000118926 -0.000177114 21 C : -0.000005781 -0.000057085 0.000058148 22 C : -0.000139993 -0.000080283 0.000020164 23 C : -0.000101870 0.000088191 0.000133112 24 C : 0.000113031 0.000218146 -0.000017225 25 H : -0.000012538 -0.000015321 0.000095480 26 H : 0.000133028 0.000010677 0.000091205 27 H : 0.000047831 -0.000096210 0.000000866 28 H : -0.000045344 -0.000025092 0.000008107 29 H : -0.000051234 0.000032591 0.000045610 Difference to translation invariance: : -0.0005570566 0.0012160156 0.0009209305 Norm of the cartesian gradient ... 0.0033134393 RMS gradient ... 0.0003552380 MAX gradient ... 0.0017028228 ------- TIMINGS ------- Total SCF gradient time ... 25.799 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 0.9%) RI-J Coulomb gradient .... 2.142 sec ( 8.3%) COSX gradient .... 14.119 sec ( 54.7%) XC gradient .... 5.975 sec ( 23.2%) CPCM gradient .... 2.101 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.069 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731163844 Eh Current gradient norm .... 0.003313439 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 .... 0.999430062 Lowest eigenvalues of augmented Hessian: -0.000007089 0.001373613 0.004017259 0.005656018 0.009478324 Length of the computed step .... 0.033776478 The final length of the internal step .... 0.033776478 Converting the step to cartesian space: Initial RMS(Int)= 0.0027953612 Transforming coordinates: Iter 0: RMS(Cart)= 0.0046418476 RMS(Int)= 0.0027951825 Iter 1: RMS(Cart)= 0.0000208248 RMS(Int)= 0.0000127481 Iter 2: RMS(Cart)= 0.0000001441 RMS(Int)= 0.0000001012 Iter 3: RMS(Cart)= 0.0000000018 RMS(Int)= 0.0000000014 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000289390 0.0000050000 NO RMS gradient 0.0001962290 0.0001000000 NO MAX gradient 0.0015875323 0.0003000000 NO RMS step 0.0027953612 0.0020000000 NO MAX step 0.0181568282 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.07 Max(Dihed) 1.04 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(H 1,C 0) 1.0792 -0.000035 0.0000 1.0793 2. B(C 2,C 0) 1.4350 -0.000267 0.0005 1.4355 3. B(C 3,C 2) 1.4696 0.000128 -0.0008 1.4688 4. B(O 4,C 3) 1.2338 -0.001588 0.0003 1.2341 5. B(N 5,C 3) 1.3490 0.000537 0.0005 1.3495 6. B(H 6,N 5) 1.0032 -0.000558 0.0004 1.0036 7. B(H 7,N 5) 1.0056 -0.000265 0.0000 1.0056 8. B(C 8,C 0) 1.3855 -0.000196 -0.0004 1.3852 9. B(C 9,C 8) 1.3691 -0.000134 0.0004 1.3694 10. B(C 10,C 2) 1.3644 -0.000277 -0.0000 1.3643 11. B(N 11,C 10) 1.3499 0.000468 -0.0004 1.3495 12. B(N 11,C 9) 1.3965 -0.000014 0.0001 1.3967 13. B(C 12,N 11) 1.4456 -0.000147 0.0002 1.4457 14. B(H 13,C 10) 1.0819 0.000098 -0.0002 1.0818 15. B(H 14,C 8) 1.0837 -0.000117 0.0001 1.0838 16. B(H 15,C 9) 1.0784 -0.000061 -0.0001 1.0783 17. B(C 16,C 12) 1.5043 -0.000008 0.0001 1.5045 18. B(H 17,C 12) 1.0947 0.000131 0.0000 1.0948 19. B(H 18,C 12) 1.0915 0.000122 -0.0001 1.0914 20. B(C 19,C 16) 1.3879 -0.000082 -0.0001 1.3878 21. B(C 20,C 19) 1.3860 -0.000227 0.0001 1.3861 22. B(C 21,C 20) 1.3845 -0.000170 -0.0001 1.3844 23. B(C 22,C 21) 1.3869 -0.000177 0.0001 1.3870 24. B(C 23,C 22) 1.3836 -0.000207 0.0000 1.3836 25. B(C 23,C 16) 1.3900 -0.000146 0.0001 1.3901 26. B(H 24,C 23) 1.0847 -0.000014 -0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000028 -0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000051 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000057 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000053 -0.0000 1.0837 31. A(H 1,C 0,C 2) 119.79 0.000019 -0.04 119.76 32. A(C 2,C 0,C 8) 117.93 -0.000002 0.01 117.94 33. A(H 1,C 0,C 8) 122.27 -0.000018 0.01 122.28 34. A(C 0,C 2,C 10) 118.56 -0.000016 -0.03 118.54 35. A(C 0,C 2,C 3) 119.31 -0.000444 0.06 119.37 36. A(C 3,C 2,C 10) 122.08 0.000458 -0.03 122.06 37. A(C 2,C 3,O 4) 120.62 0.000041 0.04 120.65 38. A(O 4,C 3,N 5) 120.81 -0.000596 -0.02 120.79 39. A(C 2,C 3,N 5) 118.57 0.000555 -0.01 118.56 40. A(C 3,N 5,H 7) 118.39 -0.000259 -0.07 118.32 41. A(C 3,N 5,H 6) 123.28 0.000167 0.04 123.32 42. A(H 6,N 5,H 7) 118.18 0.000100 -0.06 118.13 43. A(C 0,C 8,H 14) 120.31 -0.000171 0.00 120.32 44. A(C 9,C 8,H 14) 117.90 -0.000023 -0.02 117.88 45. A(C 0,C 8,C 9) 121.79 0.000193 0.01 121.80 46. A(C 8,C 9,N 11) 119.25 -0.000054 -0.04 119.21 47. A(N 11,C 9,H 15) 116.22 0.000032 -0.01 116.21 48. A(C 8,C 9,H 15) 124.53 0.000022 0.05 124.58 49. A(C 2,C 10,N 11) 122.65 0.000129 0.01 122.66 50. A(N 11,C 10,H 13) 114.49 -0.000109 -0.01 114.48 51. A(C 2,C 10,H 13) 122.84 -0.000022 0.00 122.84 52. A(C 10,N 11,C 12) 121.25 0.000144 -0.02 121.23 53. A(C 9,N 11,C 12) 118.88 0.000104 -0.01 118.87 54. A(C 9,N 11,C 10) 119.81 -0.000250 0.03 119.84 55. A(H 17,C 12,H 18) 107.09 -0.000014 0.03 107.12 56. A(C 16,C 12,H 18) 110.01 -0.000065 -0.00 110.00 57. A(N 11,C 12,H 18) 107.31 -0.000100 0.02 107.33 58. A(C 16,C 12,H 17) 109.49 -0.000161 0.03 109.51 59. A(N 11,C 12,H 17) 109.19 -0.000000 -0.05 109.14 60. A(N 11,C 12,C 16) 113.54 0.000324 -0.01 113.53 61. A(C 12,C 16,C 19) 120.19 -0.000018 0.01 120.20 62. A(C 19,C 16,C 23) 118.91 -0.000040 0.01 118.92 63. A(C 12,C 16,C 23) 120.89 0.000058 -0.02 120.87 64. A(C 20,C 19,H 25) 119.81 -0.000097 0.00 119.81 65. A(C 16,C 19,H 25) 119.55 0.000045 0.01 119.56 66. A(C 16,C 19,C 20) 120.64 0.000052 -0.01 120.63 67. A(C 21,C 20,H 26) 120.13 0.000029 0.00 120.13 68. A(C 19,C 20,H 26) 119.79 0.000023 -0.01 119.78 69. A(C 19,C 20,C 21) 120.08 -0.000051 0.01 120.09 70. A(C 22,C 21,H 27) 120.15 -0.000005 -0.01 120.15 71. A(C 20,C 21,H 27) 120.21 -0.000026 0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000031 0.00 119.64 73. A(C 23,C 22,H 28) 119.76 -0.000005 0.00 119.77 74. A(C 21,C 22,H 28) 120.09 -0.000018 0.00 120.10 75. A(C 21,C 22,C 23) 120.14 0.000023 -0.01 120.14 76. A(C 22,C 23,H 24) 119.68 0.000035 0.01 119.70 77. A(C 16,C 23,H 24) 119.73 -0.000019 -0.01 119.72 78. A(C 16,C 23,C 22) 120.59 -0.000016 -0.00 120.58 79. D(C 10,C 2,C 0,C 8) -0.94 0.000028 -0.07 -1.01 80. D(C 3,C 2,C 0,C 8) -178.55 0.000077 -0.22 -178.77 81. D(C 3,C 2,C 0,H 1) 1.40 0.000022 -0.06 1.33 82. D(C 10,C 2,C 0,H 1) 179.00 -0.000026 0.08 179.09 83. D(N 5,C 3,C 2,C 10) 17.04 -0.000053 -0.50 16.54 84. D(O 4,C 3,C 2,C 10) -163.51 0.000008 -0.36 -163.87 85. D(N 5,C 3,C 2,C 0) -165.44 -0.000116 -0.34 -165.78 86. D(O 4,C 3,C 2,C 0) 14.01 -0.000055 -0.20 13.81 87. D(H 7,N 5,C 3,O 4) 3.20 -0.000001 -0.68 2.52 88. D(H 6,N 5,C 3,O 4) -172.40 -0.000136 0.90 -171.50 89. D(H 7,N 5,C 3,C 2) -177.35 0.000063 -0.53 -177.88 90. D(H 6,N 5,C 3,C 2) 7.05 -0.000072 1.04 8.09 91. D(C 9,C 8,C 0,C 2) 0.26 0.000004 0.03 0.29 92. D(C 9,C 8,C 0,H 1) -179.68 0.000060 -0.13 -179.81 93. D(H 14,C 8,C 0,H 1) 0.20 0.000049 -0.14 0.06 94. D(H 14,C 8,C 0,C 2) -179.85 -0.000007 0.02 -179.84 95. D(H 15,C 9,C 8,H 14) 0.76 0.000036 -0.14 0.62 96. D(N 11,C 9,C 8,H 14) -179.71 -0.000014 0.02 -179.69 97. D(N 11,C 9,C 8,C 0) 0.18 -0.000025 0.01 0.18 98. D(H 15,C 9,C 8,C 0) -179.35 0.000025 -0.15 -179.51 99. D(H 13,C 10,C 2,C 3) 0.64 -0.000040 0.22 0.85 100. D(H 13,C 10,C 2,C 0) -176.90 0.000034 0.06 -176.84 101. D(N 11,C 10,C 2,C 3) 178.77 -0.000114 0.23 179.01 102. D(N 11,C 10,C 2,C 0) 1.23 -0.000041 0.08 1.31 103. D(C 9,N 11,C 10,H 13) 177.48 -0.000046 -0.03 177.45 104. D(C 9,N 11,C 10,C 2) -0.80 0.000021 -0.05 -0.85 105. D(C 12,N 11,C 9,H 15) -3.16 -0.000074 0.22 -2.94 106. D(C 12,N 11,C 9,C 8) 177.27 -0.000029 0.08 177.35 107. D(C 10,N 11,C 9,H 15) 179.64 -0.000033 0.15 179.79 108. D(C 12,N 11,C 10,C 2) -177.93 0.000065 -0.12 -178.06 109. D(C 10,N 11,C 9,C 8) 0.07 0.000012 0.01 0.07 110. D(C 12,N 11,C 10,H 13) 0.35 -0.000003 -0.11 0.24 111. D(H 18,C 12,N 11,C 10) 1.89 -0.000055 -0.01 1.88 112. D(H 18,C 12,N 11,C 9) -175.27 -0.000002 -0.09 -175.36 113. D(H 17,C 12,N 11,C 10) 117.64 -0.000125 0.00 117.65 114. D(H 17,C 12,N 11,C 9) -59.52 -0.000072 -0.07 -59.59 115. D(C 16,C 12,N 11,C 10) -119.89 -0.000109 -0.01 -119.90 116. D(C 16,C 12,N 11,C 9) 62.95 -0.000056 -0.09 62.86 117. D(C 23,C 16,C 12,H 18) -72.30 -0.000074 -0.10 -72.41 118. D(C 23,C 16,C 12,H 17) 170.27 0.000077 -0.15 170.12 119. D(C 23,C 16,C 12,N 11) 47.96 -0.000029 -0.09 47.87 120. D(C 19,C 16,C 12,H 18) 106.65 -0.000058 -0.13 106.51 121. D(C 19,C 16,C 12,H 17) -10.78 0.000092 -0.18 -10.96 122. D(C 19,C 16,C 12,N 11) -133.09 -0.000014 -0.12 -133.21 123. D(H 25,C 19,C 16,C 23) -179.21 0.000015 -0.05 -179.26 124. D(H 25,C 19,C 16,C 12) 1.82 -0.000001 -0.02 1.80 125. D(C 20,C 19,C 16,C 23) 0.62 0.000011 -0.04 0.58 126. D(C 20,C 19,C 16,C 12) -178.35 -0.000005 -0.01 -178.36 127. D(H 26,C 20,C 19,H 25) 0.15 0.000002 -0.01 0.14 128. D(H 26,C 20,C 19,C 16) -179.68 0.000005 -0.02 -179.70 129. D(C 21,C 20,C 19,H 25) 179.29 -0.000001 0.01 179.30 130. D(C 21,C 20,C 19,C 16) -0.54 0.000003 -0.00 -0.54 131. D(H 27,C 21,C 20,H 26) -0.67 -0.000003 0.04 -0.62 132. D(H 27,C 21,C 20,C 19) -179.81 -0.000000 0.03 -179.78 133. D(C 22,C 21,C 20,H 26) 179.30 -0.000016 0.04 179.34 134. D(C 22,C 21,C 20,C 19) 0.16 -0.000014 0.03 0.18 135. D(H 28,C 22,C 21,H 27) 0.23 0.000020 -0.03 0.20 136. D(H 28,C 22,C 21,C 20) -179.74 0.000033 -0.02 -179.76 137. D(C 23,C 22,C 21,H 27) -179.90 -0.000002 -0.02 -179.92 138. D(C 23,C 22,C 21,C 20) 0.13 0.000011 -0.01 0.12 139. D(H 24,C 23,C 16,C 12) -1.64 -0.000045 0.04 -1.60 140. D(C 22,C 23,C 16,C 19) -0.33 -0.000013 0.05 -0.28 141. D(C 22,C 23,C 16,C 12) 178.63 0.000002 0.02 178.66 142. D(H 24,C 23,C 22,H 28) 0.11 0.000028 -0.04 0.07 143. D(H 24,C 23,C 22,C 21) -179.76 0.000050 -0.05 -179.81 144. D(C 16,C 23,C 22,H 28) 179.83 -0.000019 -0.02 179.81 145. D(C 16,C 23,C 22,C 21) -0.04 0.000003 -0.03 -0.07 146. D(H 24,C 23,C 16,C 19) 179.39 -0.000060 0.07 179.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 40 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.061746 0.257259 0.450242 H -0.182932 -0.793367 0.416303 C -0.720756 1.195855 -0.302981 C -1.864766 0.713813 -1.088037 O -2.313512 -0.422441 -0.913573 N -2.408021 1.537237 -2.008965 H -2.001601 2.416984 -2.269843 H -3.211182 1.215631 -2.521609 C 1.117908 0.747204 1.200687 C 1.417097 2.082978 1.239417 C -0.401117 2.520062 -0.227045 N 0.635139 2.978149 0.506026 C 0.921168 4.392337 0.597888 H -0.973539 3.291161 -0.724990 H 1.735570 0.072411 1.781821 H 2.231705 2.511620 1.801117 C 2.287941 4.762802 0.089875 H 0.819322 4.712164 1.639943 H 0.154901 4.916905 0.024395 C 3.104377 5.604074 0.832661 C 4.351572 5.978262 0.357447 C 4.799828 5.504288 -0.863593 C 3.992939 4.657254 -1.608807 C 2.745935 4.290505 -1.134678 H 2.122127 3.625354 -1.721873 H 2.762284 5.968968 1.795142 H 4.980041 6.632163 0.951354 H 5.775950 5.792704 -1.235357 H 4.338086 4.278806 -2.563787 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.116682 0.486148 0.850834 1 H 1.0000 0 1.008 -0.345692 -1.499246 0.786699 2 C 6.0000 0 12.011 -1.362031 2.259839 -0.572551 3 C 6.0000 0 12.011 -3.523897 1.348911 -2.056091 4 O 8.0000 0 15.999 -4.371904 -0.798297 -1.726404 5 N 7.0000 0 14.007 -4.550500 2.904956 -3.796393 6 H 1.0000 0 1.008 -3.782478 4.567437 -4.289381 7 H 1.0000 0 1.008 -6.068254 2.297210 -4.765151 8 C 6.0000 0 12.011 2.112539 1.412012 2.268971 9 C 6.0000 0 12.011 2.677925 3.936258 2.342160 10 C 6.0000 0 12.011 -0.758002 4.762227 -0.429053 11 N 7.0000 0 14.007 1.200239 5.627885 0.956250 12 C 6.0000 0 12.011 1.740756 8.300315 1.129844 13 H 1.0000 0 1.008 -1.839721 6.219393 -1.370032 14 H 1.0000 0 1.008 3.279751 0.136836 3.367154 15 H 1.0000 0 1.008 4.217312 4.746275 3.403618 16 C 6.0000 0 12.011 4.323582 9.000391 0.169839 17 H 1.0000 0 1.008 1.548294 8.904699 3.099044 18 H 1.0000 0 1.008 0.292721 9.291603 0.046099 19 C 6.0000 0 12.011 5.866422 10.590165 1.573502 20 C 6.0000 0 12.011 8.223280 11.297279 0.675476 21 C 6.0000 0 12.011 9.070361 10.401596 -1.631954 22 C 6.0000 0 12.011 7.545561 8.800935 -3.040204 23 C 6.0000 0 12.011 5.189066 8.107879 -2.144231 24 H 1.0000 0 1.008 4.010238 6.850925 -3.253869 25 H 1.0000 0 1.008 5.219961 11.279715 3.392328 26 H 1.0000 0 1.008 9.410913 12.532971 1.797798 27 H 1.0000 0 1.008 10.914963 10.946623 -2.334487 28 H 1.0000 0 1.008 8.197794 8.085771 -4.844856 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079274320347 0.00000000 0.00000000 C 1 2 0 1.435484875892 119.76320387 0.00000000 C 3 1 2 1.468821628693 119.36916749 1.33225198 O 4 3 1 1.234051386171 120.65291771 13.80989098 N 4 3 1 1.349541283816 118.55602198 194.21839578 H 6 4 3 1.003587805728 123.31404829 8.09225194 H 6 4 3 1.005635331798 118.30985064 182.11560326 C 1 2 3 1.385169025535 122.29064917 180.10418772 C 9 1 2 1.369418220549 121.79802767 180.18722196 C 3 1 2 1.364352539671 118.53539868 179.08945251 N 11 3 1 1.349468128601 122.65679075 1.31439150 C 12 11 3 1.445745918134 121.23081655 181.94332146 H 11 3 1 1.081762069245 122.83720647 183.16041311 H 9 1 2 1.083775550216 120.31966147 0.06080352 H 10 9 1 1.078344414311 124.57683559 180.49293486 C 13 12 11 1.504456714595 113.52505422 240.09968927 H 13 12 11 1.094778975848 109.13744611 117.64457703 H 13 12 11 1.091434684982 107.32819594 1.87629646 C 17 13 12 1.387817341850 120.19800665 226.78961410 C 20 17 13 1.386124997585 120.62869104 181.63847490 C 21 20 17 1.384385566584 120.08613870 359.46092629 C 22 21 20 1.387039916562 119.64284902 0.18432475 C 23 22 21 1.383589926109 120.13692068 0.11682856 H 24 23 22 1.084602048174 119.69657558 180.18709024 H 20 17 13 1.084686615365 119.55811562 1.79881269 H 21 20 17 1.084105311047 119.77655941 180.30022958 H 22 21 20 1.083607402235 120.20856396 180.21907117 H 23 22 21 1.083668399326 120.09608173 180.23886265 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039532888831 0.00000000 0.00000000 C 1 2 0 2.712673284822 119.76320387 0.00000000 C 3 1 2 2.775670617810 119.36916749 1.33225198 O 4 3 1 2.332019155049 120.65291771 13.80989098 N 4 3 1 2.550263432833 118.55602198 194.21839578 H 6 4 3 1.896506104170 123.31404829 8.09225194 H 6 4 3 1.900375367693 118.30985064 182.11560326 C 1 2 3 2.617590107451 122.29064917 180.10418772 C 9 1 2 2.587825399640 121.79802767 180.18722196 C 3 1 2 2.578252650098 118.53539868 179.08945251 N 11 3 1 2.550125189511 122.65679075 1.31439150 C 12 11 3 2.732063844508 121.23081655 181.94332146 H 11 3 1 2.044234052936 122.83720647 183.16041311 H 9 1 2 2.048038980547 120.31966147 0.06080352 H 10 9 1 2.037775621091 124.57683559 180.49293486 C 13 12 11 2.843011170923 113.52505422 240.09968927 H 13 12 11 2.068832441527 109.13744611 117.64457703 H 13 12 11 2.062512647679 107.32819594 1.87629646 C 17 13 12 2.622594700003 120.19800665 226.78961410 C 20 17 13 2.619396632818 120.62869104 181.63847490 C 21 20 17 2.616109584598 120.08613870 359.46092629 C 22 21 20 2.621125579119 119.64284902 0.18432475 C 23 22 21 2.614606041999 120.13692068 0.11682856 H 24 23 22 2.049600835339 119.69657558 180.18709024 H 20 17 13 2.049760644169 119.55811562 1.79881269 H 21 20 17 2.048662138208 119.77655941 180.30022958 H 22 21 20 2.047721226913 120.20856396 180.21907117 H 23 22 21 2.047836494711 120.09608173 180.23886265 ************************************************************ * 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 ... 7.786e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33445 ( 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 ... 33445 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.09 (52.67%) Average number of basis functions per batch ... 303.35 (52.85%) Average number of large shells per batch ... 85.62 (71.30%) Average number of large basis fcns per batch ... 220.94 (72.83%) Maximum spatial batch extension ... 16.84, 14.81, 21.18 au Average spatial batch extension ... 0.41, 0.35, 0.47 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12210 ( 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 ... 12210 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.26 (54.94%) Average number of basis functions per batch ... 316.52 (55.14%) Average number of large shells per batch ... 90.96 (72.62%) Average number of large basis fcns per batch ... 235.56 (74.42%) Maximum spatial batch extension ... 16.10, 13.25, 22.48 au Average spatial batch extension ... 0.57, 0.46, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15423 ( 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 ... 15423 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.09 (54.43%) Average number of basis functions per batch ... 313.97 (54.70%) Average number of large shells per batch ... 89.58 (72.19%) Average number of large basis fcns per batch ... 231.09 (73.60%) Maximum spatial batch extension ... 14.46, 14.49, 19.52 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29140 ( 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 ... 29140 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.38 (52.80%) Average number of basis functions per batch ... 304.95 (53.13%) Average number of large shells per batch ... 86.40 (71.77%) Average number of large basis fcns per batch ... 223.10 (73.16%) Maximum spatial batch extension ... 16.13, 14.90, 16.98 au Average spatial batch extension ... 0.42, 0.36, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.606 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 962 GEPOL Volume ... 1746.6868 GEPOL Surface-area ... 909.0381 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7306187709 0.000000000000 0.00033100 0.00000251 0.0011176 0.001096968 1 -686.7306338348 -0.000015063897 0.00045159 0.00000453 0.0010059 0.000991407 2 -686.7306582288 -0.000024393936 0.00093825 0.00000745 0.0008047 0.000793215 3 -686.7306862697 -0.000028040930 0.00158845 0.00001167 0.0004828 0.000475218 *** 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 -686.73070222 -0.0000159515 0.000049 0.000049 0.000153 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73070224 -0.0000000178 0.000018 0.000207 0.000152 0.000001 6 -686.73070221 0.0000000310 0.000023 0.000187 0.000091 0.000000 7 -686.73070224 -0.0000000303 0.000007 0.000079 0.000043 0.000000 8 -686.73070226 -0.0000000266 0.000010 0.000113 0.000024 0.000000 9 -686.73070227 -0.0000000055 0.000005 0.000038 0.000013 0.000000 10 -686.73070228 -0.0000000121 0.000003 0.000005 0.000006 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127526 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127526 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4397 Average number of shells per batch ... 112.56 (49.37%) Average number of basis functions per batch ... 283.02 (49.31%) Average number of large shells per batch ... 78.74 (69.95%) Average number of large basis fcns per batch ... 201.03 (71.03%) Maximum spatial batch extension ... 14.79, 14.70, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000545730 Integrated number of electrons ... 113.000215236 Previous integrated no of electrons ... 112.992625333 Old exchange energy = -10.865471787 Eh New exchange energy = -10.865393787 Eh Exchange energy change after final integration = 0.000078000 Eh Total energy after final integration = -686.731169993 Eh Final COS-X integration done in = 13.993 sec Total Energy : -686.73116999 Eh -18686.90516 eV Last Energy change ... 1.9755e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758947 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008947 Total SCF time: 0 days 0 hours 1 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731169993278 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000028383 -0.000038854 0.000163668 2 H : -0.000112089 0.000092741 -0.000004088 3 C : -0.000076686 0.000639434 -0.000052167 4 C : 0.000196084 -0.001601274 0.000958483 5 O : 0.000139546 0.001387414 -0.000339915 6 N : -0.000439567 0.000740643 -0.000752743 7 H : -0.000323024 0.000003388 0.000136478 8 H : 0.000086849 0.000123867 0.000372629 9 C : -0.000299828 0.000101888 -0.000256797 10 C : 0.000171464 -0.000130831 0.000270464 11 C : -0.000303314 -0.000758806 -0.000052742 12 N : 0.000251940 0.000597651 0.000113040 13 C : 0.000125677 -0.000439989 -0.000138326 14 H : -0.000023419 0.000134683 0.000177115 15 H : -0.000104998 0.000005268 -0.000118504 16 H : -0.000035544 -0.000015073 -0.000091015 17 C : 0.000146606 0.000215511 0.000119331 18 H : -0.000049826 0.000091328 0.000206210 19 H : 0.000014474 0.000136976 0.000032014 20 C : 0.000090725 -0.000117570 -0.000132921 21 C : 0.000065961 -0.000078382 -0.000012507 22 C : -0.000122353 0.000002126 0.000089387 23 C : -0.000093239 0.000037944 0.000064634 24 C : 0.000074450 0.000141320 -0.000103123 25 H : -0.000027941 0.000030074 0.000107548 26 H : 0.000125000 0.000021746 0.000081173 27 H : 0.000033836 -0.000085357 0.000003103 28 H : -0.000038408 -0.000039693 0.000012067 29 H : -0.000050577 0.000030190 0.000046096 Difference to translation invariance: : -0.0005498170 0.0012283626 0.0008985920 Norm of the cartesian gradient ... 0.0031109250 RMS gradient ... 0.0003335262 MAX gradient ... 0.0016012736 ------- TIMINGS ------- Total SCF gradient time ... 25.726 sec One electron gradient .... 0.312 sec ( 1.2%) Prescreening matrices .... 0.243 sec ( 0.9%) RI-J Coulomb gradient .... 2.143 sec ( 8.3%) COSX gradient .... 14.104 sec ( 54.8%) XC gradient .... 6.060 sec ( 23.6%) CPCM gradient .... 2.096 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.032 sec ( 0.1%) Potential .... 2.064 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731169993 Eh Current gradient norm .... 0.003110925 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 .... 0.999711772 Lowest eigenvalues of augmented Hessian: -0.000004547 0.001384165 0.003419809 0.005613310 0.008494388 Length of the computed step .... 0.024014673 The final length of the internal step .... 0.024014673 Converting the step to cartesian space: Initial RMS(Int)= 0.0019874685 Transforming coordinates: Iter 0: RMS(Cart)= 0.0043509652 RMS(Int)= 0.0019866886 Iter 1: RMS(Cart)= 0.0000117275 RMS(Int)= 0.0000085201 Iter 2: RMS(Cart)= 0.0000000478 RMS(Int)= 0.0000000327 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000061491 0.0000050000 NO RMS gradient 0.0001682149 0.0001000000 NO MAX gradient 0.0013022579 0.0003000000 NO RMS step 0.0019874685 0.0020000000 YES MAX step 0.0124239635 0.0040000000 NO ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.71 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(H 1,C 0) 1.0793 -0.000028 0.0000 1.0793 2. B(C 2,C 0) 1.4355 -0.000077 0.0000 1.4355 3. B(C 3,C 2) 1.4688 -0.000096 -0.0001 1.4687 4. B(O 4,C 3) 1.2341 -0.001302 0.0001 1.2342 5. B(N 5,C 3) 1.3495 0.000737 0.0000 1.3496 6. B(H 6,N 5) 1.0036 -0.000239 0.0001 1.0037 7. B(H 7,N 5) 1.0056 -0.000283 0.0001 1.0057 8. B(C 8,C 0) 1.3852 -0.000229 -0.0001 1.3851 9. B(C 9,C 8) 1.3694 -0.000006 0.0001 1.3695 10. B(C 10,C 2) 1.3644 -0.000462 0.0000 1.3644 11. B(N 11,C 10) 1.3495 0.000363 -0.0001 1.3494 12. B(N 11,C 9) 1.3967 0.000084 0.0001 1.3967 13. B(C 12,N 11) 1.4457 -0.000142 -0.0000 1.4457 14. B(H 13,C 10) 1.0818 -0.000019 -0.0000 1.0817 15. B(H 14,C 8) 1.0838 -0.000088 0.0000 1.0838 16. B(H 15,C 9) 1.0783 -0.000080 0.0000 1.0784 17. B(C 16,C 12) 1.5045 0.000054 0.0001 1.5045 18. B(H 17,C 12) 1.0948 0.000159 -0.0000 1.0948 19. B(H 18,C 12) 1.0914 0.000073 -0.0000 1.0914 20. B(C 19,C 16) 1.3878 -0.000102 -0.0000 1.3878 21. B(C 20,C 19) 1.3861 -0.000158 0.0000 1.3862 22. B(C 21,C 20) 1.3844 -0.000187 -0.0000 1.3844 23. B(C 22,C 21) 1.3870 -0.000097 0.0000 1.3871 24. B(C 23,C 22) 1.3836 -0.000172 0.0000 1.3836 25. B(C 23,C 16) 1.3901 -0.000069 -0.0000 1.3901 26. B(H 24,C 23) 1.0846 -0.000039 -0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000025 -0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000052 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000056 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000053 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.76 -0.000008 0.00 119.76 32. A(C 2,C 0,C 8) 117.95 -0.000023 0.00 117.95 33. A(H 1,C 0,C 8) 122.29 0.000031 0.02 122.31 34. A(C 0,C 2,C 10) 118.54 -0.000009 -0.00 118.53 35. A(C 0,C 2,C 3) 119.37 -0.000205 0.02 119.38 36. A(C 3,C 2,C 10) 122.06 0.000213 -0.01 122.04 37. A(C 2,C 3,O 4) 120.65 0.000180 0.01 120.66 38. A(O 4,C 3,N 5) 120.79 -0.000525 0.01 120.80 39. A(C 2,C 3,N 5) 118.56 0.000346 -0.02 118.54 40. A(C 3,N 5,H 7) 118.31 -0.000324 0.00 118.31 41. A(C 3,N 5,H 6) 123.31 0.000289 -0.04 123.27 42. A(H 6,N 5,H 7) 118.12 0.000046 -0.04 118.08 43. A(C 0,C 8,H 14) 120.32 -0.000150 0.01 120.33 44. A(C 9,C 8,H 14) 117.88 -0.000045 -0.00 117.88 45. A(C 0,C 8,C 9) 121.80 0.000195 -0.01 121.79 46. A(C 8,C 9,N 11) 119.21 -0.000144 -0.00 119.21 47. A(N 11,C 9,H 15) 116.21 0.000027 -0.01 116.20 48. A(C 8,C 9,H 15) 124.58 0.000116 0.02 124.59 49. A(C 2,C 10,N 11) 122.66 0.000166 -0.01 122.64 50. A(N 11,C 10,H 13) 114.48 -0.000149 0.00 114.49 51. A(C 2,C 10,H 13) 122.84 -0.000017 0.01 122.84 52. A(C 10,N 11,C 12) 121.23 0.000033 0.02 121.25 53. A(C 9,N 11,C 12) 118.87 0.000151 -0.03 118.84 54. A(C 9,N 11,C 10) 119.84 -0.000185 0.02 119.86 55. A(H 17,C 12,H 18) 107.12 0.000003 0.01 107.14 56. A(C 16,C 12,H 18) 110.00 -0.000100 0.01 110.01 57. A(N 11,C 12,H 18) 107.33 -0.000051 0.02 107.35 58. A(C 16,C 12,H 17) 109.51 -0.000070 -0.00 109.51 59. A(N 11,C 12,H 17) 109.14 -0.000080 -0.02 109.11 60. A(N 11,C 12,C 16) 113.53 0.000284 -0.01 113.52 61. A(C 12,C 16,C 19) 120.20 0.000049 -0.01 120.18 62. A(C 19,C 16,C 23) 118.92 -0.000009 0.01 118.93 63. A(C 12,C 16,C 23) 120.87 -0.000040 0.01 120.88 64. A(C 20,C 19,H 25) 119.81 -0.000079 0.00 119.82 65. A(C 16,C 19,H 25) 119.56 0.000058 0.00 119.56 66. A(C 16,C 19,C 20) 120.63 0.000020 -0.01 120.62 67. A(C 21,C 20,H 26) 120.13 0.000028 0.00 120.14 68. A(C 19,C 20,H 26) 119.78 -0.000002 -0.00 119.77 69. A(C 19,C 20,C 21) 120.09 -0.000026 0.00 120.09 70. A(C 22,C 21,H 27) 120.15 -0.000016 0.00 120.15 71. A(C 20,C 21,H 27) 120.21 -0.000027 -0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000043 0.00 119.64 73. A(C 23,C 22,H 28) 119.77 0.000007 -0.00 119.77 74. A(C 21,C 22,H 28) 120.10 -0.000002 0.00 120.10 75. A(C 21,C 22,C 23) 120.14 -0.000005 0.00 120.14 76. A(C 22,C 23,H 24) 119.70 0.000061 0.00 119.70 77. A(C 16,C 23,H 24) 119.72 -0.000038 0.00 119.72 78. A(C 16,C 23,C 22) 120.58 -0.000023 -0.01 120.58 79. D(C 10,C 2,C 0,C 8) -1.01 -0.000008 0.02 -0.99 80. D(C 3,C 2,C 0,C 8) -178.77 0.000011 -0.01 -178.78 81. D(C 3,C 2,C 0,H 1) 1.33 0.000000 0.06 1.39 82. D(C 10,C 2,C 0,H 1) 179.09 -0.000018 0.09 179.18 83. D(N 5,C 3,C 2,C 10) 16.54 -0.000087 -0.06 16.49 84. D(O 4,C 3,C 2,C 10) -163.87 -0.000008 0.03 -163.84 85. D(N 5,C 3,C 2,C 0) -165.78 -0.000112 -0.03 -165.81 86. D(O 4,C 3,C 2,C 0) 13.81 -0.000033 0.06 13.87 87. D(H 7,N 5,C 3,O 4) 2.52 0.000007 -0.52 2.00 88. D(H 6,N 5,C 3,O 4) -171.50 -0.000116 0.63 -170.87 89. D(H 7,N 5,C 3,C 2) -177.88 0.000090 -0.43 -178.32 90. D(H 6,N 5,C 3,C 2) 8.09 -0.000034 0.71 8.80 91. D(C 9,C 8,C 0,C 2) 0.29 0.000013 0.00 0.29 92. D(C 9,C 8,C 0,H 1) -179.81 0.000023 -0.06 -179.88 93. D(H 14,C 8,C 0,H 1) 0.06 0.000018 -0.08 -0.02 94. D(H 14,C 8,C 0,C 2) -179.84 0.000008 -0.02 -179.85 95. D(H 15,C 9,C 8,H 14) 0.62 0.000014 -0.04 0.57 96. D(N 11,C 9,C 8,H 14) -179.69 -0.000014 0.01 -179.69 97. D(N 11,C 9,C 8,C 0) 0.18 -0.000019 -0.01 0.17 98. D(H 15,C 9,C 8,C 0) -179.51 0.000009 -0.06 -179.57 99. D(H 13,C 10,C 2,C 3) 0.85 0.000019 0.03 0.88 100. D(H 13,C 10,C 2,C 0) -176.84 0.000049 -0.00 -176.84 101. D(N 11,C 10,C 2,C 3) 179.01 -0.000019 0.00 179.01 102. D(N 11,C 10,C 2,C 0) 1.31 0.000010 -0.03 1.29 103. D(C 9,N 11,C 10,H 13) 177.45 -0.000049 -0.00 177.44 104. D(C 9,N 11,C 10,C 2) -0.85 -0.000015 0.02 -0.82 105. D(C 12,N 11,C 9,H 15) -2.94 -0.000041 0.14 -2.80 106. D(C 12,N 11,C 9,C 8) 177.34 -0.000016 0.09 177.44 107. D(C 10,N 11,C 9,H 15) 179.78 -0.000007 0.05 179.83 108. D(C 12,N 11,C 10,C 2) -178.06 0.000017 -0.07 -178.12 109. D(C 10,N 11,C 9,C 8) 0.07 0.000018 -0.00 0.07 110. D(C 12,N 11,C 10,H 13) 0.24 -0.000017 -0.09 0.14 111. D(H 18,C 12,N 11,C 10) 1.88 -0.000052 0.17 2.05 112. D(H 18,C 12,N 11,C 9) -175.36 -0.000012 0.07 -175.29 113. D(H 17,C 12,N 11,C 10) 117.64 -0.000117 0.18 117.82 114. D(H 17,C 12,N 11,C 9) -59.59 -0.000077 0.08 -59.51 115. D(C 16,C 12,N 11,C 10) -119.90 -0.000071 0.15 -119.75 116. D(C 16,C 12,N 11,C 9) 62.86 -0.000031 0.06 62.92 117. D(C 23,C 16,C 12,H 18) -72.41 -0.000059 -0.24 -72.65 118. D(C 23,C 16,C 12,H 17) 170.12 0.000038 -0.25 169.86 119. D(C 23,C 16,C 12,N 11) 47.87 -0.000004 -0.21 47.65 120. D(C 19,C 16,C 12,H 18) 106.51 -0.000057 -0.24 106.27 121. D(C 19,C 16,C 12,H 17) -10.96 0.000041 -0.26 -11.22 122. D(C 19,C 16,C 12,N 11) -133.21 -0.000001 -0.22 -133.43 123. D(H 25,C 19,C 16,C 23) -179.26 -0.000003 -0.00 -179.26 124. D(H 25,C 19,C 16,C 12) 1.80 -0.000005 0.00 1.80 125. D(C 20,C 19,C 16,C 23) 0.58 0.000000 -0.01 0.57 126. D(C 20,C 19,C 16,C 12) -178.36 -0.000002 -0.01 -178.37 127. D(H 26,C 20,C 19,H 25) 0.14 0.000004 -0.01 0.13 128. D(H 26,C 20,C 19,C 16) -179.70 0.000000 0.00 -179.70 129. D(C 21,C 20,C 19,H 25) 179.30 0.000006 -0.01 179.29 130. D(C 21,C 20,C 19,C 16) -0.54 0.000003 -0.00 -0.54 131. D(H 27,C 21,C 20,H 26) -0.62 0.000009 0.01 -0.61 132. D(H 27,C 21,C 20,C 19) -179.78 0.000007 0.01 -179.77 133. D(C 22,C 21,C 20,H 26) 179.34 -0.000006 0.01 179.36 134. D(C 22,C 21,C 20,C 19) 0.18 -0.000008 0.02 0.20 135. D(H 28,C 22,C 21,H 27) 0.20 0.000013 -0.01 0.19 136. D(H 28,C 22,C 21,C 20) -179.76 0.000028 -0.02 -179.78 137. D(C 23,C 22,C 21,H 27) -179.92 -0.000004 -0.01 -179.93 138. D(C 23,C 22,C 21,C 20) 0.12 0.000011 -0.02 0.10 139. D(H 24,C 23,C 16,C 12) -1.60 -0.000034 0.03 -1.57 140. D(C 22,C 23,C 16,C 19) -0.28 0.000003 0.01 -0.26 141. D(C 22,C 23,C 16,C 12) 178.66 0.000006 0.01 178.67 142. D(H 24,C 23,C 22,H 28) 0.07 0.000016 -0.02 0.05 143. D(H 24,C 23,C 22,C 21) -179.81 0.000032 -0.02 -179.83 144. D(C 16,C 23,C 22,H 28) 179.81 -0.000025 0.00 179.81 145. D(C 16,C 23,C 22,C 21) -0.07 -0.000008 -0.00 -0.07 146. D(H 24,C 23,C 16,C 19) 179.47 -0.000037 0.03 179.50 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 41 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.062515 0.257317 0.448927 H -0.181045 -0.793506 0.412442 C -0.720542 1.196642 -0.302942 C -1.864132 0.715454 -1.088980 O -2.313236 -0.421001 -0.915920 N -2.407666 1.540795 -2.008098 H -1.995456 2.416484 -2.273785 H -3.206624 1.217300 -2.526267 C 1.118375 0.746633 1.200132 C 1.416753 2.082578 1.240863 C -0.401467 2.520944 -0.225363 N 0.634332 2.978316 0.508604 C 0.921232 4.392245 0.601419 H -0.974200 3.292470 -0.722196 H 1.736293 0.071406 1.780529 H 2.230432 2.511277 1.803876 C 2.287373 4.762412 0.091280 H 0.821784 4.710494 1.644159 H 0.154213 4.918110 0.030189 C 3.103651 5.606066 0.831508 C 4.350314 5.979894 0.354528 C 4.798133 5.503125 -0.865581 C 3.991220 4.653929 -1.608327 C 2.744709 4.287544 -1.132520 H 2.120735 3.620953 -1.717872 H 2.761985 5.972963 1.793364 H 4.978685 6.635692 0.946459 H 5.773938 5.791097 -1.238547 H 4.335906 4.273508 -2.562699 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.118137 0.486259 0.848348 1 H 1.0000 0 1.008 -0.342125 -1.499509 0.779402 2 C 6.0000 0 12.011 -1.361627 2.261325 -0.572478 3 C 6.0000 0 12.011 -3.522700 1.352012 -2.057874 4 O 8.0000 0 15.999 -4.371383 -0.795577 -1.730839 5 N 7.0000 0 14.007 -4.549829 2.911680 -3.794756 6 H 1.0000 0 1.008 -3.770865 4.566494 -4.296830 7 H 1.0000 0 1.008 -6.059642 2.300364 -4.773953 8 C 6.0000 0 12.011 2.113423 1.410931 2.267920 9 C 6.0000 0 12.011 2.677276 3.935502 2.344891 10 C 6.0000 0 12.011 -0.758663 4.763893 -0.425875 11 N 7.0000 0 14.007 1.198714 5.628201 0.961122 12 C 6.0000 0 12.011 1.740876 8.300141 1.136518 13 H 1.0000 0 1.008 -1.840972 6.221867 -1.364753 14 H 1.0000 0 1.008 3.281119 0.134938 3.364713 15 H 1.0000 0 1.008 4.214905 4.745626 3.408832 16 C 6.0000 0 12.011 4.322509 8.999654 0.172494 17 H 1.0000 0 1.008 1.552946 8.901543 3.107010 18 H 1.0000 0 1.008 0.291420 9.293881 0.057049 19 C 6.0000 0 12.011 5.865050 10.593929 1.571322 20 C 6.0000 0 12.011 8.220902 11.300361 0.669961 21 C 6.0000 0 12.011 9.067158 10.399399 -1.635712 22 C 6.0000 0 12.011 7.542313 8.794652 -3.039298 23 C 6.0000 0 12.011 5.186749 8.102284 -2.140153 24 H 1.0000 0 1.008 4.007607 6.842610 -3.246307 25 H 1.0000 0 1.008 5.219394 11.287264 3.388967 26 H 1.0000 0 1.008 9.408351 12.539640 1.788548 27 H 1.0000 0 1.008 10.911162 10.943587 -2.340514 28 H 1.0000 0 1.008 8.193675 8.075761 -4.842799 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079297253491 0.00000000 0.00000000 C 1 2 0 1.435554199400 119.75330430 0.00000000 C 3 1 2 1.468739317923 119.38298038 1.38885501 O 4 3 1 1.234169118727 120.66178371 13.86907866 N 4 3 1 1.349590721414 118.53534831 194.19143473 H 6 4 3 1.003662386784 123.26054610 8.80375805 H 6 4 3 1.005724886688 118.30179724 181.68216498 C 1 2 3 1.385127784906 122.29635369 180.17388365 C 9 1 2 1.369466487408 121.79170466 180.12053172 C 3 1 2 1.364405839221 118.53878694 179.17437103 N 11 3 1 1.349361465189 122.64502799 1.28313547 C 12 11 3 1.445725788390 121.24862137 181.87215254 H 11 3 1 1.081720743950 122.84319246 183.15633473 H 9 1 2 1.083796707616 120.32822413 359.97475657 H 10 9 1 1.078350144407 124.59354543 180.43004069 C 13 12 11 1.504529176132 113.51875273 240.25142141 H 13 12 11 1.094750444945 109.11307997 117.82373859 H 13 12 11 1.091400991919 107.34721880 2.04422250 C 17 13 12 1.387803634301 120.18483371 226.57245754 C 20 17 13 1.386155149506 120.62359957 181.62859829 C 21 20 17 1.384383436983 120.08735808 359.45727266 C 22 21 20 1.387052110688 119.64383321 0.20193433 C 23 22 21 1.383625556459 120.13710956 0.10159469 H 24 23 22 1.084584719478 119.69961663 180.16866171 H 20 17 13 1.084673648807 119.56039618 1.79970501 H 21 20 17 1.084114043873 119.77169269 180.30033900 H 22 21 20 1.083617430473 120.20642842 180.23407798 H 23 22 21 1.083675658821 120.09767950 180.22152006 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039576226191 0.00000000 0.00000000 C 1 2 0 2.712804287266 119.75330430 0.00000000 C 3 1 2 2.775515072997 119.38298038 1.38885501 O 4 3 1 2.332241637337 120.66178371 13.86907866 N 4 3 1 2.550356856353 118.53534831 194.19143473 H 6 4 3 1.896647041940 123.26054610 8.80375805 H 6 4 3 1.900544601910 118.30179724 181.68216498 C 1 2 3 2.617512173957 122.29635369 180.17388365 C 9 1 2 2.587916610783 121.79170466 180.12053172 C 3 1 2 2.578353371652 118.53878694 179.17437103 N 11 3 1 2.549923624875 122.64502799 1.28313547 C 12 11 3 2.732025804805 121.24862137 181.87215254 H 11 3 1 2.044155959446 122.84319246 183.15633473 H 9 1 2 2.048078962239 120.32822413 359.97475657 H 10 9 1 2.037786449403 124.59354543 180.43004069 C 13 12 11 2.843148103384 113.51875273 240.25142141 H 13 12 11 2.068778525934 109.11307997 117.82373859 H 13 12 11 2.062448977017 107.34721880 2.04422250 C 17 13 12 2.622568796490 120.18483371 226.57245754 C 20 17 13 2.619453611690 120.62359957 181.62859829 C 21 20 17 2.616105560235 120.08735808 359.45727266 C 22 21 20 2.621148622679 119.64383321 0.20193433 C 23 22 21 2.614673373601 120.13710956 0.10159469 H 24 23 22 2.049568088850 119.69961663 180.16866171 H 20 17 13 2.049736140926 119.56039618 1.79970501 H 21 20 17 2.048678640857 119.77169269 180.30033900 H 22 21 20 2.047740177537 120.20642842 180.23407798 H 23 22 21 2.047850213168 120.09767950 180.22152006 ************************************************************ * 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 ... 7.786e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33445 ( 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 ... 33445 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.42 (52.82%) Average number of basis functions per batch ... 304.04 (52.97%) Average number of large shells per batch ... 85.78 (71.24%) Average number of large basis fcns per batch ... 221.41 (72.82%) Maximum spatial batch extension ... 16.84, 14.81, 21.18 au Average spatial batch extension ... 0.41, 0.35, 0.48 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12210 ( 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 ... 12210 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.37 (54.99%) Average number of basis functions per batch ... 316.70 (55.17%) Average number of large shells per batch ... 91.00 (72.58%) Average number of large basis fcns per batch ... 235.74 (74.44%) Maximum spatial batch extension ... 16.10, 13.25, 22.48 au Average spatial batch extension ... 0.57, 0.46, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15423 ( 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 ... 15423 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.06 (54.41%) Average number of basis functions per batch ... 313.82 (54.67%) Average number of large shells per batch ... 89.52 (72.15%) Average number of large basis fcns per batch ... 230.85 (73.56%) Maximum spatial batch extension ... 14.46, 14.49, 19.52 au Average spatial batch extension ... 0.54, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29138 ( 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 ... 29138 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.95 (53.05%) Average number of basis functions per batch ... 306.15 (53.34%) Average number of large shells per batch ... 86.80 (71.77%) Average number of large basis fcns per batch ... 224.27 (73.25%) Maximum spatial batch extension ... 16.13, 14.90, 18.09 au Average spatial batch extension ... 0.44, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.631 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 945 GEPOL Volume ... 1749.1859 GEPOL Surface-area ... 908.2031 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7305965649 0.000000000000 0.00028558 0.00000192 0.0005161 0.000690182 1 -686.7306024329 -0.000005868077 0.00051769 0.00000362 0.0004648 0.000623170 2 -686.7306118170 -0.000009384053 0.00085253 0.00000575 0.0003719 0.000499881 *** 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 -686.73062271 -0.0000108940 0.000223 0.000223 0.001354 0.000009 *** Restarting incremental Fock matrix formation *** 4 -686.73062886 -0.0000061508 0.000007 0.000114 0.000022 0.000000 5 -686.73062883 0.0000000275 0.000010 0.000047 0.000021 0.000000 6 -686.73062882 0.0000000150 0.000003 0.000053 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127524 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127524 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4397 Average number of shells per batch ... 112.45 (49.32%) Average number of basis functions per batch ... 282.75 (49.26%) Average number of large shells per batch ... 78.57 (69.87%) Average number of large basis fcns per batch ... 200.58 (70.94%) Maximum spatial batch extension ... 17.69, 14.69, 22.19 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000546818 Integrated number of electrons ... 113.000209628 Previous integrated no of electrons ... 112.992750669 Old exchange energy = -10.865444706 Eh New exchange energy = -10.865369546 Eh Exchange energy change after final integration = 0.000075160 Eh Total energy after final integration = -686.731100476 Eh Final COS-X integration done in = 13.992 sec Total Energy : -686.73110048 Eh -18686.90327 eV Last Energy change ... 1.7108e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7810e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758947 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008947 Total SCF time: 0 days 0 hours 1 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731100476287 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000043163 -0.000056964 0.000220384 2 H : -0.000110025 0.000081967 -0.000031207 3 C : -0.000125449 0.000625947 -0.000032594 4 C : 0.000273377 -0.001389773 0.000881897 5 O : 0.000057951 0.001186655 -0.000310251 6 N : -0.000400818 0.000731670 -0.000643679 7 H : -0.000157093 0.000074658 0.000055607 8 H : 0.000036611 0.000129829 0.000327013 9 C : -0.000311991 0.000092451 -0.000309342 10 C : 0.000251076 -0.000162093 0.000308025 11 C : -0.000422333 -0.000708229 -0.000044373 12 N : 0.000170304 0.000555600 0.000109686 13 C : 0.000086896 -0.000370785 -0.000164490 14 H : -0.000003489 0.000104667 0.000201761 15 H : -0.000093462 0.000005057 -0.000097542 16 H : -0.000072324 0.000055872 -0.000084108 17 C : 0.000183682 0.000210084 0.000113190 18 H : -0.000015023 0.000013133 0.000227061 19 H : 0.000040676 0.000138660 0.000031039 20 C : 0.000041967 -0.000101620 -0.000108281 21 C : 0.000086081 -0.000079972 -0.000043292 22 C : -0.000115349 0.000011180 0.000100611 23 C : -0.000075050 0.000036059 0.000053243 24 C : 0.000047451 0.000104126 -0.000094975 25 H : -0.000037936 0.000047004 0.000106851 26 H : 0.000125903 0.000013989 0.000073939 27 H : 0.000030179 -0.000079196 0.000010725 28 H : -0.000027531 -0.000041259 0.000013806 29 H : -0.000051740 0.000029680 0.000037303 Difference to translation invariance: : -0.0005442946 0.0012583976 0.0009080079 Norm of the cartesian gradient ... 0.0028334375 RMS gradient ... 0.0003037764 MAX gradient ... 0.0013897732 ------- TIMINGS ------- Total SCF gradient time ... 25.932 sec One electron gradient .... 0.313 sec ( 1.2%) Prescreening matrices .... 0.249 sec ( 1.0%) RI-J Coulomb gradient .... 2.212 sec ( 8.5%) COSX gradient .... 14.210 sec ( 54.8%) XC gradient .... 6.110 sec ( 23.6%) CPCM gradient .... 2.071 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.040 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731100476 Eh Current gradient norm .... 0.002833438 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 .... 0.999421054 Lowest eigenvalues of augmented Hessian: -0.000004496 0.001204941 0.002859979 0.005503112 0.008283979 Length of the computed step .... 0.034042606 The final length of the internal step .... 0.034042606 Converting the step to cartesian space: Initial RMS(Int)= 0.0028173861 Transforming coordinates: Iter 0: RMS(Cart)= 0.0039213573 RMS(Int)= 0.0028145453 Iter 1: RMS(Cart)= 0.0000252990 RMS(Int)= 0.0000167643 Iter 2: RMS(Cart)= 0.0000001109 RMS(Int)= 0.0000000955 Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000014 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000695170 0.0000050000 NO RMS gradient 0.0001489948 0.0001000000 NO MAX gradient 0.0010799164 0.0003000000 NO RMS step 0.0028173861 0.0020000000 NO MAX step 0.0178141298 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 1.02 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(H 1,C 0) 1.0793 -0.000016 0.0000 1.0793 2. B(C 2,C 0) 1.4356 -0.000021 -0.0001 1.4354 3. B(C 3,C 2) 1.4687 -0.000208 0.0002 1.4690 4. B(O 4,C 3) 1.2342 -0.001080 0.0001 1.2342 5. B(N 5,C 3) 1.3496 0.000714 -0.0002 1.3494 6. B(H 6,N 5) 1.0037 -0.000094 -0.0000 1.0036 7. B(H 7,N 5) 1.0057 -0.000222 0.0001 1.0058 8. B(C 8,C 0) 1.3851 -0.000173 0.0001 1.3852 9. B(C 9,C 8) 1.3695 0.000055 -0.0001 1.3694 10. B(C 10,C 2) 1.3644 -0.000555 0.0001 1.3645 11. B(N 11,C 10) 1.3494 0.000253 -0.0000 1.3493 12. B(N 11,C 9) 1.3967 0.000098 0.0000 1.3967 13. B(C 12,N 11) 1.4457 -0.000158 -0.0000 1.4457 14. B(H 13,C 10) 1.0817 -0.000065 0.0000 1.0818 15. B(H 14,C 8) 1.0838 -0.000067 0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000075 0.0000 1.0784 17. B(C 16,C 12) 1.5045 0.000057 0.0000 1.5046 18. B(H 17,C 12) 1.0948 0.000153 -0.0001 1.0947 19. B(H 18,C 12) 1.0914 0.000055 -0.0000 1.0914 20. B(C 19,C 16) 1.3878 -0.000121 0.0000 1.3878 21. B(C 20,C 19) 1.3862 -0.000113 0.0000 1.3862 22. B(C 21,C 20) 1.3844 -0.000171 0.0000 1.3844 23. B(C 22,C 21) 1.3871 -0.000087 -0.0000 1.3870 24. B(C 23,C 22) 1.3836 -0.000159 0.0000 1.3837 25. B(C 23,C 16) 1.3901 -0.000064 -0.0001 1.3900 26. B(H 24,C 23) 1.0846 -0.000040 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000013 -0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000049 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000047 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000042 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 0.000009 0.00 119.75 32. A(C 2,C 0,C 8) 117.95 -0.000077 0.01 117.96 33. A(H 1,C 0,C 8) 122.30 0.000068 0.01 122.30 34. A(C 0,C 2,C 10) 118.54 0.000030 0.01 118.55 35. A(C 0,C 2,C 3) 119.38 0.000078 -0.02 119.36 36. A(C 3,C 2,C 10) 122.04 -0.000107 0.01 122.05 37. A(C 2,C 3,O 4) 120.66 0.000344 -0.01 120.65 38. A(O 4,C 3,N 5) 120.80 -0.000359 0.03 120.83 39. A(C 2,C 3,N 5) 118.54 0.000015 -0.01 118.52 40. A(C 3,N 5,H 7) 118.30 -0.000257 0.03 118.33 41. A(C 3,N 5,H 6) 123.26 0.000192 -0.09 123.17 42. A(H 6,N 5,H 7) 118.07 0.000068 -0.03 118.03 43. A(C 0,C 8,H 14) 120.33 -0.000131 0.01 120.34 44. A(C 9,C 8,H 14) 117.88 -0.000055 0.01 117.89 45. A(C 0,C 8,C 9) 121.79 0.000187 -0.02 121.77 46. A(C 8,C 9,N 11) 119.21 -0.000175 0.02 119.23 47. A(N 11,C 9,H 15) 116.20 -0.000029 -0.00 116.19 48. A(C 8,C 9,H 15) 124.59 0.000204 -0.01 124.58 49. A(C 2,C 10,N 11) 122.65 0.000181 -0.02 122.63 50. A(N 11,C 10,H 13) 114.49 -0.000155 0.02 114.50 51. A(C 2,C 10,H 13) 122.84 -0.000026 0.01 122.85 52. A(C 10,N 11,C 12) 121.25 -0.000025 0.03 121.28 53. A(C 9,N 11,C 12) 118.84 0.000172 -0.03 118.81 54. A(C 9,N 11,C 10) 119.86 -0.000147 0.01 119.86 55. A(H 17,C 12,H 18) 107.13 0.000030 -0.01 107.13 56. A(C 16,C 12,H 18) 110.01 -0.000174 0.01 110.02 57. A(N 11,C 12,H 18) 107.35 -0.000018 0.01 107.36 58. A(C 16,C 12,H 17) 109.51 0.000020 -0.02 109.49 59. A(N 11,C 12,H 17) 109.11 -0.000127 0.01 109.12 60. A(N 11,C 12,C 16) 113.52 0.000257 -0.01 113.51 61. A(C 12,C 16,C 19) 120.18 0.000143 -0.02 120.16 62. A(C 19,C 16,C 23) 118.93 0.000010 0.00 118.93 63. A(C 12,C 16,C 23) 120.88 -0.000154 0.02 120.90 64. A(C 20,C 19,H 25) 119.82 -0.000060 0.00 119.82 65. A(C 16,C 19,H 25) 119.56 0.000070 -0.00 119.56 66. A(C 16,C 19,C 20) 120.62 -0.000010 -0.00 120.62 67. A(C 21,C 20,H 26) 120.14 0.000023 0.00 120.14 68. A(C 19,C 20,H 26) 119.77 -0.000014 -0.00 119.77 69. A(C 19,C 20,C 21) 120.09 -0.000009 -0.00 120.09 70. A(C 22,C 21,H 27) 120.15 -0.000018 0.00 120.15 71. A(C 20,C 21,H 27) 120.21 -0.000021 -0.00 120.20 72. A(C 20,C 21,C 22) 119.64 0.000039 -0.00 119.64 73. A(C 23,C 22,H 28) 119.77 0.000008 -0.00 119.76 74. A(C 21,C 22,H 28) 120.10 0.000012 0.00 120.10 75. A(C 21,C 22,C 23) 120.14 -0.000020 0.00 120.14 76. A(C 22,C 23,H 24) 119.70 0.000063 -0.00 119.70 77. A(C 16,C 23,H 24) 119.72 -0.000053 0.01 119.73 78. A(C 16,C 23,C 22) 120.58 -0.000010 -0.00 120.57 79. D(C 10,C 2,C 0,C 8) -0.99 -0.000058 0.10 -0.90 80. D(C 3,C 2,C 0,C 8) -178.78 -0.000082 0.11 -178.67 81. D(C 3,C 2,C 0,H 1) 1.39 -0.000040 0.10 1.49 82. D(C 10,C 2,C 0,H 1) 179.17 -0.000015 0.09 179.27 83. D(N 5,C 3,C 2,C 10) 16.49 -0.000002 -0.17 16.31 84. D(O 4,C 3,C 2,C 10) -163.84 0.000034 -0.04 -163.88 85. D(N 5,C 3,C 2,C 0) -165.81 0.000026 -0.18 -165.99 86. D(O 4,C 3,C 2,C 0) 13.87 0.000063 -0.05 13.82 87. D(H 7,N 5,C 3,O 4) 2.00 0.000032 -0.96 1.05 88. D(H 6,N 5,C 3,O 4) -170.87 -0.000006 0.89 -169.98 89. D(H 7,N 5,C 3,C 2) -178.32 0.000071 -0.83 -179.15 90. D(H 6,N 5,C 3,C 2) 8.80 0.000033 1.02 9.82 91. D(C 9,C 8,C 0,C 2) 0.29 0.000021 -0.04 0.25 92. D(C 9,C 8,C 0,H 1) -179.88 -0.000023 -0.03 -179.91 93. D(H 14,C 8,C 0,H 1) -0.03 -0.000015 -0.03 -0.06 94. D(H 14,C 8,C 0,C 2) -179.85 0.000030 -0.04 -179.90 95. D(H 15,C 9,C 8,H 14) 0.57 -0.000000 0.01 0.59 96. D(N 11,C 9,C 8,H 14) -179.69 -0.000003 -0.02 -179.71 97. D(N 11,C 9,C 8,C 0) 0.17 0.000005 -0.03 0.14 98. D(H 15,C 9,C 8,C 0) -179.57 0.000009 0.01 -179.56 99. D(H 13,C 10,C 2,C 3) 0.88 0.000073 -0.12 0.76 100. D(H 13,C 10,C 2,C 0) -176.84 0.000044 -0.11 -176.96 101. D(N 11,C 10,C 2,C 3) 179.01 0.000102 -0.09 178.91 102. D(N 11,C 10,C 2,C 0) 1.28 0.000073 -0.08 1.20 103. D(C 9,N 11,C 10,H 13) 177.45 -0.000016 0.05 177.49 104. D(C 9,N 11,C 10,C 2) -0.83 -0.000044 0.02 -0.81 105. D(C 12,N 11,C 9,H 15) -2.80 -0.000006 0.02 -2.78 106. D(C 12,N 11,C 9,C 8) 177.44 -0.000003 0.05 177.49 107. D(C 10,N 11,C 9,H 15) 179.83 0.000000 0.01 179.84 108. D(C 12,N 11,C 10,C 2) -178.13 -0.000043 0.01 -178.12 109. D(C 10,N 11,C 9,C 8) 0.07 0.000003 0.04 0.11 110. D(C 12,N 11,C 10,H 13) 0.14 -0.000015 0.04 0.18 111. D(H 18,C 12,N 11,C 10) 2.04 0.000003 -0.04 2.01 112. D(H 18,C 12,N 11,C 9) -175.29 0.000012 -0.05 -175.34 113. D(H 17,C 12,N 11,C 10) 117.82 -0.000037 -0.03 117.79 114. D(H 17,C 12,N 11,C 9) -59.51 -0.000027 -0.05 -59.55 115. D(C 16,C 12,N 11,C 10) -119.75 0.000072 -0.05 -119.80 116. D(C 16,C 12,N 11,C 9) 62.92 0.000081 -0.07 62.85 117. D(C 23,C 16,C 12,H 18) -72.65 -0.000024 -0.19 -72.83 118. D(C 23,C 16,C 12,H 17) 169.86 0.000031 -0.17 169.69 119. D(C 23,C 16,C 12,N 11) 47.65 0.000002 -0.17 47.49 120. D(C 19,C 16,C 12,H 18) 106.27 -0.000048 -0.16 106.12 121. D(C 19,C 16,C 12,H 17) -11.22 0.000006 -0.15 -11.36 122. D(C 19,C 16,C 12,N 11) -133.43 -0.000022 -0.14 -133.56 123. D(H 25,C 19,C 16,C 23) -179.26 -0.000010 0.02 -179.24 124. D(H 25,C 19,C 16,C 12) 1.80 0.000016 -0.01 1.79 125. D(C 20,C 19,C 16,C 23) 0.57 0.000001 0.00 0.57 126. D(C 20,C 19,C 16,C 12) -178.37 0.000027 -0.02 -178.39 127. D(H 26,C 20,C 19,H 25) 0.13 0.000005 -0.01 0.12 128. D(H 26,C 20,C 19,C 16) -179.70 -0.000006 0.00 -179.70 129. D(C 21,C 20,C 19,H 25) 179.29 0.000013 -0.02 179.26 130. D(C 21,C 20,C 19,C 16) -0.54 0.000002 -0.01 -0.55 131. D(H 27,C 21,C 20,H 26) -0.61 0.000011 -0.01 -0.62 132. D(H 27,C 21,C 20,C 19) -179.77 0.000003 0.00 -179.76 133. D(C 22,C 21,C 20,H 26) 179.36 0.000000 0.00 179.36 134. D(C 22,C 21,C 20,C 19) 0.20 -0.000007 0.02 0.22 135. D(H 28,C 22,C 21,H 27) 0.19 0.000007 -0.01 0.18 136. D(H 28,C 22,C 21,C 20) -179.78 0.000017 -0.02 -179.80 137. D(C 23,C 22,C 21,H 27) -179.93 -0.000001 -0.01 -179.94 138. D(C 23,C 22,C 21,C 20) 0.10 0.000010 -0.02 0.08 139. D(H 24,C 23,C 16,C 12) -1.57 -0.000043 0.04 -1.53 140. D(C 22,C 23,C 16,C 19) -0.26 0.000001 -0.01 -0.27 141. D(C 22,C 23,C 16,C 12) 178.67 -0.000022 0.02 178.69 142. D(H 24,C 23,C 22,H 28) 0.05 0.000007 -0.00 0.04 143. D(H 24,C 23,C 22,C 21) -179.83 0.000015 -0.00 -179.84 144. D(C 16,C 23,C 22,H 28) 179.81 -0.000014 0.01 179.82 145. D(C 16,C 23,C 22,C 21) -0.07 -0.000006 0.01 -0.06 146. D(H 24,C 23,C 16,C 19) 179.50 -0.000020 0.01 179.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 42 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.063664 0.257766 0.446118 H -0.178913 -0.793245 0.408296 C -0.721330 1.197352 -0.303218 C -1.866863 0.715860 -1.086686 O -2.314235 -0.421310 -0.913315 N -2.415102 1.542774 -2.001313 H -1.996184 2.412721 -2.275131 H -3.207499 1.214346 -2.526600 C 1.120024 0.746985 1.196812 C 1.417178 2.083070 1.238417 C -0.402618 2.521889 -0.225700 N 0.633775 2.979033 0.507507 C 0.921179 4.392795 0.601208 H -0.975751 3.293356 -0.722244 H 1.739073 0.071706 1.775948 H 2.231239 2.511767 1.800940 C 2.287530 4.762648 0.091296 H 0.822250 4.710492 1.644091 H 0.154281 4.919489 0.030603 C 3.102638 5.607861 0.831093 C 4.349765 5.981285 0.354961 C 4.799256 5.502417 -0.863749 C 3.993405 4.651824 -1.606029 C 2.746427 4.285767 -1.131078 H 2.123342 3.618127 -1.716198 H 2.759759 5.976078 1.792001 H 4.977221 6.638267 0.946579 H 5.775451 5.790035 -1.236003 H 4.339247 4.269985 -2.559426 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.120307 0.487108 0.843040 1 H 1.0000 0 1.008 -0.338096 -1.499016 0.771568 2 C 6.0000 0 12.011 -1.363116 2.262667 -0.572998 3 C 6.0000 0 12.011 -3.527860 1.352780 -2.053539 4 O 8.0000 0 15.999 -4.373270 -0.796161 -1.725915 5 N 7.0000 0 14.007 -4.563881 2.915419 -3.781933 6 H 1.0000 0 1.008 -3.772241 4.559382 -4.299374 7 H 1.0000 0 1.008 -6.061294 2.294782 -4.774582 8 C 6.0000 0 12.011 2.116539 1.411596 2.261647 9 C 6.0000 0 12.011 2.678078 3.936432 2.340269 10 C 6.0000 0 12.011 -0.760838 4.765679 -0.426512 11 N 7.0000 0 14.007 1.197661 5.629556 0.959050 12 C 6.0000 0 12.011 1.740777 8.301180 1.136119 13 H 1.0000 0 1.008 -1.843901 6.223541 -1.364843 14 H 1.0000 0 1.008 3.286371 0.135505 3.356055 15 H 1.0000 0 1.008 4.216430 4.746552 3.403283 16 C 6.0000 0 12.011 4.322806 9.000101 0.172524 17 H 1.0000 0 1.008 1.553827 8.901540 3.106881 18 H 1.0000 0 1.008 0.291548 9.296487 0.057831 19 C 6.0000 0 12.011 5.863137 10.597321 1.570537 20 C 6.0000 0 12.011 8.219864 11.302990 0.670780 21 C 6.0000 0 12.011 9.069280 10.398062 -1.632249 22 C 6.0000 0 12.011 7.546441 8.790673 -3.034954 23 C 6.0000 0 12.011 5.189994 8.098926 -2.137427 24 H 1.0000 0 1.008 4.012536 6.837268 -3.243143 25 H 1.0000 0 1.008 5.215189 11.293150 3.386391 26 H 1.0000 0 1.008 9.405585 12.544506 1.788775 27 H 1.0000 0 1.008 10.914020 10.941581 -2.335708 28 H 1.0000 0 1.008 8.199989 8.069103 -4.836614 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079304486410 0.00000000 0.00000000 C 1 2 0 1.435457814659 119.74859107 0.00000000 C 3 1 2 1.468979971460 119.36150967 1.48726615 O 4 3 1 1.234243289028 120.64605107 13.81892142 N 4 3 1 1.349404566295 118.52000156 194.00986909 H 6 4 3 1.003632152588 123.12809060 9.82251129 H 6 4 3 1.005825212388 118.29139743 180.85591883 C 1 2 3 1.385198548957 122.29684007 180.16860600 C 9 1 2 1.369363257417 121.77231208 180.08658447 C 3 1 2 1.364545345064 118.55357155 179.26328742 N 11 3 1 1.349327692387 122.62424136 1.19713991 C 12 11 3 1.445719623938 121.27963385 181.87934731 H 11 3 1 1.081756705705 122.84912054 183.03972140 H 9 1 2 1.083798919660 120.33971781 359.93706280 H 10 9 1 1.078381869152 124.57868366 180.43921486 C 13 12 11 1.504565404625 113.51291092 240.19729992 H 13 12 11 1.094679109079 109.12221861 117.79193775 H 13 12 11 1.091389282654 107.35832114 2.00805570 C 17 13 12 1.387834528022 120.16022555 226.43364492 C 20 17 13 1.386171235533 120.62225840 181.60368876 C 21 20 17 1.384417498656 120.08617116 359.44954381 C 22 21 20 1.387041588588 119.64230949 0.21756378 C 23 22 21 1.383665630412 120.14135212 0.08315687 H 24 23 22 1.084593458715 119.69655184 180.16365112 H 20 17 13 1.084663265476 119.55919175 1.78931232 H 21 20 17 1.084130159588 119.76990330 180.30408293 H 22 21 20 1.083629419059 120.20449449 180.23764387 H 23 22 21 1.083685324318 120.09778073 180.20333894 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039589894427 0.00000000 0.00000000 C 1 2 0 2.712622146502 119.74859107 0.00000000 C 3 1 2 2.775969842274 119.36150967 1.48726615 O 4 3 1 2.332381798894 120.64605107 13.81892142 N 4 3 1 2.550005074161 118.52000156 194.00986909 H 6 4 3 1.896589907589 123.12809060 9.82251129 H 6 4 3 1.900734190006 118.29139743 180.85591883 C 1 2 3 2.617645898633 122.29684007 180.16860600 C 9 1 2 2.587721534372 121.77231208 180.08658447 C 3 1 2 2.578616999489 118.55357155 179.26328742 N 11 3 1 2.549859803528 122.62424136 1.19713991 C 12 11 3 2.732014155678 121.27963385 181.87934731 H 11 3 1 2.044223917315 122.84912054 183.03972140 H 9 1 2 2.048083142397 120.33971781 359.93706280 H 10 9 1 2.037846400484 124.57868366 180.43921486 C 13 12 11 2.843216565314 113.51291092 240.19729992 H 13 12 11 2.068643720685 109.12221861 117.79193775 H 13 12 11 2.062426849713 107.35832114 2.00805570 C 17 13 12 2.622627177161 120.16022555 226.43364492 C 20 17 13 2.619484009877 120.62225840 181.60368876 C 21 20 17 2.616169927467 120.08617116 359.44954381 C 22 21 20 2.621128738791 119.64230949 0.21756378 C 23 22 21 2.614749102397 120.14135212 0.08315687 H 24 23 22 2.049584603613 119.69655184 180.16365112 H 20 17 13 2.049716519275 119.55919175 1.78931232 H 21 20 17 2.048709095145 119.76990330 180.30408293 H 22 21 20 2.047762832681 120.20449449 180.23764387 H 23 22 21 2.047868478311 120.09778073 180.20333894 ************************************************************ * 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 ... 7.787e-06 Time for diagonalization ... 0.060 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33444 ( 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 ... 33444 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.13 (52.69%) Average number of basis functions per batch ... 303.25 (52.83%) Average number of large shells per batch ... 85.63 (71.28%) Average number of large basis fcns per batch ... 221.01 (72.88%) Maximum spatial batch extension ... 16.85, 14.41, 17.69 au Average spatial batch extension ... 0.39, 0.34, 0.44 au Time for grid setup = 0.179 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12211 ( 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 ... 12211 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.48 (55.04%) Average number of basis functions per batch ... 316.96 (55.22%) Average number of large shells per batch ... 91.04 (72.55%) Average number of large basis fcns per batch ... 235.70 (74.36%) Maximum spatial batch extension ... 16.09, 13.25, 22.49 au Average spatial batch extension ... 0.58, 0.45, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.06 (54.41%) Average number of basis functions per batch ... 314.06 (54.71%) Average number of large shells per batch ... 89.52 (72.15%) Average number of large basis fcns per batch ... 230.97 (73.54%) Maximum spatial batch extension ... 14.47, 14.49, 19.53 au Average spatial batch extension ... 0.54, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29138 ( 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 ... 29138 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.38 (52.80%) Average number of basis functions per batch ... 304.92 (53.12%) Average number of large shells per batch ... 86.23 (71.63%) Average number of large basis fcns per batch ... 222.80 (73.07%) Maximum spatial batch extension ... 16.14, 14.90, 16.97 au Average spatial batch extension ... 0.43, 0.37, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.612 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 944 GEPOL Volume ... 1749.1653 GEPOL Surface-area ... 908.4399 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7305909972 0.000000000000 0.00017563 0.00000248 0.0008052 0.000857570 1 -686.7306000926 -0.000009095430 0.00033910 0.00000445 0.0007256 0.000775003 2 -686.7306147911 -0.000014698527 0.00053976 0.00000728 0.0005802 0.000620239 3 -686.7306316390 -0.000016847831 0.00079889 0.00001089 0.0003476 0.000371412 *** 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 -686.73064114 -0.0000095047 0.000004 0.000004 0.000017 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127530 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127530 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.50 (49.34%) Average number of basis functions per batch ... 282.88 (49.28%) Average number of large shells per batch ... 78.62 (69.88%) Average number of large basis fcns per batch ... 200.68 (70.94%) Maximum spatial batch extension ... 14.79, 14.69, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000547778 Integrated number of electrons ... 113.000209677 Previous integrated no of electrons ... 112.992880268 Old exchange energy = -10.865429098 Eh New exchange energy = -10.865357416 Eh Exchange energy change after final integration = 0.000071682 Eh Total energy after final integration = -686.731117216 Eh Final COS-X integration done in = 13.910 sec Total Energy : -686.73111722 Eh -18686.90372 eV Last Energy change ... 2.4383e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758945 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008945 Total SCF time: 0 days 0 hours 1 min 9 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731117215688 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000008774 -0.000018549 0.000136584 2 H : -0.000097268 0.000073833 -0.000043932 3 C : -0.000022509 0.000565719 0.000066942 4 C : 0.000103794 -0.001123691 0.000609932 5 O : 0.000034229 0.001052935 -0.000246021 6 N : -0.000302097 0.000653735 -0.000406237 7 H : -0.000147122 -0.000021345 0.000087906 8 H : 0.000014221 0.000140220 0.000244204 9 C : -0.000229317 0.000120776 -0.000240899 10 C : 0.000166454 -0.000199968 0.000240005 11 C : -0.000377820 -0.000591739 -0.000043706 12 N : 0.000086863 0.000533703 0.000082719 13 C : 0.000089720 -0.000358232 -0.000050317 14 H : 0.000017017 0.000116588 0.000150019 15 H : -0.000093712 0.000004776 -0.000083419 16 H : -0.000048127 0.000054300 -0.000075898 17 C : 0.000203881 0.000194733 0.000046211 18 H : 0.000011518 0.000021797 0.000176178 19 H : 0.000050986 0.000147492 0.000052866 20 C : 0.000000155 -0.000085103 -0.000060499 21 C : 0.000097795 -0.000069105 -0.000057257 22 C : -0.000107068 -0.000008966 0.000091737 23 C : -0.000067341 0.000047761 0.000054124 24 C : 0.000036157 0.000074543 -0.000050640 25 H : -0.000043012 0.000048597 0.000088403 26 H : 0.000127188 0.000003956 0.000070787 27 H : 0.000033332 -0.000073517 0.000020598 28 H : -0.000019646 -0.000035491 0.000014910 29 H : -0.000056142 0.000031842 0.000028099 Difference to translation invariance: : -0.0005290966 0.0013016010 0.0009033992 Norm of the cartesian gradient ... 0.0023391175 RMS gradient ... 0.0002507797 MAX gradient ... 0.0011236912 ------- TIMINGS ------- Total SCF gradient time ... 25.813 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 0.9%) RI-J Coulomb gradient .... 2.148 sec ( 8.3%) COSX gradient .... 14.110 sec ( 54.7%) XC gradient .... 6.068 sec ( 23.5%) CPCM gradient .... 2.081 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.050 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731117216 Eh Current gradient norm .... 0.002339118 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 .... 0.999868258 Lowest eigenvalues of augmented Hessian: -0.000002154 0.001208730 0.002737842 0.005411454 0.008230118 Length of the computed step .... 0.016233806 The final length of the internal step .... 0.016233806 Converting the step to cartesian space: Initial RMS(Int)= 0.0013435194 Transforming coordinates: Iter 0: RMS(Cart)= 0.0037866376 RMS(Int)= 0.0013429098 Iter 1: RMS(Cart)= 0.0000068395 RMS(Int)= 0.0000032429 Iter 2: RMS(Cart)= 0.0000000128 RMS(Int)= 0.0000000097 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000167394 0.0000050000 NO RMS gradient 0.0001200876 0.0001000000 NO MAX gradient 0.0009369879 0.0003000000 NO RMS step 0.0013435194 0.0020000000 YES MAX step 0.0075703515 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.10 Max(Dihed) 0.43 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0793 -0.000009 -0.0000 1.0793 2. B(C 2,C 0) 1.4355 -0.000053 -0.0001 1.4353 3. B(C 3,C 2) 1.4690 -0.000101 0.0002 1.4691 4. B(O 4,C 3) 1.2342 -0.000937 0.0001 1.2343 5. B(N 5,C 3) 1.3494 0.000445 -0.0001 1.3493 6. B(H 6,N 5) 1.0036 -0.000184 0.0000 1.0037 7. B(H 7,N 5) 1.0058 -0.000165 0.0001 1.0059 8. B(C 8,C 0) 1.3852 -0.000148 0.0001 1.3853 9. B(C 9,C 8) 1.3694 -0.000010 -0.0001 1.3693 10. B(C 10,C 2) 1.3645 -0.000452 0.0002 1.3647 11. B(N 11,C 10) 1.3493 0.000215 -0.0000 1.3493 12. B(N 11,C 9) 1.3967 0.000088 -0.0001 1.3966 13. B(C 12,N 11) 1.4457 -0.000153 0.0000 1.4458 14. B(H 13,C 10) 1.0818 -0.000045 0.0001 1.0818 15. B(H 14,C 8) 1.0838 -0.000058 -0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000053 0.0000 1.0784 17. B(C 16,C 12) 1.5046 0.000042 -0.0000 1.5046 18. B(H 17,C 12) 1.0947 0.000104 -0.0000 1.0946 19. B(H 18,C 12) 1.0914 0.000040 0.0000 1.0914 20. B(C 19,C 16) 1.3878 -0.000120 0.0001 1.3879 21. B(C 20,C 19) 1.3862 -0.000091 -0.0000 1.3861 22. B(C 21,C 20) 1.3844 -0.000152 0.0000 1.3845 23. B(C 22,C 21) 1.3870 -0.000079 -0.0001 1.3870 24. B(C 23,C 22) 1.3837 -0.000146 0.0000 1.3837 25. B(C 23,C 16) 1.3900 -0.000081 -0.0001 1.3900 26. B(H 24,C 23) 1.0846 -0.000027 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000006 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000040 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000040 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000036 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 0.000008 0.00 119.75 32. A(C 2,C 0,C 8) 117.95 -0.000064 0.01 117.96 33. A(H 1,C 0,C 8) 122.30 0.000056 -0.00 122.29 34. A(C 0,C 2,C 10) 118.55 0.000053 0.00 118.56 35. A(C 0,C 2,C 3) 119.36 0.000034 -0.02 119.35 36. A(C 3,C 2,C 10) 122.05 -0.000086 0.01 122.06 37. A(C 2,C 3,O 4) 120.65 0.000300 -0.03 120.62 38. A(O 4,C 3,N 5) 120.83 -0.000278 0.02 120.86 39. A(C 2,C 3,N 5) 118.52 -0.000022 0.00 118.52 40. A(C 3,N 5,H 7) 118.29 -0.000171 0.01 118.30 41. A(C 3,N 5,H 6) 123.13 0.000103 -0.10 123.03 42. A(H 6,N 5,H 7) 117.99 0.000064 -0.04 117.96 43. A(C 0,C 8,H 14) 120.34 -0.000103 0.01 120.35 44. A(C 9,C 8,H 14) 117.89 -0.000035 0.01 117.90 45. A(C 0,C 8,C 9) 121.77 0.000138 -0.02 121.75 46. A(C 8,C 9,N 11) 119.23 -0.000110 0.02 119.25 47. A(N 11,C 9,H 15) 116.19 -0.000050 0.01 116.20 48. A(C 8,C 9,H 15) 124.58 0.000160 -0.03 124.55 49. A(C 2,C 10,N 11) 122.62 0.000119 -0.01 122.61 50. A(N 11,C 10,H 13) 114.50 -0.000123 0.01 114.52 51. A(C 2,C 10,H 13) 122.85 0.000005 -0.00 122.85 52. A(C 10,N 11,C 12) 121.28 0.000054 0.01 121.29 53. A(C 9,N 11,C 12) 118.81 0.000082 -0.01 118.80 54. A(C 9,N 11,C 10) 119.86 -0.000136 0.00 119.86 55. A(H 17,C 12,H 18) 107.13 0.000020 -0.01 107.12 56. A(C 16,C 12,H 18) 110.02 -0.000166 0.03 110.05 57. A(N 11,C 12,H 18) 107.36 0.000002 -0.01 107.35 58. A(C 16,C 12,H 17) 109.49 0.000014 -0.02 109.46 59. A(N 11,C 12,H 17) 109.12 -0.000088 0.03 109.15 60. A(N 11,C 12,C 16) 113.51 0.000209 -0.01 113.50 61. A(C 12,C 16,C 19) 120.16 0.000097 -0.02 120.14 62. A(C 19,C 16,C 23) 118.93 0.000038 -0.00 118.93 63. A(C 12,C 16,C 23) 120.90 -0.000136 0.02 120.92 64. A(C 20,C 19,H 25) 119.82 -0.000046 0.00 119.82 65. A(C 16,C 19,H 25) 119.56 0.000073 -0.01 119.55 66. A(C 16,C 19,C 20) 120.62 -0.000027 0.01 120.63 67. A(C 21,C 20,H 26) 120.14 0.000030 -0.00 120.13 68. A(C 19,C 20,H 26) 119.77 -0.000019 0.01 119.78 69. A(C 19,C 20,C 21) 120.09 -0.000011 -0.00 120.08 70. A(C 22,C 21,H 27) 120.15 -0.000013 0.00 120.16 71. A(C 20,C 21,H 27) 120.20 -0.000026 0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000039 -0.00 119.64 73. A(C 23,C 22,H 28) 119.76 0.000002 -0.00 119.76 74. A(C 21,C 22,H 28) 120.10 0.000016 -0.00 120.10 75. A(C 21,C 22,C 23) 120.14 -0.000018 0.01 120.15 76. A(C 22,C 23,H 24) 119.70 0.000060 -0.01 119.68 77. A(C 16,C 23,H 24) 119.73 -0.000039 0.01 119.75 78. A(C 16,C 23,C 22) 120.57 -0.000021 -0.00 120.57 79. D(C 10,C 2,C 0,C 8) -0.90 -0.000040 0.07 -0.83 80. D(C 3,C 2,C 0,C 8) -178.67 -0.000067 0.11 -178.56 81. D(C 3,C 2,C 0,H 1) 1.49 -0.000027 0.09 1.58 82. D(C 10,C 2,C 0,H 1) 179.26 -0.000001 0.05 179.31 83. D(N 5,C 3,C 2,C 10) 16.31 0.000016 -0.05 16.26 84. D(O 4,C 3,C 2,C 10) -163.88 0.000043 -0.02 -163.89 85. D(N 5,C 3,C 2,C 0) -165.99 0.000046 -0.11 -166.10 86. D(O 4,C 3,C 2,C 0) 13.82 0.000073 -0.07 13.75 87. D(H 7,N 5,C 3,O 4) 1.05 0.000002 -0.43 0.61 88. D(H 6,N 5,C 3,O 4) -169.99 0.000023 0.36 -169.63 89. D(H 7,N 5,C 3,C 2) -179.14 0.000030 -0.40 -179.54 90. D(H 6,N 5,C 3,C 2) 9.82 0.000052 0.39 10.22 91. D(C 9,C 8,C 0,C 2) 0.25 0.000015 -0.05 0.21 92. D(C 9,C 8,C 0,H 1) -179.91 -0.000026 -0.02 -179.93 93. D(H 14,C 8,C 0,H 1) -0.06 -0.000019 -0.00 -0.07 94. D(H 14,C 8,C 0,C 2) -179.90 0.000021 -0.03 -179.93 95. D(H 15,C 9,C 8,H 14) 0.59 0.000005 0.01 0.60 96. D(N 11,C 9,C 8,H 14) -179.71 -0.000001 -0.02 -179.73 97. D(N 11,C 9,C 8,C 0) 0.14 0.000005 -0.00 0.14 98. D(H 15,C 9,C 8,C 0) -179.56 0.000012 0.03 -179.53 99. D(H 13,C 10,C 2,C 3) 0.75 0.000046 -0.12 0.63 100. D(H 13,C 10,C 2,C 0) -176.96 0.000016 -0.07 -177.03 101. D(N 11,C 10,C 2,C 3) 178.91 0.000077 -0.10 178.81 102. D(N 11,C 10,C 2,C 0) 1.20 0.000047 -0.05 1.15 103. D(C 9,N 11,C 10,H 13) 177.49 0.000006 0.02 177.51 104. D(C 9,N 11,C 10,C 2) -0.81 -0.000026 -0.00 -0.81 105. D(C 12,N 11,C 9,H 15) -2.78 -0.000004 -0.00 -2.78 106. D(C 12,N 11,C 9,C 8) 177.49 0.000002 0.03 177.52 107. D(C 10,N 11,C 9,H 15) 179.84 -0.000008 -0.00 179.84 108. D(C 12,N 11,C 10,C 2) -178.12 -0.000030 -0.00 -178.12 109. D(C 10,N 11,C 9,C 8) 0.11 -0.000002 0.03 0.13 110. D(C 12,N 11,C 10,H 13) 0.18 0.000001 0.02 0.19 111. D(H 18,C 12,N 11,C 10) 2.01 0.000009 -0.05 1.96 112. D(H 18,C 12,N 11,C 9) -175.33 0.000010 -0.05 -175.38 113. D(H 17,C 12,N 11,C 10) 117.79 -0.000013 -0.06 117.74 114. D(H 17,C 12,N 11,C 9) -59.55 -0.000012 -0.06 -59.61 115. D(C 16,C 12,N 11,C 10) -119.80 0.000083 -0.07 -119.88 116. D(C 16,C 12,N 11,C 9) 62.86 0.000085 -0.07 62.78 117. D(C 23,C 16,C 12,H 18) -72.83 -0.000031 -0.16 -72.99 118. D(C 23,C 16,C 12,H 17) 169.69 0.000034 -0.15 169.54 119. D(C 23,C 16,C 12,N 11) 47.49 -0.000006 -0.16 47.33 120. D(C 19,C 16,C 12,H 18) 106.12 -0.000053 -0.11 106.01 121. D(C 19,C 16,C 12,H 17) -11.36 0.000012 -0.10 -11.46 122. D(C 19,C 16,C 12,N 11) -133.57 -0.000028 -0.10 -133.67 123. D(H 25,C 19,C 16,C 23) -179.24 -0.000005 0.02 -179.22 124. D(H 25,C 19,C 16,C 12) 1.79 0.000018 -0.02 1.76 125. D(C 20,C 19,C 16,C 23) 0.57 0.000003 0.02 0.59 126. D(C 20,C 19,C 16,C 12) -178.40 0.000027 -0.03 -178.43 127. D(H 26,C 20,C 19,H 25) 0.12 0.000003 -0.00 0.11 128. D(H 26,C 20,C 19,C 16) -179.70 -0.000006 0.00 -179.69 129. D(C 21,C 20,C 19,H 25) 179.26 0.000010 -0.02 179.24 130. D(C 21,C 20,C 19,C 16) -0.55 0.000001 -0.01 -0.56 131. D(H 27,C 21,C 20,H 26) -0.62 0.000007 -0.02 -0.64 132. D(H 27,C 21,C 20,C 19) -179.76 0.000001 -0.00 -179.76 133. D(C 22,C 21,C 20,H 26) 179.36 0.000002 -0.01 179.35 134. D(C 22,C 21,C 20,C 19) 0.22 -0.000005 0.01 0.22 135. D(H 28,C 22,C 21,H 27) 0.18 0.000005 0.00 0.19 136. D(H 28,C 22,C 21,C 20) -179.80 0.000011 -0.01 -179.80 137. D(C 23,C 22,C 21,H 27) -179.94 -0.000001 -0.00 -179.94 138. D(C 23,C 22,C 21,C 20) 0.08 0.000005 -0.01 0.07 139. D(H 24,C 23,C 16,C 12) -1.53 -0.000036 0.03 -1.50 140. D(C 22,C 23,C 16,C 19) -0.27 -0.000003 -0.02 -0.29 141. D(C 22,C 23,C 16,C 12) 178.69 -0.000025 0.04 178.73 142. D(H 24,C 23,C 22,H 28) 0.04 0.000004 0.02 0.06 143. D(H 24,C 23,C 22,C 21) -179.84 0.000011 0.02 -179.82 144. D(C 16,C 23,C 22,H 28) 179.82 -0.000007 0.01 179.83 145. D(C 16,C 23,C 22,C 21) -0.06 -0.000001 0.01 -0.04 146. D(H 24,C 23,C 16,C 19) 179.51 -0.000014 -0.03 179.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 43 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.064935 0.258090 0.443283 H -0.176862 -0.793069 0.404675 C -0.721659 1.197720 -0.304072 C -1.869047 0.715894 -1.084930 O -2.314646 -0.421947 -0.910913 N -2.420923 1.543318 -1.996737 H -1.999756 2.411169 -2.273836 H -3.210756 1.212626 -2.524564 C 1.121641 0.747313 1.193678 C 1.417829 2.083530 1.235803 C -0.403370 2.522535 -0.226352 N 0.633561 2.979583 0.506074 C 0.920957 4.393346 0.600329 H -0.977165 3.293966 -0.722373 H 1.741639 0.072009 1.771746 H 2.232394 2.512022 1.797817 C 2.287539 4.763068 0.090954 H 0.822122 4.711082 1.643158 H 0.153912 4.920132 0.029955 C 3.101442 5.609734 0.830537 C 4.349134 5.982753 0.355650 C 4.800618 5.501833 -0.861566 C 3.996059 4.649786 -1.603486 C 2.748477 4.284089 -1.129765 H 2.126782 3.614999 -1.714732 H 2.757037 5.979235 1.790407 H 4.975652 6.640814 0.947088 H 5.777268 5.789119 -1.232915 H 4.343398 4.266393 -2.555729 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.122709 0.487720 0.837684 1 H 1.0000 0 1.008 -0.334221 -1.498684 0.764724 2 C 6.0000 0 12.011 -1.363739 2.263363 -0.574613 3 C 6.0000 0 12.011 -3.531987 1.352843 -2.050221 4 O 8.0000 0 15.999 -4.374046 -0.797364 -1.721377 5 N 7.0000 0 14.007 -4.574881 2.916449 -3.773287 6 H 1.0000 0 1.008 -3.778990 4.556449 -4.296927 7 H 1.0000 0 1.008 -6.067450 2.291531 -4.770734 8 C 6.0000 0 12.011 2.119595 1.412216 2.255724 9 C 6.0000 0 12.011 2.679308 3.937301 2.335329 10 C 6.0000 0 12.011 -0.762260 4.766900 -0.427744 11 N 7.0000 0 14.007 1.197258 5.630595 0.956340 12 C 6.0000 0 12.011 1.740356 8.302221 1.134457 13 H 1.0000 0 1.008 -1.846574 6.224693 -1.365088 14 H 1.0000 0 1.008 3.291220 0.136078 3.348114 15 H 1.0000 0 1.008 4.218613 4.747034 3.397382 16 C 6.0000 0 12.011 4.322823 9.000893 0.171878 17 H 1.0000 0 1.008 1.553585 8.902654 3.105119 18 H 1.0000 0 1.008 0.290851 9.297702 0.056606 19 C 6.0000 0 12.011 5.860876 10.600862 1.569487 20 C 6.0000 0 12.011 8.218672 11.305765 0.672080 21 C 6.0000 0 12.011 9.071852 10.396957 -1.628124 22 C 6.0000 0 12.011 7.551458 8.786823 -3.030148 23 C 6.0000 0 12.011 5.193868 8.095755 -2.134947 24 H 1.0000 0 1.008 4.019035 6.831358 -3.240375 25 H 1.0000 0 1.008 5.210045 11.299116 3.383379 26 H 1.0000 0 1.008 9.402619 12.549320 1.789738 27 H 1.0000 0 1.008 10.917454 10.939849 -2.329872 28 H 1.0000 0 1.008 8.207833 8.062315 -4.829627 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079302006814 0.00000000 0.00000000 C 1 2 0 1.435331108595 119.74716845 0.00000000 C 3 1 2 1.469147596176 119.34367142 1.58055051 O 4 3 1 1.234310173356 120.62003990 13.75189225 N 4 3 1 1.349292431895 118.52157897 193.90424646 H 6 4 3 1.003658389973 123.03751343 10.21743619 H 6 4 3 1.005879931248 118.30469385 180.46027036 C 1 2 3 1.385301210014 122.29048258 180.14477548 C 9 1 2 1.369298362227 121.75463806 180.06646353 C 3 1 2 1.364727509495 118.55696760 179.30702131 N 11 3 1 1.349284444036 122.61389489 1.15202500 C 12 11 3 1.445754907413 121.29169707 181.87677756 H 11 3 1 1.081842220221 122.84761996 182.97352465 H 9 1 2 1.083786834566 120.34762716 359.93187893 H 10 9 1 1.078416329824 124.55181204 180.46738933 C 13 12 11 1.504561077358 113.50193436 240.12300473 H 13 12 11 1.094631062122 109.14772379 117.73686354 H 13 12 11 1.091415652923 107.34986125 1.95953665 C 17 13 12 1.387899642941 120.14206353 226.32970727 C 20 17 13 1.386144784977 120.62750835 181.56848564 C 21 20 17 1.384462324257 120.08373194 359.43804811 C 22 21 20 1.386990095456 119.63820595 0.22475071 C 23 22 21 1.383693498987 120.14825408 0.07447517 H 24 23 22 1.084607104499 119.68344193 180.18347290 H 20 17 13 1.084663628967 119.54982208 1.76287963 H 21 20 17 1.084143974274 119.77630803 180.30827939 H 22 21 20 1.083641403870 120.20575587 180.23652796 H 23 22 21 1.083697929412 120.09524516 180.19865518 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039585208671 0.00000000 0.00000000 C 1 2 0 2.712382706742 119.74716845 0.00000000 C 3 1 2 2.776286607081 119.34367142 1.58055051 O 4 3 1 2.332508191956 120.62003990 13.75189225 N 4 3 1 2.549793170854 118.52157897 193.90424646 H 6 4 3 1.896639489061 123.03751343 10.21743619 H 6 4 3 1.900837593666 118.30469385 180.46027036 C 1 2 3 2.617839899916 122.29048258 180.14477548 C 9 1 2 2.587598900236 121.75463806 180.06646353 C 3 1 2 2.578961240373 118.55696760 179.30702131 N 11 3 1 2.549778075989 122.61389489 1.15202500 C 12 11 3 2.732080831783 121.29169707 181.87677756 H 11 3 1 2.044385516331 122.84761996 182.97352465 H 9 1 2 2.048060304879 120.34762716 359.93187893 H 10 9 1 2.037911521716 124.55181204 180.46738933 C 13 12 11 2.843208387964 113.50193436 240.12300473 H 13 12 11 2.068552925094 109.14772379 117.73686354 H 13 12 11 2.062476682299 107.34986125 1.95953665 C 17 13 12 2.622750226526 120.14206353 226.32970727 C 20 17 13 2.619434025569 120.62750835 181.56848564 C 21 20 17 2.616254635578 120.08373194 359.43804811 C 22 21 20 2.621031430873 119.63820595 0.22475071 C 23 22 21 2.614801766373 120.14825408 0.07447517 H 24 23 22 2.049610390409 119.68344193 180.18347290 H 20 17 13 2.049717206173 119.54982208 1.76287963 H 21 20 17 2.048735201119 119.77630803 180.30827939 H 22 21 20 2.047785480692 120.20575587 180.23652796 H 23 22 21 2.047892298486 120.09524516 180.19865518 ************************************************************ * 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 ... 7.787e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.111 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33443 ( 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 ... 33443 Total number of batches ... 535 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.29 (52.76%) Average number of basis functions per batch ... 303.71 (52.91%) Average number of large shells per batch ... 85.69 (71.23%) Average number of large basis fcns per batch ... 221.16 (72.82%) Maximum spatial batch extension ... 16.85, 14.46, 17.68 au Average spatial batch extension ... 0.39, 0.34, 0.44 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 317.30 (55.28%) Average number of large shells per batch ... 91.19 (72.60%) Average number of large basis fcns per batch ... 236.30 (74.47%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.45, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15427 ( 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 ... 15427 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.70 (54.83%) Average number of large shells per batch ... 89.73 (72.20%) Average number of large basis fcns per batch ... 231.91 (73.69%) Maximum spatial batch extension ... 14.47, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29135 ( 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 ... 29135 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.47 (52.84%) Average number of basis functions per batch ... 305.10 (53.15%) Average number of large shells per batch ... 86.33 (71.67%) Average number of large basis fcns per batch ... 222.80 (73.03%) Maximum spatial batch extension ... 16.14, 14.90, 16.96 au Average spatial batch extension ... 0.43, 0.37, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.618 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 926 GEPOL Volume ... 1748.7470 GEPOL Surface-area ... 908.4388 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7306489843 0.000000000000 0.00010416 0.00000146 0.0003943 0.000577824 1 -686.7306534049 -0.000004420636 0.00019245 0.00000273 0.0003549 0.000521941 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -686.73066055 -0.0000071493 0.000284 0.000284 0.000319 0.000004 *** Restarting incremental Fock matrix formation *** 3 -686.73066882 -0.0000082707 0.000170 0.000352 0.000448 0.000006 4 -686.73067339 -0.0000045672 0.000036 0.000159 0.000521 0.000003 5 -686.73067317 0.0000002177 0.000086 0.000112 0.000397 0.000002 6 -686.73067347 -0.0000002986 0.000007 0.000026 0.000046 0.000000 7 -686.73067348 -0.0000000086 0.000010 0.000018 0.000021 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127535 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127535 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.51 (49.35%) Average number of basis functions per batch ... 282.74 (49.26%) Average number of large shells per batch ... 78.51 (69.78%) Average number of large basis fcns per batch ... 200.36 (70.86%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000547155 Integrated number of electrons ... 113.000209147 Previous integrated no of electrons ... 112.992937109 Old exchange energy = -10.865407875 Eh New exchange energy = -10.865337973 Eh Exchange energy change after final integration = 0.000069901 Eh Total energy after final integration = -686.731150728 Eh Final COS-X integration done in = 13.881 sec Total Energy : -686.73115073 Eh -18686.90464 eV Last Energy change ... 7.7249e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758941 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008941 Total SCF time: 0 days 0 hours 1 min 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731150727688 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000067989 0.000038144 0.000024924 2 H : -0.000084327 0.000071745 -0.000047533 3 C : 0.000063259 0.000396294 0.000099303 4 C : -0.000030230 -0.000938476 0.000487209 5 O : 0.000056376 0.000967078 -0.000190344 6 N : -0.000295203 0.000553461 -0.000303873 7 H : -0.000250988 -0.000102006 0.000174615 8 H : -0.000002200 0.000155508 0.000180969 9 C : -0.000133346 0.000134358 -0.000123280 10 C : 0.000056560 -0.000180559 0.000138469 11 C : -0.000146601 -0.000439923 -0.000033865 12 N : 0.000050136 0.000477805 0.000060159 13 C : 0.000112660 -0.000333486 0.000039359 14 H : 0.000002219 0.000181997 0.000091070 15 H : -0.000095741 0.000004904 -0.000082109 16 H : -0.000016511 0.000030060 -0.000063046 17 C : 0.000171324 0.000173176 -0.000007941 18 H : 0.000039787 0.000061626 0.000130583 19 H : 0.000013616 0.000137769 0.000072454 20 C : 0.000026770 -0.000074604 -0.000040674 21 C : 0.000073183 -0.000059142 -0.000043365 22 C : -0.000105125 -0.000041000 0.000067677 23 C : -0.000066710 0.000063108 0.000082603 24 C : 0.000036630 0.000083375 -0.000001073 25 H : -0.000029660 0.000033194 0.000068720 26 H : 0.000118839 -0.000008136 0.000069823 27 H : 0.000048529 -0.000072194 0.000019340 28 H : -0.000012393 -0.000029127 0.000009406 29 H : -0.000055261 0.000034991 0.000020027 Difference to translation invariance: : -0.0005223968 0.0013199405 0.0008996072 Norm of the cartesian gradient ... 0.0019703464 RMS gradient ... 0.0002112433 MAX gradient ... 0.0009670784 ------- TIMINGS ------- Total SCF gradient time ... 25.713 sec One electron gradient .... 0.313 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.135 sec ( 8.3%) COSX gradient .... 14.159 sec ( 55.1%) XC gradient .... 6.043 sec ( 23.5%) CPCM gradient .... 2.053 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.023 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731150728 Eh Current gradient norm .... 0.001970346 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 .... 0.999994051 Lowest eigenvalues of augmented Hessian: -0.000000633 0.001244765 0.002821598 0.005279593 0.008176246 Length of the computed step .... 0.003449442 The final length of the internal step .... 0.003449442 Converting the step to cartesian space: Initial RMS(Int)= 0.0002854778 Transforming coordinates: Iter 0: RMS(Cart)= 0.0007905571 RMS(Int)= 0.0002853614 Iter 1: RMS(Cart)= 0.0000003056 RMS(Int)= 0.0000001836 Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000002 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000335120 0.0000050000 NO RMS gradient 0.0001071831 0.0001000000 NO MAX gradient 0.0008590544 0.0003000000 NO RMS step 0.0002854778 0.0020000000 YES MAX step 0.0016402166 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.09 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(H 1,C 0) 1.0793 -0.000009 -0.0000 1.0793 2. B(C 2,C 0) 1.4353 -0.000119 -0.0000 1.4353 3. B(C 3,C 2) 1.4691 0.000073 -0.0000 1.4691 4. B(O 4,C 3) 1.2343 -0.000859 0.0000 1.2343 5. B(N 5,C 3) 1.3493 0.000312 0.0000 1.3493 6. B(H 6,N 5) 1.0037 -0.000319 0.0001 1.0037 7. B(H 7,N 5) 1.0059 -0.000123 -0.0000 1.0059 8. B(C 8,C 0) 1.3853 -0.000123 0.0000 1.3853 9. B(C 9,C 8) 1.3693 -0.000087 0.0000 1.3693 10. B(C 10,C 2) 1.3647 -0.000185 0.0000 1.3648 11. B(N 11,C 10) 1.3493 0.000225 -0.0000 1.3493 12. B(N 11,C 9) 1.3966 0.000034 -0.0000 1.3966 13. B(C 12,N 11) 1.4458 -0.000129 0.0000 1.4458 14. B(H 13,C 10) 1.0818 0.000038 0.0000 1.0818 15. B(H 14,C 8) 1.0838 -0.000060 -0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000034 0.0000 1.0784 17. B(C 16,C 12) 1.5046 0.000027 -0.0000 1.5046 18. B(H 17,C 12) 1.0946 0.000069 -0.0000 1.0946 19. B(H 18,C 12) 1.0914 0.000053 0.0000 1.0914 20. B(C 19,C 16) 1.3879 -0.000097 0.0000 1.3879 21. B(C 20,C 19) 1.3861 -0.000108 -0.0000 1.3861 22. B(C 21,C 20) 1.3845 -0.000148 0.0000 1.3845 23. B(C 22,C 21) 1.3870 -0.000092 -0.0000 1.3870 24. B(C 23,C 22) 1.3837 -0.000133 0.0000 1.3837 25. B(C 23,C 16) 1.3900 -0.000105 -0.0000 1.3900 26. B(H 24,C 23) 1.0846 -0.000016 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000006 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000030 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000031 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000033 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 -0.000018 0.00 119.75 32. A(C 2,C 0,C 8) 117.96 -0.000000 0.01 117.97 33. A(H 1,C 0,C 8) 122.29 0.000018 -0.00 122.29 34. A(C 0,C 2,C 10) 118.56 0.000012 -0.00 118.56 35. A(C 0,C 2,C 3) 119.34 -0.000231 0.01 119.35 36. A(C 3,C 2,C 10) 122.06 0.000219 -0.01 122.05 37. A(C 2,C 3,O 4) 120.62 0.000086 -0.00 120.62 38. A(O 4,C 3,N 5) 120.86 -0.000337 0.01 120.87 39. A(C 2,C 3,N 5) 118.52 0.000251 -0.00 118.52 40. A(C 3,N 5,H 7) 118.30 -0.000116 0.01 118.32 41. A(C 3,N 5,H 6) 123.04 0.000089 -0.02 123.02 42. A(H 6,N 5,H 7) 117.96 0.000028 0.01 117.97 43. A(C 0,C 8,H 14) 120.35 -0.000083 0.00 120.35 44. A(C 9,C 8,H 14) 117.90 -0.000011 0.00 117.90 45. A(C 0,C 8,C 9) 121.75 0.000093 -0.00 121.75 46. A(C 8,C 9,N 11) 119.25 -0.000034 0.00 119.25 47. A(N 11,C 9,H 15) 116.20 -0.000053 0.01 116.21 48. A(C 8,C 9,H 15) 124.55 0.000087 -0.01 124.54 49. A(C 2,C 10,N 11) 122.61 0.000048 0.00 122.61 50. A(N 11,C 10,H 13) 114.52 -0.000103 0.01 114.53 51. A(C 2,C 10,H 13) 122.85 0.000054 -0.01 122.84 52. A(C 10,N 11,C 12) 121.29 0.000167 -0.00 121.29 53. A(C 9,N 11,C 12) 118.80 -0.000049 0.01 118.80 54. A(C 9,N 11,C 10) 119.86 -0.000118 -0.00 119.86 55. A(H 17,C 12,H 18) 107.12 0.000002 -0.01 107.11 56. A(C 16,C 12,H 18) 110.05 -0.000054 0.02 110.07 57. A(N 11,C 12,H 18) 107.35 -0.000018 -0.01 107.34 58. A(C 16,C 12,H 17) 109.46 -0.000077 -0.01 109.46 59. A(N 11,C 12,H 17) 109.15 -0.000018 0.02 109.16 60. A(N 11,C 12,C 16) 113.50 0.000159 -0.01 113.49 61. A(C 12,C 16,C 19) 120.14 -0.000031 0.00 120.14 62. A(C 19,C 16,C 23) 118.93 0.000033 -0.00 118.93 63. A(C 12,C 16,C 23) 120.92 -0.000002 0.00 120.92 64. A(C 20,C 19,H 25) 119.82 -0.000039 0.00 119.83 65. A(C 16,C 19,H 25) 119.55 0.000046 -0.01 119.54 66. A(C 16,C 19,C 20) 120.63 -0.000007 0.00 120.63 67. A(C 21,C 20,H 26) 120.13 0.000031 -0.01 120.13 68. A(C 19,C 20,H 26) 119.78 -0.000005 0.01 119.78 69. A(C 19,C 20,C 21) 120.08 -0.000026 -0.00 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000005 -0.00 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000028 0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000033 -0.00 119.64 73. A(C 23,C 22,H 28) 119.76 -0.000005 -0.00 119.76 74. A(C 21,C 22,H 28) 120.10 -0.000001 -0.00 120.09 75. A(C 21,C 22,C 23) 120.15 0.000006 0.00 120.15 76. A(C 22,C 23,H 24) 119.68 0.000043 -0.01 119.67 77. A(C 16,C 23,H 24) 119.75 -0.000004 0.01 119.75 78. A(C 16,C 23,C 22) 120.57 -0.000039 0.00 120.57 79. D(C 10,C 2,C 0,C 8) -0.83 0.000025 -0.01 -0.84 80. D(C 3,C 2,C 0,C 8) -178.56 0.000040 0.00 -178.55 81. D(C 3,C 2,C 0,H 1) 1.58 0.000030 -0.00 1.58 82. D(C 10,C 2,C 0,H 1) 179.31 0.000015 -0.01 179.29 83. D(N 5,C 3,C 2,C 10) 16.26 -0.000049 0.09 16.35 84. D(O 4,C 3,C 2,C 10) -163.89 0.000003 0.07 -163.82 85. D(N 5,C 3,C 2,C 0) -166.10 -0.000070 0.08 -166.01 86. D(O 4,C 3,C 2,C 0) 13.75 -0.000018 0.06 13.81 87. D(H 7,N 5,C 3,O 4) 0.61 -0.000038 0.05 0.66 88. D(H 6,N 5,C 3,O 4) -169.63 -0.000046 -0.00 -169.63 89. D(H 7,N 5,C 3,C 2) -179.54 0.000015 0.03 -179.51 90. D(H 6,N 5,C 3,C 2) 10.22 0.000007 -0.02 10.19 91. D(C 9,C 8,C 0,C 2) 0.21 -0.000001 -0.01 0.19 92. D(C 9,C 8,C 0,H 1) -179.93 0.000009 -0.00 -179.94 93. D(H 14,C 8,C 0,H 1) -0.07 -0.000000 0.01 -0.06 94. D(H 14,C 8,C 0,C 2) -179.93 -0.000010 -0.00 -179.93 95. D(H 15,C 9,C 8,H 14) 0.60 0.000013 0.00 0.60 96. D(N 11,C 9,C 8,H 14) -179.73 -0.000009 0.01 -179.72 97. D(N 11,C 9,C 8,C 0) 0.14 -0.000018 0.02 0.16 98. D(H 15,C 9,C 8,C 0) -179.53 0.000003 0.02 -179.52 99. D(H 13,C 10,C 2,C 3) 0.64 -0.000024 0.01 0.65 100. D(H 13,C 10,C 2,C 0) -177.03 0.000003 0.03 -177.00 101. D(N 11,C 10,C 2,C 3) 178.81 -0.000058 0.00 178.82 102. D(N 11,C 10,C 2,C 0) 1.15 -0.000031 0.02 1.17 103. D(C 9,N 11,C 10,H 13) 177.51 -0.000015 -0.02 177.49 104. D(C 9,N 11,C 10,C 2) -0.81 0.000013 -0.01 -0.82 105. D(C 12,N 11,C 9,H 15) -2.78 -0.000018 0.01 -2.77 106. D(C 12,N 11,C 9,C 8) 177.52 0.000002 0.00 177.52 107. D(C 10,N 11,C 9,H 15) 179.84 -0.000008 -0.01 179.83 108. D(C 12,N 11,C 10,C 2) -178.12 0.000030 -0.02 -178.15 109. D(C 10,N 11,C 9,C 8) 0.14 0.000012 -0.01 0.12 110. D(C 12,N 11,C 10,H 13) 0.19 0.000001 -0.03 0.16 111. D(H 18,C 12,N 11,C 10) 1.96 -0.000028 0.00 1.96 112. D(H 18,C 12,N 11,C 9) -175.38 -0.000010 -0.01 -175.40 113. D(H 17,C 12,N 11,C 10) 117.74 -0.000045 -0.00 117.73 114. D(H 17,C 12,N 11,C 9) -59.61 -0.000027 -0.02 -59.63 115. D(C 16,C 12,N 11,C 10) -119.88 -0.000048 -0.01 -119.89 116. D(C 16,C 12,N 11,C 9) 62.78 -0.000030 -0.02 62.76 117. D(C 23,C 16,C 12,H 18) -72.99 -0.000066 -0.01 -73.00 118. D(C 23,C 16,C 12,H 17) 169.54 0.000009 -0.00 169.54 119. D(C 23,C 16,C 12,N 11) 47.33 -0.000021 -0.01 47.32 120. D(C 19,C 16,C 12,H 18) 106.01 -0.000053 0.01 106.02 121. D(C 19,C 16,C 12,H 17) -11.46 0.000022 0.01 -11.45 122. D(C 19,C 16,C 12,N 11) -133.67 -0.000008 0.00 -133.67 123. D(H 25,C 19,C 16,C 23) -179.22 0.000007 0.00 -179.22 124. D(H 25,C 19,C 16,C 12) 1.76 -0.000005 -0.01 1.75 125. D(C 20,C 19,C 16,C 23) 0.59 0.000005 0.00 0.59 126. D(C 20,C 19,C 16,C 12) -178.43 -0.000008 -0.01 -178.44 127. D(H 26,C 20,C 19,H 25) 0.11 -0.000001 0.00 0.12 128. D(H 26,C 20,C 19,C 16) -179.69 0.000001 0.00 -179.69 129. D(C 21,C 20,C 19,H 25) 179.24 -0.000005 0.00 179.25 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000003 0.00 -0.56 131. D(H 27,C 21,C 20,H 26) -0.64 0.000002 -0.00 -0.64 132. D(H 27,C 21,C 20,C 19) -179.76 0.000007 -0.00 -179.77 133. D(C 22,C 21,C 20,H 26) 179.35 -0.000004 -0.00 179.35 134. D(C 22,C 21,C 20,C 19) 0.22 -0.000000 -0.00 0.22 135. D(H 28,C 22,C 21,H 27) 0.19 0.000007 0.00 0.19 136. D(H 28,C 22,C 21,C 20) -179.80 0.000014 0.00 -179.80 137. D(C 23,C 22,C 21,H 27) -179.94 -0.000005 -0.00 -179.94 138. D(C 23,C 22,C 21,C 20) 0.07 0.000002 -0.00 0.07 139. D(H 24,C 23,C 16,C 12) -1.50 -0.000017 0.01 -1.49 140. D(C 22,C 23,C 16,C 19) -0.29 -0.000003 -0.00 -0.29 141. D(C 22,C 23,C 16,C 12) 178.73 0.000009 0.01 178.73 142. D(H 24,C 23,C 22,H 28) 0.06 0.000014 0.01 0.07 143. D(H 24,C 23,C 22,C 21) -179.82 0.000026 0.01 -179.81 144. D(C 16,C 23,C 22,H 28) 179.83 -0.000012 0.00 179.84 145. D(C 16,C 23,C 22,C 21) -0.04 0.000000 0.00 -0.04 146. D(H 24,C 23,C 16,C 19) 179.49 -0.000029 -0.01 179.48 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 44 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065318 0.258221 0.442950 H -0.176294 -0.792976 0.404224 C -0.721619 1.197816 -0.304019 C -1.869098 0.716102 -1.084761 O -2.315221 -0.421454 -0.910109 N -2.420115 1.543209 -1.997384 H -1.998157 2.410697 -2.274619 H -3.210308 1.213042 -2.524961 C 1.122057 0.747443 1.193344 C 1.418051 2.083705 1.235549 C -0.403689 2.522734 -0.225879 N 0.633377 2.979801 0.506342 C 0.920619 4.393633 0.600604 H -0.978120 3.294060 -0.721331 H 1.742292 0.072120 1.771123 H 2.232828 2.511993 1.797431 C 2.287172 4.763204 0.091052 H 0.821987 4.711612 1.643376 H 0.153264 4.920169 0.030411 C 3.101285 5.609844 0.830487 C 4.349043 5.982545 0.355585 C 4.800457 5.501350 -0.861557 C 3.995737 4.649356 -1.603314 C 2.748090 4.283933 -1.129550 H 2.126457 3.614762 -1.714499 H 2.756858 5.979546 1.790274 H 4.975775 6.640534 0.946878 H 5.777151 5.788395 -1.232974 H 4.343014 4.265744 -2.555495 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.123432 0.487967 0.837054 1 H 1.0000 0 1.008 -0.333148 -1.498508 0.763873 2 C 6.0000 0 12.011 -1.363662 2.263545 -0.574512 3 C 6.0000 0 12.011 -3.532083 1.353236 -2.049902 4 O 8.0000 0 15.999 -4.375134 -0.796433 -1.719857 5 N 7.0000 0 14.007 -4.573355 2.916242 -3.774509 6 H 1.0000 0 1.008 -3.775970 4.555557 -4.298406 7 H 1.0000 0 1.008 -6.066603 2.292317 -4.771484 8 C 6.0000 0 12.011 2.120381 1.412462 2.255094 9 C 6.0000 0 12.011 2.679728 3.937632 2.334850 10 C 6.0000 0 12.011 -0.762861 4.767277 -0.426849 11 N 7.0000 0 14.007 1.196910 5.631008 0.956847 12 C 6.0000 0 12.011 1.739718 8.302763 1.134977 13 H 1.0000 0 1.008 -1.848380 6.224872 -1.363119 14 H 1.0000 0 1.008 3.292454 0.136287 3.346938 15 H 1.0000 0 1.008 4.219433 4.746979 3.396653 16 C 6.0000 0 12.011 4.322129 9.001150 0.172063 17 H 1.0000 0 1.008 1.553330 8.903657 3.105531 18 H 1.0000 0 1.008 0.289627 9.297772 0.057469 19 C 6.0000 0 12.011 5.860580 10.601070 1.569393 20 C 6.0000 0 12.011 8.218500 11.305371 0.671958 21 C 6.0000 0 12.011 9.071549 10.396045 -1.628107 22 C 6.0000 0 12.011 7.550849 8.786009 -3.029825 23 C 6.0000 0 12.011 5.193138 8.095461 -2.134540 24 H 1.0000 0 1.008 4.018421 6.830911 -3.239933 25 H 1.0000 0 1.008 5.209707 11.299704 3.383128 26 H 1.0000 0 1.008 9.402852 12.548790 1.789341 27 H 1.0000 0 1.008 10.917233 10.938482 -2.329983 28 H 1.0000 0 1.008 8.207106 8.061089 -4.829186 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079301587004 0.00000000 0.00000000 C 1 2 0 1.435294345496 119.74758729 0.00000000 C 3 1 2 1.469120702568 119.35126131 1.57759536 O 4 3 1 1.234327133465 120.61661563 13.81441909 N 4 3 1 1.349298273110 118.51682970 193.98640298 H 6 4 3 1.003714544631 123.02016667 10.19430045 H 6 4 3 1.005859125775 118.31778473 180.49004229 C 1 2 3 1.385326251198 122.28609472 180.13577926 C 9 1 2 1.369302977434 121.74983775 180.06245542 C 3 1 2 1.364768433554 118.55485280 179.29252229 N 11 3 1 1.349282579211 122.61413146 1.16889367 C 12 11 3 1.445791635894 121.28821426 181.85330830 H 11 3 1 1.081845189735 122.83625264 182.99971315 H 9 1 2 1.083780509838 120.34921568 359.94060371 H 10 9 1 1.078426002207 124.53672773 180.48331393 C 13 12 11 1.504557130927 113.48912316 240.11376333 H 13 12 11 1.094629112178 109.16417863 117.73213604 H 13 12 11 1.091418567686 107.33890388 1.96085956 C 17 13 12 1.387928601530 120.14370941 226.33087233 C 20 17 13 1.386122960326 120.63066465 181.55663715 C 21 20 17 1.384469737873 120.08327292 359.43869504 C 22 21 20 1.386965094430 119.63652761 0.22387420 C 23 22 21 1.383694316239 120.15035874 0.07306399 H 24 23 22 1.084611775699 119.67411921 180.19076424 H 20 17 13 1.084666524483 119.54321607 1.74969023 H 21 20 17 1.084144990069 119.78260014 180.31140050 H 22 21 20 1.083640230424 120.20757111 180.23434989 H 23 22 21 1.083700854507 120.09398864 180.19880110 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039584415344 0.00000000 0.00000000 C 1 2 0 2.712313234554 119.74758729 0.00000000 C 3 1 2 2.776235785527 119.35126131 1.57759536 O 4 3 1 2.332540241917 120.61661563 13.81441909 N 4 3 1 2.549804209150 118.51682970 193.98640298 H 6 4 3 1.896745605987 123.02016667 10.19430045 H 6 4 3 1.900798277020 118.31778473 180.49004229 C 1 2 3 2.617887220896 122.28609472 180.13577926 C 9 1 2 2.587607621712 121.74983775 180.06245542 C 3 1 2 2.579038575638 118.55485280 179.29252229 N 11 3 1 2.549774551979 122.61413146 1.16889367 C 12 11 3 2.732150238554 121.28821426 181.85330830 H 11 3 1 2.044391127899 122.83625264 182.99971315 H 9 1 2 2.048048352875 120.34921568 359.94060371 H 10 9 1 2.037929799870 124.53672773 180.48331393 C 13 12 11 2.843200930290 113.48912316 240.11376333 H 13 12 11 2.068549240233 109.16417863 117.73213604 H 13 12 11 2.062482190402 107.33890388 1.96085956 C 17 13 12 2.622804950328 120.14370941 226.33087233 C 20 17 13 2.619392782956 120.63066465 181.55663715 C 21 20 17 2.616268645281 120.08327292 359.43869504 C 22 21 20 2.620984185781 119.63652761 0.22387420 C 23 22 21 2.614803310755 120.15035874 0.07306399 H 24 23 22 2.049619217697 119.67411921 180.19076424 H 20 17 13 2.049722677905 119.54321607 1.74969023 H 21 20 17 2.048737120693 119.78260014 180.31140050 H 22 21 20 2.047783263200 120.20757111 180.23434989 H 23 22 21 2.047897826114 120.09398864 180.19880110 ************************************************************ * 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 ... 7.786e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.110 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33442 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33442 Total number of batches ... 535 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.43 (52.82%) Average number of basis functions per batch ... 304.28 (53.01%) Average number of large shells per batch ... 85.66 (71.13%) Average number of large basis fcns per batch ... 221.04 (72.65%) Maximum spatial batch extension ... 16.85, 14.46, 21.16 au Average spatial batch extension ... 0.41, 0.35, 0.47 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.63 (55.10%) Average number of basis functions per batch ... 317.33 (55.28%) Average number of large shells per batch ... 91.19 (72.58%) Average number of large basis fcns per batch ... 236.30 (74.46%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.45, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15427 ( 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 ... 15427 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.12 (54.44%) Average number of basis functions per batch ... 314.18 (54.74%) Average number of large shells per batch ... 89.61 (72.19%) Average number of large basis fcns per batch ... 231.36 (73.64%) Maximum spatial batch extension ... 13.77, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29134 ( 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 ... 29134 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.47 (52.84%) Average number of basis functions per batch ... 305.13 (53.16%) Average number of large shells per batch ... 86.37 (71.69%) Average number of large basis fcns per batch ... 222.90 (73.05%) Maximum spatial batch extension ... 16.14, 13.97, 16.96 au Average spatial batch extension ... 0.43, 0.37, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.636 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 926 GEPOL Volume ... 1748.7744 GEPOL Surface-area ... 908.5048 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.73066792 -686.7306679197 0.000138 0.000138 0.000036 0.000000 *** Restarting incremental Fock matrix formation *** 1 -686.73066817 -0.0000002486 0.000124 0.000144 0.000331 0.000004 2 -686.73066929 -0.0000011245 0.000009 0.000036 0.000093 0.000001 3 -686.73066928 0.0000000086 0.000017 0.000055 0.000071 0.000000 4 -686.73066931 -0.0000000225 0.000005 0.000011 0.000032 0.000000 5 -686.73066929 0.0000000129 0.000003 0.000014 0.000022 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127539 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127539 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.47 (49.33%) Average number of basis functions per batch ... 282.66 (49.24%) Average number of large shells per batch ... 78.50 (69.79%) Average number of large basis fcns per batch ... 200.24 (70.84%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000548088 Integrated number of electrons ... 113.000208829 Previous integrated no of electrons ... 112.992928251 Old exchange energy = -10.865401477 Eh New exchange energy = -10.865331620 Eh Exchange energy change after final integration = 0.000069857 Eh Total energy after final integration = -686.731147542 Eh Final COS-X integration done in = 14.009 sec Total Energy : -686.73114754 Eh -18686.90455 eV Last Energy change ... -1.8342e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758941 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008941 Total SCF time: 0 days 0 hours 1 min 11 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731147542267 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000068250 0.000072733 0.000004564 2 H : -0.000082525 0.000075179 -0.000044695 3 C : 0.000037771 0.000318590 0.000076134 4 C : -0.000025096 -0.000889661 0.000502425 5 O : 0.000067535 0.000939471 -0.000178018 6 N : -0.000355101 0.000511716 -0.000334175 7 H : -0.000211045 -0.000059720 0.000174575 8 H : 0.000010403 0.000164591 0.000190486 9 C : -0.000116280 0.000108165 -0.000080887 10 C : 0.000037918 -0.000145080 0.000102669 11 C : -0.000115256 -0.000383589 -0.000014499 12 N : 0.000050228 0.000444712 0.000038496 13 C : 0.000112206 -0.000308809 0.000046328 14 H : -0.000020965 0.000169785 0.000094139 15 H : -0.000096909 0.000004365 -0.000083247 16 H : -0.000001931 0.000008283 -0.000054222 17 C : 0.000155944 0.000149719 -0.000000902 18 H : 0.000046278 0.000089353 0.000120639 19 H : -0.000013173 0.000120415 0.000085995 20 C : 0.000064941 -0.000068483 -0.000048324 21 C : 0.000051835 -0.000060613 -0.000032699 22 C : -0.000102245 -0.000048491 0.000060649 23 C : -0.000069458 0.000071165 0.000094273 24 C : 0.000035371 0.000092686 0.000019549 25 H : -0.000018891 0.000027511 0.000057150 26 H : 0.000109811 -0.000010797 0.000068277 27 H : 0.000058578 -0.000074221 0.000011976 28 H : -0.000014140 -0.000030042 0.000006521 29 H : -0.000053328 0.000036200 0.000018722 Difference to translation invariance: : -0.0005257764 0.0013251316 0.0009018962 Norm of the cartesian gradient ... 0.0018779303 RMS gradient ... 0.0002013353 MAX gradient ... 0.0009394707 ------- TIMINGS ------- Total SCF gradient time ... 25.864 sec One electron gradient .... 0.311 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 1.0%) RI-J Coulomb gradient .... 2.184 sec ( 8.4%) COSX gradient .... 14.122 sec ( 54.6%) XC gradient .... 5.982 sec ( 23.1%) CPCM gradient .... 2.039 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.009 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731147542 Eh Current gradient norm .... 0.001877930 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 .... 0.999910309 Lowest eigenvalues of augmented Hessian: -0.000001869 0.001201405 0.002733134 0.005535456 0.008166017 Length of the computed step .... 0.013394261 The final length of the internal step .... 0.013394261 Converting the step to cartesian space: Initial RMS(Int)= 0.0011085169 Transforming coordinates: Iter 0: RMS(Cart)= 0.0034690811 RMS(Int)= 0.0011086287 Iter 1: RMS(Cart)= 0.0000057027 RMS(Int)= 0.0000031378 Iter 2: RMS(Cart)= 0.0000000261 RMS(Int)= 0.0000000177 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000031854 0.0000050000 YES RMS gradient 0.0001017861 0.0001000000 NO MAX gradient 0.0008355822 0.0003000000 NO RMS step 0.0011085169 0.0020000000 YES MAX step 0.0053263547 0.0040000000 NO ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.05 Max(Dihed) 0.31 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(H 1,C 0) 1.0793 -0.000013 0.0000 1.0793 2. B(C 2,C 0) 1.4353 -0.000129 -0.0000 1.4353 3. B(C 3,C 2) 1.4691 0.000052 -0.0001 1.4690 4. B(O 4,C 3) 1.2343 -0.000836 0.0001 1.2344 5. B(N 5,C 3) 1.3493 0.000334 0.0000 1.3493 6. B(H 6,N 5) 1.0037 -0.000266 0.0001 1.0038 7. B(H 7,N 5) 1.0059 -0.000140 -0.0000 1.0058 8. B(C 8,C 0) 1.3853 -0.000113 0.0000 1.3853 9. B(C 9,C 8) 1.3693 -0.000077 0.0001 1.3694 10. B(C 10,C 2) 1.3648 -0.000157 0.0001 1.3648 11. B(N 11,C 10) 1.3493 0.000214 -0.0000 1.3493 12. B(N 11,C 9) 1.3966 0.000034 -0.0001 1.3965 13. B(C 12,N 11) 1.4458 -0.000114 0.0001 1.4459 14. B(H 13,C 10) 1.0818 0.000040 -0.0000 1.0818 15. B(H 14,C 8) 1.0838 -0.000061 -0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000027 0.0000 1.0784 17. B(C 16,C 12) 1.5046 0.000030 -0.0001 1.5045 18. B(H 17,C 12) 1.0946 0.000067 0.0000 1.0946 19. B(H 18,C 12) 1.0914 0.000057 -0.0000 1.0914 20. B(C 19,C 16) 1.3879 -0.000082 0.0001 1.3880 21. B(C 20,C 19) 1.3861 -0.000116 -0.0001 1.3860 22. B(C 21,C 20) 1.3845 -0.000150 0.0000 1.3845 23. B(C 22,C 21) 1.3870 -0.000110 -0.0001 1.3869 24. B(C 23,C 22) 1.3837 -0.000138 0.0000 1.3837 25. B(C 23,C 16) 1.3900 -0.000109 -0.0000 1.3900 26. B(H 24,C 23) 1.0846 -0.000012 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000006 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000029 -0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000032 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000031 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 -0.000024 0.01 119.76 32. A(C 2,C 0,C 8) 117.97 0.000017 0.01 117.98 33. A(H 1,C 0,C 8) 122.29 0.000007 -0.01 122.27 34. A(C 0,C 2,C 10) 118.55 -0.000001 -0.01 118.54 35. A(C 0,C 2,C 3) 119.35 -0.000202 0.03 119.38 36. A(C 3,C 2,C 10) 122.05 0.000202 -0.02 122.03 37. A(C 2,C 3,O 4) 120.62 0.000066 -0.00 120.61 38. A(O 4,C 3,N 5) 120.87 -0.000307 0.01 120.88 39. A(C 2,C 3,N 5) 118.52 0.000242 -0.01 118.51 40. A(C 3,N 5,H 7) 118.32 -0.000099 0.03 118.35 41. A(C 3,N 5,H 6) 123.02 0.000057 -0.01 123.01 42. A(H 6,N 5,H 7) 117.97 0.000042 0.04 118.02 43. A(C 0,C 8,H 14) 120.35 -0.000076 0.00 120.35 44. A(C 9,C 8,H 14) 117.90 -0.000001 0.00 117.90 45. A(C 0,C 8,C 9) 121.75 0.000077 -0.01 121.74 46. A(C 8,C 9,N 11) 119.25 -0.000027 0.00 119.25 47. A(N 11,C 9,H 15) 116.21 -0.000030 0.04 116.25 48. A(C 8,C 9,H 15) 124.54 0.000057 -0.04 124.50 49. A(C 2,C 10,N 11) 122.61 0.000050 0.00 122.62 50. A(N 11,C 10,H 13) 114.53 -0.000082 0.03 114.55 51. A(C 2,C 10,H 13) 122.84 0.000031 -0.03 122.81 52. A(C 10,N 11,C 12) 121.29 0.000153 -0.02 121.27 53. A(C 9,N 11,C 12) 118.80 -0.000037 0.02 118.82 54. A(C 9,N 11,C 10) 119.86 -0.000116 0.00 119.86 55. A(H 17,C 12,H 18) 107.11 -0.000012 -0.01 107.09 56. A(C 16,C 12,H 18) 110.07 -0.000008 0.05 110.12 57. A(N 11,C 12,H 18) 107.34 -0.000036 -0.03 107.31 58. A(C 16,C 12,H 17) 109.46 -0.000088 -0.00 109.45 59. A(N 11,C 12,H 17) 109.16 0.000027 0.03 109.19 60. A(N 11,C 12,C 16) 113.49 0.000112 -0.03 113.46 61. A(C 12,C 16,C 19) 120.14 -0.000021 0.01 120.16 62. A(C 19,C 16,C 23) 118.93 0.000017 -0.01 118.91 63. A(C 12,C 16,C 23) 120.92 0.000005 0.00 120.93 64. A(C 20,C 19,H 25) 119.83 -0.000033 0.01 119.83 65. A(C 16,C 19,H 25) 119.54 0.000033 -0.02 119.53 66. A(C 16,C 19,C 20) 120.63 -0.000000 0.01 120.64 67. A(C 21,C 20,H 26) 120.13 0.000018 -0.01 120.11 68. A(C 19,C 20,H 26) 119.78 0.000008 0.02 119.80 69. A(C 19,C 20,C 21) 120.08 -0.000026 -0.00 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000006 -0.00 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000023 0.01 120.21 72. A(C 20,C 21,C 22) 119.64 0.000029 -0.01 119.63 73. A(C 23,C 22,H 28) 119.76 -0.000007 -0.00 119.75 74. A(C 21,C 22,H 28) 120.09 -0.000008 -0.00 120.09 75. A(C 21,C 22,C 23) 120.15 0.000015 0.00 120.15 76. A(C 22,C 23,H 24) 119.67 0.000024 -0.02 119.65 77. A(C 16,C 23,H 24) 119.75 0.000010 0.02 119.77 78. A(C 16,C 23,C 22) 120.57 -0.000034 0.01 120.58 79. D(C 10,C 2,C 0,C 8) -0.84 0.000023 -0.05 -0.89 80. D(C 3,C 2,C 0,C 8) -178.55 0.000039 -0.04 -178.60 81. D(C 3,C 2,C 0,H 1) 1.58 0.000028 -0.05 1.52 82. D(C 10,C 2,C 0,H 1) 179.29 0.000012 -0.06 179.23 83. D(N 5,C 3,C 2,C 10) 16.35 -0.000040 0.29 16.64 84. D(O 4,C 3,C 2,C 10) -163.82 0.000002 0.23 -163.59 85. D(N 5,C 3,C 2,C 0) -166.01 -0.000062 0.28 -165.74 86. D(O 4,C 3,C 2,C 0) 13.81 -0.000020 0.22 14.03 87. D(H 7,N 5,C 3,O 4) 0.66 -0.000033 0.31 0.97 88. D(H 6,N 5,C 3,O 4) -169.63 -0.000039 -0.14 -169.77 89. D(H 7,N 5,C 3,C 2) -179.51 0.000009 0.24 -179.27 90. D(H 6,N 5,C 3,C 2) 10.19 0.000003 -0.20 10.00 91. D(C 9,C 8,C 0,C 2) 0.20 -0.000007 0.01 0.20 92. D(C 9,C 8,C 0,H 1) -179.94 0.000005 0.02 -179.92 93. D(H 14,C 8,C 0,H 1) -0.06 0.000002 0.03 -0.03 94. D(H 14,C 8,C 0,C 2) -179.93 -0.000010 0.02 -179.91 95. D(H 15,C 9,C 8,H 14) 0.60 0.000013 0.03 0.63 96. D(N 11,C 9,C 8,H 14) -179.72 -0.000007 0.04 -179.68 97. D(N 11,C 9,C 8,C 0) 0.16 -0.000009 0.05 0.21 98. D(H 15,C 9,C 8,C 0) -179.52 0.000010 0.04 -179.47 99. D(H 13,C 10,C 2,C 3) 0.65 -0.000018 0.08 0.73 100. D(H 13,C 10,C 2,C 0) -177.00 0.000009 0.09 -176.91 101. D(N 11,C 10,C 2,C 3) 178.82 -0.000051 0.04 178.86 102. D(N 11,C 10,C 2,C 0) 1.17 -0.000024 0.05 1.21 103. D(C 9,N 11,C 10,H 13) 177.49 -0.000021 -0.03 177.47 104. D(C 9,N 11,C 10,C 2) -0.82 0.000008 0.01 -0.80 105. D(C 12,N 11,C 9,H 15) -2.77 -0.000016 0.00 -2.77 106. D(C 12,N 11,C 9,C 8) 177.52 0.000002 -0.00 177.52 107. D(C 10,N 11,C 9,H 15) 179.83 -0.000009 -0.05 179.78 108. D(C 12,N 11,C 10,C 2) -178.15 0.000021 -0.05 -178.20 109. D(C 10,N 11,C 9,C 8) 0.13 0.000009 -0.06 0.07 110. D(C 12,N 11,C 10,H 13) 0.16 -0.000008 -0.09 0.07 111. D(H 18,C 12,N 11,C 10) 1.96 -0.000022 0.09 2.05 112. D(H 18,C 12,N 11,C 9) -175.40 -0.000007 0.03 -175.36 113. D(H 17,C 12,N 11,C 10) 117.73 -0.000041 0.08 117.81 114. D(H 17,C 12,N 11,C 9) -59.63 -0.000026 0.02 -59.61 115. D(C 16,C 12,N 11,C 10) -119.89 -0.000058 0.07 -119.82 116. D(C 16,C 12,N 11,C 9) 62.76 -0.000043 0.01 62.76 117. D(C 23,C 16,C 12,H 18) -73.00 -0.000061 0.08 -72.92 118. D(C 23,C 16,C 12,H 17) 169.54 0.000010 0.07 169.60 119. D(C 23,C 16,C 12,N 11) 47.32 -0.000037 0.06 47.37 120. D(C 19,C 16,C 12,H 18) 106.02 -0.000045 0.08 106.09 121. D(C 19,C 16,C 12,H 17) -11.45 0.000027 0.07 -11.38 122. D(C 19,C 16,C 12,N 11) -133.67 -0.000020 0.06 -133.61 123. D(H 25,C 19,C 16,C 23) -179.22 0.000007 -0.01 -179.23 124. D(H 25,C 19,C 16,C 12) 1.75 -0.000008 -0.01 1.74 125. D(C 20,C 19,C 16,C 23) 0.59 0.000006 -0.01 0.58 126. D(C 20,C 19,C 16,C 12) -178.44 -0.000010 -0.01 -178.46 127. D(H 26,C 20,C 19,H 25) 0.12 -0.000000 0.01 0.13 128. D(H 26,C 20,C 19,C 16) -179.69 0.000002 0.01 -179.68 129. D(C 21,C 20,C 19,H 25) 179.25 -0.000005 0.01 179.26 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000003 0.01 -0.55 131. D(H 27,C 21,C 20,H 26) -0.64 0.000001 -0.01 -0.65 132. D(H 27,C 21,C 20,C 19) -179.77 0.000007 -0.01 -179.78 133. D(C 22,C 21,C 20,H 26) 179.35 -0.000005 -0.01 179.34 134. D(C 22,C 21,C 20,C 19) 0.22 0.000000 -0.01 0.22 135. D(H 28,C 22,C 21,H 27) 0.19 0.000008 0.00 0.19 136. D(H 28,C 22,C 21,C 20) -179.80 0.000014 -0.00 -179.80 137. D(C 23,C 22,C 21,H 27) -179.94 -0.000005 0.01 -179.93 138. D(C 23,C 22,C 21,C 20) 0.07 0.000001 0.00 0.08 139. D(H 24,C 23,C 16,C 12) -1.49 -0.000016 0.00 -1.49 140. D(C 22,C 23,C 16,C 19) -0.29 -0.000004 0.00 -0.29 141. D(C 22,C 23,C 16,C 12) 178.73 0.000011 0.00 178.74 142. D(H 24,C 23,C 22,H 28) 0.07 0.000016 0.01 0.07 143. D(H 24,C 23,C 22,C 21) -179.81 0.000029 0.00 -179.81 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000012 0.00 179.84 145. D(C 16,C 23,C 22,C 21) -0.04 0.000001 -0.00 -0.04 146. D(H 24,C 23,C 16,C 19) 179.48 -0.000032 0.00 179.48 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 45 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065418 0.258497 0.443824 H -0.176245 -0.792707 0.405354 C -0.721240 1.198034 -0.303460 C -1.867946 0.716869 -1.085415 O -2.316713 -0.419444 -0.908966 N -2.414430 1.542653 -2.001962 H -1.990669 2.409551 -2.278577 H -3.206527 1.214877 -2.528151 C 1.122021 0.747559 1.194525 C 1.418054 2.083876 1.236828 C -0.403769 2.523076 -0.224350 N 0.632992 2.980095 0.508309 C 0.919930 4.394106 0.602399 H -0.979121 3.294167 -0.719038 H 1.742189 0.072141 1.772252 H 2.233289 2.511443 1.798612 C 2.286087 4.763261 0.091682 H 0.822244 4.712499 1.645135 H 0.151530 4.920009 0.033058 C 3.101711 5.608919 0.830702 C 4.349187 5.981038 0.354821 C 4.798978 5.500449 -0.863194 C 3.992866 4.649538 -1.604577 C 2.745486 4.284618 -1.129719 H 2.123076 3.616218 -1.714732 H 2.758355 5.978230 1.791028 H 4.977236 6.638054 0.945788 H 5.775413 5.787126 -1.235560 H 4.338808 4.266389 -2.557434 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.123622 0.488488 0.838705 1 H 1.0000 0 1.008 -0.333055 -1.497999 0.766008 2 C 6.0000 0 12.011 -1.362946 2.263957 -0.573456 3 C 6.0000 0 12.011 -3.529906 1.354686 -2.051136 4 O 8.0000 0 15.999 -4.377954 -0.792635 -1.717697 5 N 7.0000 0 14.007 -4.562611 2.915192 -3.783161 6 H 1.0000 0 1.008 -3.761819 4.553391 -4.305887 7 H 1.0000 0 1.008 -6.059457 2.295785 -4.777513 8 C 6.0000 0 12.011 2.120312 1.412682 2.257325 9 C 6.0000 0 12.011 2.679734 3.937954 2.337267 10 C 6.0000 0 12.011 -0.763013 4.767922 -0.423961 11 N 7.0000 0 14.007 1.196181 5.631564 0.960565 12 C 6.0000 0 12.011 1.738415 8.303657 1.138369 13 H 1.0000 0 1.008 -1.850271 6.225074 -1.358785 14 H 1.0000 0 1.008 3.292259 0.136326 3.349072 15 H 1.0000 0 1.008 4.220305 4.745939 3.398884 16 C 6.0000 0 12.011 4.320079 9.001258 0.173254 17 H 1.0000 0 1.008 1.553815 8.905333 3.108854 18 H 1.0000 0 1.008 0.286351 9.297469 0.062470 19 C 6.0000 0 12.011 5.861385 10.599321 1.569799 20 C 6.0000 0 12.011 8.218772 11.302523 0.670514 21 C 6.0000 0 12.011 9.068755 10.394341 -1.631201 22 C 6.0000 0 12.011 7.545423 8.786354 -3.032212 23 C 6.0000 0 12.011 5.188218 8.096755 -2.134860 24 H 1.0000 0 1.008 4.012031 6.833662 -3.240373 25 H 1.0000 0 1.008 5.212536 11.297217 3.384552 26 H 1.0000 0 1.008 9.405613 12.544105 1.787281 27 H 1.0000 0 1.008 10.913949 10.936082 -2.334870 28 H 1.0000 0 1.008 8.199159 8.062307 -4.832849 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079310053066 0.00000000 0.00000000 C 1 2 0 1.435267842541 119.75439533 0.00000000 C 3 1 2 1.468981768259 119.37883875 1.52229022 O 4 3 1 1.234396456118 120.61235285 14.03093260 N 4 3 1 1.349305093263 118.50782676 194.26403024 H 6 4 3 1.003793067804 123.00761840 9.99662330 H 6 4 3 1.005847467926 118.34999889 180.73381533 C 1 2 3 1.385331843504 122.27098085 180.12548874 C 9 1 2 1.369367401592 121.74453774 180.08005128 C 3 1 2 1.364837449606 118.54520895 179.22856216 N 11 3 1 1.349270330028 122.61871834 1.21400059 C 12 11 3 1.445894924761 121.26979021 181.80383636 H 11 3 1 1.081817222717 122.80469379 183.08551295 H 9 1 2 1.083774348853 120.35123323 359.97121522 H 10 9 1 1.078435063914 124.50062036 180.52626780 C 13 12 11 1.504490842556 113.45763331 240.18174350 H 13 12 11 1.094630098443 109.19188586 117.80770106 H 13 12 11 1.091403193564 107.31165595 2.05427196 C 17 13 12 1.387995682999 120.15556496 226.38870879 C 20 17 13 1.386048266330 120.64020722 181.54632548 C 21 20 17 1.384499306020 120.08301848 359.44959944 C 22 21 20 1.386908261493 119.63148654 0.21520515 C 23 22 21 1.383695366139 120.15391183 0.07668002 H 24 23 22 1.084616742740 119.65268749 180.19247901 H 20 17 13 1.084669955489 119.52662579 1.73704242 H 21 20 17 1.084139936440 119.79760949 180.32413190 H 22 21 20 1.083635148870 120.21275719 180.22423062 H 23 22 21 1.083703617207 120.09205538 180.19819810 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039600413882 0.00000000 0.00000000 C 1 2 0 2.712263151227 119.75439533 0.00000000 C 3 1 2 2.775973237733 119.37883875 1.52229022 O 4 3 1 2.332671242747 120.61235285 14.03093260 N 4 3 1 2.549817097371 118.50782676 194.26403024 H 6 4 3 1.896893993279 123.00761840 9.99662330 H 6 4 3 1.900776246879 118.34999889 180.73381533 C 1 2 3 2.617897788823 122.27098085 180.12548874 C 9 1 2 2.587729365729 121.74453774 180.08005128 C 3 1 2 2.579168997074 118.54520895 179.22856216 N 11 3 1 2.549751404378 122.61871834 1.21400059 C 12 11 3 2.732345426225 121.26979021 181.80383636 H 11 3 1 2.044338277895 122.80469379 183.08551295 H 9 1 2 2.048036710302 120.35123323 359.97121522 H 10 9 1 2.037946924015 124.50062036 180.52626780 C 13 12 11 2.843075663423 113.45763331 240.18174350 H 13 12 11 2.068551104005 109.19188586 117.80770106 H 13 12 11 2.062453137523 107.31165595 2.05427196 C 17 13 12 2.622931715933 120.15556496 226.38870879 C 20 17 13 2.619251631759 120.64020722 181.54632548 C 21 20 17 2.616324520982 120.08301848 359.44959944 C 22 21 20 2.620876787095 119.63148654 0.21520515 C 23 22 21 2.614805294779 120.15391183 0.07668002 H 24 23 22 2.049628604045 119.65268749 180.19247901 H 20 17 13 2.049729161566 119.52662579 1.73704242 H 21 20 17 2.048727570718 119.79760949 180.32413190 H 22 21 20 2.047773660455 120.21275719 180.22423062 H 23 22 21 2.047903046862 120.09205538 180.19819810 ************************************************************ * 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 ... 7.783e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33444 ( 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 ... 33444 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.10 (52.68%) Average number of basis functions per batch ... 303.07 (52.80%) Average number of large shells per batch ... 85.63 (71.30%) Average number of large basis fcns per batch ... 221.01 (72.92%) Maximum spatial batch extension ... 16.85, 14.46, 18.19 au Average spatial batch extension ... 0.39, 0.34, 0.44 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12214 ( 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 ... 12214 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.63 (55.10%) Average number of basis functions per batch ... 317.33 (55.28%) Average number of large shells per batch ... 91.22 (72.61%) Average number of large basis fcns per batch ... 236.48 (74.52%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.45, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15429 ( 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 ... 15429 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.12 (54.44%) Average number of basis functions per batch ... 314.18 (54.74%) Average number of large shells per batch ... 89.61 (72.19%) Average number of large basis fcns per batch ... 231.42 (73.66%) Maximum spatial batch extension ... 13.77, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29136 ( 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 ... 29136 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.90 (53.03%) Average number of basis functions per batch ... 306.23 (53.35%) Average number of large shells per batch ... 86.83 (71.82%) Average number of large basis fcns per batch ... 224.17 (73.20%) Maximum spatial batch extension ... 16.14, 13.97, 16.96 au Average spatial batch extension ... 0.42, 0.37, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.619 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 946 GEPOL Volume ... 1749.0313 GEPOL Surface-area ... 908.4767 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7306129346 0.000000000000 0.00025951 0.00000304 0.0006431 0.000555409 1 -686.7306169183 -0.000003983652 0.00044997 0.00000553 0.0005789 0.000501676 2 -686.7306233274 -0.000006409122 0.00074203 0.00000879 0.0004631 0.000402895 *** 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 -686.73063076 -0.0000074302 0.000278 0.000278 0.001120 0.000013 *** Restarting incremental Fock matrix formation *** 4 -686.73063493 -0.0000041729 0.000006 0.000099 0.000078 0.000000 5 -686.73063497 -0.0000000349 0.000007 0.000017 0.000064 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127530 ( 0.2 sec) 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 0.8 sec Total number of grid points ... 127530 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.77 (49.46%) Average number of basis functions per batch ... 283.40 (49.37%) Average number of large shells per batch ... 78.71 (69.80%) Average number of large basis fcns per batch ... 200.92 (70.90%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000553215 Integrated number of electrons ... 113.000207745 Previous integrated no of electrons ... 112.992871795 Old exchange energy = -10.865395821 Eh New exchange energy = -10.865325288 Eh Exchange energy change after final integration = 0.000070532 Eh Total energy after final integration = -686.731117649 Eh Final COS-X integration done in = 13.463 sec Total Energy : -686.73111765 Eh -18686.90374 eV Last Energy change ... -1.3395e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758944 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008944 Total SCF time: 0 days 0 hours 1 min 13 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731117649368 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000033962 0.000150226 -0.000002764 2 H : -0.000075984 0.000075676 -0.000025532 3 C : -0.000085509 0.000167525 0.000011471 4 C : 0.000051312 -0.000739865 0.000538836 5 O : 0.000071234 0.000840457 -0.000149199 6 N : -0.000449392 0.000488213 -0.000414913 7 H : -0.000015126 0.000049153 0.000118192 8 H : 0.000001740 0.000160192 0.000211207 9 C : -0.000101566 0.000015159 -0.000037369 10 C : 0.000013500 -0.000013708 0.000047718 11 C : -0.000191131 -0.000270141 0.000069983 12 N : 0.000069527 0.000341489 0.000011092 13 C : 0.000110205 -0.000219648 0.000014795 14 H : -0.000042091 0.000107922 0.000113347 15 H : -0.000099023 0.000002112 -0.000079362 16 H : 0.000027990 -0.000056660 -0.000038559 17 C : 0.000094580 0.000052241 0.000051954 18 H : 0.000053004 0.000142551 0.000107025 19 H : -0.000069898 0.000070442 0.000124297 20 C : 0.000172599 -0.000042601 -0.000094956 21 C : -0.000019129 -0.000060875 0.000015406 22 C : -0.000085711 -0.000062201 0.000032002 23 C : -0.000069917 0.000082689 0.000121013 24 C : 0.000032484 0.000122347 0.000064311 25 H : 0.000004153 0.000025105 0.000034910 26 H : 0.000089297 -0.000017149 0.000061716 27 H : 0.000081122 -0.000083935 -0.000006907 28 H : -0.000019255 -0.000032003 -0.000002055 29 H : -0.000049086 0.000039386 0.000018005 Difference to translation invariance: : -0.0005340320 0.0013341002 0.0009156633 Norm of the cartesian gradient ... 0.0017073667 RMS gradient ... 0.0001830489 MAX gradient ... 0.0008404568 ------- TIMINGS ------- Total SCF gradient time ... 25.901 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.242 sec ( 0.9%) RI-J Coulomb gradient .... 2.109 sec ( 8.1%) COSX gradient .... 14.307 sec ( 55.2%) XC gradient .... 6.084 sec ( 23.5%) CPCM gradient .... 2.072 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.041 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731117649 Eh Current gradient norm .... 0.001707367 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 .... 0.999989790 Lowest eigenvalues of augmented Hessian: -0.000000846 0.001195846 0.002748396 0.005623664 0.008231522 Length of the computed step .... 0.004518833 The final length of the internal step .... 0.004518833 Converting the step to cartesian space: Initial RMS(Int)= 0.0003739813 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012730378 RMS(Int)= 0.0003739140 Iter 1: RMS(Cart)= 0.0000007979 RMS(Int)= 0.0000004443 Iter 2: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000005 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000298929 0.0000050000 NO RMS gradient 0.0000902350 0.0001000000 YES MAX gradient 0.0007395771 0.0003000000 NO RMS step 0.0003739813 0.0020000000 YES MAX step 0.0022021002 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0793 -0.000015 -0.0000 1.0793 2. B(C 2,C 0) 1.4353 -0.000114 0.0000 1.4353 3. B(C 3,C 2) 1.4690 -0.000104 0.0000 1.4690 4. B(O 4,C 3) 1.2344 -0.000740 -0.0000 1.2344 5. B(N 5,C 3) 1.3493 0.000414 -0.0000 1.3493 6. B(H 6,N 5) 1.0038 -0.000077 -0.0001 1.0037 7. B(H 7,N 5) 1.0058 -0.000144 0.0000 1.0059 8. B(C 8,C 0) 1.3853 -0.000093 -0.0000 1.3853 9. B(C 9,C 8) 1.3694 -0.000001 0.0000 1.3694 10. B(C 10,C 2) 1.3648 -0.000209 -0.0000 1.3648 11. B(N 11,C 10) 1.3493 0.000149 -0.0000 1.3493 12. B(N 11,C 9) 1.3965 0.000041 0.0000 1.3965 13. B(C 12,N 11) 1.4459 -0.000086 -0.0000 1.4459 14. B(H 13,C 10) 1.0818 -0.000004 0.0000 1.0818 15. B(H 14,C 8) 1.0838 -0.000056 0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000021 -0.0000 1.0784 17. B(C 16,C 12) 1.5045 0.000018 0.0000 1.5045 18. B(H 17,C 12) 1.0946 0.000069 0.0000 1.0946 19. B(H 18,C 12) 1.0914 0.000051 0.0000 1.0914 20. B(C 19,C 16) 1.3880 -0.000049 -0.0000 1.3880 21. B(C 20,C 19) 1.3860 -0.000133 0.0000 1.3861 22. B(C 21,C 20) 1.3845 -0.000137 0.0000 1.3845 23. B(C 22,C 21) 1.3869 -0.000160 0.0000 1.3869 24. B(C 23,C 22) 1.3837 -0.000156 0.0000 1.3837 25. B(C 23,C 16) 1.3900 -0.000117 0.0000 1.3900 26. B(H 24,C 23) 1.0846 -0.000010 -0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000002 -0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000034 0.0000 1.0841 29. B(H 27,C 21) 1.0836 -0.000034 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000028 -0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 -0.000007 0.00 119.76 32. A(C 2,C 0,C 8) 117.97 0.000025 -0.00 117.97 33. A(H 1,C 0,C 8) 122.27 -0.000017 0.01 122.28 34. A(C 0,C 2,C 10) 118.55 -0.000016 0.00 118.55 35. A(C 0,C 2,C 3) 119.38 0.000054 -0.01 119.37 36. A(C 3,C 2,C 10) 122.03 -0.000037 0.01 122.04 37. A(C 2,C 3,O 4) 120.61 0.000118 0.00 120.62 38. A(O 4,C 3,N 5) 120.88 -0.000157 -0.01 120.87 39. A(C 2,C 3,N 5) 118.51 0.000038 0.01 118.51 40. A(C 3,N 5,H 7) 118.35 -0.000063 -0.01 118.34 41. A(C 3,N 5,H 6) 123.01 -0.000056 0.02 123.03 42. A(H 6,N 5,H 7) 118.02 0.000111 -0.01 118.00 43. A(C 0,C 8,H 14) 120.35 -0.000064 -0.00 120.35 44. A(C 9,C 8,H 14) 117.90 0.000011 -0.00 117.90 45. A(C 0,C 8,C 9) 121.74 0.000053 0.00 121.75 46. A(C 8,C 9,N 11) 119.25 -0.000049 -0.00 119.25 47. A(N 11,C 9,H 15) 116.25 0.000055 -0.01 116.24 48. A(C 8,C 9,H 15) 124.50 -0.000006 0.02 124.52 49. A(C 2,C 10,N 11) 122.62 0.000094 0.00 122.62 50. A(N 11,C 10,H 13) 114.55 -0.000052 -0.01 114.54 51. A(C 2,C 10,H 13) 122.80 -0.000041 0.01 122.82 52. A(C 10,N 11,C 12) 121.27 0.000011 0.00 121.27 53. A(C 9,N 11,C 12) 118.82 0.000098 -0.01 118.82 54. A(C 9,N 11,C 10) 119.86 -0.000108 0.00 119.86 55. A(H 17,C 12,H 18) 107.09 -0.000042 0.01 107.10 56. A(C 16,C 12,H 18) 110.12 0.000046 -0.02 110.10 57. A(N 11,C 12,H 18) 107.31 -0.000075 0.01 107.32 58. A(C 16,C 12,H 17) 109.45 -0.000049 0.01 109.46 59. A(N 11,C 12,H 17) 109.19 0.000113 -0.02 109.17 60. A(N 11,C 12,C 16) 113.46 0.000005 0.01 113.47 61. A(C 12,C 16,C 19) 120.16 0.000100 -0.00 120.15 62. A(C 19,C 16,C 23) 118.91 -0.000035 0.01 118.92 63. A(C 12,C 16,C 23) 120.93 -0.000065 -0.00 120.92 64. A(C 20,C 19,H 25) 119.83 -0.000020 -0.00 119.83 65. A(C 16,C 19,H 25) 119.53 0.000005 0.01 119.53 66. A(C 16,C 19,C 20) 120.64 0.000015 -0.00 120.64 67. A(C 21,C 20,H 26) 120.11 -0.000020 0.01 120.12 68. A(C 19,C 20,H 26) 119.80 0.000038 -0.01 119.79 69. A(C 19,C 20,C 21) 120.08 -0.000019 0.00 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000011 0.00 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000001 -0.00 120.21 72. A(C 20,C 21,C 22) 119.63 0.000012 0.00 119.63 73. A(C 23,C 22,H 28) 119.75 -0.000011 0.00 119.75 74. A(C 21,C 22,H 28) 120.09 -0.000016 0.00 120.09 75. A(C 21,C 22,C 23) 120.15 0.000027 -0.00 120.15 76. A(C 22,C 23,H 24) 119.65 -0.000026 0.01 119.66 77. A(C 16,C 23,H 24) 119.77 0.000026 -0.01 119.76 78. A(C 16,C 23,C 22) 120.58 0.000000 -0.00 120.58 79. D(C 10,C 2,C 0,C 8) -0.89 -0.000033 0.01 -0.88 80. D(C 3,C 2,C 0,C 8) -178.60 -0.000048 0.01 -178.59 81. D(C 3,C 2,C 0,H 1) 1.52 -0.000022 0.01 1.53 82. D(C 10,C 2,C 0,H 1) 179.23 -0.000007 0.02 179.25 83. D(N 5,C 3,C 2,C 10) 16.64 0.000058 -0.13 16.51 84. D(O 4,C 3,C 2,C 10) -163.59 0.000041 -0.11 -163.70 85. D(N 5,C 3,C 2,C 0) -165.74 0.000075 -0.12 -165.85 86. D(O 4,C 3,C 2,C 0) 14.03 0.000058 -0.10 13.93 87. D(H 7,N 5,C 3,O 4) 0.97 0.000011 -0.04 0.93 88. D(H 6,N 5,C 3,O 4) -169.77 0.000061 -0.04 -169.81 89. D(H 7,N 5,C 3,C 2) -179.27 -0.000005 -0.02 -179.29 90. D(H 6,N 5,C 3,C 2) 10.00 0.000045 -0.02 9.98 91. D(C 9,C 8,C 0,C 2) 0.20 -0.000007 0.01 0.21 92. D(C 9,C 8,C 0,H 1) -179.92 -0.000034 0.01 -179.91 93. D(H 14,C 8,C 0,H 1) -0.03 -0.000010 -0.01 -0.04 94. D(H 14,C 8,C 0,C 2) -179.91 0.000017 -0.00 -179.91 95. D(H 15,C 9,C 8,H 14) 0.63 0.000013 -0.01 0.63 96. D(N 11,C 9,C 8,H 14) -179.68 0.000008 -0.01 -179.69 97. D(N 11,C 9,C 8,C 0) 0.21 0.000031 -0.03 0.19 98. D(H 15,C 9,C 8,C 0) -179.47 0.000037 -0.02 -179.49 99. D(H 13,C 10,C 2,C 3) 0.73 0.000035 -0.02 0.71 100. D(H 13,C 10,C 2,C 0) -176.91 0.000017 -0.03 -176.94 101. D(N 11,C 10,C 2,C 3) 178.86 0.000069 -0.01 178.84 102. D(N 11,C 10,C 2,C 0) 1.21 0.000051 -0.02 1.19 103. D(C 9,N 11,C 10,H 13) 177.47 0.000004 0.01 177.48 104. D(C 9,N 11,C 10,C 2) -0.80 -0.000026 0.01 -0.80 105. D(C 12,N 11,C 9,H 15) -2.77 -0.000006 -0.01 -2.78 106. D(C 12,N 11,C 9,C 8) 177.52 -0.000001 -0.00 177.52 107. D(C 10,N 11,C 9,H 15) 179.78 -0.000021 0.01 179.79 108. D(C 12,N 11,C 10,C 2) -178.20 -0.000044 0.03 -178.17 109. D(C 10,N 11,C 9,C 8) 0.07 -0.000016 0.02 0.08 110. D(C 12,N 11,C 10,H 13) 0.07 -0.000013 0.03 0.11 111. D(H 18,C 12,N 11,C 10) 2.05 0.000040 -0.02 2.04 112. D(H 18,C 12,N 11,C 9) -175.36 0.000028 0.01 -175.36 113. D(H 17,C 12,N 11,C 10) 117.81 0.000007 -0.01 117.80 114. D(H 17,C 12,N 11,C 9) -59.61 -0.000004 0.01 -59.60 115. D(C 16,C 12,N 11,C 10) -119.82 0.000031 -0.00 -119.82 116. D(C 16,C 12,N 11,C 9) 62.76 0.000019 0.02 62.78 117. D(C 23,C 16,C 12,H 18) -72.92 -0.000012 -0.01 -72.93 118. D(C 23,C 16,C 12,H 17) 169.60 0.000042 -0.01 169.59 119. D(C 23,C 16,C 12,N 11) 47.37 -0.000072 0.00 47.37 120. D(C 19,C 16,C 12,H 18) 106.09 -0.000018 -0.02 106.08 121. D(C 19,C 16,C 12,H 17) -11.38 0.000035 -0.02 -11.40 122. D(C 19,C 16,C 12,N 11) -133.61 -0.000078 -0.01 -133.62 123. D(H 25,C 19,C 16,C 23) -179.23 0.000000 0.00 -179.23 124. D(H 25,C 19,C 16,C 12) 1.74 0.000007 0.01 1.75 125. D(C 20,C 19,C 16,C 23) 0.58 0.000009 -0.00 0.58 126. D(C 20,C 19,C 16,C 12) -178.45 0.000016 0.01 -178.44 127. D(H 26,C 20,C 19,H 25) 0.13 0.000008 -0.01 0.13 128. D(H 26,C 20,C 19,C 16) -179.68 -0.000001 -0.01 -179.68 129. D(C 21,C 20,C 19,H 25) 179.26 0.000007 -0.00 179.25 130. D(C 21,C 20,C 19,C 16) -0.55 -0.000002 -0.00 -0.55 131. D(H 27,C 21,C 20,H 26) -0.65 -0.000002 0.01 -0.65 132. D(H 27,C 21,C 20,C 19) -179.78 -0.000002 0.00 -179.77 133. D(C 22,C 21,C 20,H 26) 179.34 -0.000005 0.01 179.34 134. D(C 22,C 21,C 20,C 19) 0.22 -0.000004 0.00 0.22 135. D(H 28,C 22,C 21,H 27) 0.19 0.000008 -0.00 0.19 136. D(H 28,C 22,C 21,C 20) -179.80 0.000010 0.00 -179.80 137. D(C 23,C 22,C 21,H 27) -179.93 0.000001 -0.00 -179.93 138. D(C 23,C 22,C 21,C 20) 0.08 0.000003 0.00 0.08 139. D(H 24,C 23,C 16,C 12) -1.49 -0.000031 -0.00 -1.49 140. D(C 22,C 23,C 16,C 19) -0.29 -0.000010 0.00 -0.29 141. D(C 22,C 23,C 16,C 12) 178.74 -0.000015 -0.01 178.73 142. D(H 24,C 23,C 22,H 28) 0.07 0.000013 -0.01 0.06 143. D(H 24,C 23,C 22,C 21) -179.81 0.000020 -0.01 -179.82 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000003 -0.00 179.84 145. D(C 16,C 23,C 22,C 21) -0.04 0.000004 -0.00 -0.04 146. D(H 24,C 23,C 16,C 19) 179.48 -0.000026 0.01 179.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 46 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065157 0.258290 0.443918 H -0.176648 -0.792883 0.405602 C -0.721241 1.197835 -0.303705 C -1.868004 0.716516 -1.085547 O -2.315824 -0.420310 -0.910012 N -2.415938 1.542799 -2.000734 H -1.993677 2.410586 -2.276654 H -3.207857 1.214562 -2.526924 C 1.121710 0.747420 1.194601 C 1.417878 2.083711 1.236808 C -0.403398 2.522778 -0.225112 N 0.633237 2.979824 0.507688 C 0.920285 4.393784 0.601742 H -0.978164 3.293962 -0.720345 H 1.741676 0.072067 1.772634 H 2.232861 2.511552 1.798735 C 2.286541 4.763140 0.091428 H 0.822191 4.711931 1.644517 H 0.152297 4.919905 0.032047 C 3.101688 5.609038 0.830654 C 4.349190 5.981505 0.355029 C 4.799418 5.500978 -0.862856 C 3.993727 4.649796 -1.604452 C 2.746314 4.284575 -1.129880 H 2.124034 3.616093 -1.714935 H 2.758074 5.978288 1.790910 H 4.976792 6.638796 0.946171 H 5.775883 5.787909 -1.234950 H 4.340011 4.266694 -2.557201 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.123128 0.488097 0.838884 1 H 1.0000 0 1.008 -0.333816 -1.498332 0.766476 2 C 6.0000 0 12.011 -1.362947 2.263580 -0.573919 3 C 6.0000 0 12.011 -3.530016 1.354020 -2.051386 4 O 8.0000 0 15.999 -4.376273 -0.794270 -1.719673 5 N 7.0000 0 14.007 -4.565461 2.915467 -3.780840 6 H 1.0000 0 1.008 -3.767503 4.555347 -4.302253 7 H 1.0000 0 1.008 -6.061972 2.295190 -4.775194 8 C 6.0000 0 12.011 2.119725 1.412420 2.257469 9 C 6.0000 0 12.011 2.679401 3.937643 2.337229 10 C 6.0000 0 12.011 -0.762312 4.767359 -0.425400 11 N 7.0000 0 14.007 1.196645 5.631051 0.959392 12 C 6.0000 0 12.011 1.739086 8.303049 1.137128 13 H 1.0000 0 1.008 -1.848462 6.224685 -1.361254 14 H 1.0000 0 1.008 3.291291 0.136187 3.349793 15 H 1.0000 0 1.008 4.219496 4.746145 3.399116 16 C 6.0000 0 12.011 4.320936 9.001031 0.172775 17 H 1.0000 0 1.008 1.553716 8.904259 3.107686 18 H 1.0000 0 1.008 0.287799 9.297273 0.060560 19 C 6.0000 0 12.011 5.861340 10.599546 1.569709 20 C 6.0000 0 12.011 8.218777 11.303407 0.670908 21 C 6.0000 0 12.011 9.069585 10.395341 -1.630561 22 C 6.0000 0 12.011 7.547050 8.786841 -3.031974 23 C 6.0000 0 12.011 5.189781 8.096673 -2.135164 24 H 1.0000 0 1.008 4.013843 6.833425 -3.240757 25 H 1.0000 0 1.008 5.212004 11.297328 3.384329 26 H 1.0000 0 1.008 9.404773 12.545506 1.788004 27 H 1.0000 0 1.008 10.914837 10.937563 -2.333717 28 H 1.0000 0 1.008 8.201432 8.062883 -4.832410 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079306381704 0.00000000 0.00000000 C 1 2 0 1.435307096136 119.75499610 0.00000000 C 3 1 2 1.469017029060 119.37031295 1.53327320 O 4 3 1 1.234394143657 120.61504874 13.93190893 N 4 3 1 1.349274635004 118.51308787 194.14564607 H 6 4 3 1.003738424732 123.02871214 9.98053669 H 6 4 3 1.005857926430 118.34044047 180.71357327 C 1 2 3 1.385308172539 122.27530745 180.13044980 C 9 1 2 1.369368111301 121.74985419 180.08535563 C 3 1 2 1.364797994575 118.54752464 179.24691054 N 11 3 1 1.349259591728 122.61887394 1.19177614 C 12 11 3 1.445864936186 121.27350488 181.83166673 H 11 3 1 1.081820485158 122.81634211 183.05886206 H 9 1 2 1.083781623455 120.34983303 359.96288528 H 10 9 1 1.078428195526 124.51695001 180.50799876 C 13 12 11 1.504493475912 113.47246702 240.17803962 H 13 12 11 1.094631283423 109.17212158 117.79923097 H 13 12 11 1.091403518822 107.32354537 2.03906088 C 17 13 12 1.387970459108 120.15230677 226.37944925 C 20 17 13 1.386078003978 120.63669607 181.55607342 C 21 20 17 1.384505388536 120.08345449 359.44737696 C 22 21 20 1.386943538149 119.63322557 0.21746810 C 23 22 21 1.383706915147 120.15168345 0.07696336 H 24 23 22 1.084614913984 119.66283373 180.18484381 H 20 17 13 1.084669352419 119.53323475 1.74820581 H 21 20 17 1.084141813834 119.79061778 180.31844015 H 22 21 20 1.083636319035 120.21060796 180.22729948 H 23 22 21 1.083702596440 120.09380343 180.19832509 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039593476013 0.00000000 0.00000000 C 1 2 0 2.712337329770 119.75499610 0.00000000 C 3 1 2 2.776039870990 119.37031295 1.53327320 O 4 3 1 2.332666872829 120.61504874 13.93190893 N 4 3 1 2.549759539605 118.51308787 194.14564607 H 6 4 3 1.896790732837 123.02871214 9.98053669 H 6 4 3 1.900796010586 118.34044047 180.71357327 C 1 2 3 2.617853057181 122.27530745 180.13044980 C 9 1 2 2.587730706883 121.74985419 180.08535563 C 3 1 2 2.579094437872 118.54752464 179.24691054 N 11 3 1 2.549731111933 122.61887394 1.19177614 C 12 11 3 2.732288756032 121.27350488 181.83166673 H 11 3 1 2.044344443014 122.81634211 183.05886206 H 9 1 2 2.048050457307 120.34983303 359.96288528 H 10 9 1 2.037933944642 124.51695001 180.50799876 C 13 12 11 2.843080639746 113.47246702 240.17803962 H 13 12 11 2.068553343292 109.17212158 117.79923097 H 13 12 11 2.062453752171 107.32354537 2.03906088 C 17 13 12 2.622884049688 120.15230677 226.37944925 C 20 17 13 2.619307827770 120.63669607 181.55607342 C 21 20 17 2.616336015271 120.08345449 359.44737696 C 22 21 20 2.620943450314 119.63322557 0.21746810 C 23 22 21 2.614827119240 120.15168345 0.07696336 H 24 23 22 2.049625148195 119.66283373 180.18484381 H 20 17 13 2.049728021929 119.53323475 1.74820581 H 21 20 17 2.048731118480 119.79061778 180.31844015 H 22 21 20 2.047775871747 120.21060796 180.22729948 H 23 22 21 2.047901117891 120.09380343 180.19832509 ************************************************************ * 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 ... 7.784e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.112 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33443 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33443 Total number of batches ... 535 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 119.97 (52.62%) Average number of basis functions per batch ... 302.76 (52.75%) Average number of large shells per batch ... 85.60 (71.35%) Average number of large basis fcns per batch ... 220.93 (72.97%) Maximum spatial batch extension ... 16.85, 14.46, 18.19 au Average spatial batch extension ... 0.39, 0.34, 0.44 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12213 ( 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 ... 12213 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 317.30 (55.28%) Average number of large shells per batch ... 91.19 (72.60%) Average number of large basis fcns per batch ... 236.30 (74.47%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.45, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15428 ( 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 ... 15428 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.12 (54.44%) Average number of basis functions per batch ... 314.18 (54.74%) Average number of large shells per batch ... 89.61 (72.19%) Average number of large basis fcns per batch ... 231.36 (73.64%) Maximum spatial batch extension ... 13.77, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29134 ( 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 ... 29134 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.37 (52.79%) Average number of basis functions per batch ... 304.87 (53.11%) Average number of large shells per batch ... 86.43 (71.81%) Average number of large basis fcns per batch ... 223.13 (73.19%) Maximum spatial batch extension ... 16.14, 13.97, 16.96 au Average spatial batch extension ... 0.42, 0.36, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.621 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 946 GEPOL Volume ... 1748.9083 GEPOL Surface-area ... 908.3964 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.73063493 -686.7306349273 0.000234 0.000234 0.000056 0.000001 *** Restarting incremental Fock matrix formation *** 1 -686.73063550 -0.0000005693 0.000210 0.000207 0.000511 0.000005 2 -686.73063807 -0.0000025766 0.000014 0.000044 0.000095 0.000001 3 -686.73063809 -0.0000000174 0.000021 0.000044 0.000083 0.000000 4 -686.73063810 -0.0000000128 0.000009 0.000013 0.000052 0.000000 5 -686.73063812 -0.0000000150 0.000004 0.000015 0.000033 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127535 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127535 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.52 (49.35%) Average number of basis functions per batch ... 282.79 (49.27%) Average number of large shells per batch ... 78.61 (69.86%) Average number of large basis fcns per batch ... 200.63 (70.95%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.25, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000551016 Integrated number of electrons ... 113.000208239 Previous integrated no of electrons ... 112.992883544 Old exchange energy = -10.865399862 Eh New exchange energy = -10.865329258 Eh Exchange energy change after final integration = 0.000070605 Eh Total energy after final integration = -686.731118512 Eh Final COS-X integration done in = 14.052 sec Total Energy : -686.73111851 Eh -18686.90376 eV Last Energy change ... 1.7649e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758944 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008944 Total SCF time: 0 days 0 hours 1 min 12 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731118512206 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000038004 0.000108355 0.000018095 2 H : -0.000077136 0.000073796 -0.000027544 3 C : -0.000052934 0.000250780 0.000031834 4 C : 0.000040774 -0.000776048 0.000515351 5 O : 0.000054924 0.000853086 -0.000159252 6 N : -0.000389103 0.000512095 -0.000373464 7 H : -0.000049414 0.000024441 0.000122844 8 H : -0.000004716 0.000155725 0.000202412 9 C : -0.000123443 0.000036689 -0.000082703 10 C : 0.000029253 -0.000041253 0.000084259 11 C : -0.000206074 -0.000324423 0.000045772 12 N : 0.000062090 0.000363577 0.000037173 13 C : 0.000116029 -0.000242220 0.000008647 14 H : -0.000031019 0.000113454 0.000106068 15 H : -0.000096613 0.000002879 -0.000078284 16 H : 0.000014093 -0.000030938 -0.000046427 17 C : 0.000105415 0.000083285 0.000042081 18 H : 0.000044956 0.000108638 0.000119248 19 H : -0.000041589 0.000090627 0.000106633 20 C : 0.000128104 -0.000048256 -0.000079798 21 C : 0.000006185 -0.000057239 0.000010418 22 C : -0.000080568 -0.000053249 0.000033854 23 C : -0.000061549 0.000074346 0.000097247 24 C : 0.000027706 0.000105163 0.000045083 25 H : -0.000009497 0.000029543 0.000045235 26 H : 0.000097824 -0.000014511 0.000064433 27 H : 0.000070266 -0.000079045 0.000002290 28 H : -0.000017181 -0.000030556 0.000001618 29 H : -0.000050848 0.000036547 0.000017756 Difference to translation invariance: : -0.0005320679 0.0013252908 0.0009108788 Norm of the cartesian gradient ... 0.0017220053 RMS gradient ... 0.0001846183 MAX gradient ... 0.0008530864 ------- TIMINGS ------- Total SCF gradient time ... 25.922 sec One electron gradient .... 0.309 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 0.9%) RI-J Coulomb gradient .... 2.129 sec ( 8.2%) COSX gradient .... 14.222 sec ( 54.9%) XC gradient .... 5.848 sec ( 22.6%) CPCM gradient .... 2.065 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.035 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731118512 Eh Current gradient norm .... 0.001722005 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 .... 0.999911650 Lowest eigenvalues of augmented Hessian: -0.000001996 0.001173204 0.002756392 0.005877175 0.007990847 Length of the computed step .... 0.013293702 The final length of the internal step .... 0.013293702 Converting the step to cartesian space: Initial RMS(Int)= 0.0011001946 Transforming coordinates: Iter 0: RMS(Cart)= 0.0048123236 RMS(Int)= 0.0011000099 Iter 1: RMS(Cart)= 0.0000080045 RMS(Int)= 0.0000036211 Iter 2: RMS(Cart)= 0.0000000347 RMS(Int)= 0.0000000156 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000008628 0.0000050000 YES RMS gradient 0.0000886779 0.0001000000 YES MAX gradient 0.0007472174 0.0003000000 NO RMS step 0.0011001946 0.0020000000 YES MAX step 0.0055037183 0.0040000000 NO ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.05 Max(Dihed) 0.32 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(H 1,C 0) 1.0793 -0.000013 -0.0000 1.0793 2. B(C 2,C 0) 1.4353 -0.000105 0.0001 1.4354 3. B(C 3,C 2) 1.4690 -0.000092 0.0001 1.4691 4. B(O 4,C 3) 1.2344 -0.000747 0.0000 1.2344 5. B(N 5,C 3) 1.3493 0.000379 -0.0001 1.3492 6. B(H 6,N 5) 1.0037 -0.000114 -0.0001 1.0036 7. B(H 7,N 5) 1.0059 -0.000133 0.0000 1.0059 8. B(C 8,C 0) 1.3853 -0.000101 -0.0000 1.3853 9. B(C 9,C 8) 1.3694 0.000000 -0.0000 1.3694 10. B(C 10,C 2) 1.3648 -0.000248 -0.0000 1.3648 11. B(N 11,C 10) 1.3493 0.000150 -0.0000 1.3492 12. B(N 11,C 9) 1.3965 0.000036 0.0000 1.3965 13. B(C 12,N 11) 1.4459 -0.000096 -0.0000 1.4458 14. B(H 13,C 10) 1.0818 -0.000002 0.0000 1.0818 15. B(H 14,C 8) 1.0838 -0.000055 0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000025 -0.0000 1.0784 17. B(C 16,C 12) 1.5045 0.000016 0.0000 1.5045 18. B(H 17,C 12) 1.0946 0.000072 -0.0000 1.0946 19. B(H 18,C 12) 1.0914 0.000050 -0.0000 1.0914 20. B(C 19,C 16) 1.3880 -0.000060 -0.0000 1.3879 21. B(C 20,C 19) 1.3861 -0.000118 0.0001 1.3862 22. B(C 21,C 20) 1.3845 -0.000121 0.0000 1.3845 23. B(C 22,C 21) 1.3869 -0.000132 0.0001 1.3870 24. B(C 23,C 22) 1.3837 -0.000139 0.0000 1.3837 25. B(C 23,C 16) 1.3900 -0.000105 0.0000 1.3900 26. B(H 24,C 23) 1.0846 -0.000011 -0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000003 0.0000 1.0847 28. B(H 26,C 20) 1.0841 -0.000032 0.0000 1.0842 29. B(H 27,C 21) 1.0836 -0.000033 0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000027 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 0.000004 0.00 119.76 32. A(C 2,C 0,C 8) 117.97 -0.000003 -0.01 117.96 33. A(H 1,C 0,C 8) 122.28 -0.000002 0.01 122.29 34. A(C 0,C 2,C 10) 118.55 0.000005 0.00 118.55 35. A(C 0,C 2,C 3) 119.37 0.000046 -0.03 119.34 36. A(C 3,C 2,C 10) 122.04 -0.000050 0.02 122.06 37. A(C 2,C 3,O 4) 120.62 0.000156 -0.00 120.61 38. A(O 4,C 3,N 5) 120.87 -0.000167 -0.02 120.86 39. A(C 2,C 3,N 5) 118.51 0.000010 0.02 118.53 40. A(C 3,N 5,H 7) 118.34 -0.000073 -0.02 118.32 41. A(C 3,N 5,H 6) 123.03 -0.000032 0.03 123.06 42. A(H 6,N 5,H 7) 118.00 0.000099 -0.04 117.97 43. A(C 0,C 8,H 14) 120.35 -0.000070 -0.00 120.35 44. A(C 9,C 8,H 14) 117.90 0.000000 -0.01 117.89 45. A(C 0,C 8,C 9) 121.75 0.000070 0.01 121.76 46. A(C 8,C 9,N 11) 119.25 -0.000056 -0.01 119.24 47. A(N 11,C 9,H 15) 116.24 0.000028 -0.03 116.21 48. A(C 8,C 9,H 15) 124.52 0.000028 0.03 124.55 49. A(C 2,C 10,N 11) 122.62 0.000095 -0.00 122.62 50. A(N 11,C 10,H 13) 114.54 -0.000061 -0.02 114.52 51. A(C 2,C 10,H 13) 122.82 -0.000033 0.03 122.84 52. A(C 10,N 11,C 12) 121.27 0.000025 0.01 121.28 53. A(C 9,N 11,C 12) 118.82 0.000087 -0.02 118.80 54. A(C 9,N 11,C 10) 119.86 -0.000111 0.00 119.86 55. A(H 17,C 12,H 18) 107.10 -0.000026 0.02 107.13 56. A(C 16,C 12,H 18) 110.10 -0.000006 -0.05 110.05 57. A(N 11,C 12,H 18) 107.32 -0.000056 0.03 107.35 58. A(C 16,C 12,H 17) 109.46 -0.000035 0.01 109.47 59. A(N 11,C 12,H 17) 109.17 0.000060 -0.04 109.13 60. A(N 11,C 12,C 16) 113.47 0.000059 0.03 113.50 61. A(C 12,C 16,C 19) 120.15 0.000088 -0.01 120.14 62. A(C 19,C 16,C 23) 118.92 -0.000015 0.01 118.93 63. A(C 12,C 16,C 23) 120.92 -0.000073 -0.00 120.92 64. A(C 20,C 19,H 25) 119.83 -0.000025 -0.00 119.83 65. A(C 16,C 19,H 25) 119.53 0.000019 0.01 119.55 66. A(C 16,C 19,C 20) 120.64 0.000006 -0.01 120.63 67. A(C 21,C 20,H 26) 120.12 -0.000006 0.01 120.13 68. A(C 19,C 20,H 26) 119.79 0.000023 -0.01 119.78 69. A(C 19,C 20,C 21) 120.08 -0.000017 0.00 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000009 0.00 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000007 -0.00 120.21 72. A(C 20,C 21,C 22) 119.63 0.000016 0.00 119.64 73. A(C 23,C 22,H 28) 119.75 -0.000008 0.00 119.76 74. A(C 21,C 22,H 28) 120.09 -0.000007 0.00 120.10 75. A(C 21,C 22,C 23) 120.15 0.000015 -0.00 120.15 76. A(C 22,C 23,H 24) 119.66 -0.000006 0.02 119.68 77. A(C 16,C 23,H 24) 119.76 0.000010 -0.02 119.74 78. A(C 16,C 23,C 22) 120.58 -0.000004 -0.00 120.57 79. D(C 10,C 2,C 0,C 8) -0.88 -0.000030 0.06 -0.82 80. D(C 3,C 2,C 0,C 8) -178.59 -0.000045 0.05 -178.54 81. D(C 3,C 2,C 0,H 1) 1.53 -0.000019 0.05 1.59 82. D(C 10,C 2,C 0,H 1) 179.25 -0.000004 0.06 179.31 83. D(N 5,C 3,C 2,C 10) 16.52 0.000042 -0.32 16.20 84. D(O 4,C 3,C 2,C 10) -163.70 0.000037 -0.26 -163.96 85. D(N 5,C 3,C 2,C 0) -165.85 0.000059 -0.31 -166.17 86. D(O 4,C 3,C 2,C 0) 13.93 0.000055 -0.25 13.68 87. D(H 7,N 5,C 3,O 4) 0.93 0.000003 -0.22 0.71 88. D(H 6,N 5,C 3,O 4) -169.81 0.000046 0.03 -169.77 89. D(H 7,N 5,C 3,C 2) -179.29 -0.000000 -0.16 -179.45 90. D(H 6,N 5,C 3,C 2) 9.98 0.000042 0.09 10.07 91. D(C 9,C 8,C 0,C 2) 0.21 -0.000001 0.00 0.22 92. D(C 9,C 8,C 0,H 1) -179.91 -0.000028 0.00 -179.91 93. D(H 14,C 8,C 0,H 1) -0.04 -0.000011 -0.03 -0.06 94. D(H 14,C 8,C 0,C 2) -179.91 0.000016 -0.03 -179.93 95. D(H 15,C 9,C 8,H 14) 0.63 0.000013 -0.03 0.60 96. D(N 11,C 9,C 8,H 14) -179.69 0.000005 -0.04 -179.73 97. D(N 11,C 9,C 8,C 0) 0.19 0.000021 -0.07 0.12 98. D(H 15,C 9,C 8,C 0) -179.49 0.000030 -0.06 -179.55 99. D(H 13,C 10,C 2,C 3) 0.71 0.000030 -0.07 0.63 100. D(H 13,C 10,C 2,C 0) -176.94 0.000012 -0.08 -177.02 101. D(N 11,C 10,C 2,C 3) 178.84 0.000060 -0.05 178.79 102. D(N 11,C 10,C 2,C 0) 1.19 0.000042 -0.06 1.13 103. D(C 9,N 11,C 10,H 13) 177.48 0.000007 0.02 177.49 104. D(C 9,N 11,C 10,C 2) -0.80 -0.000021 -0.00 -0.80 105. D(C 12,N 11,C 9,H 15) -2.78 -0.000007 -0.02 -2.80 106. D(C 12,N 11,C 9,C 8) 177.52 0.000000 -0.02 177.50 107. D(C 10,N 11,C 9,H 15) 179.79 -0.000019 0.06 179.85 108. D(C 12,N 11,C 10,C 2) -178.17 -0.000035 0.08 -178.09 109. D(C 10,N 11,C 9,C 8) 0.08 -0.000012 0.07 0.15 110. D(C 12,N 11,C 10,H 13) 0.11 -0.000007 0.10 0.21 111. D(H 18,C 12,N 11,C 10) 2.04 0.000033 -0.16 1.88 112. D(H 18,C 12,N 11,C 9) -175.36 0.000024 -0.08 -175.43 113. D(H 17,C 12,N 11,C 10) 117.80 0.000003 -0.14 117.66 114. D(H 17,C 12,N 11,C 9) -59.60 -0.000006 -0.06 -59.65 115. D(C 16,C 12,N 11,C 10) -119.82 0.000044 -0.14 -119.96 116. D(C 16,C 12,N 11,C 9) 62.78 0.000035 -0.05 62.73 117. D(C 23,C 16,C 12,H 18) -72.93 -0.000018 0.01 -72.91 118. D(C 23,C 16,C 12,H 17) 169.59 0.000038 0.01 169.60 119. D(C 23,C 16,C 12,N 11) 47.37 -0.000055 0.03 47.41 120. D(C 19,C 16,C 12,H 18) 106.08 -0.000027 0.01 106.09 121. D(C 19,C 16,C 12,H 17) -11.40 0.000029 -0.00 -11.40 122. D(C 19,C 16,C 12,N 11) -133.62 -0.000064 0.03 -133.59 123. D(H 25,C 19,C 16,C 23) -179.23 0.000001 0.00 -179.22 124. D(H 25,C 19,C 16,C 12) 1.75 0.000010 0.01 1.76 125. D(C 20,C 19,C 16,C 23) 0.58 0.000008 -0.00 0.58 126. D(C 20,C 19,C 16,C 12) -178.44 0.000018 0.00 -178.44 127. D(H 26,C 20,C 19,H 25) 0.13 0.000006 -0.02 0.11 128. D(H 26,C 20,C 19,C 16) -179.68 -0.000002 -0.01 -179.69 129. D(C 21,C 20,C 19,H 25) 179.25 0.000007 -0.01 179.24 130. D(C 21,C 20,C 19,C 16) -0.55 -0.000001 -0.01 -0.56 131. D(H 27,C 21,C 20,H 26) -0.65 -0.000001 0.01 -0.63 132. D(H 27,C 21,C 20,C 19) -179.77 -0.000002 0.01 -179.76 133. D(C 22,C 21,C 20,H 26) 179.34 -0.000003 0.01 179.36 134. D(C 22,C 21,C 20,C 19) 0.22 -0.000005 0.01 0.23 135. D(H 28,C 22,C 21,H 27) 0.19 0.000007 -0.00 0.19 136. D(H 28,C 22,C 21,C 20) -179.80 0.000010 -0.00 -179.81 137. D(C 23,C 22,C 21,H 27) -179.93 0.000001 -0.00 -179.93 138. D(C 23,C 22,C 21,C 20) 0.08 0.000003 -0.00 0.07 139. D(H 24,C 23,C 16,C 12) -1.49 -0.000031 0.01 -1.48 140. D(C 22,C 23,C 16,C 19) -0.29 -0.000010 0.01 -0.27 141. D(C 22,C 23,C 16,C 12) 178.73 -0.000018 0.01 178.74 142. D(H 24,C 23,C 22,H 28) 0.06 0.000011 -0.02 0.05 143. D(H 24,C 23,C 22,C 21) -179.82 0.000017 -0.02 -179.83 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000003 -0.01 179.83 145. D(C 16,C 23,C 22,C 21) -0.04 0.000004 -0.01 -0.05 146. D(H 24,C 23,C 16,C 19) 179.49 -0.000023 0.02 179.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 47 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065208 0.258088 0.443234 H -0.176567 -0.793108 0.405475 C -0.721732 1.197357 -0.304361 C -1.869605 0.715128 -1.084248 O -2.314319 -0.423168 -0.910046 N -2.422899 1.542248 -1.995280 H -2.003938 2.411453 -2.271331 H -3.213940 1.211791 -2.521470 C 1.122109 0.747767 1.193022 C 1.418188 2.084089 1.234564 C -0.403233 2.522220 -0.227498 N 0.633807 2.979626 0.504443 C 0.920741 4.393596 0.598252 H -0.977282 3.293395 -0.723623 H 1.742287 0.072822 1.771345 H 2.232758 2.512834 1.796374 C 2.287718 4.763325 0.090141 H 0.820714 4.711532 1.640896 H 0.154146 4.919851 0.026824 C 3.101311 5.609329 0.830863 C 4.349531 5.982216 0.357214 C 4.801899 5.501823 -0.859951 C 3.997596 4.650507 -1.603074 C 2.749427 4.285039 -1.130594 H 2.127835 3.616746 -1.716592 H 2.756195 5.978325 1.790678 H 4.975762 6.639767 0.949533 H 5.778966 5.788975 -1.230317 H 4.345526 4.267567 -2.555290 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.123225 0.487716 0.837591 1 H 1.0000 0 1.008 -0.333663 -1.498757 0.766238 2 C 6.0000 0 12.011 -1.363877 2.262676 -0.575159 3 C 6.0000 0 12.011 -3.533042 1.351396 -2.048932 4 O 8.0000 0 15.999 -4.373428 -0.799672 -1.719738 5 N 7.0000 0 14.007 -4.578616 2.914426 -3.770532 6 H 1.0000 0 1.008 -3.786893 4.556985 -4.292194 7 H 1.0000 0 1.008 -6.073466 2.289954 -4.764888 8 C 6.0000 0 12.011 2.120478 1.413075 2.254485 9 C 6.0000 0 12.011 2.679987 3.938357 2.332987 10 C 6.0000 0 12.011 -0.761999 4.766305 -0.429909 11 N 7.0000 0 14.007 1.197722 5.630677 0.953259 12 C 6.0000 0 12.011 1.739949 8.302693 1.130532 13 H 1.0000 0 1.008 -1.846795 6.223614 -1.367450 14 H 1.0000 0 1.008 3.292444 0.137614 3.347357 15 H 1.0000 0 1.008 4.219302 4.748568 3.394654 16 C 6.0000 0 12.011 4.323160 9.001379 0.170341 17 H 1.0000 0 1.008 1.550924 8.903506 3.100844 18 H 1.0000 0 1.008 0.291293 9.297171 0.050690 19 C 6.0000 0 12.011 5.860629 10.600095 1.570103 20 C 6.0000 0 12.011 8.219422 11.304749 0.675036 21 C 6.0000 0 12.011 9.074273 10.396939 -1.625073 22 C 6.0000 0 12.011 7.554361 8.788185 -3.029371 23 C 6.0000 0 12.011 5.195664 8.097551 -2.136514 24 H 1.0000 0 1.008 4.021026 6.834660 -3.243889 25 H 1.0000 0 1.008 5.208453 11.297397 3.383891 26 H 1.0000 0 1.008 9.402828 12.547341 1.794358 27 H 1.0000 0 1.008 10.920663 10.939578 -2.324961 28 H 1.0000 0 1.008 8.211854 8.064532 -4.828798 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079302642135 0.00000000 0.00000000 C 1 2 0 1.435409048257 119.75451848 0.00000000 C 3 1 2 1.469142646562 119.34317064 1.58700602 O 4 3 1 1.234436842362 120.61308833 13.67761629 N 4 3 1 1.349162703591 118.53190877 193.83479926 H 6 4 3 1.003618890315 123.05821472 10.07176584 H 6 4 3 1.005893806689 118.31606638 180.55130655 C 1 2 3 1.385282311275 122.28462553 180.13073028 C 9 1 2 1.369358824797 121.75859766 180.08821443 C 3 1 2 1.364775682574 118.55126187 179.30545083 N 11 3 1 1.349225395843 122.61736042 1.13377874 C 12 11 3 1.445835791079 121.28374157 181.91329605 H 11 3 1 1.081842880215 122.84228929 182.98033821 H 9 1 2 1.083802906728 120.34842109 359.93730464 H 10 9 1 1.078414365986 124.54827767 180.44852623 C 13 12 11 1.504493756234 113.49921289 240.03862111 H 13 12 11 1.094621344416 109.13034477 117.65717716 H 13 12 11 1.091395092300 107.34909862 1.87762409 C 17 13 12 1.387921793608 120.14352027 226.40620900 C 20 17 13 1.386160068764 120.62870809 181.55874206 C 21 20 17 1.384523453130 120.08434207 359.43846827 C 22 21 20 1.387037560275 119.63669629 0.22949455 C 23 22 21 1.383737595050 120.14750451 0.07474890 H 24 23 22 1.084612794518 119.68349917 180.16754467 H 20 17 13 1.084670071367 119.54512385 1.75675131 H 21 20 17 1.084150363934 119.77628051 180.30686226 H 22 21 20 1.083645368930 120.20646556 180.23861211 H 23 22 21 1.083703553010 120.09715398 180.19438452 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039586409253 0.00000000 0.00000000 C 1 2 0 2.712529991359 119.75451848 0.00000000 C 3 1 2 2.776277253666 119.34317064 1.58700602 O 4 3 1 2.332747561687 120.61308833 13.67761629 N 4 3 1 2.549548019888 118.53190877 193.83479926 H 6 4 3 1.896564845526 123.05821472 10.07176584 H 6 4 3 1.900863814450 118.31606638 180.55130655 C 1 2 3 2.617804186475 122.28462553 180.13073028 C 9 1 2 2.587713157935 121.75859766 180.08821443 C 3 1 2 2.579052274300 118.55126187 179.30545083 N 11 3 1 2.549666491075 122.61736042 1.13377874 C 12 11 3 2.732233679760 121.28374157 181.91329605 H 11 3 1 2.044386763539 122.84228929 182.98033821 H 9 1 2 2.048090676863 120.34842109 359.93730464 H 10 9 1 2.037907810599 124.54827767 180.44852623 C 13 12 11 2.843081169477 113.49921289 240.03862111 H 13 12 11 2.068534561291 109.13034477 117.65717716 H 13 12 11 2.062437828353 107.34909862 1.87762409 C 17 13 12 2.622792085219 120.14352027 226.40620900 C 20 17 13 2.619462907742 120.62870809 181.55874206 C 21 20 17 2.616370152407 120.08434207 359.43846827 C 22 21 20 2.621121126381 119.63669629 0.22949455 C 23 22 21 2.614885095855 120.14750451 0.07474890 H 24 23 22 2.049621142987 119.68349917 180.16754467 H 20 17 13 2.049729380545 119.54512385 1.75675131 H 21 20 17 2.048747275827 119.77628051 180.30686226 H 22 21 20 2.047792973570 120.20646556 180.23861211 H 23 22 21 2.047902925547 120.09715398 180.19438452 ************************************************************ * 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 ... 7.789e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.113 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33445 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33445 Total number of batches ... 535 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.53 (52.86%) Average number of basis functions per batch ... 304.74 (53.09%) Average number of large shells per batch ... 85.84 (71.22%) Average number of large basis fcns per batch ... 221.43 (72.66%) Maximum spatial batch extension ... 16.85, 14.46, 21.15 au Average spatial batch extension ... 0.41, 0.36, 0.48 au Time for grid setup = 0.180 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 317.30 (55.28%) Average number of large shells per batch ... 91.26 (72.66%) Average number of large basis fcns per batch ... 236.37 (74.50%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.44, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.70 (54.83%) Average number of large shells per batch ... 89.70 (72.18%) Average number of large basis fcns per batch ... 231.88 (73.68%) Maximum spatial batch extension ... 14.47, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29135 ( 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 ... 29135 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.50 (52.85%) Average number of basis functions per batch ... 305.10 (53.15%) Average number of large shells per batch ... 86.20 (71.54%) Average number of large basis fcns per batch ... 222.37 (72.88%) Maximum spatial batch extension ... 16.14, 14.90, 17.72 au Average spatial batch extension ... 0.45, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.616 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 927 GEPOL Volume ... 1748.4690 GEPOL Surface-area ... 908.2722 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7306460664 0.000000000000 0.00026200 0.00000316 0.0006957 0.000657924 1 -686.7306514043 -0.000005337983 0.00046749 0.00000579 0.0006263 0.000594169 2 -686.7306600136 -0.000008609298 0.00077049 0.00000913 0.0005010 0.000476582 *** 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 -686.73066996 -0.0000099504 0.000301 0.000301 0.001139 0.000014 *** Restarting incremental Fock matrix formation *** 4 -686.73067560 -0.0000056386 0.000010 0.000162 0.000141 0.000001 5 -686.73067557 0.0000000317 0.000013 0.000039 0.000093 0.000000 6 -686.73067560 -0.0000000294 0.000003 0.000070 0.000011 0.000000 7 -686.73067560 0.0000000043 0.000006 0.000030 0.000009 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127543 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127543 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.48 (49.33%) Average number of basis functions per batch ... 282.71 (49.25%) Average number of large shells per batch ... 78.57 (69.85%) Average number of large basis fcns per batch ... 200.50 (70.92%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000542624 Integrated number of electrons ... 113.000211200 Previous integrated no of electrons ... 112.992922431 Old exchange energy = -10.865384452 Eh New exchange energy = -10.865313817 Eh Exchange energy change after final integration = 0.000070635 Eh Total energy after final integration = -686.731147590 Eh Final COS-X integration done in = 14.159 sec Total Energy : -686.73114759 Eh -18686.90455 eV Last Energy change ... -4.9293e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758939 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008939 Total SCF time: 0 days 0 hours 1 min 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731147589509 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000079105 0.000009165 0.000033197 2 H : -0.000078551 0.000066186 -0.000035903 3 C : 0.000045783 0.000402183 0.000087849 4 C : -0.000031123 -0.000789505 0.000414324 5 O : 0.000016892 0.000855439 -0.000168532 6 N : -0.000233083 0.000518796 -0.000245866 7 H : -0.000205044 -0.000113846 0.000142615 8 H : -0.000017661 0.000158249 0.000167576 9 C : -0.000135213 0.000112325 -0.000147217 10 C : 0.000049287 -0.000115361 0.000136676 11 C : -0.000155499 -0.000393344 -0.000012396 12 N : 0.000055084 0.000418559 0.000098096 13 C : 0.000122349 -0.000277345 0.000012926 14 H : -0.000014884 0.000173890 0.000089718 15 H : -0.000087517 0.000003242 -0.000074563 16 H : -0.000015804 0.000023801 -0.000053680 17 C : 0.000129371 0.000150893 0.000018704 18 H : 0.000031276 0.000029756 0.000134005 19 H : 0.000021806 0.000131061 0.000067281 20 C : 0.000026354 -0.000058041 -0.000031654 21 C : 0.000066589 -0.000043634 -0.000002323 22 C : -0.000064479 -0.000032574 0.000039185 23 C : -0.000048803 0.000044978 0.000050332 24 C : 0.000014505 0.000067283 -0.000012299 25 H : -0.000035793 0.000040784 0.000063424 26 H : 0.000110898 -0.000010346 0.000073667 27 H : 0.000050454 -0.000067744 0.000021484 28 H : -0.000008730 -0.000028228 0.000008136 29 H : -0.000055556 0.000031000 0.000016514 Difference to translation invariance: : -0.0005261990 0.0013076212 0.0008912769 Norm of the cartesian gradient ... 0.0017351812 RMS gradient ... 0.0001860310 MAX gradient ... 0.0008554385 ------- TIMINGS ------- Total SCF gradient time ... 25.968 sec One electron gradient .... 0.308 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 0.9%) RI-J Coulomb gradient .... 2.149 sec ( 8.3%) COSX gradient .... 14.273 sec ( 55.0%) XC gradient .... 6.147 sec ( 23.7%) CPCM gradient .... 2.059 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.029 sec ( 7.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731147590 Eh Current gradient norm .... 0.001735181 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 .... 0.999982838 Lowest eigenvalues of augmented Hessian: -0.000000611 0.001233592 0.002740886 0.005791001 0.007746588 Length of the computed step .... 0.005858697 The final length of the internal step .... 0.005858697 Converting the step to cartesian space: Initial RMS(Int)= 0.0004848692 Transforming coordinates: Iter 0: RMS(Cart)= 0.0015523411 RMS(Int)= 0.0004848169 Iter 1: RMS(Cart)= 0.0000010506 RMS(Int)= 0.0000007379 Iter 2: RMS(Cart)= 0.0000000019 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000290773 0.0000050000 NO RMS gradient 0.0000903838 0.0001000000 YES MAX gradient 0.0007394246 0.0003000000 NO RMS step 0.0004848692 0.0020000000 YES MAX step 0.0027802262 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.16 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(H 1,C 0) 1.0793 -0.000005 -0.0000 1.0793 2. B(C 2,C 0) 1.4354 -0.000091 0.0000 1.4354 3. B(C 3,C 2) 1.4691 0.000050 -0.0001 1.4691 4. B(O 4,C 3) 1.2344 -0.000739 0.0001 1.2345 5. B(N 5,C 3) 1.3492 0.000238 0.0000 1.3492 6. B(H 6,N 5) 1.0036 -0.000302 0.0001 1.0037 7. B(H 7,N 5) 1.0059 -0.000105 0.0000 1.0059 8. B(C 8,C 0) 1.3853 -0.000108 -0.0000 1.3853 9. B(C 9,C 8) 1.3694 -0.000047 0.0000 1.3694 10. B(C 10,C 2) 1.3648 -0.000182 0.0000 1.3648 11. B(N 11,C 10) 1.3492 0.000203 -0.0001 1.3492 12. B(N 11,C 9) 1.3965 0.000013 -0.0000 1.3965 13. B(C 12,N 11) 1.4458 -0.000120 0.0001 1.4459 14. B(H 13,C 10) 1.0818 0.000041 -0.0000 1.0818 15. B(H 14,C 8) 1.0838 -0.000050 -0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000030 0.0000 1.0784 17. B(C 16,C 12) 1.5045 0.000011 -0.0000 1.5045 18. B(H 17,C 12) 1.0946 0.000065 -0.0000 1.0946 19. B(H 18,C 12) 1.0914 0.000045 -0.0000 1.0914 20. B(C 19,C 16) 1.3879 -0.000075 0.0000 1.3879 21. B(C 20,C 19) 1.3862 -0.000079 -0.0000 1.3861 22. B(C 21,C 20) 1.3845 -0.000085 0.0000 1.3845 23. B(C 22,C 21) 1.3870 -0.000058 -0.0000 1.3870 24. B(C 23,C 22) 1.3837 -0.000098 0.0000 1.3837 25. B(C 23,C 16) 1.3900 -0.000072 -0.0000 1.3900 26. B(H 24,C 23) 1.0846 -0.000014 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000010 -0.0000 1.0847 28. B(H 26,C 20) 1.0842 -0.000025 0.0000 1.0842 29. B(H 27,C 21) 1.0836 -0.000027 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000027 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.75 0.000007 0.00 119.76 32. A(C 2,C 0,C 8) 117.96 -0.000025 0.01 117.97 33. A(H 1,C 0,C 8) 122.28 0.000018 -0.00 122.28 34. A(C 0,C 2,C 10) 118.55 0.000020 -0.01 118.55 35. A(C 0,C 2,C 3) 119.34 -0.000177 0.01 119.36 36. A(C 3,C 2,C 10) 122.06 0.000156 -0.01 122.06 37. A(C 2,C 3,O 4) 120.61 0.000119 -0.01 120.61 38. A(O 4,C 3,N 5) 120.85 -0.000286 0.01 120.86 39. A(C 2,C 3,N 5) 118.53 0.000167 0.00 118.53 40. A(C 3,N 5,H 7) 118.32 -0.000095 0.01 118.33 41. A(C 3,N 5,H 6) 123.06 0.000061 0.01 123.06 42. A(H 6,N 5,H 7) 117.96 0.000031 0.01 117.98 43. A(C 0,C 8,H 14) 120.35 -0.000081 0.00 120.35 44. A(C 9,C 8,H 14) 117.89 -0.000019 0.00 117.89 45. A(C 0,C 8,C 9) 121.76 0.000100 -0.00 121.75 46. A(C 8,C 9,N 11) 119.24 -0.000042 -0.00 119.24 47. A(N 11,C 9,H 15) 116.21 -0.000039 0.01 116.22 48. A(C 8,C 9,H 15) 124.55 0.000081 -0.01 124.54 49. A(C 2,C 10,N 11) 122.62 0.000052 0.00 122.62 50. A(N 11,C 10,H 13) 114.52 -0.000089 0.01 114.52 51. A(C 2,C 10,H 13) 122.84 0.000037 -0.01 122.84 52. A(C 10,N 11,C 12) 121.28 0.000134 -0.01 121.27 53. A(C 9,N 11,C 12) 118.80 -0.000030 0.01 118.81 54. A(C 9,N 11,C 10) 119.86 -0.000105 0.00 119.87 55. A(H 17,C 12,H 18) 107.13 0.000010 -0.01 107.12 56. A(C 16,C 12,H 18) 110.05 -0.000085 0.02 110.07 57. A(N 11,C 12,H 18) 107.35 -0.000005 -0.01 107.34 58. A(C 16,C 12,H 17) 109.47 -0.000030 -0.00 109.47 59. A(N 11,C 12,H 17) 109.13 -0.000056 0.01 109.14 60. A(N 11,C 12,C 16) 113.50 0.000159 -0.01 113.49 61. A(C 12,C 16,C 19) 120.14 0.000010 -0.00 120.14 62. A(C 19,C 16,C 23) 118.93 0.000033 -0.00 118.92 63. A(C 12,C 16,C 23) 120.92 -0.000043 0.01 120.93 64. A(C 20,C 19,H 25) 119.83 -0.000032 0.00 119.83 65. A(C 16,C 19,H 25) 119.55 0.000042 -0.01 119.54 66. A(C 16,C 19,C 20) 120.63 -0.000010 0.00 120.63 67. A(C 21,C 20,H 26) 120.13 0.000025 -0.00 120.13 68. A(C 19,C 20,H 26) 119.78 -0.000005 0.00 119.78 69. A(C 19,C 20,C 21) 120.08 -0.000020 -0.00 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000004 0.00 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000022 0.00 120.21 72. A(C 20,C 21,C 22) 119.64 0.000026 -0.00 119.63 73. A(C 23,C 22,H 28) 119.76 -0.000005 -0.00 119.75 74. A(C 21,C 22,H 28) 120.10 0.000008 -0.00 120.10 75. A(C 21,C 22,C 23) 120.15 -0.000003 0.00 120.15 76. A(C 22,C 23,H 24) 119.68 0.000039 -0.01 119.68 77. A(C 16,C 23,H 24) 119.74 -0.000013 0.01 119.75 78. A(C 16,C 23,C 22) 120.57 -0.000026 0.00 120.57 79. D(C 10,C 2,C 0,C 8) -0.82 -0.000001 -0.02 -0.83 80. D(C 3,C 2,C 0,C 8) -178.54 0.000002 -0.02 -178.56 81. D(C 3,C 2,C 0,H 1) 1.59 0.000013 -0.03 1.56 82. D(C 10,C 2,C 0,H 1) 179.31 0.000009 -0.02 179.29 83. D(N 5,C 3,C 2,C 10) 16.20 0.000004 0.00 16.20 84. D(O 4,C 3,C 2,C 10) -163.96 0.000032 -0.02 -163.98 85. D(N 5,C 3,C 2,C 0) -166.17 -0.000003 0.01 -166.15 86. D(O 4,C 3,C 2,C 0) 13.68 0.000026 -0.01 13.66 87. D(H 7,N 5,C 3,O 4) 0.71 -0.000020 0.14 0.85 88. D(H 6,N 5,C 3,O 4) -169.77 0.000002 -0.13 -169.90 89. D(H 7,N 5,C 3,C 2) -179.45 0.000009 0.11 -179.33 90. D(H 6,N 5,C 3,C 2) 10.07 0.000031 -0.16 9.91 91. D(C 9,C 8,C 0,C 2) 0.22 0.000012 -0.00 0.21 92. D(C 9,C 8,C 0,H 1) -179.91 0.000001 0.00 -179.91 93. D(H 14,C 8,C 0,H 1) -0.06 -0.000007 0.01 -0.05 94. D(H 14,C 8,C 0,C 2) -179.93 0.000003 0.01 -179.93 95. D(H 15,C 9,C 8,H 14) 0.60 0.000010 0.01 0.61 96. D(N 11,C 9,C 8,H 14) -179.73 -0.000005 0.01 -179.72 97. D(N 11,C 9,C 8,C 0) 0.12 -0.000013 0.02 0.14 98. D(H 15,C 9,C 8,C 0) -179.55 0.000001 0.02 -179.53 99. D(H 13,C 10,C 2,C 3) 0.63 -0.000002 0.02 0.65 100. D(H 13,C 10,C 2,C 0) -177.02 0.000010 0.01 -177.01 101. D(N 11,C 10,C 2,C 3) 178.79 -0.000020 0.03 178.81 102. D(N 11,C 10,C 2,C 0) 1.13 -0.000009 0.02 1.15 103. D(C 9,N 11,C 10,H 13) 177.49 -0.000006 0.01 177.50 104. D(C 9,N 11,C 10,C 2) -0.80 0.000009 -0.00 -0.80 105. D(C 12,N 11,C 9,H 15) -2.80 -0.000015 0.01 -2.79 106. D(C 12,N 11,C 9,C 8) 177.50 -0.000002 0.01 177.51 107. D(C 10,N 11,C 9,H 15) 179.85 -0.000011 -0.02 179.83 108. D(C 12,N 11,C 10,C 2) -178.09 0.000018 -0.03 -178.12 109. D(C 10,N 11,C 9,C 8) 0.15 0.000002 -0.02 0.13 110. D(C 12,N 11,C 10,H 13) 0.21 0.000002 -0.02 0.19 111. D(H 18,C 12,N 11,C 10) 1.88 -0.000005 0.05 1.92 112. D(H 18,C 12,N 11,C 9) -175.43 0.000006 0.02 -175.41 113. D(H 17,C 12,N 11,C 10) 117.66 -0.000025 0.04 117.70 114. D(H 17,C 12,N 11,C 9) -59.65 -0.000014 0.01 -59.64 115. D(C 16,C 12,N 11,C 10) -119.96 0.000004 0.04 -119.92 116. D(C 16,C 12,N 11,C 9) 62.73 0.000015 0.01 62.74 117. D(C 23,C 16,C 12,H 18) -72.91 -0.000042 -0.05 -72.97 118. D(C 23,C 16,C 12,H 17) 169.60 0.000014 -0.05 169.55 119. D(C 23,C 16,C 12,N 11) 47.41 -0.000001 -0.06 47.35 120. D(C 19,C 16,C 12,H 18) 106.09 -0.000041 -0.06 106.03 121. D(C 19,C 16,C 12,H 17) -11.40 0.000015 -0.06 -11.46 122. D(C 19,C 16,C 12,N 11) -133.59 -0.000000 -0.06 -133.66 123. D(H 25,C 19,C 16,C 23) -179.22 0.000005 -0.00 -179.23 124. D(H 25,C 19,C 16,C 12) 1.76 0.000005 -0.00 1.76 125. D(C 20,C 19,C 16,C 23) 0.58 0.000003 0.00 0.58 126. D(C 20,C 19,C 16,C 12) -178.44 0.000003 0.01 -178.44 127. D(H 26,C 20,C 19,H 25) 0.11 -0.000002 0.00 0.11 128. D(H 26,C 20,C 19,C 16) -179.69 0.000000 -0.00 -179.69 129. D(C 21,C 20,C 19,H 25) 179.24 -0.000002 0.01 179.24 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000000 -0.00 -0.56 131. D(H 27,C 21,C 20,H 26) -0.63 0.000002 -0.00 -0.64 132. D(H 27,C 21,C 20,C 19) -179.76 0.000003 -0.00 -179.76 133. D(C 22,C 21,C 20,H 26) 179.36 -0.000003 -0.00 179.36 134. D(C 22,C 21,C 20,C 19) 0.23 -0.000002 -0.00 0.23 135. D(H 28,C 22,C 21,H 27) 0.19 0.000005 0.00 0.19 136. D(H 28,C 22,C 21,C 20) -179.81 0.000010 -0.00 -179.81 137. D(C 23,C 22,C 21,H 27) -179.93 -0.000003 0.00 -179.93 138. D(C 23,C 22,C 21,C 20) 0.07 0.000002 -0.00 0.07 139. D(H 24,C 23,C 16,C 12) -1.48 -0.000018 -0.00 -1.48 140. D(C 22,C 23,C 16,C 19) -0.27 -0.000003 -0.00 -0.28 141. D(C 22,C 23,C 16,C 12) 178.74 -0.000002 -0.01 178.73 142. D(H 24,C 23,C 22,H 28) 0.05 0.000009 0.00 0.05 143. D(H 24,C 23,C 22,C 21) -179.83 0.000016 0.00 -179.83 144. D(C 16,C 23,C 22,H 28) 179.83 -0.000008 0.00 179.83 145. D(C 16,C 23,C 22,C 21) -0.05 0.000000 0.00 -0.05 146. D(H 24,C 23,C 16,C 19) 179.51 -0.000019 -0.00 179.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 48 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065332 0.257928 0.443117 H -0.176466 -0.793253 0.405130 C -0.721427 1.197339 -0.304505 C -1.868779 0.715546 -1.085275 O -2.313335 -0.423027 -0.912046 N -2.421422 1.543086 -1.996325 H -2.003436 2.413544 -2.270148 H -3.213250 1.213784 -2.522054 C 1.122044 0.747347 1.193316 C 1.418175 2.083682 1.235175 C -0.403047 2.522219 -0.226949 N 0.633772 2.979393 0.505321 C 0.920674 4.393425 0.599167 H -0.977097 3.293455 -0.722904 H 1.742110 0.072247 1.771577 H 2.232862 2.512079 1.797089 C 2.287453 4.763050 0.090493 H 0.821082 4.711438 1.641817 H 0.153677 4.919524 0.028146 C 3.100912 5.610032 0.830297 C 4.348895 5.982966 0.356142 C 4.801266 5.501655 -0.860670 C 3.997161 4.649385 -1.602858 C 2.749211 4.283834 -1.129845 H 2.127888 3.614770 -1.715250 H 2.755730 5.979801 1.789789 H 4.975020 6.641283 0.947724 H 5.778143 5.788868 -1.231486 H 4.345064 4.265738 -2.554804 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.123459 0.487414 0.837369 1 H 1.0000 0 1.008 -0.333473 -1.499030 0.765585 2 C 6.0000 0 12.011 -1.363300 2.262644 -0.575431 3 C 6.0000 0 12.011 -3.531481 1.352186 -2.050872 4 O 8.0000 0 15.999 -4.371570 -0.799405 -1.723518 5 N 7.0000 0 14.007 -4.575824 2.916010 -3.772507 6 H 1.0000 0 1.008 -3.785946 4.560938 -4.289958 7 H 1.0000 0 1.008 -6.072163 2.293720 -4.765991 8 C 6.0000 0 12.011 2.120355 1.412282 2.255040 9 C 6.0000 0 12.011 2.679963 3.937588 2.334143 10 C 6.0000 0 12.011 -0.761649 4.766303 -0.428872 11 N 7.0000 0 14.007 1.197656 5.630237 0.954918 12 C 6.0000 0 12.011 1.739821 8.302369 1.132262 13 H 1.0000 0 1.008 -1.846445 6.223727 -1.366091 14 H 1.0000 0 1.008 3.292110 0.136527 3.347795 15 H 1.0000 0 1.008 4.219497 4.747142 3.396006 16 C 6.0000 0 12.011 4.322660 9.000860 0.171008 17 H 1.0000 0 1.008 1.551620 8.903327 3.102585 18 H 1.0000 0 1.008 0.290408 9.296554 0.053188 19 C 6.0000 0 12.011 5.859874 10.601423 1.569034 20 C 6.0000 0 12.011 8.218221 11.306166 0.673010 21 C 6.0000 0 12.011 9.073077 10.396621 -1.626430 22 C 6.0000 0 12.011 7.553540 8.786065 -3.028962 23 C 6.0000 0 12.011 5.195257 8.095273 -2.135098 24 H 1.0000 0 1.008 4.021126 6.830926 -3.241353 25 H 1.0000 0 1.008 5.207576 11.300186 3.382212 26 H 1.0000 0 1.008 9.401426 12.550205 1.790938 27 H 1.0000 0 1.008 10.919108 10.939375 -2.327172 28 H 1.0000 0 1.008 8.210980 8.061077 -4.827879 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079301091882 0.00000000 0.00000000 C 1 2 0 1.435416864589 119.75395118 0.00000000 C 3 1 2 1.469061888318 119.35732982 1.55946687 O 4 3 1 1.234498364128 120.60707908 13.66440580 N 4 3 1 1.349165479909 118.53158899 193.84703790 H 6 4 3 1.003687692633 123.06515989 9.91268226 H 6 4 3 1.005894062558 118.33165153 180.66524677 C 1 2 3 1.385269098794 122.27979772 180.12642631 C 9 1 2 1.369392294276 121.75498359 180.08899554 C 3 1 2 1.364802506630 118.54501576 179.28605019 N 11 3 1 1.349156438920 122.61994714 1.15118614 C 12 11 3 1.445892090553 121.27254021 181.88506490 H 11 3 1 1.081808046058 122.83494565 182.99174044 H 9 1 2 1.083802456119 120.35120724 359.94754103 H 10 9 1 1.078418176232 124.53776435 180.47079763 C 13 12 11 1.504479426786 113.48997807 240.08032704 H 13 12 11 1.094609678559 109.14109671 117.69778373 H 13 12 11 1.091388866537 107.33858036 1.92492570 C 17 13 12 1.387948708136 120.14252623 226.34177649 C 20 17 13 1.386133460650 120.63228959 181.56442537 C 21 20 17 1.384532238017 120.08410670 359.43815015 C 22 21 20 1.387007961200 119.63469190 0.22912966 C 23 22 21 1.383743707669 120.14953406 0.07332902 H 24 23 22 1.084614012069 119.67605652 180.16753619 H 20 17 13 1.084667880115 119.53968966 1.75691396 H 21 20 17 1.084150952471 119.78065394 180.30640431 H 22 21 20 1.083644712493 120.20815174 180.23563782 H 23 22 21 1.083707613328 120.09633910 180.19247889 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039583479699 0.00000000 0.00000000 C 1 2 0 2.712544762086 119.75395118 0.00000000 C 3 1 2 2.776124642702 119.35732982 1.55946687 O 4 3 1 2.332863820976 120.60707908 13.66440580 N 4 3 1 2.549553266368 118.53158899 193.84703790 H 6 4 3 1.896694863064 123.06515989 9.91268226 H 6 4 3 1.900864297972 118.33165153 180.66524677 C 1 2 3 2.617779218505 122.27979772 180.12642631 C 9 1 2 2.587776406084 121.75498359 180.08899554 C 3 1 2 2.579102964419 118.54501576 179.28605019 N 11 3 1 2.549536181376 122.61994714 1.15118614 C 12 11 3 2.732340070347 121.27254021 181.88506490 H 11 3 1 2.044320936521 122.83494565 182.99174044 H 9 1 2 2.048089825336 120.35120724 359.94754103 H 10 9 1 2.037915010922 124.53776435 180.47079763 C 13 12 11 2.843054090744 113.48997807 240.08032704 H 13 12 11 2.068512516017 109.14109671 117.69778373 H 13 12 11 2.062426063365 107.33858036 1.92492570 C 17 13 12 2.622842946307 120.14252623 226.34177649 C 20 17 13 2.619412625693 120.63228959 181.56442537 C 21 20 17 2.616386753438 120.08410670 359.43815015 C 22 21 20 2.621065192236 119.63469190 0.22912966 C 23 22 21 2.614896647032 120.14953406 0.07332902 H 24 23 22 2.049623443823 119.67605652 180.16753619 H 20 17 13 2.049725239678 119.53968966 1.75691396 H 21 20 17 2.048748388000 119.78065394 180.30640431 H 22 21 20 2.047791733083 120.20815174 180.23563782 H 23 22 21 2.047910598435 120.09633910 180.19247889 ************************************************************ * 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 ... 7.788e-06 Time for diagonalization ... 0.060 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.115 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33445 ( 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 ... 33445 Total number of batches ... 535 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.47 (52.84%) Average number of basis functions per batch ... 304.47 (53.04%) Average number of large shells per batch ... 85.75 (71.18%) Average number of large basis fcns per batch ... 221.37 (72.71%) Maximum spatial batch extension ... 16.85, 14.46, 21.16 au Average spatial batch extension ... 0.41, 0.35, 0.47 au Time for grid setup = 0.181 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 317.30 (55.28%) Average number of large shells per batch ... 91.22 (72.63%) Average number of large basis fcns per batch ... 236.33 (74.48%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.44, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.58 (54.80%) Average number of large shells per batch ... 89.79 (72.25%) Average number of large basis fcns per batch ... 231.97 (73.74%) Maximum spatial batch extension ... 14.47, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29137 ( 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 ... 29137 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.52 (52.86%) Average number of basis functions per batch ... 305.12 (53.16%) Average number of large shells per batch ... 86.25 (71.57%) Average number of large basis fcns per batch ... 222.52 (72.93%) Maximum spatial batch extension ... 16.14, 14.90, 16.96 au Average spatial batch extension ... 0.43, 0.37, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.617 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 926 GEPOL Volume ... 1748.8756 GEPOL Surface-area ... 908.4852 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.73067085 -686.7306708458 0.000134 0.000134 0.000046 0.000001 *** Restarting incremental Fock matrix formation *** 1 -686.73067152 -0.0000006768 0.000121 0.000219 0.000380 0.000006 2 -686.73067457 -0.0000030519 0.000012 0.000117 0.000233 0.000001 3 -686.73067457 0.0000000010 0.000027 0.000042 0.000180 0.000001 4 -686.73067461 -0.0000000379 0.000006 0.000010 0.000013 0.000000 5 -686.73067461 0.0000000038 0.000003 0.000022 0.000023 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) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127538 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127538 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.45 (49.32%) Average number of basis functions per batch ... 282.64 (49.24%) Average number of large shells per batch ... 78.58 (69.88%) Average number of large basis fcns per batch ... 200.62 (70.98%) Maximum spatial batch extension ... 14.80, 14.69, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.7 sec) Change in XC energy ... -0.000543806 Integrated number of electrons ... 113.000209484 Previous integrated no of electrons ... 112.992913306 Old exchange energy = -10.865383247 Eh New exchange energy = -10.865312516 Eh Exchange energy change after final integration = 0.000070731 Eh Total energy after final integration = -686.731147698 Eh Final COS-X integration done in = 14.269 sec Total Energy : -686.73114770 Eh -18686.90455 eV Last Energy change ... -1.5755e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758938 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008938 Total SCF time: 0 days 0 hours 1 min 13 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731147697929 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000066777 0.000039535 0.000028024 2 H : -0.000076874 0.000070343 -0.000030611 3 C : 0.000010779 0.000336685 0.000067072 4 C : -0.000008826 -0.000725412 0.000421218 5 O : 0.000022347 0.000792617 -0.000145836 6 N : -0.000257602 0.000491122 -0.000258940 7 H : -0.000230285 -0.000052789 0.000177037 8 H : -0.000029170 0.000156278 0.000167459 9 C : -0.000125987 0.000082425 -0.000120347 10 C : 0.000037119 -0.000086445 0.000114358 11 C : -0.000082963 -0.000321528 -0.000037340 12 N : 0.000047614 0.000356898 0.000071688 13 C : 0.000111510 -0.000226481 0.000014973 14 H : -0.000017798 0.000149343 0.000093781 15 H : -0.000085769 0.000003326 -0.000072182 16 H : -0.000003503 0.000002168 -0.000049274 17 C : 0.000107426 0.000115034 0.000024487 18 H : 0.000033296 0.000048885 0.000124416 19 H : 0.000005008 0.000113002 0.000079182 20 C : 0.000058989 -0.000049929 -0.000039941 21 C : 0.000047068 -0.000047274 0.000004808 22 C : -0.000065231 -0.000036784 0.000031425 23 C : -0.000046079 0.000053699 0.000061091 24 C : 0.000019432 0.000075535 0.000008455 25 H : -0.000030179 0.000038488 0.000054838 26 H : 0.000104360 -0.000012570 0.000068268 27 H : 0.000057273 -0.000068564 0.000015708 28 H : -0.000009782 -0.000028374 0.000005321 29 H : -0.000053891 0.000031815 0.000014015 Difference to translation invariance: : -0.0005284949 0.0013010467 0.0008931515 Norm of the cartesian gradient ... 0.0015976943 RMS gradient ... 0.0001712908 MAX gradient ... 0.0007926169 ------- TIMINGS ------- Total SCF gradient time ... 25.914 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.248 sec ( 1.0%) RI-J Coulomb gradient .... 2.150 sec ( 8.3%) COSX gradient .... 14.248 sec ( 55.0%) XC gradient .... 6.112 sec ( 23.6%) CPCM gradient .... 1.991 sec ( 7.7%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 1.961 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 .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731147698 Eh Current gradient norm .... 0.001597694 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 .... 0.991661399 Lowest eigenvalues of augmented Hessian: -0.000014557 0.000538105 0.002814717 0.005322708 0.008017541 Length of the computed step .... 0.129954383 The final length of the internal step .... 0.129954383 Converting the step to cartesian space: Initial RMS(Int)= 0.0107551013 Transforming coordinates: Iter 0: RMS(Cart)= 0.0361448075 RMS(Int)= 0.0107526237 Iter 1: RMS(Cart)= 0.0004877722 RMS(Int)= 0.0002463214 Iter 2: RMS(Cart)= 0.0000137788 RMS(Int)= 0.0000076993 Iter 3: RMS(Cart)= 0.0000007220 RMS(Int)= 0.0000005259 Iter 4: RMS(Cart)= 0.0000000409 RMS(Int)= 0.0000000260 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000001084 0.0000050000 YES RMS gradient 0.0000862285 0.0001000000 YES MAX gradient 0.0006810070 0.0003000000 NO RMS step 0.0107551013 0.0020000000 NO MAX step 0.0569570532 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.45 Max(Dihed) 3.26 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(H 1,C 0) 1.0793 -0.000011 -0.0000 1.0793 2. B(C 2,C 0) 1.4354 -0.000088 -0.0001 1.4354 3. B(C 3,C 2) 1.4691 0.000041 -0.0020 1.4671 4. B(O 4,C 3) 1.2345 -0.000681 0.0013 1.2358 5. B(N 5,C 3) 1.3492 0.000272 0.0002 1.3493 6. B(H 6,N 5) 1.0037 -0.000267 0.0018 1.0055 7. B(H 7,N 5) 1.0059 -0.000095 -0.0001 1.0058 8. B(C 8,C 0) 1.3853 -0.000113 -0.0002 1.3851 9. B(C 9,C 8) 1.3694 -0.000047 0.0008 1.3702 10. B(C 10,C 2) 1.3648 -0.000151 0.0007 1.3655 11. B(N 11,C 10) 1.3492 0.000180 -0.0014 1.3478 12. B(N 11,C 9) 1.3965 0.000015 -0.0004 1.3961 13. B(C 12,N 11) 1.4459 -0.000095 0.0014 1.4473 14. B(H 13,C 10) 1.0818 0.000025 -0.0007 1.0811 15. B(H 14,C 8) 1.0838 -0.000048 -0.0000 1.0838 16. B(H 15,C 9) 1.0784 -0.000028 0.0001 1.0785 17. B(C 16,C 12) 1.5045 0.000008 -0.0003 1.5041 18. B(H 17,C 12) 1.0946 0.000061 -0.0002 1.0944 19. B(H 18,C 12) 1.0914 0.000043 -0.0001 1.0912 20. B(C 19,C 16) 1.3879 -0.000063 0.0007 1.3887 21. B(C 20,C 19) 1.3861 -0.000096 -0.0007 1.3854 22. B(C 21,C 20) 1.3845 -0.000095 0.0002 1.3847 23. B(C 22,C 21) 1.3870 -0.000071 -0.0008 1.3862 24. B(C 23,C 22) 1.3837 -0.000090 0.0001 1.3838 25. B(C 23,C 16) 1.3900 -0.000077 -0.0003 1.3897 26. B(H 24,C 23) 1.0846 -0.000012 0.0000 1.0847 27. B(H 25,C 19) 1.0847 0.000007 -0.0000 1.0846 28. B(H 26,C 20) 1.0842 -0.000024 0.0000 1.0842 29. B(H 27,C 21) 1.0836 -0.000027 -0.0000 1.0836 30. B(H 28,C 22) 1.0837 -0.000026 0.0001 1.0838 31. A(H 1,C 0,C 2) 119.75 -0.000002 0.00 119.76 32. A(C 2,C 0,C 8) 117.97 -0.000001 0.13 118.10 33. A(H 1,C 0,C 8) 122.28 0.000003 -0.13 122.15 34. A(C 0,C 2,C 10) 118.55 0.000003 -0.15 118.40 35. A(C 0,C 2,C 3) 119.36 -0.000184 0.37 119.73 36. A(C 3,C 2,C 10) 122.06 0.000181 -0.22 121.84 37. A(C 2,C 3,O 4) 120.61 0.000063 -0.12 120.48 38. A(O 4,C 3,N 5) 120.86 -0.000276 0.18 121.04 39. A(C 2,C 3,N 5) 118.53 0.000213 -0.06 118.47 40. A(C 3,N 5,H 7) 118.33 -0.000097 0.41 118.74 41. A(C 3,N 5,H 6) 123.07 0.000073 0.05 123.12 42. A(H 6,N 5,H 7) 117.98 0.000028 0.41 118.39 43. A(C 0,C 8,H 14) 120.35 -0.000070 0.06 120.42 44. A(C 9,C 8,H 14) 117.89 -0.000013 0.03 117.93 45. A(C 0,C 8,C 9) 121.75 0.000083 -0.10 121.65 46. A(C 8,C 9,N 11) 119.24 -0.000038 -0.01 119.23 47. A(N 11,C 9,H 15) 116.22 -0.000018 0.32 116.55 48. A(C 8,C 9,H 15) 124.54 0.000055 -0.32 124.22 49. A(C 2,C 10,N 11) 122.62 0.000046 0.05 122.67 50. A(N 11,C 10,H 13) 114.52 -0.000069 0.18 114.71 51. A(C 2,C 10,H 13) 122.83 0.000021 -0.24 122.60 52. A(C 10,N 11,C 12) 121.27 0.000115 -0.26 121.01 53. A(C 9,N 11,C 12) 118.81 -0.000023 0.23 119.04 54. A(C 9,N 11,C 10) 119.87 -0.000092 0.05 119.91 55. A(H 17,C 12,H 18) 107.12 -0.000001 -0.16 106.96 56. A(C 16,C 12,H 18) 110.07 -0.000023 0.45 110.52 57. A(N 11,C 12,H 18) 107.34 -0.000026 -0.29 107.05 58. A(C 16,C 12,H 17) 109.47 -0.000064 -0.03 109.44 59. A(N 11,C 12,H 17) 109.14 -0.000017 0.32 109.46 60. A(N 11,C 12,C 16) 113.49 0.000125 -0.28 113.21 61. A(C 12,C 16,C 19) 120.14 -0.000029 0.01 120.15 62. A(C 19,C 16,C 23) 118.92 0.000015 -0.14 118.79 63. A(C 12,C 16,C 23) 120.93 0.000014 0.13 121.05 64. A(C 20,C 19,H 25) 119.83 -0.000032 0.06 119.88 65. A(C 16,C 19,H 25) 119.54 0.000025 -0.15 119.39 66. A(C 16,C 19,C 20) 120.63 0.000007 0.10 120.73 67. A(C 21,C 20,H 26) 120.13 0.000020 -0.13 120.00 68. A(C 19,C 20,H 26) 119.78 0.000003 0.13 119.91 69. A(C 19,C 20,C 21) 120.08 -0.000022 -0.01 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000001 0.01 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000020 0.05 120.26 72. A(C 20,C 21,C 22) 119.63 0.000021 -0.05 119.58 73. A(C 23,C 22,H 28) 119.75 -0.000006 -0.03 119.73 74. A(C 21,C 22,H 28) 120.10 -0.000001 -0.02 120.07 75. A(C 21,C 22,C 23) 120.15 0.000007 0.05 120.20 76. A(C 22,C 23,H 24) 119.68 0.000028 -0.21 119.46 77. A(C 16,C 23,H 24) 119.75 -0.000001 0.17 119.92 78. A(C 16,C 23,C 22) 120.57 -0.000027 0.05 120.62 79. D(C 10,C 2,C 0,C 8) -0.83 0.000025 -0.47 -1.30 80. D(C 3,C 2,C 0,C 8) -178.56 0.000043 -0.60 -179.17 81. D(C 3,C 2,C 0,H 1) 1.56 0.000028 -0.70 0.86 82. D(C 10,C 2,C 0,H 1) 179.29 0.000011 -0.56 178.73 83. D(N 5,C 3,C 2,C 10) 16.20 -0.000061 0.97 17.18 84. D(O 4,C 3,C 2,C 10) -163.98 -0.000008 0.33 -163.65 85. D(N 5,C 3,C 2,C 0) -166.15 -0.000084 1.12 -165.03 86. D(O 4,C 3,C 2,C 0) 13.66 -0.000031 0.48 14.14 87. D(H 7,N 5,C 3,O 4) 0.85 -0.000031 3.26 4.11 88. D(H 6,N 5,C 3,O 4) -169.90 -0.000060 -2.59 -172.50 89. D(H 7,N 5,C 3,C 2) -179.33 0.000023 2.62 -176.72 90. D(H 6,N 5,C 3,C 2) 9.91 -0.000007 -3.24 6.67 91. D(C 9,C 8,C 0,C 2) 0.21 0.000002 -0.08 0.14 92. D(C 9,C 8,C 0,H 1) -179.91 0.000017 0.02 -179.90 93. D(H 14,C 8,C 0,H 1) -0.05 0.000003 0.28 0.22 94. D(H 14,C 8,C 0,C 2) -179.93 -0.000012 0.18 -179.74 95. D(H 15,C 9,C 8,H 14) 0.61 0.000015 0.34 0.95 96. D(N 11,C 9,C 8,H 14) -179.72 -0.000007 0.33 -179.39 97. D(N 11,C 9,C 8,C 0) 0.14 -0.000021 0.59 0.73 98. D(H 15,C 9,C 8,C 0) -179.53 0.000001 0.60 -178.93 99. D(H 13,C 10,C 2,C 3) 0.65 -0.000020 0.62 1.27 100. D(H 13,C 10,C 2,C 0) -177.01 0.000007 0.46 -176.55 101. D(N 11,C 10,C 2,C 3) 178.81 -0.000061 0.67 179.48 102. D(N 11,C 10,C 2,C 0) 1.15 -0.000035 0.51 1.66 103. D(C 9,N 11,C 10,H 13) 177.50 -0.000021 0.03 177.53 104. D(C 9,N 11,C 10,C 2) -0.80 0.000016 -0.00 -0.81 105. D(C 12,N 11,C 9,H 15) -2.79 -0.000019 0.19 -2.60 106. D(C 12,N 11,C 9,C 8) 177.51 0.000001 0.20 177.71 107. D(C 10,N 11,C 9,H 15) 179.83 -0.000008 -0.56 179.27 108. D(C 12,N 11,C 10,C 2) -178.11 0.000031 -0.79 -178.91 109. D(C 10,N 11,C 9,C 8) 0.13 0.000012 -0.55 -0.42 110. D(C 12,N 11,C 10,H 13) 0.19 -0.000006 -0.76 -0.57 111. D(H 18,C 12,N 11,C 10) 1.92 -0.000024 1.30 3.22 112. D(H 18,C 12,N 11,C 9) -175.41 -0.000007 0.52 -174.89 113. D(H 17,C 12,N 11,C 10) 117.70 -0.000048 1.11 118.81 114. D(H 17,C 12,N 11,C 9) -59.64 -0.000031 0.34 -59.30 115. D(C 16,C 12,N 11,C 10) -119.92 -0.000056 1.11 -118.81 116. D(C 16,C 12,N 11,C 9) 62.74 -0.000039 0.33 63.08 117. D(C 23,C 16,C 12,H 18) -72.97 -0.000053 -0.88 -73.84 118. D(C 23,C 16,C 12,H 17) 169.55 -0.000000 -0.92 168.62 119. D(C 23,C 16,C 12,N 11) 47.35 -0.000018 -1.12 46.23 120. D(C 19,C 16,C 12,H 18) 106.03 -0.000042 -0.89 105.14 121. D(C 19,C 16,C 12,H 17) -11.46 0.000011 -0.94 -12.40 122. D(C 19,C 16,C 12,N 11) -133.66 -0.000007 -1.13 -134.79 123. D(H 25,C 19,C 16,C 23) -179.23 0.000005 -0.07 -179.29 124. D(H 25,C 19,C 16,C 12) 1.76 -0.000006 -0.05 1.70 125. D(C 20,C 19,C 16,C 23) 0.58 0.000002 0.06 0.64 126. D(C 20,C 19,C 16,C 12) -178.44 -0.000009 0.07 -178.37 127. D(H 26,C 20,C 19,H 25) 0.11 -0.000001 0.15 0.26 128. D(H 26,C 20,C 19,C 16) -179.69 0.000001 0.02 -179.67 129. D(C 21,C 20,C 19,H 25) 179.25 -0.000004 0.14 179.39 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000002 0.02 -0.54 131. D(H 27,C 21,C 20,H 26) -0.64 0.000002 -0.09 -0.73 132. D(H 27,C 21,C 20,C 19) -179.76 0.000006 -0.09 -179.85 133. D(C 22,C 21,C 20,H 26) 179.36 -0.000004 -0.04 179.32 134. D(C 22,C 21,C 20,C 19) 0.23 -0.000000 -0.04 0.19 135. D(H 28,C 22,C 21,H 27) 0.19 0.000006 0.02 0.20 136. D(H 28,C 22,C 21,C 20) -179.81 0.000012 -0.03 -179.84 137. D(C 23,C 22,C 21,H 27) -179.93 -0.000004 0.03 -179.90 138. D(C 23,C 22,C 21,C 20) 0.07 0.000002 -0.02 0.05 139. D(H 24,C 23,C 16,C 12) -1.48 -0.000012 -0.06 -1.55 140. D(C 22,C 23,C 16,C 19) -0.28 0.000000 -0.11 -0.39 141. D(C 22,C 23,C 16,C 12) 178.73 0.000010 -0.13 178.60 142. D(H 24,C 23,C 22,H 28) 0.05 0.000011 0.04 0.09 143. D(H 24,C 23,C 22,C 21) -179.83 0.000021 0.03 -179.80 144. D(C 16,C 23,C 22,H 28) 179.83 -0.000012 0.11 179.94 145. D(C 16,C 23,C 22,C 21) -0.05 -0.000002 0.10 0.05 146. D(H 24,C 23,C 16,C 19) 179.51 -0.000023 -0.05 179.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 49 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.068425 0.256032 0.442948 H -0.173372 -0.794941 0.399728 C -0.714140 1.198372 -0.305283 C -1.848293 0.727282 -1.107866 O -2.298163 -0.412726 -0.948937 N -2.373435 1.560158 -2.030501 H -1.964799 2.449341 -2.261416 H -3.182174 1.258829 -2.547017 C 1.120570 0.739569 1.202982 C 1.417333 2.076306 1.252193 C -0.400516 2.523966 -0.209848 N 0.630989 2.976211 0.530437 C 0.916979 4.391794 0.624833 H -0.977615 3.295691 -0.699841 H 1.738474 0.060892 1.779281 H 2.235556 2.495636 1.816032 C 2.278249 4.757814 0.100043 H 0.830355 4.712561 1.667553 H 0.138524 4.913482 0.065664 C 3.094260 5.620929 0.819448 C 4.336341 5.992558 0.331142 C 4.782746 5.494537 -0.881356 C 3.977747 4.626762 -1.602840 C 2.735450 4.261397 -1.114779 H 2.116802 3.579053 -1.687637 H 2.751922 6.005058 1.774256 H 4.964895 6.662975 0.906335 H 5.754781 5.781427 -1.264860 H 4.320318 4.230173 -2.551514 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.129305 0.483831 0.837050 1 H 1.0000 0 1.008 -0.327626 -1.502220 0.755376 2 C 6.0000 0 12.011 -1.349529 2.264594 -0.576901 3 C 6.0000 0 12.011 -3.492768 1.374364 -2.093563 4 O 8.0000 0 15.999 -4.342898 -0.779939 -1.793232 5 N 7.0000 0 14.007 -4.485142 2.948271 -3.837090 6 H 1.0000 0 1.008 -3.712932 4.628584 -4.273458 7 H 1.0000 0 1.008 -6.013437 2.378842 -4.813164 8 C 6.0000 0 12.011 2.117570 1.397584 2.273307 9 C 6.0000 0 12.011 2.678372 3.923650 2.366303 10 C 6.0000 0 12.011 -0.756865 4.769604 -0.396555 11 N 7.0000 0 14.007 1.192396 5.624224 1.002380 12 C 6.0000 0 12.011 1.732840 8.299288 1.180763 13 H 1.0000 0 1.008 -1.847424 6.227954 -1.322508 14 H 1.0000 0 1.008 3.285240 0.115070 3.362353 15 H 1.0000 0 1.008 4.224589 4.716069 3.431804 16 C 6.0000 0 12.011 4.305266 8.990966 0.189053 17 H 1.0000 0 1.008 1.569144 8.905450 3.151219 18 H 1.0000 0 1.008 0.261771 9.285136 0.124087 19 C 6.0000 0 12.011 5.847303 10.622016 1.548533 20 C 6.0000 0 12.011 8.194498 11.324294 0.625768 21 C 6.0000 0 12.011 9.038079 10.383170 -1.665522 22 C 6.0000 0 12.011 7.516853 8.743314 -3.028928 23 C 6.0000 0 12.011 5.169251 8.052873 -2.106627 24 H 1.0000 0 1.008 4.000176 6.763430 -3.189172 25 H 1.0000 0 1.008 5.200379 11.347915 3.352858 26 H 1.0000 0 1.008 9.382292 12.591199 1.712725 27 H 1.0000 0 1.008 10.874959 10.925313 -2.390239 28 H 1.0000 0 1.008 8.164218 7.993868 -4.821663 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079295471375 0.00000000 0.00000000 C 1 2 0 1.435360929397 119.75360007 0.00000000 C 3 1 2 1.467095152110 119.72498326 0.86269601 O 4 3 1 1.235823591301 120.48206842 14.14171732 N 4 3 1 1.349337074805 118.47156915 194.96860070 H 6 4 3 1.005461201385 123.00622020 6.66605608 H 6 4 3 1.005806724956 118.62988238 183.28817293 C 1 2 3 1.385087988169 122.14712227 180.03006406 C 9 1 2 1.370166051178 121.65605455 180.10437612 C 3 1 2 1.365528165464 118.40282581 178.72909409 N 11 3 1 1.347794262922 122.67637828 1.66367301 C 12 11 3 1.447265035867 121.01472699 181.09394328 H 11 3 1 1.081062571387 122.59517209 183.45533156 H 9 1 2 1.083756442217 120.41591692 0.22466722 H 10 9 1 1.078536687786 124.22191751 181.06797584 C 13 12 11 1.504137827714 113.20966528 241.18955545 H 13 12 11 1.094377324150 109.46263417 118.81085612 H 13 12 11 1.091247928227 107.05043553 3.22191872 C 17 13 12 1.388662908331 120.15281458 225.20927083 C 20 17 13 1.385394729969 120.72822087 181.63307299 C 21 20 17 1.384721739237 120.07825465 359.45721460 C 22 21 20 1.386215312675 119.58217962 0.19352648 C 23 22 21 1.383834938699 120.20120874 0.04923744 H 24 23 22 1.084658486681 119.46221639 180.20135508 H 20 17 13 1.084623530099 119.38702234 1.70451404 H 21 20 17 1.084152060119 119.91204771 180.33088892 H 22 21 20 1.083620266188 120.25535991 180.14782371 H 23 22 21 1.083799378519 120.07245415 180.15932782 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039572858479 0.00000000 0.00000000 C 1 2 0 2.712439059891 119.75360007 0.00000000 C 3 1 2 2.772408049892 119.72498326 0.86269601 O 4 3 1 2.335368137398 120.48206842 14.14171732 N 4 3 1 2.549877533728 118.47156915 194.96860070 H 6 4 3 1.900046308901 123.00622020 6.66605608 H 6 4 3 1.900699253822 118.62988238 183.28817293 C 1 2 3 2.617436969023 122.14712227 180.03006406 C 9 1 2 2.589238594723 121.65605455 180.10437612 C 3 1 2 2.580474260883 118.40282581 178.72909409 N 11 3 1 2.546962041792 122.67637828 1.66367301 C 12 11 3 2.734934560989 121.01472699 181.09394328 H 11 3 1 2.042912193555 122.59517209 183.45533156 H 9 1 2 2.048002871663 120.41591692 0.22466722 H 10 9 1 2.038138965302 124.22191751 181.06797584 C 13 12 11 2.842408562050 113.20966528 241.18955545 H 13 12 11 2.068073429818 109.46263417 118.81085612 H 13 12 11 2.062159728558 107.05043553 3.22191872 C 17 13 12 2.624192589080 120.15281458 225.20927083 C 20 17 13 2.618016627019 120.72822087 181.63307299 C 21 20 17 2.616744858845 120.07825465 359.45721460 C 22 21 20 2.619567303605 119.58217962 0.19352648 C 23 22 21 2.615069048692 120.20120874 0.04923744 H 24 23 22 2.049707488661 119.46221639 180.20135508 H 20 17 13 2.049641430293 119.38702234 1.70451404 H 21 20 17 2.048750481151 119.91204771 180.33088892 H 22 21 20 2.047745536262 120.25535991 180.14782371 H 23 22 21 2.048084009515 120.07245415 180.15932782 ************************************************************ * 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 ... 7.762e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.053 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33439 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33439 Total number of batches ... 538 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.65 (52.92%) Average number of basis functions per batch ... 304.86 (53.11%) Average number of large shells per batch ... 85.87 (71.17%) Average number of large basis fcns per batch ... 221.46 (72.65%) Maximum spatial batch extension ... 16.84, 15.70, 17.74 au Average spatial batch extension ... 0.39, 0.35, 0.44 au Time for grid setup = 0.183 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12215 ( 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 ... 12215 Total number of batches ... 205 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 126.00 (55.26%) Average number of basis functions per batch ... 318.67 (55.52%) Average number of large shells per batch ... 91.67 (72.75%) Average number of large basis fcns per batch ... 237.81 (74.63%) Maximum spatial batch extension ... 16.11, 13.28, 20.96 au Average spatial batch extension ... 0.59, 0.44, 0.64 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.42 (54.57%) Average number of basis functions per batch ... 315.09 (54.89%) Average number of large shells per batch ... 90.21 (72.50%) Average number of large basis fcns per batch ... 233.24 (74.02%) Maximum spatial batch extension ... 14.44, 14.49, 19.48 au Average spatial batch extension ... 0.54, 0.44, 0.63 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29146 ( 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 ... 29146 Total number of batches ... 471 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 121.20 (53.16%) Average number of basis functions per batch ... 306.83 (53.46%) Average number of large shells per batch ... 86.72 (71.55%) Average number of large basis fcns per batch ... 223.95 (72.99%) Maximum spatial batch extension ... 16.12, 14.86, 18.77 au Average spatial batch extension ... 0.44, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.636 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 940 GEPOL Volume ... 1749.7787 GEPOL Surface-area ... 908.4352 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7288452295 0.000000000000 0.00059915 0.00000999 0.0026379 0.004907573 1 -686.7291360089 -0.000290779436 0.00151462 0.00001950 0.0023810 0.004430727 2 -686.7296037789 -0.000467769962 0.00274330 0.00003123 0.0019024 0.003558346 3 -686.7301453482 -0.000541569283 0.00416339 0.00004685 0.0011387 0.002133641 *** 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 -686.73045119 -0.0003058440 0.000063 0.000063 0.000167 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73045125 -0.0000000580 0.000038 0.000642 0.000194 0.000001 6 -686.73045126 -0.0000000086 0.000038 0.000455 0.000161 0.000001 7 -686.73045131 -0.0000000524 0.000011 0.000196 0.000047 0.000000 8 -686.73045133 -0.0000000192 0.000006 0.000024 0.000016 0.000000 9 -686.73045134 -0.0000000087 0.000005 0.000040 0.000030 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127513 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 127513 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4397 Average number of shells per batch ... 112.72 (49.44%) Average number of basis functions per batch ... 283.34 (49.36%) Average number of large shells per batch ... 78.87 (69.98%) Average number of large basis fcns per batch ... 201.47 (71.11%) Maximum spatial batch extension ... 14.77, 14.66, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000594171 Integrated number of electrons ... 113.000156895 Previous integrated no of electrons ... 112.992633870 Old exchange energy = -10.865324293 Eh New exchange energy = -10.865255125 Eh Exchange energy change after final integration = 0.000069169 Eh Total energy after final integration = -686.730976344 Eh Final COS-X integration done in = 14.279 sec Total Energy : -686.73097634 Eh -18686.89989 eV Last Energy change ... -3.1276e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758922 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008922 Total SCF time: 0 days 0 hours 1 min 42 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.730976344322 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000240918 0.000921863 -0.000143174 2 H : -0.000024313 0.000160479 0.000106673 3 C : -0.000945384 -0.001405881 -0.000544742 4 C : 0.000491068 0.001104024 0.000437314 5 O : 0.000122878 -0.000748447 0.000434582 6 N : -0.001044636 -0.000365854 -0.000592249 7 H : 0.000924605 0.001633561 0.000034770 8 H : -0.000109931 0.000156566 0.000272578 9 C : 0.000121211 -0.000749372 0.000623293 10 C : -0.000282144 0.000790730 -0.000513866 11 C : 0.000101949 0.001326002 0.000456887 12 N : -0.000063973 -0.001094771 -0.000621265 13 C : -0.000110834 0.000973321 0.000024389 14 H : -0.000208968 -0.000565007 0.000248528 15 H : -0.000051968 0.000005938 -0.000020347 16 H : 0.000328242 -0.000612015 0.000069279 17 C : -0.000442467 -0.000816869 0.000202194 18 H : 0.000094168 0.000631463 -0.000121579 19 H : -0.000499892 -0.000391563 0.000450841 20 C : 0.001012738 0.000134556 -0.000319969 21 C : -0.000545993 -0.000139686 0.000244333 22 C : -0.000053538 -0.000180740 -0.000139641 23 C : -0.000045374 0.000306227 0.000380133 24 C : 0.000134400 0.000333996 0.000569828 25 H : 0.000156243 -0.000028453 -0.000176280 26 H : -0.000074812 -0.000075864 -0.000059980 27 H : 0.000259352 -0.000115015 -0.000156112 28 H : -0.000040275 -0.000040911 -0.000078595 29 H : -0.000003385 0.000059168 -0.000045013 Difference to translation invariance: : -0.0005601131 0.0012074492 0.0010228113 Norm of the cartesian gradient ... 0.0048509537 RMS gradient ... 0.0005200768 MAX gradient ... 0.0016335614 ------- TIMINGS ------- Total SCF gradient time ... 26.091 sec One electron gradient .... 0.310 sec ( 1.2%) Prescreening matrices .... 0.246 sec ( 0.9%) RI-J Coulomb gradient .... 2.170 sec ( 8.3%) COSX gradient .... 14.312 sec ( 54.9%) XC gradient .... 6.189 sec ( 23.7%) CPCM gradient .... 2.089 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.058 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.730976344 Eh Current gradient norm .... 0.004850954 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 .... 0.994076510 Lowest eigenvalues of augmented Hessian: -0.000128431 0.001209429 0.002886062 0.006017845 0.008523438 Length of the computed step .... 0.109330145 The final length of the internal step .... 0.109330145 Converting the step to cartesian space: Initial RMS(Int)= 0.0090482272 Transforming coordinates: Iter 0: RMS(Cart)= 0.0318721507 RMS(Int)= 0.0090501261 Iter 1: RMS(Cart)= 0.0003608206 RMS(Int)= 0.0001861676 Iter 2: RMS(Cart)= 0.0000091020 RMS(Int)= 0.0000052959 Iter 3: RMS(Cart)= 0.0000004000 RMS(Int)= 0.0000002959 Iter 4: RMS(Cart)= 0.0000000199 RMS(Int)= 0.0000000132 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001713536 0.0000050000 NO RMS gradient 0.0003956027 0.0001000000 NO MAX gradient 0.0017344241 0.0003000000 NO RMS step 0.0090482272 0.0020000000 NO MAX step 0.0477000167 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.40 Max(Dihed) 2.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0793 -0.000120 0.0000 1.0793 2. B(C 2,C 0) 1.4354 -0.000079 0.0001 1.4354 3. B(C 3,C 2) 1.4671 -0.001123 0.0018 1.4689 4. B(O 4,C 3) 1.2358 0.000776 -0.0011 1.2347 5. B(N 5,C 3) 1.3493 0.000942 -0.0002 1.3491 6. B(H 6,N 5) 1.0055 0.001734 -0.0016 1.0038 7. B(H 7,N 5) 1.0058 -0.000084 0.0001 1.0059 8. B(C 8,C 0) 1.3851 -0.000018 0.0002 1.3853 9. B(C 9,C 8) 1.3702 0.000292 -0.0007 1.3695 10. B(C 10,C 2) 1.3655 -0.000199 -0.0006 1.3649 11. B(N 11,C 10) 1.3478 -0.000683 0.0013 1.3491 12. B(N 11,C 9) 1.3961 0.000191 0.0004 1.3965 13. B(C 12,N 11) 1.4473 0.000479 -0.0013 1.4460 14. B(H 13,C 10) 1.0811 -0.000447 0.0007 1.0818 15. B(H 14,C 8) 1.0838 -0.000009 0.0000 1.0838 16. B(H 15,C 9) 1.0785 0.000046 -0.0001 1.0784 17. B(C 16,C 12) 1.5041 -0.000005 0.0003 1.5044 18. B(H 17,C 12) 1.0944 -0.000014 0.0002 1.0946 19. B(H 18,C 12) 1.0912 -0.000021 0.0001 1.0914 20. B(C 19,C 16) 1.3887 0.000247 -0.0006 1.3880 21. B(C 20,C 19) 1.3854 -0.000351 0.0007 1.3861 22. B(C 21,C 20) 1.3847 -0.000218 -0.0001 1.3846 23. B(C 22,C 21) 1.3862 -0.000583 0.0007 1.3869 24. B(C 23,C 22) 1.3838 -0.000159 -0.0001 1.3838 25. B(C 23,C 16) 1.3897 -0.000227 0.0003 1.3900 26. B(H 24,C 23) 1.0847 0.000045 -0.0000 1.0846 27. B(H 25,C 19) 1.0846 -0.000076 0.0000 1.0847 28. B(H 26,C 20) 1.0842 -0.000027 0.0000 1.0842 29. B(H 27,C 21) 1.0836 -0.000023 0.0000 1.0836 30. B(H 28,C 22) 1.0838 0.000036 -0.0001 1.0837 31. A(H 1,C 0,C 2) 119.75 -0.000045 0.00 119.76 32. A(C 2,C 0,C 8) 118.10 0.000297 -0.12 117.98 33. A(H 1,C 0,C 8) 122.15 -0.000253 0.12 122.27 34. A(C 0,C 2,C 10) 118.40 -0.000162 0.13 118.53 35. A(C 0,C 2,C 3) 119.72 0.001430 -0.33 119.39 36. A(C 3,C 2,C 10) 121.84 -0.001265 0.20 122.04 37. A(C 2,C 3,O 4) 120.48 -0.000222 0.11 120.59 38. A(O 4,C 3,N 5) 121.04 0.001146 -0.16 120.88 39. A(C 2,C 3,N 5) 118.47 -0.000925 0.06 118.53 40. A(C 3,N 5,H 7) 118.63 0.000151 -0.26 118.37 41. A(C 3,N 5,H 6) 123.01 -0.000503 0.05 123.06 42. A(H 6,N 5,H 7) 118.28 0.000357 -0.27 118.01 43. A(C 0,C 8,H 14) 120.42 0.000203 -0.06 120.36 44. A(C 9,C 8,H 14) 117.93 0.000178 -0.03 117.90 45. A(C 0,C 8,C 9) 121.66 -0.000381 0.09 121.74 46. A(C 8,C 9,N 11) 119.23 -0.000036 0.01 119.24 47. A(N 11,C 9,H 15) 116.55 0.000670 -0.29 116.26 48. A(C 8,C 9,H 15) 124.22 -0.000635 0.28 124.50 49. A(C 2,C 10,N 11) 122.68 0.000179 -0.05 122.62 50. A(N 11,C 10,H 13) 114.71 0.000435 -0.16 114.54 51. A(C 2,C 10,H 13) 122.60 -0.000609 0.22 122.81 52. A(C 10,N 11,C 12) 121.01 -0.000947 0.23 121.25 53. A(C 9,N 11,C 12) 119.04 0.000854 -0.21 118.83 54. A(C 9,N 11,C 10) 119.92 0.000096 -0.04 119.87 55. A(H 17,C 12,H 18) 106.96 -0.000330 0.15 107.10 56. A(C 16,C 12,H 18) 110.52 0.000966 -0.40 110.12 57. A(N 11,C 12,H 18) 107.05 -0.000426 0.26 107.31 58. A(C 16,C 12,H 17) 109.44 -0.000113 0.03 109.47 59. A(N 11,C 12,H 17) 109.46 0.001018 -0.29 109.17 60. A(N 11,C 12,C 16) 113.21 -0.001074 0.25 113.46 61. A(C 12,C 16,C 19) 120.15 0.000317 -0.01 120.14 62. A(C 19,C 16,C 23) 118.79 -0.000500 0.12 118.91 63. A(C 12,C 16,C 23) 121.05 0.000183 -0.11 120.94 64. A(C 20,C 19,H 25) 119.88 0.000052 -0.05 119.84 65. A(C 16,C 19,H 25) 119.39 -0.000295 0.13 119.52 66. A(C 16,C 19,C 20) 120.73 0.000243 -0.09 120.64 67. A(C 21,C 20,H 26) 120.00 -0.000278 0.11 120.12 68. A(C 19,C 20,H 26) 119.91 0.000260 -0.12 119.79 69. A(C 19,C 20,C 21) 120.08 0.000018 0.01 120.08 70. A(C 22,C 21,H 27) 120.16 -0.000012 -0.00 120.16 71. A(C 20,C 21,H 27) 120.26 0.000136 -0.04 120.21 72. A(C 20,C 21,C 22) 119.58 -0.000124 0.05 119.63 73. A(C 23,C 22,H 28) 119.73 -0.000038 0.02 119.75 74. A(C 21,C 22,H 28) 120.07 -0.000147 0.02 120.09 75. A(C 21,C 22,C 23) 120.20 0.000185 -0.05 120.15 76. A(C 22,C 23,H 24) 119.46 -0.000386 0.19 119.65 77. A(C 16,C 23,H 24) 119.92 0.000208 -0.15 119.77 78. A(C 16,C 23,C 22) 120.62 0.000179 -0.04 120.58 79. D(C 10,C 2,C 0,C 8) -1.30 -0.000096 0.42 -0.88 80. D(C 3,C 2,C 0,C 8) -179.17 -0.000150 0.56 -178.60 81. D(C 3,C 2,C 0,H 1) 0.86 -0.000152 0.64 1.51 82. D(C 10,C 2,C 0,H 1) 178.73 -0.000097 0.50 179.23 83. D(N 5,C 3,C 2,C 10) 17.18 -0.000025 -0.74 16.44 84. D(O 4,C 3,C 2,C 10) -163.65 -0.000136 -0.20 -163.85 85. D(N 5,C 3,C 2,C 0) -165.03 0.000059 -0.89 -165.93 86. D(O 4,C 3,C 2,C 0) 14.14 -0.000052 -0.35 13.79 87. D(H 7,N 5,C 3,O 4) 4.12 0.000145 -2.73 1.39 88. D(H 6,N 5,C 3,O 4) -172.50 0.000032 2.13 -170.37 89. D(H 7,N 5,C 3,C 2) -176.71 0.000021 -2.19 -178.90 90. D(H 6,N 5,C 3,C 2) 6.67 -0.000092 2.68 9.34 91. D(C 9,C 8,C 0,C 2) 0.13 -0.000139 0.08 0.21 92. D(C 9,C 8,C 0,H 1) -179.90 -0.000137 -0.01 -179.90 93. D(H 14,C 8,C 0,H 1) 0.22 0.000027 -0.24 -0.02 94. D(H 14,C 8,C 0,C 2) -179.75 0.000025 -0.16 -179.91 95. D(H 15,C 9,C 8,H 14) 0.95 0.000061 -0.31 0.64 96. D(N 11,C 9,C 8,H 14) -179.39 0.000057 -0.29 -179.68 97. D(N 11,C 9,C 8,C 0) 0.73 0.000217 -0.53 0.20 98. D(H 15,C 9,C 8,C 0) -178.93 0.000221 -0.54 -179.48 99. D(H 13,C 10,C 2,C 3) 1.27 0.000159 -0.57 0.70 100. D(H 13,C 10,C 2,C 0) -176.54 0.000041 -0.41 -176.95 101. D(N 11,C 10,C 2,C 3) 179.48 0.000381 -0.64 178.85 102. D(N 11,C 10,C 2,C 0) 1.66 0.000264 -0.47 1.19 103. D(C 9,N 11,C 10,H 13) 177.53 -0.000003 -0.03 177.50 104. D(C 9,N 11,C 10,C 2) -0.81 -0.000192 0.02 -0.78 105. D(C 12,N 11,C 9,H 15) -2.60 0.000020 -0.16 -2.76 106. D(C 12,N 11,C 9,C 8) 177.71 0.000028 -0.18 177.54 107. D(C 10,N 11,C 9,H 15) 179.27 -0.000064 0.50 179.77 108. D(C 12,N 11,C 10,C 2) -178.91 -0.000313 0.71 -178.20 109. D(C 10,N 11,C 9,C 8) -0.42 -0.000057 0.48 0.06 110. D(C 12,N 11,C 10,H 13) -0.57 -0.000124 0.66 0.09 111. D(H 18,C 12,N 11,C 10) 3.22 0.000167 -1.10 2.12 112. D(H 18,C 12,N 11,C 9) -174.89 0.000061 -0.42 -175.31 113. D(H 17,C 12,N 11,C 10) 118.81 0.000069 -0.93 117.88 114. D(H 17,C 12,N 11,C 9) -59.30 -0.000037 -0.26 -59.56 115. D(C 16,C 12,N 11,C 10) -118.81 -0.000074 -0.94 -119.75 116. D(C 16,C 12,N 11,C 9) 63.08 -0.000179 -0.26 62.82 117. D(C 23,C 16,C 12,H 18) -73.84 0.000170 0.75 -73.09 118. D(C 23,C 16,C 12,H 17) 168.62 0.000069 0.79 169.41 119. D(C 23,C 16,C 12,N 11) 46.23 -0.000420 0.97 47.20 120. D(C 19,C 16,C 12,H 18) 105.14 0.000162 0.77 105.90 121. D(C 19,C 16,C 12,H 17) -12.40 0.000060 0.81 -11.59 122. D(C 19,C 16,C 12,N 11) -134.79 -0.000428 0.98 -133.81 123. D(H 25,C 19,C 16,C 23) -179.29 -0.000029 0.06 -179.23 124. D(H 25,C 19,C 16,C 12) 1.70 -0.000027 0.05 1.75 125. D(C 20,C 19,C 16,C 23) 0.64 0.000031 -0.05 0.58 126. D(C 20,C 19,C 16,C 12) -178.37 0.000032 -0.07 -178.43 127. D(H 26,C 20,C 19,H 25) 0.26 0.000053 -0.13 0.13 128. D(H 26,C 20,C 19,C 16) -179.67 -0.000007 -0.02 -179.69 129. D(C 21,C 20,C 19,H 25) 179.39 0.000052 -0.13 179.26 130. D(C 21,C 20,C 19,C 16) -0.54 -0.000008 -0.02 -0.56 131. D(H 27,C 21,C 20,H 26) -0.73 -0.000016 0.08 -0.65 132. D(H 27,C 21,C 20,C 19) -179.85 -0.000020 0.08 -179.77 133. D(C 22,C 21,C 20,H 26) 179.32 -0.000005 0.03 179.35 134. D(C 22,C 21,C 20,C 19) 0.19 -0.000009 0.03 0.23 135. D(H 28,C 22,C 21,H 27) 0.20 0.000015 -0.02 0.19 136. D(H 28,C 22,C 21,C 20) -179.84 0.000005 0.03 -179.81 137. D(C 23,C 22,C 21,H 27) -179.91 0.000009 -0.02 -179.93 138. D(C 23,C 22,C 21,C 20) 0.05 -0.000001 0.02 0.07 139. D(H 24,C 23,C 16,C 12) -1.55 -0.000034 0.06 -1.49 140. D(C 22,C 23,C 16,C 19) -0.39 -0.000041 0.11 -0.29 141. D(C 22,C 23,C 16,C 12) 178.60 -0.000041 0.12 178.72 142. D(H 24,C 23,C 22,H 28) 0.09 0.000015 -0.04 0.05 143. D(H 24,C 23,C 22,C 21) -179.80 0.000021 -0.03 -179.83 144. D(C 16,C 23,C 22,H 28) 179.94 0.000022 -0.10 179.84 145. D(C 16,C 23,C 22,C 21) 0.05 0.000028 -0.09 -0.04 146. D(H 24,C 23,C 16,C 19) 179.46 -0.000034 0.05 179.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 50 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065685 0.257696 0.442932 H -0.176136 -0.793468 0.404265 C -0.720395 1.197529 -0.304876 C -1.866498 0.716931 -1.087956 O -2.312640 -0.421262 -0.915054 N -2.414704 1.544080 -2.001920 H -1.998326 2.417228 -2.270162 H -3.209930 1.219057 -2.525165 C 1.121740 0.746392 1.194567 C 1.417884 2.082772 1.237516 C -0.402446 2.522501 -0.225233 N 0.633501 2.979046 0.508472 C 0.920432 4.393171 0.602695 H -0.976708 3.293907 -0.720571 H 1.741397 0.070829 1.772730 H 2.232709 2.510095 1.800094 C 2.286425 4.762501 0.091812 H 0.822761 4.711050 1.645529 H 0.151946 4.919070 0.033523 C 3.100322 5.611372 0.829122 C 4.347530 5.984194 0.353049 C 4.798955 5.500958 -0.863404 C 3.994571 4.646870 -1.603067 C 2.747350 4.281332 -1.128048 H 2.126186 3.610760 -1.711902 H 2.755688 5.982721 1.788203 H 4.974070 6.643906 0.942643 H 5.775202 5.788166 -1.235885 H 4.341637 4.261738 -2.554731 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.124126 0.486975 0.837020 1 H 1.0000 0 1.008 -0.332849 -1.499438 0.763950 2 C 6.0000 0 12.011 -1.361349 2.263001 -0.576132 3 C 6.0000 0 12.011 -3.527169 1.354804 -2.055938 4 O 8.0000 0 15.999 -4.370257 -0.796070 -1.729201 5 N 7.0000 0 14.007 -4.563129 2.917889 -3.783081 6 H 1.0000 0 1.008 -3.776289 4.567899 -4.289985 7 H 1.0000 0 1.008 -6.065888 2.303684 -4.771870 8 C 6.0000 0 12.011 2.119782 1.410476 2.257405 9 C 6.0000 0 12.011 2.679413 3.935869 2.338567 10 C 6.0000 0 12.011 -0.760513 4.766835 -0.425628 11 N 7.0000 0 14.007 1.197144 5.629581 0.960872 12 C 6.0000 0 12.011 1.739365 8.301890 1.138929 13 H 1.0000 0 1.008 -1.845711 6.224582 -1.361681 14 H 1.0000 0 1.008 3.290763 0.133848 3.349974 15 H 1.0000 0 1.008 4.219208 4.743392 3.401686 16 C 6.0000 0 12.011 4.320717 8.999822 0.173500 17 H 1.0000 0 1.008 1.554794 8.902593 3.109599 18 H 1.0000 0 1.008 0.287136 9.295694 0.063349 19 C 6.0000 0 12.011 5.858760 10.603956 1.566813 20 C 6.0000 0 12.011 8.215642 11.308488 0.667166 21 C 6.0000 0 12.011 9.068711 10.395304 -1.631597 22 C 6.0000 0 12.011 7.548645 8.781312 -3.029358 23 C 6.0000 0 12.011 5.191740 8.090544 -2.131701 24 H 1.0000 0 1.008 4.017910 6.823348 -3.235026 25 H 1.0000 0 1.008 5.207496 11.305705 3.379214 26 H 1.0000 0 1.008 9.399630 12.555162 1.781338 27 H 1.0000 0 1.008 10.913550 10.938049 -2.335484 28 H 1.0000 0 1.008 8.204506 8.053517 -4.827741 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079313965252 0.00000000 0.00000000 C 1 2 0 1.435417354080 119.75604641 0.00000000 C 3 1 2 1.468924722189 119.39248392 1.50584085 O 4 3 1 1.234674972665 120.58980740 13.78847906 N 4 3 1 1.349087565641 118.52938693 194.07429214 H 6 4 3 1.003848425606 123.07733680 9.34352045 H 6 4 3 1.005887152939 118.39503578 181.09957969 C 1 2 3 1.385291727084 122.26347409 180.11238684 C 9 1 2 1.369473875696 121.74356889 180.09915290 C 3 1 2 1.364911992630 118.53006924 179.22716285 N 11 3 1 1.349052579593 122.62449532 1.18932437 C 12 11 3 1.446014370141 121.24978218 181.80434064 H 11 3 1 1.081759862537 122.81013746 183.04633016 H 9 1 2 1.083803936611 120.35857344 0.00000000 H 10 9 1 1.078442194561 124.50043486 180.52285934 C 13 12 11 1.504440480299 113.46068015 240.25462468 H 13 12 11 1.094571987206 109.17069360 117.87652812 H 13 12 11 1.091374381447 107.30965505 2.12425710 C 17 13 12 1.388033505436 120.14282011 226.19454501 C 20 17 13 1.386062890815 120.64219072 181.56806303 C 21 20 17 1.384579227125 120.08355174 359.44022806 C 22 21 20 1.386939594909 119.62891624 0.22588391 C 23 22 21 1.383770676910 120.15486633 0.07145790 H 24 23 22 1.084617895799 119.65126825 180.16896266 H 20 17 13 1.084670180199 119.52178916 1.75113023 H 21 20 17 1.084155247746 119.79492613 180.31117049 H 22 21 20 1.083645808450 120.21282186 180.22614748 H 23 22 21 1.083718411966 120.09454260 180.18825896 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039607806842 0.00000000 0.00000000 C 1 2 0 2.712545687090 119.75604641 0.00000000 C 3 1 2 2.775865436283 119.39248392 1.50584085 O 4 3 1 2.333197562743 120.58980740 13.78847906 N 4 3 1 2.549406029741 118.52938693 194.07429214 H 6 4 3 1.896998604364 123.07733680 9.34352045 H 6 4 3 1.900851240684 118.39503578 181.09957969 C 1 2 3 2.617821979775 122.26347409 180.11238684 C 9 1 2 2.587930572624 121.74356889 180.09915290 C 3 1 2 2.579309862975 118.53006924 179.22716285 N 11 3 1 2.549339915691 122.62449532 1.18932437 C 12 11 3 2.732571145280 121.24978218 181.80434064 H 11 3 1 2.044229882863 122.81013746 183.04633016 H 9 1 2 2.048092623060 120.35857344 0.00000000 H 10 9 1 2.037960398986 124.50043486 180.52285934 C 13 12 11 2.842980492551 113.46068015 240.25462468 H 13 12 11 2.068441289682 109.17069360 117.87652812 H 13 12 11 2.062398690512 107.30965505 2.12425710 C 17 13 12 2.623003189981 120.14282011 226.19454501 C 20 17 13 2.619279268031 120.64219072 181.56806303 C 21 20 17 2.616475549983 120.08355174 359.44022806 C 22 21 20 2.620935998671 119.62891624 0.22588391 C 23 22 21 2.614947611510 120.15486633 0.07145790 H 24 23 22 2.049630783010 119.65126825 180.16896266 H 20 17 13 2.049729586207 119.52178916 1.75113023 H 21 20 17 2.048756504893 119.79492613 180.31117049 H 22 21 20 2.047793804143 120.21282186 180.22614748 H 23 22 21 2.047931004903 120.09454260 180.18825896 ************************************************************ * 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 ... 7.786e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.114 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33446 ( 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 ... 33446 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 119.97 (52.62%) Average number of basis functions per batch ... 302.74 (52.74%) Average number of large shells per batch ... 85.59 (71.34%) Average number of large basis fcns per batch ... 220.94 (72.98%) Maximum spatial batch extension ... 16.85, 14.41, 17.68 au Average spatial batch extension ... 0.39, 0.34, 0.44 au Time for grid setup = 0.182 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12213 ( 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 ... 12213 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.48 (55.04%) Average number of basis functions per batch ... 316.81 (55.19%) Average number of large shells per batch ... 91.04 (72.55%) Average number of large basis fcns per batch ... 235.70 (74.40%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.45, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.15 (54.45%) Average number of basis functions per batch ... 314.21 (54.74%) Average number of large shells per batch ... 89.39 (72.00%) Average number of large basis fcns per batch ... 230.97 (73.51%) Maximum spatial batch extension ... 14.47, 14.49, 19.53 au Average spatial batch extension ... 0.54, 0.43, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29135 ( 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 ... 29135 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.52 (52.86%) Average number of basis functions per batch ... 305.28 (53.19%) Average number of large shells per batch ... 86.40 (71.69%) Average number of large basis fcns per batch ... 223.10 (73.08%) Maximum spatial batch extension ... 16.14, 14.90, 17.72 au Average spatial batch extension ... 0.44, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.620 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 941 GEPOL Volume ... 1748.9397 GEPOL Surface-area ... 908.3357 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7294026968 0.000000000000 0.00137963 0.00001245 0.0024876 0.004279171 1 -686.7296246506 -0.000221953742 0.00118413 0.00001630 0.0022430 0.003862795 2 -686.7299807557 -0.000356105157 0.00195187 0.00002551 0.0017929 0.003104959 3 -686.7303943860 -0.000413630291 0.00300098 0.00003892 0.0010726 0.001861566 *** 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 -686.73062802 -0.0002336370 0.000055 0.000055 0.000116 0.000001 *** Restarting incremental Fock matrix formation *** 5 -686.73062816 -0.0000001388 0.000035 0.000579 0.000127 0.000001 6 -686.73062818 -0.0000000180 0.000035 0.000418 0.000137 0.000001 7 -686.73062822 -0.0000000441 0.000010 0.000219 0.000048 0.000000 8 -686.73062822 0.0000000043 0.000007 0.000024 0.000023 0.000000 9 -686.73062821 0.0000000059 0.000004 0.000026 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127530 ( 0.2 sec) 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 0.8 sec Total number of grid points ... 127530 Total number of batches ... 2009 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.45 (49.32%) Average number of basis functions per batch ... 282.53 (49.22%) Average number of large shells per batch ... 78.56 (69.86%) Average number of large basis fcns per batch ... 200.59 (71.00%) Maximum spatial batch extension ... 14.79, 14.69, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.29 au Final grid set up in 1.0 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000548233 Integrated number of electrons ... 113.000204040 Previous integrated no of electrons ... 112.992866865 Old exchange energy = -10.865359049 Eh New exchange energy = -10.865288152 Eh Exchange energy change after final integration = 0.000070896 Eh Total energy after final integration = -686.731105536 Eh Final COS-X integration done in = 13.495 sec Total Energy : -686.73110554 Eh -18686.90341 eV Last Energy change ... 1.3495e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3323e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758939 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008939 Total SCF time: 0 days 0 hours 1 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731105536247 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000026026 0.000130938 0.000011512 2 H : -0.000070376 0.000069729 -0.000012566 3 C : -0.000107525 0.000122475 -0.000003567 4 C : 0.000052719 -0.000456198 0.000421506 5 O : 0.000012866 0.000576664 -0.000078800 6 N : -0.000358588 0.000380733 -0.000311383 7 H : 0.000009771 0.000166804 0.000117228 8 H : -0.000051109 0.000157221 0.000175389 9 C : -0.000094316 -0.000025880 -0.000040066 10 C : -0.000002162 0.000050838 0.000037660 11 C : -0.000135862 -0.000132863 0.000059619 12 N : 0.000031775 0.000187712 0.000015681 13 C : 0.000095707 -0.000097283 0.000023512 14 H : -0.000049848 0.000061151 0.000102477 15 H : -0.000078748 0.000000818 -0.000062700 16 H : 0.000036680 -0.000065949 -0.000029028 17 C : 0.000039825 0.000013888 0.000054510 18 H : 0.000044486 0.000103488 0.000092509 19 H : -0.000050209 0.000058484 0.000122321 20 C : 0.000156932 -0.000022518 -0.000064519 21 C : -0.000015565 -0.000048728 0.000043463 22 C : -0.000046858 -0.000049056 0.000002556 23 C : -0.000042513 0.000068180 0.000082685 24 C : 0.000016528 0.000093938 0.000064764 25 H : -0.000009374 0.000033734 0.000026394 26 H : 0.000080882 -0.000020794 0.000058440 27 H : 0.000081155 -0.000072297 0.000000166 28 H : -0.000010374 -0.000027769 -0.000005221 29 H : -0.000049049 0.000034091 0.000006790 Difference to translation invariance: : -0.0005391751 0.0012915509 0.0009113332 Norm of the cartesian gradient ... 0.0012396318 RMS gradient ... 0.0001329025 MAX gradient ... 0.0005766641 ------- TIMINGS ------- Total SCF gradient time ... 24.966 sec One electron gradient .... 0.307 sec ( 1.2%) Prescreening matrices .... 0.244 sec ( 1.0%) RI-J Coulomb gradient .... 2.115 sec ( 8.5%) COSX gradient .... 13.618 sec ( 54.5%) XC gradient .... 5.842 sec ( 23.4%) CPCM gradient .... 2.035 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.031 sec ( 0.1%) Potential .... 2.004 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731105536 Eh Current gradient norm .... 0.001239632 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Resetting Hessian after 50 BFGS Update Steps.... Build internal Hessian .... (Almloef) done Updating Hessian with the last 5 steps .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999855327 Lowest eigenvalues of augmented Hessian: -0.000002696 0.004275073 0.013749467 0.014612499 0.020133149 Length of the computed step .... 0.017012018 The final length of the internal step .... 0.017012018 Converting the step to cartesian space: Initial RMS(Int)= 0.0014079246 Transforming coordinates: Iter 0: RMS(Cart)= 0.0052011119 RMS(Int)= 0.0014080422 Iter 1: RMS(Cart)= 0.0000092196 RMS(Int)= 0.0000043065 Iter 2: RMS(Cart)= 0.0000000287 RMS(Int)= 0.0000000120 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001291919 0.0000050000 NO RMS gradient 0.0000674262 0.0001000000 YES MAX gradient 0.0004682287 0.0003000000 NO RMS step 0.0014079246 0.0020000000 YES MAX step 0.0062920581 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.05 Max(Dihed) 0.36 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(H 1,C 0) 1.0793 -0.000012 0.0000 1.0793 2. B(C 2,C 0) 1.4354 -0.000063 0.0001 1.4355 3. B(C 3,C 2) 1.4689 -0.000129 0.0002 1.4692 4. B(O 4,C 3) 1.2347 -0.000468 0.0002 1.2348 5. B(N 5,C 3) 1.3491 0.000357 -0.0003 1.3488 6. B(H 6,N 5) 1.0038 0.000038 -0.0000 1.0038 7. B(H 7,N 5) 1.0059 -0.000083 0.0001 1.0060 8. B(C 8,C 0) 1.3853 -0.000070 0.0001 1.3854 9. B(C 9,C 8) 1.3695 0.000038 -0.0001 1.3694 10. B(C 10,C 2) 1.3649 -0.000196 0.0001 1.3650 11. B(N 11,C 10) 1.3491 0.000067 0.0000 1.3491 12. B(N 11,C 9) 1.3964 0.000028 0.0000 1.3965 13. B(C 12,N 11) 1.4460 -0.000035 -0.0001 1.4460 14. B(H 13,C 10) 1.0818 -0.000026 0.0001 1.0818 15. B(H 14,C 8) 1.0838 -0.000037 0.0001 1.0839 16. B(H 15,C 9) 1.0784 -0.000013 0.0000 1.0785 17. B(C 16,C 12) 1.5044 0.000007 0.0000 1.5045 18. B(H 17,C 12) 1.0946 0.000045 -0.0000 1.0945 19. B(H 18,C 12) 1.0914 0.000033 -0.0000 1.0913 20. B(C 19,C 16) 1.3880 -0.000022 -0.0000 1.3880 21. B(C 20,C 19) 1.3861 -0.000096 0.0001 1.3862 22. B(C 21,C 20) 1.3846 -0.000076 0.0000 1.3846 23. B(C 22,C 21) 1.3869 -0.000114 0.0001 1.3871 24. B(C 23,C 22) 1.3838 -0.000094 0.0001 1.3838 25. B(C 23,C 16) 1.3900 -0.000076 0.0001 1.3901 26. B(H 24,C 23) 1.0846 -0.000004 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000001 -0.0000 1.0847 28. B(H 26,C 20) 1.0842 -0.000022 0.0000 1.0842 29. B(H 27,C 21) 1.0836 -0.000022 0.0000 1.0837 30. B(H 28,C 22) 1.0837 -0.000016 0.0000 1.0837 31. A(H 1,C 0,C 2) 119.76 0.000015 -0.00 119.75 32. A(C 2,C 0,C 8) 117.98 0.000004 -0.01 117.97 33. A(H 1,C 0,C 8) 122.26 -0.000018 0.01 122.28 34. A(C 0,C 2,C 10) 118.53 -0.000004 0.02 118.55 35. A(C 0,C 2,C 3) 119.39 0.000148 -0.04 119.35 36. A(C 3,C 2,C 10) 122.04 -0.000143 0.02 122.06 37. A(C 2,C 3,O 4) 120.59 0.000114 -0.00 120.59 38. A(O 4,C 3,N 5) 120.88 -0.000044 0.00 120.88 39. A(C 2,C 3,N 5) 118.53 -0.000070 -0.00 118.53 40. A(C 3,N 5,H 7) 118.40 -0.000036 -0.03 118.37 41. A(C 3,N 5,H 6) 123.08 -0.000063 0.00 123.08 42. A(H 6,N 5,H 7) 118.03 0.000098 -0.05 117.98 43. A(C 0,C 8,H 14) 120.36 -0.000039 0.00 120.36 44. A(C 9,C 8,H 14) 117.90 0.000005 -0.00 117.89 45. A(C 0,C 8,C 9) 121.74 0.000034 0.00 121.74 46. A(C 8,C 9,N 11) 119.24 -0.000047 0.01 119.25 47. A(N 11,C 9,H 15) 116.26 0.000067 -0.04 116.22 48. A(C 8,C 9,H 15) 124.50 -0.000020 0.03 124.53 49. A(C 2,C 10,N 11) 122.62 0.000085 -0.02 122.61 50. A(N 11,C 10,H 13) 114.54 -0.000008 -0.01 114.53 51. A(C 2,C 10,H 13) 122.81 -0.000077 0.03 122.84 52. A(C 10,N 11,C 12) 121.25 -0.000043 0.02 121.27 53. A(C 9,N 11,C 12) 118.83 0.000116 -0.03 118.80 54. A(C 9,N 11,C 10) 119.87 -0.000073 0.00 119.88 55. A(H 17,C 12,H 18) 107.10 -0.000035 0.03 107.13 56. A(C 16,C 12,H 18) 110.12 0.000039 -0.04 110.08 57. A(N 11,C 12,H 18) 107.31 -0.000065 0.04 107.35 58. A(C 16,C 12,H 17) 109.47 -0.000023 0.01 109.47 59. A(N 11,C 12,H 17) 109.17 0.000088 -0.04 109.13 60. A(N 11,C 12,C 16) 113.46 -0.000005 0.01 113.47 61. A(C 12,C 16,C 19) 120.14 0.000081 -0.00 120.14 62. A(C 19,C 16,C 23) 118.91 -0.000038 0.01 118.92 63. A(C 12,C 16,C 23) 120.94 -0.000043 -0.01 120.93 64. A(C 20,C 19,H 25) 119.84 -0.000014 -0.00 119.83 65. A(C 16,C 19,H 25) 119.52 -0.000005 0.01 119.54 66. A(C 16,C 19,C 20) 120.64 0.000019 -0.01 120.63 67. A(C 21,C 20,H 26) 120.12 -0.000019 0.01 120.13 68. A(C 19,C 20,H 26) 119.79 0.000030 -0.02 119.78 69. A(C 19,C 20,C 21) 120.08 -0.000012 0.00 120.09 70. A(C 22,C 21,H 27) 120.16 -0.000005 -0.00 120.16 71. A(C 20,C 21,H 27) 120.21 0.000002 -0.00 120.21 72. A(C 20,C 21,C 22) 119.63 0.000002 0.00 119.63 73. A(C 23,C 22,H 28) 119.75 -0.000010 0.00 119.75 74. A(C 21,C 22,H 28) 120.09 -0.000009 0.00 120.10 75. A(C 21,C 22,C 23) 120.15 0.000019 -0.01 120.15 76. A(C 22,C 23,H 24) 119.65 -0.000026 0.02 119.67 77. A(C 16,C 23,H 24) 119.77 0.000017 -0.02 119.75 78. A(C 16,C 23,C 22) 120.58 0.000009 -0.00 120.57 79. D(C 10,C 2,C 0,C 8) -0.88 -0.000027 0.06 -0.82 80. D(C 3,C 2,C 0,C 8) -178.60 -0.000041 0.08 -178.52 81. D(C 3,C 2,C 0,H 1) 1.51 -0.000022 0.07 1.58 82. D(C 10,C 2,C 0,H 1) 179.23 -0.000008 0.06 179.28 83. D(N 5,C 3,C 2,C 10) 16.44 0.000023 -0.10 16.34 84. D(O 4,C 3,C 2,C 10) -163.85 0.000015 -0.07 -163.92 85. D(N 5,C 3,C 2,C 0) -165.93 0.000041 -0.11 -166.04 86. D(O 4,C 3,C 2,C 0) 13.79 0.000033 -0.09 13.70 87. D(H 7,N 5,C 3,O 4) 1.39 0.000016 -0.36 1.03 88. D(H 6,N 5,C 3,O 4) -170.37 0.000020 0.33 -170.04 89. D(H 7,N 5,C 3,C 2) -178.90 0.000008 -0.33 -179.23 90. D(H 6,N 5,C 3,C 2) 9.34 0.000013 0.36 9.70 91. D(C 9,C 8,C 0,C 2) 0.21 -0.000006 -0.00 0.21 92. D(C 9,C 8,C 0,H 1) -179.90 -0.000026 0.00 -179.90 93. D(H 14,C 8,C 0,H 1) -0.02 -0.000007 -0.02 -0.04 94. D(H 14,C 8,C 0,C 2) -179.91 0.000013 -0.03 -179.94 95. D(H 15,C 9,C 8,H 14) 0.64 0.000015 -0.07 0.57 96. D(N 11,C 9,C 8,H 14) -179.68 0.000007 -0.04 -179.72 97. D(N 11,C 9,C 8,C 0) 0.20 0.000026 -0.06 0.14 98. D(H 15,C 9,C 8,C 0) -179.48 0.000034 -0.09 -179.57 99. D(H 13,C 10,C 2,C 3) 0.70 0.000031 -0.08 0.62 100. D(H 13,C 10,C 2,C 0) -176.95 0.000010 -0.06 -177.02 101. D(N 11,C 10,C 2,C 3) 178.85 0.000065 -0.08 178.77 102. D(N 11,C 10,C 2,C 0) 1.19 0.000043 -0.06 1.13 103. D(C 9,N 11,C 10,H 13) 177.50 0.000006 -0.00 177.50 104. D(C 9,N 11,C 10,C 2) -0.78 -0.000024 -0.00 -0.79 105. D(C 12,N 11,C 9,H 15) -2.76 -0.000005 0.00 -2.76 106. D(C 12,N 11,C 9,C 8) 177.54 0.000003 -0.02 177.51 107. D(C 10,N 11,C 9,H 15) 179.77 -0.000020 0.09 179.86 108. D(C 12,N 11,C 10,C 2) -178.20 -0.000043 0.09 -178.11 109. D(C 10,N 11,C 9,C 8) 0.06 -0.000012 0.07 0.13 110. D(C 12,N 11,C 10,H 13) 0.09 -0.000013 0.09 0.18 111. D(H 18,C 12,N 11,C 10) 2.12 0.000037 -0.17 1.96 112. D(H 18,C 12,N 11,C 9) -175.31 0.000023 -0.08 -175.39 113. D(H 17,C 12,N 11,C 10) 117.88 0.000005 -0.13 117.74 114. D(H 17,C 12,N 11,C 9) -59.56 -0.000009 -0.04 -59.60 115. D(C 16,C 12,N 11,C 10) -119.75 0.000037 -0.15 -119.90 116. D(C 16,C 12,N 11,C 9) 62.82 0.000023 -0.06 62.76 117. D(C 23,C 16,C 12,H 18) -73.09 -0.000004 0.19 -72.91 118. D(C 23,C 16,C 12,H 17) 169.41 0.000029 0.17 169.58 119. D(C 23,C 16,C 12,N 11) 47.20 -0.000064 0.21 47.41 120. D(C 19,C 16,C 12,H 18) 105.90 -0.000014 0.20 106.10 121. D(C 19,C 16,C 12,H 17) -11.59 0.000019 0.18 -11.41 122. D(C 19,C 16,C 12,N 11) -133.81 -0.000073 0.23 -133.58 123. D(H 25,C 19,C 16,C 23) -179.23 -0.000002 0.00 -179.23 124. D(H 25,C 19,C 16,C 12) 1.75 0.000007 -0.01 1.74 125. D(C 20,C 19,C 16,C 23) 0.58 0.000007 -0.01 0.57 126. D(C 20,C 19,C 16,C 12) -178.43 0.000017 -0.03 -178.46 127. D(H 26,C 20,C 19,H 25) 0.13 0.000006 -0.02 0.11 128. D(H 26,C 20,C 19,C 16) -179.69 -0.000003 0.00 -179.69 129. D(C 21,C 20,C 19,H 25) 179.26 0.000008 -0.02 179.24 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000001 -0.00 -0.56 131. D(H 27,C 21,C 20,H 26) -0.65 -0.000001 0.01 -0.64 132. D(H 27,C 21,C 20,C 19) -179.77 -0.000003 0.01 -179.77 133. D(C 22,C 21,C 20,H 26) 179.35 -0.000002 0.01 179.36 134. D(C 22,C 21,C 20,C 19) 0.23 -0.000005 0.01 0.24 135. D(H 28,C 22,C 21,H 27) 0.19 0.000006 -0.01 0.18 136. D(H 28,C 22,C 21,C 20) -179.81 0.000008 -0.01 -179.83 137. D(C 23,C 22,C 21,H 27) -179.93 0.000002 -0.00 -179.93 138. D(C 23,C 22,C 21,C 20) 0.07 0.000004 -0.01 0.07 139. D(H 24,C 23,C 16,C 12) -1.49 -0.000025 0.05 -1.43 140. D(C 22,C 23,C 16,C 19) -0.29 -0.000008 0.02 -0.27 141. D(C 22,C 23,C 16,C 12) 178.72 -0.000016 0.03 178.76 142. D(H 24,C 23,C 22,H 28) 0.05 0.000008 -0.02 0.03 143. D(H 24,C 23,C 22,C 21) -179.83 0.000011 -0.03 -179.86 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000001 -0.00 179.84 145. D(C 16,C 23,C 22,C 21) -0.04 0.000003 -0.01 -0.05 146. D(H 24,C 23,C 16,C 19) 179.51 -0.000017 0.04 179.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 51 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065829 0.258280 0.443149 H -0.175817 -0.792962 0.405381 C -0.721148 1.197469 -0.304671 C -1.868791 0.715266 -1.084958 O -2.313550 -0.423383 -0.910285 N -2.420055 1.541401 -1.997592 H -2.002679 2.412502 -2.270840 H -3.213093 1.212964 -2.522216 C 1.122319 0.748046 1.193650 C 1.417921 2.084495 1.235347 C -0.402980 2.522588 -0.227368 N 0.633480 2.979877 0.505214 C 0.920212 4.394009 0.599085 H -0.977058 3.293673 -0.723559 H 1.742504 0.073235 1.772241 H 2.232008 2.513266 1.797918 C 2.287008 4.763354 0.090284 H 0.820930 4.711641 1.641791 H 0.153174 4.920170 0.028281 C 3.101265 5.608979 0.830840 C 4.349569 5.981345 0.356856 C 4.801448 5.500848 -0.860551 C 3.996428 4.650056 -1.603590 C 2.748162 4.285070 -1.130724 H 2.125973 3.617557 -1.717003 H 2.756488 5.977941 1.790783 H 4.976348 6.638535 0.949063 H 5.778549 5.787634 -1.231215 H 4.343766 4.267283 -2.556130 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.124399 0.488079 0.837430 1 H 1.0000 0 1.008 -0.332246 -1.498481 0.766059 2 C 6.0000 0 12.011 -1.362773 2.262889 -0.575744 3 C 6.0000 0 12.011 -3.531502 1.351656 -2.050274 4 O 8.0000 0 15.999 -4.371976 -0.800078 -1.720190 5 N 7.0000 0 14.007 -4.573242 2.912826 -3.774902 6 H 1.0000 0 1.008 -3.784514 4.558968 -4.291266 7 H 1.0000 0 1.008 -6.071866 2.292170 -4.766297 8 C 6.0000 0 12.011 2.120875 1.413603 2.255672 9 C 6.0000 0 12.011 2.679482 3.939125 2.334468 10 C 6.0000 0 12.011 -0.761522 4.767000 -0.429664 11 N 7.0000 0 14.007 1.197103 5.631152 0.954715 12 C 6.0000 0 12.011 1.738948 8.303473 1.132106 13 H 1.0000 0 1.008 -1.846371 6.224140 -1.367328 14 H 1.0000 0 1.008 3.292856 0.138394 3.349050 15 H 1.0000 0 1.008 4.217883 4.749384 3.397573 16 C 6.0000 0 12.011 4.321819 9.001434 0.170612 17 H 1.0000 0 1.008 1.551333 8.903711 3.102535 18 H 1.0000 0 1.008 0.289457 9.297774 0.053444 19 C 6.0000 0 12.011 5.860542 10.599435 1.570061 20 C 6.0000 0 12.011 8.219495 11.303105 0.674359 21 C 6.0000 0 12.011 9.073422 10.395097 -1.626206 22 C 6.0000 0 12.011 7.552154 8.787333 -3.030347 23 C 6.0000 0 12.011 5.193274 8.097609 -2.136758 24 H 1.0000 0 1.008 4.017507 6.836192 -3.244666 25 H 1.0000 0 1.008 5.209008 11.296671 3.384089 26 H 1.0000 0 1.008 9.403934 12.545012 1.793468 27 H 1.0000 0 1.008 10.919876 10.937043 -2.326659 28 H 1.0000 0 1.008 8.208528 8.063995 -4.830385 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079319162769 0.00000000 0.00000000 C 1 2 0 1.435494246152 119.75363398 0.00000000 C 3 1 2 1.469166935190 119.35310531 1.57975943 O 4 3 1 1.234845222552 120.58865142 13.70211068 N 4 3 1 1.348811954541 118.52808337 193.96030131 H 6 4 3 1.003834767527 123.07598706 9.70044066 H 6 4 3 1.005987278699 118.36451712 180.76694931 C 1 2 3 1.385385516874 122.27740186 180.10380837 C 9 1 2 1.369384847256 121.74457321 180.10401238 C 3 1 2 1.364970786414 118.54620445 179.28379641 N 11 3 1 1.349088248903 122.60862787 1.12686373 C 12 11 3 1.445958091216 121.27191037 181.89419001 H 11 3 1 1.081823621729 122.83931440 182.98243140 H 9 1 2 1.083867086247 120.36047640 359.95941354 H 10 9 1 1.078456261284 124.53070723 180.43183955 C 13 12 11 1.504469211042 113.47146317 240.10268985 H 13 12 11 1.094524036698 109.12758407 117.74203107 H 13 12 11 1.091333781241 107.34873779 1.95505840 C 17 13 12 1.387991823251 120.13822532 226.42224728 C 20 17 13 1.386211200843 120.63074796 181.54111207 C 21 20 17 1.384612382245 120.08661508 359.43982496 C 22 21 20 1.387087809726 119.63285890 0.23646523 C 23 22 21 1.383829737155 120.14838287 0.06547685 H 24 23 22 1.084627328619 119.67382470 180.13920143 H 20 17 13 1.084662792051 119.53555757 1.74315203 H 21 20 17 1.084185388053 119.77893863 180.31129435 H 22 21 20 1.083680852202 120.20928543 180.23487925 H 23 22 21 1.083739309589 120.09685272 180.17364691 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039617628727 0.00000000 0.00000000 C 1 2 0 2.712690992047 119.75363398 0.00000000 C 3 1 2 2.776323152522 119.35310531 1.57975943 O 4 3 1 2.333519288404 120.58865142 13.70211068 N 4 3 1 2.548885200241 118.52808337 193.96030131 H 6 4 3 1.896972794335 123.07598706 9.70044066 H 6 4 3 1.901040450950 118.36451712 180.76694931 C 1 2 3 2.617999216792 122.27740186 180.10380837 C 9 1 2 2.587762333256 121.74457321 180.10401238 C 3 1 2 2.579420967125 118.54620445 179.28379641 N 11 3 1 2.549407320919 122.60862787 1.12686373 C 12 11 3 2.732464793527 121.27191037 181.89419001 H 11 3 1 2.044350370274 122.83931440 182.98243140 H 9 1 2 2.048211958578 120.36047640 359.95941354 H 10 9 1 2.037986981239 124.53070723 180.43183955 C 13 12 11 2.843034785787 113.47146317 240.10268985 H 13 12 11 2.068350676353 109.12758407 117.74203107 H 13 12 11 2.062321967242 107.34873779 1.95505840 C 17 13 12 2.622924422067 120.13822532 226.42224728 C 20 17 13 2.619559533367 120.63074796 181.54111207 C 21 20 17 2.616538204080 120.08661508 359.43982496 C 22 21 20 2.621216084082 119.63285890 0.23646523 C 23 22 21 2.615059219200 120.14838287 0.06547685 H 24 23 22 2.049648608456 119.67382470 180.13920143 H 20 17 13 2.049715624631 119.53555757 1.74315203 H 21 20 17 2.048813461819 119.77893863 180.31129435 H 22 21 20 2.047860027237 120.20928543 180.23487925 H 23 22 21 2.047970495688 120.09685272 180.17364691 ************************************************************ * 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 ... 7.792e-06 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.108 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33443 ( 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 ... 33443 Total number of batches ... 536 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.46 (52.83%) Average number of basis functions per batch ... 304.46 (53.04%) Average number of large shells per batch ... 85.75 (71.19%) Average number of large basis fcns per batch ... 221.31 (72.69%) Maximum spatial batch extension ... 16.85, 14.46, 21.16 au Average spatial batch extension ... 0.41, 0.35, 0.47 au Time for grid setup = 0.177 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 317.30 (55.28%) Average number of large shells per batch ... 91.15 (72.57%) Average number of large basis fcns per batch ... 236.26 (74.46%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.58, 0.45, 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 ... 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) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15425 ( 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 ... 15425 Total number of batches ... 254 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.58 (54.80%) Average number of large shells per batch ... 89.73 (72.20%) Average number of large basis fcns per batch ... 231.79 (73.68%) Maximum spatial batch extension ... 14.47, 14.49, 19.54 au Average spatial batch extension ... 0.53, 0.43, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29134 ( 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 ... 29134 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.50 (52.85%) Average number of basis functions per batch ... 305.10 (53.15%) Average number of large shells per batch ... 86.20 (71.54%) Average number of large basis fcns per batch ... 222.37 (72.88%) Maximum spatial batch extension ... 16.14, 14.90, 17.72 au Average spatial batch extension ... 0.44, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.605 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 927 GEPOL Volume ... 1748.8431 GEPOL Surface-area ... 908.4558 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.7306410392 0.000000000000 0.00009546 0.00000160 0.0003929 0.000712653 1 -686.7306474815 -0.000006442356 0.00018195 0.00000289 0.0003535 0.000643515 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -686.73065791 -0.0000104263 0.000283 0.000283 0.000230 0.000005 *** Restarting incremental Fock matrix formation *** 3 -686.73066991 -0.0000120033 0.000170 0.000359 0.000491 0.000007 4 -686.73067657 -0.0000066624 0.000051 0.000235 0.000867 0.000004 5 -686.73067620 0.0000003739 0.000123 0.000158 0.000611 0.000003 6 -686.73067670 -0.0000005025 0.000005 0.000024 0.000012 0.000000 7 -686.73067671 -0.0000000034 0.000010 0.000019 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127539 ( 0.2 sec) 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 0.8 sec Total number of grid points ... 127539 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.47 (49.33%) Average number of basis functions per batch ... 282.59 (49.23%) Average number of large shells per batch ... 78.54 (69.83%) Average number of large basis fcns per batch ... 200.45 (70.93%) Maximum spatial batch extension ... 14.80, 14.70, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.000538890 Integrated number of electrons ... 113.000210057 Previous integrated no of electrons ... 112.992915365 Old exchange energy = -10.865295291 Eh New exchange energy = -10.865223877 Eh Exchange energy change after final integration = 0.000071414 Eh Total energy after final integration = -686.731144168 Eh Final COS-X integration done in = 13.395 sec Total Energy : -686.73114417 Eh -18686.90446 eV Last Energy change ... 1.3392e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758938 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008938 Total SCF time: 0 days 0 hours 1 min 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731144167853 ------------------------- -------------------- ************************************************************ * 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 ... 29 Basis set dimensions ... 574 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000088998 0.000000124 -0.000002022 2 H : -0.000079074 0.000054264 -0.000024092 3 C : 0.000013094 0.000253254 0.000037300 4 C : -0.000134865 -0.000232000 0.000256194 5 O : -0.000055871 0.000378032 -0.000069195 6 N : -0.000117283 0.000294961 -0.000053068 7 H : -0.000181941 0.000064052 0.000127997 8 H : -0.000090762 0.000145488 0.000113011 9 C : -0.000067876 0.000091709 -0.000072215 10 C : 0.000000669 -0.000057967 0.000063690 11 C : -0.000007635 -0.000120025 -0.000036671 12 N : 0.000030993 0.000268423 0.000074518 13 C : 0.000055603 -0.000141678 0.000051333 14 H : -0.000017939 0.000156940 0.000085601 15 H : -0.000051576 -0.000018427 -0.000045377 16 H : 0.000008631 0.000005287 -0.000024477 17 C : 0.000052618 0.000084012 0.000038247 18 H : 0.000043888 0.000012089 0.000086285 19 H : 0.000030501 0.000107761 0.000094987 20 C : 0.000013016 -0.000027168 0.000019926 21 C : 0.000060181 -0.000018179 0.000024004 22 C : -0.000004714 -0.000033155 0.000009580 23 C : -0.000019986 0.000032690 0.000012972 24 C : -0.000012132 0.000012494 0.000007661 25 H : -0.000042147 0.000053756 0.000037795 26 H : 0.000096638 -0.000020838 0.000067891 27 H : 0.000069950 -0.000055343 0.000030752 28 H : 0.000013596 -0.000021307 -0.000004847 29 H : -0.000048023 0.000029692 -0.000009221 Difference to translation invariance: : -0.0005314419 0.0012989420 0.0008985590 Norm of the cartesian gradient ... 0.0009164054 RMS gradient ... 0.0000982490 MAX gradient ... 0.0003780323 ------- TIMINGS ------- Total SCF gradient time ... 25.435 sec One electron gradient .... 0.306 sec ( 1.2%) Prescreening matrices .... 0.245 sec ( 1.0%) RI-J Coulomb gradient .... 2.139 sec ( 8.4%) COSX gradient .... 13.894 sec ( 54.6%) XC gradient .... 5.925 sec ( 23.3%) CPCM gradient .... 2.039 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.030 sec ( 0.1%) Potential .... 2.009 sec ( 7.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 29 Number of internal coordinates .... 146 Current Energy .... -686.731144168 Eh Current gradient norm .... 0.000916405 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 .... 0.999989396 Lowest eigenvalues of augmented Hessian: -0.000001059 0.004873016 0.014224229 0.014334797 0.020197672 Length of the computed step .... 0.004605181 The final length of the internal step .... 0.004605181 Converting the step to cartesian space: Initial RMS(Int)= 0.0003811275 Transforming coordinates: Iter 0: RMS(Cart)= 0.0018377522 RMS(Int)= 0.0003809267 Iter 1: RMS(Cart)= 0.0000010168 RMS(Int)= 0.0000004243 Iter 2: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000006 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000386316 0.0000050000 NO RMS gradient 0.0000517391 0.0001000000 YES MAX gradient 0.0002598138 0.0003000000 YES RMS step 0.0003811275 0.0020000000 YES MAX step 0.0016172061 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.02 Max(Dihed) 0.09 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0793 0.000005 0.0000 1.0793 2. B(C 2,C 0) 1.4355 -0.000019 0.0000 1.4355 3. B(C 3,C 2) 1.4692 0.000098 -0.0001 1.4691 4. B(O 4,C 3) 1.2348 -0.000260 0.0002 1.2351 5. B(N 5,C 3) 1.3488 0.000096 -0.0001 1.3487 6. B(H 6,N 5) 1.0038 -0.000132 0.0001 1.0039 7. B(H 7,N 5) 1.0060 -0.000015 0.0000 1.0060 8. B(C 8,C 0) 1.3854 -0.000037 0.0000 1.3854 9. B(C 9,C 8) 1.3694 -0.000040 0.0000 1.3694 10. B(C 10,C 2) 1.3650 0.000001 0.0001 1.3650 11. B(N 11,C 10) 1.3491 0.000128 -0.0001 1.3490 12. B(N 11,C 9) 1.3965 0.000006 -0.0000 1.3964 13. B(C 12,N 11) 1.4460 -0.000090 0.0001 1.4461 14. B(H 13,C 10) 1.0818 0.000034 -0.0000 1.0818 15. B(H 14,C 8) 1.0839 -0.000001 0.0000 1.0839 16. B(H 15,C 9) 1.0785 -0.000005 0.0000 1.0785 17. B(C 16,C 12) 1.5045 -0.000004 -0.0000 1.5045 18. B(H 17,C 12) 1.0945 0.000012 -0.0000 1.0945 19. B(H 18,C 12) 1.0913 0.000015 -0.0000 1.0913 20. B(C 19,C 16) 1.3880 -0.000026 0.0000 1.3880 21. B(C 20,C 19) 1.3862 -0.000022 0.0000 1.3862 22. B(C 21,C 20) 1.3846 -0.000011 0.0000 1.3846 23. B(C 22,C 21) 1.3871 0.000000 0.0000 1.3871 24. B(C 23,C 22) 1.3838 -0.000005 0.0000 1.3839 25. B(C 23,C 16) 1.3901 -0.000010 0.0000 1.3901 26. B(H 24,C 23) 1.0846 -0.000006 0.0000 1.0846 27. B(H 25,C 19) 1.0847 0.000007 -0.0000 1.0847 28. B(H 26,C 20) 1.0842 -0.000000 0.0000 1.0842 29. B(H 27,C 21) 1.0837 -0.000000 0.0000 1.0837 30. B(H 28,C 22) 1.0837 -0.000003 0.0000 1.0838 31. A(H 1,C 0,C 2) 119.75 0.000004 -0.00 119.75 32. A(C 2,C 0,C 8) 117.97 -0.000001 0.00 117.97 33. A(H 1,C 0,C 8) 122.28 -0.000003 -0.00 122.27 34. A(C 0,C 2,C 10) 118.55 -0.000004 -0.00 118.54 35. A(C 0,C 2,C 3) 119.35 -0.000209 0.02 119.37 36. A(C 3,C 2,C 10) 122.06 0.000212 -0.02 122.04 37. A(C 2,C 3,O 4) 120.59 -0.000000 -0.01 120.58 38. A(O 4,C 3,N 5) 120.88 -0.000181 0.02 120.90 39. A(C 2,C 3,N 5) 118.53 0.000181 -0.01 118.52 40. A(C 3,N 5,H 7) 118.36 -0.000081 0.02 118.38 41. A(C 3,N 5,H 6) 123.08 0.000077 -0.01 123.07 42. A(H 6,N 5,H 7) 117.98 0.000007 -0.00 117.98 43. A(C 0,C 8,H 14) 120.36 -0.000041 0.01 120.37 44. A(C 9,C 8,H 14) 117.89 -0.000006 0.00 117.89 45. A(C 0,C 8,C 9) 121.74 0.000047 -0.01 121.74 46. A(C 8,C 9,N 11) 119.25 -0.000000 0.00 119.25 47. A(N 11,C 9,H 15) 116.22 -0.000028 0.01 116.23 48. A(C 8,C 9,H 15) 124.53 0.000029 -0.01 124.52 49. A(C 2,C 10,N 11) 122.61 0.000002 -0.00 122.61 50. A(N 11,C 10,H 13) 114.53 -0.000049 0.01 114.54 51. A(C 2,C 10,H 13) 122.84 0.000046 -0.01 122.83 52. A(C 10,N 11,C 12) 121.27 0.000107 -0.01 121.26 53. A(C 9,N 11,C 12) 118.80 -0.000065 0.01 118.80 54. A(C 9,N 11,C 10) 119.88 -0.000043 0.01 119.88 55. A(H 17,C 12,H 18) 107.13 -0.000000 0.01 107.14 56. A(C 16,C 12,H 18) 110.08 -0.000012 0.01 110.09 57. A(N 11,C 12,H 18) 107.35 0.000007 -0.01 107.34 58. A(C 16,C 12,H 17) 109.47 -0.000044 0.00 109.48 59. A(N 11,C 12,H 17) 109.13 -0.000025 0.00 109.13 60. A(N 11,C 12,C 16) 113.47 0.000073 -0.02 113.46 61. A(C 12,C 16,C 19) 120.14 -0.000060 -0.00 120.14 62. A(C 19,C 16,C 23) 118.92 0.000022 -0.00 118.92 63. A(C 12,C 16,C 23) 120.93 0.000038 0.00 120.93 64. A(C 20,C 19,H 25) 119.83 -0.000020 0.00 119.84 65. A(C 16,C 19,H 25) 119.54 0.000015 -0.01 119.53 66. A(C 16,C 19,C 20) 120.63 0.000005 0.00 120.63 67. A(C 21,C 20,H 26) 120.13 0.000018 -0.00 120.12 68. A(C 19,C 20,H 26) 119.78 -0.000004 0.00 119.78 69. A(C 19,C 20,C 21) 120.09 -0.000014 0.00 120.09 70. A(C 22,C 21,H 27) 120.16 0.000004 0.00 120.16 71. A(C 20,C 21,H 27) 120.21 -0.000014 0.00 120.21 72. A(C 20,C 21,C 22) 119.63 0.000010 -0.00 119.63 73. A(C 23,C 22,H 28) 119.75 -0.000002 -0.00 119.75 74. A(C 21,C 22,H 28) 120.10 0.000000 -0.00 120.10 75. A(C 21,C 22,C 23) 120.15 0.000001 0.00 120.15 76. A(C 22,C 23,H 24) 119.67 0.000023 -0.01 119.67 77. A(C 16,C 23,H 24) 119.75 0.000001 0.00 119.76 78. A(C 16,C 23,C 22) 120.57 -0.000024 0.00 120.58 79. D(C 10,C 2,C 0,C 8) -0.82 0.000033 -0.02 -0.83 80. D(C 3,C 2,C 0,C 8) -178.52 0.000054 -0.04 -178.56 81. D(C 3,C 2,C 0,H 1) 1.58 0.000033 -0.04 1.54 82. D(C 10,C 2,C 0,H 1) 179.28 0.000011 -0.02 179.26 83. D(N 5,C 3,C 2,C 10) 16.34 -0.000033 -0.01 16.34 84. D(O 4,C 3,C 2,C 10) -163.92 -0.000026 0.00 -163.92 85. D(N 5,C 3,C 2,C 0) -166.04 -0.000061 0.02 -166.02 86. D(O 4,C 3,C 2,C 0) 13.70 -0.000053 0.02 13.73 87. D(H 7,N 5,C 3,O 4) 1.03 -0.000011 0.08 1.10 88. D(H 6,N 5,C 3,O 4) -170.04 -0.000035 -0.09 -170.13 89. D(H 7,N 5,C 3,C 2) -179.23 -0.000003 0.09 -179.15 90. D(H 6,N 5,C 3,C 2) 9.70 -0.000027 -0.08 9.62 91. D(C 9,C 8,C 0,C 2) 0.21 0.000003 -0.00 0.20 92. D(C 9,C 8,C 0,H 1) -179.90 0.000025 0.00 -179.90 93. D(H 14,C 8,C 0,H 1) -0.04 0.000006 0.01 -0.03 94. D(H 14,C 8,C 0,C 2) -179.94 -0.000016 0.01 -179.93 95. D(H 15,C 9,C 8,H 14) 0.57 0.000009 -0.01 0.56 96. D(N 11,C 9,C 8,H 14) -179.72 -0.000006 0.01 -179.71 97. D(N 11,C 9,C 8,C 0) 0.14 -0.000025 0.02 0.16 98. D(H 15,C 9,C 8,C 0) -179.57 -0.000009 -0.00 -179.57 99. D(H 13,C 10,C 2,C 3) 0.62 -0.000027 0.02 0.64 100. D(H 13,C 10,C 2,C 0) -177.02 0.000006 -0.00 -177.02 101. D(N 11,C 10,C 2,C 3) 178.77 -0.000081 0.04 178.81 102. D(N 11,C 10,C 2,C 0) 1.13 -0.000049 0.02 1.15 103. D(C 9,N 11,C 10,H 13) 177.50 -0.000022 0.02 177.52 104. D(C 9,N 11,C 10,C 2) -0.79 0.000027 -0.01 -0.80 105. D(C 12,N 11,C 9,H 15) -2.76 -0.000017 0.03 -2.72 106. D(C 12,N 11,C 9,C 8) 177.51 -0.000003 0.01 177.53 107. D(C 10,N 11,C 9,H 15) 179.86 -0.000004 0.01 179.87 108. D(C 12,N 11,C 10,C 2) -178.11 0.000046 -0.04 -178.14 109. D(C 10,N 11,C 9,C 8) 0.13 0.000011 -0.01 0.12 110. D(C 12,N 11,C 10,H 13) 0.18 -0.000003 -0.01 0.17 111. D(H 18,C 12,N 11,C 10) 1.96 -0.000029 0.06 2.01 112. D(H 18,C 12,N 11,C 9) -175.39 -0.000011 0.03 -175.36 113. D(H 17,C 12,N 11,C 10) 117.74 -0.000038 0.06 117.80 114. D(H 17,C 12,N 11,C 9) -59.60 -0.000020 0.03 -59.57 115. D(C 16,C 12,N 11,C 10) -119.90 -0.000064 0.06 -119.84 116. D(C 16,C 12,N 11,C 9) 62.76 -0.000046 0.03 62.78 117. D(C 23,C 16,C 12,H 18) -72.91 -0.000051 0.05 -72.85 118. D(C 23,C 16,C 12,H 17) 169.58 -0.000017 0.04 169.62 119. D(C 23,C 16,C 12,N 11) 47.41 -0.000002 0.04 47.46 120. D(C 19,C 16,C 12,H 18) 106.10 -0.000037 0.04 106.15 121. D(C 19,C 16,C 12,H 17) -11.41 -0.000003 0.03 -11.38 122. D(C 19,C 16,C 12,N 11) -133.58 0.000012 0.03 -133.54 123. D(H 25,C 19,C 16,C 23) -179.23 0.000006 -0.01 -179.24 124. D(H 25,C 19,C 16,C 12) 1.74 -0.000008 -0.00 1.74 125. D(C 20,C 19,C 16,C 23) 0.57 -0.000001 -0.01 0.57 126. D(C 20,C 19,C 16,C 12) -178.46 -0.000015 0.00 -178.45 127. D(H 26,C 20,C 19,H 25) 0.11 -0.000003 0.00 0.11 128. D(H 26,C 20,C 19,C 16) -179.69 0.000003 -0.00 -179.69 129. D(C 21,C 20,C 19,H 25) 179.24 -0.000008 0.01 179.24 130. D(C 21,C 20,C 19,C 16) -0.56 -0.000002 0.00 -0.56 131. D(H 27,C 21,C 20,H 26) -0.64 -0.000001 0.00 -0.64 132. D(H 27,C 21,C 20,C 19) -179.77 0.000004 -0.00 -179.77 133. D(C 22,C 21,C 20,H 26) 179.36 -0.000002 0.00 179.37 134. D(C 22,C 21,C 20,C 19) 0.24 0.000004 -0.00 0.24 135. D(H 28,C 22,C 21,H 27) 0.18 0.000003 -0.01 0.17 136. D(H 28,C 22,C 21,C 20) -179.83 0.000004 -0.01 -179.84 137. D(C 23,C 22,C 21,H 27) -179.93 -0.000003 0.00 -179.93 138. D(C 23,C 22,C 21,C 20) 0.07 -0.000003 0.00 0.07 139. D(H 24,C 23,C 16,C 12) -1.43 0.000004 0.01 -1.42 140. D(C 22,C 23,C 16,C 19) -0.27 0.000002 0.01 -0.26 141. D(C 22,C 23,C 16,C 12) 178.76 0.000015 -0.00 178.75 142. D(H 24,C 23,C 22,H 28) 0.03 0.000005 -0.01 0.02 143. D(H 24,C 23,C 22,C 21) -179.86 0.000011 -0.02 -179.88 144. D(C 16,C 23,C 22,H 28) 179.84 -0.000006 0.01 179.85 145. D(C 16,C 23,C 22,C 21) -0.05 0.000000 -0.00 -0.05 146. D(H 24,C 23,C 16,C 19) 179.55 -0.000009 0.02 179.57 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 51 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.065962 0.258266 0.443866 H -0.175633 -0.792987 0.406040 C -0.720710 1.197378 -0.304449 C -1.867425 0.715445 -1.086137 O -2.312415 -0.423431 -0.912040 N -2.417452 1.541937 -1.998984 H -2.000202 2.413763 -2.270485 H -3.210780 1.214610 -2.523949 C 1.122045 0.748059 1.194977 C 1.417501 2.084576 1.236687 C -0.402831 2.522619 -0.226680 N 0.633176 2.979836 0.506346 C 0.919830 4.394135 0.599917 H -0.976710 3.293547 -0.723261 H 1.742062 0.073348 1.773894 H 2.231267 2.513328 1.799759 C 2.286457 4.763142 0.090453 H 0.820999 4.711922 1.642576 H 0.152486 4.920009 0.029323 C 3.101443 5.608301 0.830815 C 4.349596 5.980463 0.356228 C 4.800644 5.500298 -0.861656 C 3.994899 4.650025 -1.604529 C 2.746771 4.285243 -1.131042 H 2.123977 3.618390 -1.717446 H 2.757233 5.977050 1.791035 H 4.976941 6.637290 0.948256 H 5.777599 5.786957 -1.232830 H 4.341482 4.267620 -2.557504 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.124651 0.488053 0.838785 1 H 1.0000 0 1.008 -0.331898 -1.498529 0.767304 2 C 6.0000 0 12.011 -1.361945 2.262716 -0.575326 3 C 6.0000 0 12.011 -3.528923 1.351995 -2.052501 4 O 8.0000 0 15.999 -4.369831 -0.800168 -1.723507 5 N 7.0000 0 14.007 -4.568322 2.913839 -3.777533 6 H 1.0000 0 1.008 -3.779833 4.561352 -4.290594 7 H 1.0000 0 1.008 -6.067494 2.295281 -4.769573 8 C 6.0000 0 12.011 2.120357 1.413626 2.258180 9 C 6.0000 0 12.011 2.678688 3.939278 2.336999 10 C 6.0000 0 12.011 -0.761240 4.767058 -0.428364 11 N 7.0000 0 14.007 1.196530 5.631074 0.956855 12 C 6.0000 0 12.011 1.738226 8.303712 1.133679 13 H 1.0000 0 1.008 -1.845714 6.223902 -1.366765 14 H 1.0000 0 1.008 3.292020 0.138609 3.352173 15 H 1.0000 0 1.008 4.216483 4.749502 3.401051 16 C 6.0000 0 12.011 4.320778 9.001034 0.170931 17 H 1.0000 0 1.008 1.551463 8.904241 3.104019 18 H 1.0000 0 1.008 0.288157 9.297469 0.055412 19 C 6.0000 0 12.011 5.860877 10.598153 1.570013 20 C 6.0000 0 12.011 8.219546 11.301436 0.673173 21 C 6.0000 0 12.011 9.071903 10.394057 -1.628293 22 C 6.0000 0 12.011 7.549264 8.787274 -3.032121 23 C 6.0000 0 12.011 5.190644 8.097935 -2.137360 24 H 1.0000 0 1.008 4.013734 6.837767 -3.245502 25 H 1.0000 0 1.008 5.210414 11.294988 3.384566 26 H 1.0000 0 1.008 9.405055 12.542661 1.791944 27 H 1.0000 0 1.008 10.918079 10.935764 -2.329710 28 H 1.0000 0 1.008 8.204212 8.064634 -4.832983 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.079321008424 0.00000000 0.00000000 C 1 2 0 1.435534208464 119.75183635 0.00000000 C 3 1 2 1.469098461656 119.37387764 1.53829078 O 4 3 1 1.235055763636 120.57927478 13.72638581 N 4 3 1 1.348669497000 118.51855217 193.97670185 H 6 4 3 1.003938039762 123.07403946 9.61590964 H 6 4 3 1.006031529589 118.38573009 180.85340526 C 1 2 3 1.385415149705 122.27421027 180.09994291 C 9 1 2 1.369420717648 121.73681925 180.10468489 C 3 1 2 1.365048988327 118.54186366 179.26273137 N 11 3 1 1.348957527484 122.60613217 1.14981900 C 12 11 3 1.446086939066 121.25792830 181.85881856 H 11 3 1 1.081785383578 122.83179107 182.97842456 H 9 1 2 1.083881686209 120.36809631 359.96862835 H 10 9 1 1.078467904564 124.52071643 180.42973505 C 13 12 11 1.504456912100 113.45564657 240.15818938 H 13 12 11 1.094483469343 109.13003433 117.80136810 H 13 12 11 1.091300599910 107.34178378 2.01068580 C 17 13 12 1.388031463344 120.13780697 226.45533155 C 20 17 13 1.386226816648 120.63239008 181.54518045 C 21 20 17 1.384645308048 120.08807133 359.44286713 C 22 21 20 1.387101822749 119.63048922 0.23579950 C 23 22 21 1.383863964087 120.14889529 0.06605420 H 24 23 22 1.084635119916 119.66709655 180.11909538 H 20 17 13 1.084656274571 119.52949246 1.74311429 H 21 20 17 1.084196149427 119.78139799 180.30993329 H 22 21 20 1.083689839000 120.21157096 180.23154127 H 23 22 21 1.083750145628 120.09663211 180.16411670 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.039621116510 0.00000000 0.00000000 C 1 2 0 2.712766509873 119.75183635 0.00000000 C 3 1 2 2.776193756295 119.37387764 1.53829078 O 4 3 1 2.333917153393 120.57927478 13.72638581 N 4 3 1 2.548615994504 118.51855217 193.97670185 H 6 4 3 1.897167950577 123.07403946 9.61590964 H 6 4 3 1.901124073014 118.38573009 180.85340526 C 1 2 3 2.618055214729 122.27421027 180.09994291 C 9 1 2 2.587830118473 121.73681925 180.10468489 C 3 1 2 2.579568747324 118.54186366 179.26273137 N 11 3 1 2.549160293235 122.60613217 1.14981900 C 12 11 3 2.732708280676 121.25792830 181.85881856 H 11 3 1 2.044278110641 122.83179107 182.97842456 H 9 1 2 2.048239548509 120.36809631 359.96862835 H 10 9 1 2.038008983850 124.52071643 180.42973505 C 13 12 11 2.843011544154 113.45564657 240.15818938 H 13 12 11 2.068274015162 109.13003433 117.80136810 H 13 12 11 2.062259263613 107.34178378 2.01068580 C 17 13 12 2.622999330986 120.13780697 226.45533155 C 20 17 13 2.619589042962 120.63239008 181.54518045 C 21 20 17 2.616600424830 120.08807133 359.44286713 C 22 21 20 2.621242564859 119.63048922 0.23579950 C 23 22 21 2.615123898727 120.14889529 0.06605420 H 24 23 22 2.049663331875 119.66709655 180.11909538 H 20 17 13 2.049703308378 119.52949246 1.74311429 H 21 20 17 2.048833797869 119.78139799 180.30993329 H 22 21 20 2.047877009823 120.21157096 180.23154127 H 23 22 21 2.047990972835 120.09663211 180.16411670 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4O basis set group => 3 Atom 5N basis set group => 4 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11N basis set group => 4 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4O basis set group => 3 Atom 5N basis set group => 4 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11N basis set group => 4 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 398 # of primitive gaussian functions ... 840 # of contracted shells ... 228 # of contracted basis functions ... 574 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 488 # of primitive gaussian functions ... 1328 # of contracted shells ... 305 # of contracted aux-basis functions ... 927 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 ( 0.004 sec) 20116 of 26106 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.034 sec) Shell pair data done in ( 0.041 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.672 sec ( 0.011 min) One electron matrix time ... 0.179 sec ( 0.003 min) = 26.6% Schwartz matrix evaluation time ... 0.383 sec ( 0.006 min) = 57.0% Two index repulsion integral time ... 0.028 sec ( 0.000 min) = 4.2% Cholesky decomposition of V ... 0.019 sec ( 0.000 min) = 2.8% 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 .... 927 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... BNAHyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 113 Basis Dimension Dim .... 574 Nuclear Repulsion ENuc .... 1003.3800176679 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.792e-06 Time for diagonalization ... 0.059 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.111 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: BNAHyl.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 ( 0.2 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) ... 36970 ( 0.0 sec) # of grid points (after weights+screening) ... 33443 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 33443 Total number of batches ... 537 Average number of points per batch ... 62 Average number of grid points per atom ... 1153 Average number of shells per batch ... 120.70 (52.94%) Average number of basis functions per batch ... 305.10 (53.15%) Average number of large shells per batch ... 85.93 (71.19%) Average number of large basis fcns per batch ... 221.78 (72.69%) Maximum spatial batch extension ... 16.85, 14.42, 21.16 au Average spatial batch extension ... 0.42, 0.35, 0.47 au Time for grid setup = 0.188 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) ... 13412 ( 0.0 sec) # of grid points (after weights+screening) ... 12212 ( 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 ... 12212 Total number of batches ... 204 Average number of points per batch ... 59 Average number of grid points per atom ... 421 Average number of shells per batch ... 125.59 (55.08%) Average number of basis functions per batch ... 317.30 (55.28%) Average number of large shells per batch ... 91.15 (72.57%) Average number of large basis fcns per batch ... 236.19 (74.44%) Maximum spatial batch extension ... 16.08, 13.25, 22.49 au Average spatial batch extension ... 0.57, 0.44, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16988 ( 0.0 sec) # of grid points (after weights+screening) ... 15426 ( 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 ... 15426 Total number of batches ... 253 Average number of points per batch ... 60 Average number of grid points per atom ... 532 Average number of shells per batch ... 124.27 (54.51%) Average number of basis functions per batch ... 314.58 (54.80%) Average number of large shells per batch ... 89.73 (72.20%) Average number of large basis fcns per batch ... 231.79 (73.68%) Maximum spatial batch extension ... 14.47, 14.49, 19.53 au Average spatial batch extension ... 0.53, 0.44, 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) ... 32126 ( 0.0 sec) # of grid points (after weights+screening) ... 29134 ( 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 ... 29134 Total number of batches ... 472 Average number of points per batch ... 61 Average number of grid points per atom ... 1005 Average number of shells per batch ... 120.48 (52.84%) Average number of basis functions per batch ... 305.08 (53.15%) Average number of large shells per batch ... 86.23 (71.57%) Average number of large basis fcns per batch ... 222.57 (72.95%) Maximum spatial batch extension ... 16.14, 14.90, 18.08 au Average spatial batch extension ... 0.44, 0.37, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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 = 0.618 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 926 GEPOL Volume ... 1748.7241 GEPOL Surface-area ... 908.4491 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -686.73067585 -686.7306758455 0.000126 0.000126 0.000043 0.000001 *** Restarting incremental Fock matrix formation *** 1 -686.73067644 -0.0000005986 0.000113 0.000205 0.000390 0.000006 2 -686.73067912 -0.0000026790 0.000023 0.000110 0.000372 0.000002 3 -686.73067907 0.0000000507 0.000059 0.000078 0.000276 0.000001 4 -686.73067917 -0.0000000971 0.000003 0.000039 0.000012 0.000000 5 -686.73067914 0.0000000277 0.000003 0.000007 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 143514 ( 0.0 sec) # of grid points (after weights+screening) ... 127537 ( 0.2 sec) 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 0.7 sec Total number of grid points ... 127537 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4398 Average number of shells per batch ... 112.48 (49.33%) Average number of basis functions per batch ... 282.70 (49.25%) Average number of large shells per batch ... 78.57 (69.85%) Average number of large basis fcns per batch ... 200.53 (70.93%) Maximum spatial batch extension ... 14.79, 14.69, 16.05 au Average spatial batch extension ... 0.26, 0.25, 0.28 au Final grid set up in 1.0 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.000537135 Integrated number of electrons ... 113.000209769 Previous integrated no of electrons ... 112.992926148 Old exchange energy = -10.865264212 Eh New exchange energy = -10.865192547 Eh Exchange energy change after final integration = 0.000071664 Eh Total energy after final integration = -686.731144621 Eh Final COS-X integration done in = 13.446 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -686.73114462 Eh -18686.90447 eV Components: Nuclear Repulsion : 1003.38001767 Eh 27303.35836 eV Electronic Energy : -1690.11116229 Eh -45990.26283 eV One Electron Energy: -2923.23879388 Eh -79545.37159 eV Two Electron Energy: 1233.12763160 Eh 33555.10876 eV CPCM Dielectric : -0.03486807 Eh -0.94881 eV Virial components: Potential Energy : -1370.50876330 Eh -37293.43941 eV Kinetic Energy : 683.77761868 Eh 18606.53494 eV Virial Ratio : 2.00431942 DFT components: N(Alpha) : 57.000099627897 electrons N(Beta) : 56.000110140992 electrons N(Total) : 113.000209768889 electrons E(X) : -81.183953964155 Eh E(C) : -4.516536846699 Eh E(XC) : -85.700490810854 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03650323 Charge-correction : -0.00007432 Eh -0.00202 eV Free-energy (cav+disp) : 0.00484724 Eh 0.13190 eV Corrected G(solv) : -686.72637170 Eh -18686.77459 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.2861e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.6485e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5998e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3256e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (BNAHyl.gbw) **** **** DENSITY FILE WAS UPDATED (BNAHyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (BNAHyl.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 : 0.758936 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008936 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.906038 -514.4594 1 1.0000 -14.223158 -387.0318 2 1.0000 -14.168688 -385.5496 3 1.0000 -10.130956 -275.6773 4 1.0000 -10.087587 -274.4972 5 1.0000 -10.079251 -274.2704 6 1.0000 -10.060291 -273.7544 7 1.0000 -10.051820 -273.5239 8 1.0000 -10.044100 -273.3139 9 1.0000 -10.039256 -273.1820 10 1.0000 -10.039059 -273.1767 11 1.0000 -10.038760 -273.1685 12 1.0000 -10.038644 -273.1654 13 1.0000 -10.038510 -273.1618 14 1.0000 -10.037449 -273.1329 15 1.0000 -10.024989 -272.7938 16 1.0000 -1.002287 -27.2736 17 1.0000 -0.968097 -26.3432 18 1.0000 -0.873608 -23.7721 19 1.0000 -0.840155 -22.8618 20 1.0000 -0.800453 -21.7814 21 1.0000 -0.755866 -20.5682 22 1.0000 -0.746981 -20.3264 23 1.0000 -0.724895 -19.7254 24 1.0000 -0.680918 -18.5287 25 1.0000 -0.649149 -17.6642 26 1.0000 -0.611722 -16.6458 27 1.0000 -0.589622 -16.0444 28 1.0000 -0.581233 -15.8162 29 1.0000 -0.561398 -15.2764 30 1.0000 -0.532812 -14.4985 31 1.0000 -0.503797 -13.7090 32 1.0000 -0.495759 -13.4903 33 1.0000 -0.493063 -13.4169 34 1.0000 -0.466882 -12.7045 35 1.0000 -0.458316 -12.4714 36 1.0000 -0.441962 -12.0264 37 1.0000 -0.433508 -11.7963 38 1.0000 -0.424232 -11.5439 39 1.0000 -0.422727 -11.5030 40 1.0000 -0.405453 -11.0329 41 1.0000 -0.402271 -10.9464 42 1.0000 -0.401086 -10.9141 43 1.0000 -0.390330 -10.6214 44 1.0000 -0.371459 -10.1079 45 1.0000 -0.359137 -9.7726 46 1.0000 -0.354051 -9.6342 47 1.0000 -0.340974 -9.2784 48 1.0000 -0.330615 -8.9965 49 1.0000 -0.324240 -8.8230 50 1.0000 -0.287012 -7.8100 51 1.0000 -0.271574 -7.3899 52 1.0000 -0.260278 -7.0825 53 1.0000 -0.252815 -6.8795 54 1.0000 -0.246797 -6.7157 55 1.0000 -0.246265 -6.7012 56 1.0000 -0.114636 -3.1194 57 0.0000 -0.054847 -1.4925 58 0.0000 -0.032683 -0.8894 59 0.0000 -0.025767 -0.7011 60 0.0000 0.023845 0.6489 61 0.0000 0.030134 0.8200 62 0.0000 0.046852 1.2749 63 0.0000 0.055215 1.5025 64 0.0000 0.062564 1.7025 65 0.0000 0.068458 1.8628 66 0.0000 0.077227 2.1015 67 0.0000 0.086151 2.3443 68 0.0000 0.089282 2.4295 69 0.0000 0.096739 2.6324 70 0.0000 0.102260 2.7826 71 0.0000 0.106740 2.9046 72 0.0000 0.112270 3.0550 73 0.0000 0.116658 3.1744 74 0.0000 0.127417 3.4672 75 0.0000 0.132973 3.6184 76 0.0000 0.136548 3.7157 77 0.0000 0.146961 3.9990 78 0.0000 0.156627 4.2620 79 0.0000 0.163117 4.4387 80 0.0000 0.172936 4.7058 81 0.0000 0.186455 5.0737 82 0.0000 0.188789 5.1372 83 0.0000 0.191133 5.2010 84 0.0000 0.201411 5.4807 85 0.0000 0.202834 5.5194 86 0.0000 0.209791 5.7087 87 0.0000 0.213858 5.8194 88 0.0000 0.222117 6.0441 89 0.0000 0.225154 6.1268 90 0.0000 0.229834 6.2541 91 0.0000 0.233085 6.3426 92 0.0000 0.241666 6.5761 93 0.0000 0.247182 6.7262 94 0.0000 0.249663 6.7937 95 0.0000 0.258218 7.0265 96 0.0000 0.264636 7.2011 97 0.0000 0.267983 7.2922 98 0.0000 0.273465 7.4414 99 0.0000 0.278976 7.5913 100 0.0000 0.286447 7.7946 101 0.0000 0.294548 8.0151 102 0.0000 0.303848 8.2681 103 0.0000 0.307993 8.3809 104 0.0000 0.314017 8.5448 105 0.0000 0.329142 8.9564 106 0.0000 0.331589 9.0230 107 0.0000 0.337356 9.1799 108 0.0000 0.341843 9.3020 109 0.0000 0.346508 9.4290 110 0.0000 0.352683 9.5970 111 0.0000 0.357211 9.7202 112 0.0000 0.360447 9.8083 113 0.0000 0.370132 10.0718 114 0.0000 0.373753 10.1703 115 0.0000 0.378388 10.2965 116 0.0000 0.388128 10.5615 117 0.0000 0.391175 10.6444 118 0.0000 0.401881 10.9357 119 0.0000 0.402573 10.9546 120 0.0000 0.407067 11.0769 121 0.0000 0.409902 11.1540 122 0.0000 0.418040 11.3754 123 0.0000 0.419851 11.4247 124 0.0000 0.423147 11.5144 125 0.0000 0.431852 11.7513 126 0.0000 0.437359 11.9012 127 0.0000 0.447727 12.1833 128 0.0000 0.450643 12.2626 129 0.0000 0.453523 12.3410 130 0.0000 0.462486 12.5849 131 0.0000 0.468102 12.7377 132 0.0000 0.470611 12.8060 133 0.0000 0.475491 12.9388 134 0.0000 0.479590 13.0503 135 0.0000 0.485775 13.2186 136 0.0000 0.490446 13.3457 137 0.0000 0.499724 13.5982 138 0.0000 0.503379 13.6976 139 0.0000 0.512901 13.9568 140 0.0000 0.517075 14.0703 141 0.0000 0.519807 14.1447 142 0.0000 0.531967 14.4756 143 0.0000 0.545728 14.8500 144 0.0000 0.562602 15.3092 145 0.0000 0.573076 15.5942 146 0.0000 0.576347 15.6832 147 0.0000 0.588972 16.0267 148 0.0000 0.592421 16.1206 149 0.0000 0.607310 16.5257 150 0.0000 0.613429 16.6922 151 0.0000 0.625782 17.0284 152 0.0000 0.634013 17.2524 153 0.0000 0.636662 17.3245 154 0.0000 0.641496 17.4560 155 0.0000 0.652747 17.7621 156 0.0000 0.654470 17.8090 157 0.0000 0.663681 18.0597 158 0.0000 0.672956 18.3121 159 0.0000 0.677072 18.4241 160 0.0000 0.684519 18.6267 161 0.0000 0.690703 18.7950 162 0.0000 0.700239 19.0545 163 0.0000 0.705874 19.2078 164 0.0000 0.715252 19.4630 165 0.0000 0.723625 19.6908 166 0.0000 0.733298 19.9540 167 0.0000 0.742747 20.2112 168 0.0000 0.749278 20.3889 169 0.0000 0.757736 20.6190 170 0.0000 0.768901 20.9228 171 0.0000 0.780615 21.2416 172 0.0000 0.788816 21.4648 173 0.0000 0.794395 21.6166 174 0.0000 0.798519 21.7288 175 0.0000 0.809046 22.0153 176 0.0000 0.815168 22.1819 177 0.0000 0.818683 22.2775 178 0.0000 0.833617 22.6839 179 0.0000 0.835960 22.7476 180 0.0000 0.848439 23.0872 181 0.0000 0.862026 23.4569 182 0.0000 0.870547 23.6888 183 0.0000 0.880146 23.9500 184 0.0000 0.889346 24.2003 185 0.0000 0.892237 24.2790 186 0.0000 0.913893 24.8683 187 0.0000 0.918311 24.9885 188 0.0000 0.939362 25.5613 189 0.0000 0.952497 25.9188 190 0.0000 0.969194 26.3731 191 0.0000 0.983771 26.7698 192 0.0000 0.987950 26.8835 193 0.0000 0.995573 27.0909 194 0.0000 1.005419 27.3588 195 0.0000 1.025918 27.9167 196 0.0000 1.036925 28.2162 197 0.0000 1.043114 28.3846 198 0.0000 1.051958 28.6252 199 0.0000 1.079213 29.3669 200 0.0000 1.085202 29.5298 201 0.0000 1.093086 29.7444 202 0.0000 1.098504 29.8918 203 0.0000 1.105455 30.0810 204 0.0000 1.111204 30.2374 205 0.0000 1.129901 30.7462 206 0.0000 1.156321 31.4651 207 0.0000 1.171325 31.8734 208 0.0000 1.172789 31.9132 209 0.0000 1.192744 32.4562 210 0.0000 1.195548 32.5325 211 0.0000 1.205786 32.8111 212 0.0000 1.212724 32.9999 213 0.0000 1.218036 33.1444 214 0.0000 1.226667 33.3793 215 0.0000 1.235150 33.6101 216 0.0000 1.248003 33.9599 217 0.0000 1.257166 34.2092 218 0.0000 1.261943 34.3392 219 0.0000 1.270774 34.5795 220 0.0000 1.282833 34.9077 221 0.0000 1.285779 34.9878 222 0.0000 1.306304 35.5463 223 0.0000 1.319809 35.9138 224 0.0000 1.331814 36.2405 225 0.0000 1.334324 36.3088 226 0.0000 1.346086 36.6289 227 0.0000 1.360810 37.0295 228 0.0000 1.376353 37.4525 229 0.0000 1.382417 37.6175 230 0.0000 1.389778 37.8178 231 0.0000 1.394998 37.9598 232 0.0000 1.402464 38.1630 233 0.0000 1.418286 38.5935 234 0.0000 1.422942 38.7202 235 0.0000 1.429324 38.8939 236 0.0000 1.449132 39.4329 237 0.0000 1.459375 39.7116 238 0.0000 1.467544 39.9339 239 0.0000 1.471452 40.0402 240 0.0000 1.477208 40.1969 241 0.0000 1.481945 40.3258 242 0.0000 1.506015 40.9808 243 0.0000 1.516218 41.2584 244 0.0000 1.533160 41.7194 245 0.0000 1.536724 41.8164 246 0.0000 1.558153 42.3995 247 0.0000 1.559841 42.4454 248 0.0000 1.575179 42.8628 249 0.0000 1.583474 43.0885 250 0.0000 1.592431 43.3323 251 0.0000 1.603499 43.6334 252 0.0000 1.611697 43.8565 253 0.0000 1.618477 44.0410 254 0.0000 1.635414 44.5019 255 0.0000 1.636515 44.5318 256 0.0000 1.641814 44.6760 257 0.0000 1.653311 44.9889 258 0.0000 1.658470 45.1293 259 0.0000 1.669835 45.4385 260 0.0000 1.674472 45.5647 261 0.0000 1.680964 45.7413 262 0.0000 1.681764 45.7631 263 0.0000 1.686778 45.8996 264 0.0000 1.694476 46.1090 265 0.0000 1.701872 46.3103 266 0.0000 1.709034 46.5052 267 0.0000 1.723593 46.9013 268 0.0000 1.742407 47.4133 269 0.0000 1.760070 47.8939 270 0.0000 1.774323 48.2818 271 0.0000 1.782461 48.5032 272 0.0000 1.804897 49.1138 273 0.0000 1.813358 49.3440 274 0.0000 1.820631 49.5419 275 0.0000 1.829562 49.7849 276 0.0000 1.850085 50.3434 277 0.0000 1.865135 50.7529 278 0.0000 1.876245 51.0552 279 0.0000 1.885444 51.3055 280 0.0000 1.890593 51.4456 281 0.0000 1.922391 52.3109 282 0.0000 1.934111 52.6298 283 0.0000 1.947592 52.9967 284 0.0000 1.952484 53.1298 285 0.0000 1.963280 53.4236 286 0.0000 1.971154 53.6378 287 0.0000 1.990059 54.1523 288 0.0000 1.997129 54.3446 289 0.0000 2.013555 54.7916 290 0.0000 2.022835 55.0441 291 0.0000 2.035587 55.3911 292 0.0000 2.050729 55.8032 293 0.0000 2.063922 56.1622 294 0.0000 2.084259 56.7156 295 0.0000 2.093416 56.9648 296 0.0000 2.103922 57.2506 297 0.0000 2.118199 57.6391 298 0.0000 2.134379 58.0794 299 0.0000 2.148179 58.4549 300 0.0000 2.153715 58.6056 301 0.0000 2.165547 58.9275 302 0.0000 2.172010 59.1034 303 0.0000 2.188253 59.5454 304 0.0000 2.195480 59.7421 305 0.0000 2.201930 59.9176 306 0.0000 2.209933 60.1353 307 0.0000 2.230505 60.6951 308 0.0000 2.250805 61.2475 309 0.0000 2.259291 61.4784 310 0.0000 2.270722 61.7895 311 0.0000 2.285508 62.1918 312 0.0000 2.306663 62.7675 313 0.0000 2.314264 62.9743 314 0.0000 2.330989 63.4294 315 0.0000 2.352545 64.0160 316 0.0000 2.381529 64.8047 317 0.0000 2.393438 65.1288 318 0.0000 2.399321 65.2888 319 0.0000 2.427638 66.0594 320 0.0000 2.448957 66.6395 321 0.0000 2.453303 66.7578 322 0.0000 2.462573 67.0100 323 0.0000 2.472764 67.2873 324 0.0000 2.485903 67.6449 325 0.0000 2.490272 67.7637 326 0.0000 2.508830 68.2687 327 0.0000 2.510860 68.3240 328 0.0000 2.536621 69.0250 329 0.0000 2.555223 69.5312 330 0.0000 2.566858 69.8478 331 0.0000 2.569896 69.9304 332 0.0000 2.576071 70.0984 333 0.0000 2.583618 70.3038 334 0.0000 2.591984 70.5315 335 0.0000 2.600472 70.7624 336 0.0000 2.614425 71.1421 337 0.0000 2.622637 71.3656 338 0.0000 2.625036 71.4309 339 0.0000 2.644596 71.9631 340 0.0000 2.648571 72.0713 341 0.0000 2.654918 72.2440 342 0.0000 2.661957 72.4355 343 0.0000 2.662290 72.4446 344 0.0000 2.668279 72.6076 345 0.0000 2.670702 72.6735 346 0.0000 2.685835 73.0853 347 0.0000 2.695891 73.3589 348 0.0000 2.700982 73.4975 349 0.0000 2.720091 74.0174 350 0.0000 2.723377 74.1068 351 0.0000 2.742833 74.6363 352 0.0000 2.748257 74.7839 353 0.0000 2.754318 74.9488 354 0.0000 2.759292 75.0842 355 0.0000 2.766214 75.2725 356 0.0000 2.772208 75.4356 357 0.0000 2.792948 76.0000 358 0.0000 2.801529 76.2335 359 0.0000 2.803633 76.2907 360 0.0000 2.811383 76.5016 361 0.0000 2.813824 76.5681 362 0.0000 2.819565 76.7243 363 0.0000 2.827839 76.9494 364 0.0000 2.838386 77.2364 365 0.0000 2.849983 77.5520 366 0.0000 2.851715 77.5991 367 0.0000 2.863162 77.9106 368 0.0000 2.870016 78.0971 369 0.0000 2.889195 78.6190 370 0.0000 2.905215 79.0549 371 0.0000 2.909839 79.1807 372 0.0000 2.927590 79.6638 373 0.0000 2.936355 79.9023 374 0.0000 2.948324 80.2280 375 0.0000 2.966241 80.7155 376 0.0000 2.975904 80.9785 377 0.0000 2.980934 81.1153 378 0.0000 2.992863 81.4399 379 0.0000 3.004081 81.7452 380 0.0000 3.006051 81.7988 381 0.0000 3.013224 81.9940 382 0.0000 3.022222 82.2388 383 0.0000 3.042569 82.7925 384 0.0000 3.046601 82.9022 385 0.0000 3.063440 83.3604 386 0.0000 3.075048 83.6763 387 0.0000 3.089744 84.0762 388 0.0000 3.092668 84.1558 389 0.0000 3.097289 84.2815 390 0.0000 3.100776 84.3764 391 0.0000 3.105396 84.5021 392 0.0000 3.118562 84.8604 393 0.0000 3.122339 84.9632 394 0.0000 3.123823 85.0035 395 0.0000 3.140260 85.4508 396 0.0000 3.152507 85.7841 397 0.0000 3.165322 86.1328 398 0.0000 3.171663 86.3053 399 0.0000 3.179989 86.5319 400 0.0000 3.183957 86.6399 401 0.0000 3.191904 86.8561 402 0.0000 3.197368 87.0048 403 0.0000 3.204352 87.1948 404 0.0000 3.207186 87.2720 405 0.0000 3.219017 87.5939 406 0.0000 3.232824 87.9696 407 0.0000 3.249802 88.4316 408 0.0000 3.251553 88.4793 409 0.0000 3.256911 88.6251 410 0.0000 3.265325 88.8540 411 0.0000 3.266467 88.8851 412 0.0000 3.280557 89.2685 413 0.0000 3.284045 89.3634 414 0.0000 3.296697 89.7077 415 0.0000 3.316016 90.2334 416 0.0000 3.317454 90.2725 417 0.0000 3.327847 90.5553 418 0.0000 3.335288 90.7578 419 0.0000 3.352987 91.2394 420 0.0000 3.354633 91.2842 421 0.0000 3.366189 91.5986 422 0.0000 3.380530 91.9889 423 0.0000 3.382042 92.0301 424 0.0000 3.390846 92.2696 425 0.0000 3.394324 92.3643 426 0.0000 3.408409 92.7475 427 0.0000 3.425966 93.2253 428 0.0000 3.434093 93.4464 429 0.0000 3.440465 93.6198 430 0.0000 3.449386 93.8626 431 0.0000 3.461299 94.1867 432 0.0000 3.470130 94.4270 433 0.0000 3.476878 94.6107 434 0.0000 3.489987 94.9674 435 0.0000 3.499106 95.2155 436 0.0000 3.508605 95.4740 437 0.0000 3.519745 95.7771 438 0.0000 3.533125 96.1412 439 0.0000 3.559501 96.8590 440 0.0000 3.567424 97.0745 441 0.0000 3.585913 97.5776 442 0.0000 3.596022 97.8527 443 0.0000 3.613342 98.3240 444 0.0000 3.641078 99.0788 445 0.0000 3.650361 99.3314 446 0.0000 3.662884 99.6722 447 0.0000 3.682252 100.1992 448 0.0000 3.689244 100.3894 449 0.0000 3.701802 100.7311 450 0.0000 3.723133 101.3116 451 0.0000 3.753971 102.1508 452 0.0000 3.767849 102.5284 453 0.0000 3.785621 103.0120 454 0.0000 3.796258 103.3014 455 0.0000 3.816314 103.8472 456 0.0000 3.829995 104.2195 457 0.0000 3.838123 104.4406 458 0.0000 3.847483 104.6953 459 0.0000 3.877704 105.5177 460 0.0000 3.887219 105.7766 461 0.0000 3.902191 106.1840 462 0.0000 3.922307 106.7314 463 0.0000 3.930686 106.9594 464 0.0000 3.948673 107.4489 465 0.0000 3.965457 107.9056 466 0.0000 3.996665 108.7548 467 0.0000 4.002015 108.9004 468 0.0000 4.033427 109.7551 469 0.0000 4.048923 110.1768 470 0.0000 4.068626 110.7129 471 0.0000 4.084391 111.1419 472 0.0000 4.105454 111.7151 473 0.0000 4.114844 111.9706 474 0.0000 4.136301 112.5545 475 0.0000 4.138371 112.6108 476 0.0000 4.167947 113.4156 477 0.0000 4.177715 113.6814 478 0.0000 4.181542 113.7855 479 0.0000 4.195506 114.1655 480 0.0000 4.204551 114.4116 481 0.0000 4.213803 114.6634 482 0.0000 4.227925 115.0477 483 0.0000 4.229975 115.1035 484 0.0000 4.237643 115.3121 485 0.0000 4.270861 116.2160 486 0.0000 4.293718 116.8380 487 0.0000 4.297977 116.9539 488 0.0000 4.302436 117.0752 489 0.0000 4.323894 117.6592 490 0.0000 4.339327 118.0791 491 0.0000 4.346722 118.2803 492 0.0000 4.407878 119.9444 493 0.0000 4.415809 120.1603 494 0.0000 4.450002 121.0907 495 0.0000 4.463486 121.4576 496 0.0000 4.494581 122.3038 497 0.0000 4.508834 122.6916 498 0.0000 4.541493 123.5803 499 0.0000 4.583585 124.7257 500 0.0000 4.601121 125.2029 501 0.0000 4.611111 125.4747 502 0.0000 4.617349 125.6445 503 0.0000 4.630120 125.9920 504 0.0000 4.648393 126.4892 505 0.0000 4.675603 127.2296 506 0.0000 4.689751 127.6146 507 0.0000 4.692031 127.6766 508 0.0000 4.736966 128.8994 509 0.0000 4.809107 130.8625 510 0.0000 4.818876 131.1283 511 0.0000 4.843852 131.8079 512 0.0000 4.848370 131.9309 513 0.0000 4.859809 132.2421 514 0.0000 4.918491 133.8390 515 0.0000 4.947097 134.6173 516 0.0000 4.966688 135.1504 517 0.0000 4.975889 135.4008 518 0.0000 5.005867 136.2166 519 0.0000 5.015181 136.4700 520 0.0000 5.039016 137.1186 521 0.0000 5.062906 137.7687 522 0.0000 5.080275 138.2413 523 0.0000 5.091522 138.5473 524 0.0000 5.125937 139.4838 525 0.0000 5.162268 140.4724 526 0.0000 5.179155 140.9320 527 0.0000 5.189884 141.2239 528 0.0000 5.198727 141.4645 529 0.0000 5.209501 141.7577 530 0.0000 5.217586 141.9777 531 0.0000 5.225091 142.1820 532 0.0000 5.243934 142.6947 533 0.0000 5.266909 143.3199 534 0.0000 5.313492 144.5875 535 0.0000 5.345666 145.4630 536 0.0000 5.382095 146.4543 537 0.0000 5.390131 146.6729 538 0.0000 5.431060 147.7866 539 0.0000 5.439202 148.0082 540 0.0000 5.487902 149.3334 541 0.0000 5.505573 149.8143 542 0.0000 5.598743 152.3495 543 0.0000 5.626756 153.1118 544 0.0000 5.761901 156.7893 545 0.0000 5.807352 158.0261 546 0.0000 5.883692 160.1034 547 0.0000 5.965108 162.3188 548 0.0000 5.972045 162.5076 549 0.0000 6.037788 164.2966 550 0.0000 6.056218 164.7981 551 0.0000 6.301675 171.4773 552 0.0000 6.346462 172.6960 553 0.0000 6.553826 178.3387 554 0.0000 6.728795 183.0998 555 0.0000 6.773233 184.3090 556 0.0000 7.007728 190.6900 557 0.0000 7.086608 192.8364 558 0.0000 22.008960 598.8942 559 0.0000 22.352434 608.2406 560 0.0000 22.538142 613.2940 561 0.0000 22.586836 614.6190 562 0.0000 22.594574 614.8296 563 0.0000 22.698369 617.6540 564 0.0000 22.730304 618.5230 565 0.0000 22.755714 619.2145 566 0.0000 22.807752 620.6305 567 0.0000 22.901593 623.1840 568 0.0000 23.109017 628.8283 569 0.0000 23.225615 632.0011 570 0.0000 23.416974 637.2083 571 0.0000 31.954008 869.5128 572 0.0000 32.909884 895.5235 573 0.0000 43.874542 1193.8870 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.905754 -514.4517 1 1.0000 -14.219006 -386.9188 2 1.0000 -14.168190 -385.5360 3 1.0000 -10.130591 -275.6674 4 1.0000 -10.087507 -274.4950 5 1.0000 -10.079462 -274.2761 6 1.0000 -10.055476 -273.6234 7 1.0000 -10.051606 -273.5181 8 1.0000 -10.043507 -273.2977 9 1.0000 -10.040296 -273.2104 10 1.0000 -10.039269 -273.1824 11 1.0000 -10.039056 -273.1766 12 1.0000 -10.038645 -273.1654 13 1.0000 -10.038506 -273.1616 14 1.0000 -10.037457 -273.1331 15 1.0000 -10.019426 -272.6424 16 1.0000 -1.001371 -27.2487 17 1.0000 -0.960227 -26.1291 18 1.0000 -0.872385 -23.7388 19 1.0000 -0.839790 -22.8518 20 1.0000 -0.795230 -21.6393 21 1.0000 -0.749899 -20.4058 22 1.0000 -0.744524 -20.2595 23 1.0000 -0.724863 -19.7245 24 1.0000 -0.678198 -18.4547 25 1.0000 -0.643493 -17.5103 26 1.0000 -0.605083 -16.4651 27 1.0000 -0.589257 -16.0345 28 1.0000 -0.580275 -15.7901 29 1.0000 -0.559473 -15.2240 30 1.0000 -0.531604 -14.4657 31 1.0000 -0.502382 -13.6705 32 1.0000 -0.492452 -13.4003 33 1.0000 -0.490348 -13.3430 34 1.0000 -0.462025 -12.5723 35 1.0000 -0.454893 -12.3783 36 1.0000 -0.439889 -11.9700 37 1.0000 -0.430817 -11.7231 38 1.0000 -0.421165 -11.4605 39 1.0000 -0.419293 -11.4095 40 1.0000 -0.404375 -11.0036 41 1.0000 -0.400309 -10.8930 42 1.0000 -0.399179 -10.8622 43 1.0000 -0.388884 -10.5821 44 1.0000 -0.365870 -9.9558 45 1.0000 -0.355291 -9.6680 46 1.0000 -0.351924 -9.5763 47 1.0000 -0.337880 -9.1942 48 1.0000 -0.329287 -8.9604 49 1.0000 -0.323875 -8.8131 50 1.0000 -0.269518 -7.3339 51 1.0000 -0.260221 -7.0810 52 1.0000 -0.255938 -6.9644 53 1.0000 -0.252604 -6.8737 54 1.0000 -0.246074 -6.6960 55 1.0000 -0.241888 -6.5821 56 0.0000 -0.057531 -1.5655 57 0.0000 -0.049518 -1.3474 58 0.0000 -0.032369 -0.8808 59 0.0000 -0.025071 -0.6822 60 0.0000 0.029244 0.7958 61 0.0000 0.034098 0.9278 62 0.0000 0.047775 1.3000 63 0.0000 0.055489 1.5099 64 0.0000 0.062761 1.7078 65 0.0000 0.068896 1.8748 66 0.0000 0.077730 2.1152 67 0.0000 0.087895 2.3917 68 0.0000 0.089989 2.4487 69 0.0000 0.097192 2.6447 70 0.0000 0.103123 2.8061 71 0.0000 0.107869 2.9353 72 0.0000 0.113986 3.1017 73 0.0000 0.119603 3.2545 74 0.0000 0.130441 3.5495 75 0.0000 0.136090 3.7032 76 0.0000 0.140281 3.8172 77 0.0000 0.149194 4.0598 78 0.0000 0.158018 4.2999 79 0.0000 0.163979 4.4621 80 0.0000 0.174796 4.7564 81 0.0000 0.188784 5.1371 82 0.0000 0.191668 5.2155 83 0.0000 0.192538 5.2392 84 0.0000 0.202715 5.5162 85 0.0000 0.204810 5.5732 86 0.0000 0.210545 5.7292 87 0.0000 0.215729 5.8703 88 0.0000 0.224272 6.1028 89 0.0000 0.225812 6.1447 90 0.0000 0.230674 6.2770 91 0.0000 0.234152 6.3716 92 0.0000 0.244571 6.6551 93 0.0000 0.248130 6.7520 94 0.0000 0.250689 6.8216 95 0.0000 0.259088 7.0501 96 0.0000 0.267230 7.2717 97 0.0000 0.269888 7.3440 98 0.0000 0.274839 7.4788 99 0.0000 0.280594 7.6353 100 0.0000 0.289427 7.8757 101 0.0000 0.296353 8.0642 102 0.0000 0.305898 8.3239 103 0.0000 0.309212 8.4141 104 0.0000 0.316271 8.6062 105 0.0000 0.331301 9.0152 106 0.0000 0.332795 9.0558 107 0.0000 0.339276 9.2322 108 0.0000 0.342878 9.3302 109 0.0000 0.347932 9.4677 110 0.0000 0.354873 9.6566 111 0.0000 0.359081 9.7711 112 0.0000 0.361139 9.8271 113 0.0000 0.371796 10.1171 114 0.0000 0.374750 10.1975 115 0.0000 0.380466 10.3530 116 0.0000 0.390492 10.6258 117 0.0000 0.392391 10.6775 118 0.0000 0.402596 10.9552 119 0.0000 0.403290 10.9741 120 0.0000 0.407967 11.1013 121 0.0000 0.410916 11.1816 122 0.0000 0.419971 11.4280 123 0.0000 0.421088 11.4584 124 0.0000 0.425329 11.5738 125 0.0000 0.433334 11.7916 126 0.0000 0.438726 11.9383 127 0.0000 0.449137 12.2216 128 0.0000 0.451936 12.2978 129 0.0000 0.455081 12.3834 130 0.0000 0.464042 12.6272 131 0.0000 0.469421 12.7736 132 0.0000 0.471952 12.8425 133 0.0000 0.477371 12.9899 134 0.0000 0.480822 13.0838 135 0.0000 0.486719 13.2443 136 0.0000 0.490855 13.3568 137 0.0000 0.501202 13.6384 138 0.0000 0.503917 13.7123 139 0.0000 0.514795 14.0083 140 0.0000 0.518741 14.1157 141 0.0000 0.522933 14.2297 142 0.0000 0.533539 14.5183 143 0.0000 0.546758 14.8780 144 0.0000 0.563575 15.3357 145 0.0000 0.574380 15.6297 146 0.0000 0.578352 15.7378 147 0.0000 0.590231 16.0610 148 0.0000 0.594393 16.1743 149 0.0000 0.608954 16.5705 150 0.0000 0.615038 16.7360 151 0.0000 0.628292 17.0967 152 0.0000 0.635048 17.2805 153 0.0000 0.638339 17.3701 154 0.0000 0.643750 17.5173 155 0.0000 0.654883 17.8203 156 0.0000 0.656131 17.8542 157 0.0000 0.665805 18.1175 158 0.0000 0.674182 18.3454 159 0.0000 0.678562 18.4646 160 0.0000 0.685242 18.6464 161 0.0000 0.691820 18.8254 162 0.0000 0.702813 19.1245 163 0.0000 0.708032 19.2665 164 0.0000 0.716850 19.5065 165 0.0000 0.724976 19.7276 166 0.0000 0.735088 20.0028 167 0.0000 0.743946 20.2438 168 0.0000 0.750438 20.4205 169 0.0000 0.760465 20.6933 170 0.0000 0.770006 20.9529 171 0.0000 0.781476 21.2650 172 0.0000 0.789710 21.4891 173 0.0000 0.797958 21.7136 174 0.0000 0.800011 21.7694 175 0.0000 0.811476 22.0814 176 0.0000 0.819220 22.2921 177 0.0000 0.821132 22.3441 178 0.0000 0.834741 22.7145 179 0.0000 0.838259 22.8102 180 0.0000 0.852134 23.1877 181 0.0000 0.863032 23.4843 182 0.0000 0.872340 23.7376 183 0.0000 0.880992 23.9730 184 0.0000 0.890215 24.2240 185 0.0000 0.893111 24.3028 186 0.0000 0.915395 24.9092 187 0.0000 0.921900 25.0862 188 0.0000 0.941925 25.6311 189 0.0000 0.955377 25.9971 190 0.0000 0.971186 26.4273 191 0.0000 0.984705 26.7952 192 0.0000 0.988509 26.8987 193 0.0000 0.996945 27.1283 194 0.0000 1.007761 27.4226 195 0.0000 1.027522 27.9603 196 0.0000 1.038968 28.2718 197 0.0000 1.048337 28.5267 198 0.0000 1.052527 28.6407 199 0.0000 1.081899 29.4400 200 0.0000 1.088799 29.6277 201 0.0000 1.095819 29.8187 202 0.0000 1.100372 29.9426 203 0.0000 1.108302 30.1584 204 0.0000 1.113077 30.2884 205 0.0000 1.135722 30.9046 206 0.0000 1.157833 31.5063 207 0.0000 1.173141 31.9228 208 0.0000 1.175953 31.9993 209 0.0000 1.195046 32.5189 210 0.0000 1.196457 32.5573 211 0.0000 1.208768 32.8923 212 0.0000 1.214041 33.0357 213 0.0000 1.221848 33.2482 214 0.0000 1.228057 33.4171 215 0.0000 1.237211 33.6662 216 0.0000 1.250313 34.0228 217 0.0000 1.259024 34.2598 218 0.0000 1.263284 34.3757 219 0.0000 1.272777 34.6340 220 0.0000 1.283890 34.9364 221 0.0000 1.289249 35.0823 222 0.0000 1.308535 35.6070 223 0.0000 1.322326 35.9823 224 0.0000 1.335053 36.3286 225 0.0000 1.337719 36.4012 226 0.0000 1.350451 36.7476 227 0.0000 1.362268 37.0692 228 0.0000 1.380715 37.5712 229 0.0000 1.384399 37.6714 230 0.0000 1.391616 37.8678 231 0.0000 1.399970 38.0951 232 0.0000 1.403915 38.2025 233 0.0000 1.419640 38.6304 234 0.0000 1.424399 38.7599 235 0.0000 1.435242 39.0549 236 0.0000 1.451786 39.5051 237 0.0000 1.462766 39.8039 238 0.0000 1.468999 39.9735 239 0.0000 1.473452 40.0947 240 0.0000 1.480082 40.2751 241 0.0000 1.483165 40.3590 242 0.0000 1.507197 41.0129 243 0.0000 1.518685 41.3255 244 0.0000 1.534171 41.7469 245 0.0000 1.539734 41.8983 246 0.0000 1.559330 42.4315 247 0.0000 1.561501 42.4906 248 0.0000 1.577258 42.9194 249 0.0000 1.587984 43.2112 250 0.0000 1.598045 43.4850 251 0.0000 1.604904 43.6716 252 0.0000 1.615429 43.9581 253 0.0000 1.621592 44.1258 254 0.0000 1.636788 44.5393 255 0.0000 1.639779 44.6207 256 0.0000 1.645511 44.7766 257 0.0000 1.655673 45.0532 258 0.0000 1.662552 45.2403 259 0.0000 1.672696 45.5164 260 0.0000 1.677110 45.6365 261 0.0000 1.683112 45.7998 262 0.0000 1.684984 45.8507 263 0.0000 1.688927 45.9580 264 0.0000 1.695696 46.1422 265 0.0000 1.703608 46.3575 266 0.0000 1.713177 46.6179 267 0.0000 1.726999 46.9940 268 0.0000 1.747952 47.5642 269 0.0000 1.761587 47.9352 270 0.0000 1.777516 48.3687 271 0.0000 1.786514 48.6135 272 0.0000 1.807078 49.1731 273 0.0000 1.815524 49.4029 274 0.0000 1.824274 49.6410 275 0.0000 1.831641 49.8415 276 0.0000 1.852921 50.4206 277 0.0000 1.867097 50.8063 278 0.0000 1.877895 51.1001 279 0.0000 1.886929 51.3460 280 0.0000 1.893021 51.5117 281 0.0000 1.925982 52.4086 282 0.0000 1.935437 52.6659 283 0.0000 1.950128 53.0657 284 0.0000 1.956001 53.2255 285 0.0000 1.966210 53.5033 286 0.0000 1.975259 53.7495 287 0.0000 1.993110 54.2353 288 0.0000 1.999025 54.3962 289 0.0000 2.016829 54.8807 290 0.0000 2.023817 55.0708 291 0.0000 2.037978 55.4562 292 0.0000 2.051701 55.8296 293 0.0000 2.066272 56.2261 294 0.0000 2.086619 56.7798 295 0.0000 2.098749 57.1099 296 0.0000 2.106426 57.3188 297 0.0000 2.119114 57.6640 298 0.0000 2.135452 58.1086 299 0.0000 2.150369 58.5145 300 0.0000 2.155056 58.6421 301 0.0000 2.169058 59.0231 302 0.0000 2.175066 59.1865 303 0.0000 2.189784 59.5871 304 0.0000 2.196586 59.7722 305 0.0000 2.205378 60.0114 306 0.0000 2.210395 60.1479 307 0.0000 2.232714 60.7552 308 0.0000 2.253130 61.3108 309 0.0000 2.261096 61.5276 310 0.0000 2.273828 61.8740 311 0.0000 2.287420 62.2439 312 0.0000 2.308278 62.8114 313 0.0000 2.318055 63.0775 314 0.0000 2.333976 63.5107 315 0.0000 2.356825 64.1325 316 0.0000 2.382965 64.8438 317 0.0000 2.395943 65.1969 318 0.0000 2.400999 65.3345 319 0.0000 2.430528 66.1380 320 0.0000 2.452035 66.7233 321 0.0000 2.456384 66.8416 322 0.0000 2.465388 67.0866 323 0.0000 2.475703 67.3673 324 0.0000 2.487537 67.6893 325 0.0000 2.491945 67.8093 326 0.0000 2.510807 68.3225 327 0.0000 2.513746 68.4025 328 0.0000 2.538974 69.0890 329 0.0000 2.557935 69.6049 330 0.0000 2.569989 69.9330 331 0.0000 2.571307 69.9688 332 0.0000 2.578437 70.1628 333 0.0000 2.585099 70.3441 334 0.0000 2.593938 70.5846 335 0.0000 2.601703 70.7959 336 0.0000 2.617008 71.2124 337 0.0000 2.624637 71.4200 338 0.0000 2.629804 71.5606 339 0.0000 2.647735 72.0485 340 0.0000 2.651146 72.1414 341 0.0000 2.658357 72.3376 342 0.0000 2.663171 72.4686 343 0.0000 2.666474 72.5584 344 0.0000 2.670823 72.6768 345 0.0000 2.674036 72.7642 346 0.0000 2.689290 73.1793 347 0.0000 2.700414 73.4820 348 0.0000 2.703986 73.5792 349 0.0000 2.721867 74.0658 350 0.0000 2.724391 74.1345 351 0.0000 2.743601 74.6572 352 0.0000 2.749971 74.8305 353 0.0000 2.756674 75.0129 354 0.0000 2.763528 75.1994 355 0.0000 2.767765 75.3147 356 0.0000 2.775692 75.5304 357 0.0000 2.794954 76.0546 358 0.0000 2.802652 76.2640 359 0.0000 2.806058 76.3567 360 0.0000 2.813310 76.5541 361 0.0000 2.819892 76.7332 362 0.0000 2.822204 76.7961 363 0.0000 2.829727 77.0008 364 0.0000 2.841207 77.3132 365 0.0000 2.852484 77.6200 366 0.0000 2.855807 77.7105 367 0.0000 2.869667 78.0876 368 0.0000 2.872223 78.1572 369 0.0000 2.890141 78.6447 370 0.0000 2.907106 79.1064 371 0.0000 2.914961 79.3201 372 0.0000 2.930519 79.7435 373 0.0000 2.941329 80.0376 374 0.0000 2.951855 80.3241 375 0.0000 2.969057 80.7921 376 0.0000 2.978515 81.0495 377 0.0000 2.983426 81.1831 378 0.0000 2.994443 81.4829 379 0.0000 3.007039 81.8257 380 0.0000 3.010025 81.9069 381 0.0000 3.015639 82.0597 382 0.0000 3.028363 82.4059 383 0.0000 3.044952 82.8574 384 0.0000 3.050320 83.0034 385 0.0000 3.066388 83.4407 386 0.0000 3.077104 83.7323 387 0.0000 3.092617 84.1544 388 0.0000 3.095861 84.2427 389 0.0000 3.100209 84.3610 390 0.0000 3.104016 84.4646 391 0.0000 3.108530 84.5874 392 0.0000 3.119899 84.8968 393 0.0000 3.125471 85.0484 394 0.0000 3.128320 85.1259 395 0.0000 3.143530 85.5398 396 0.0000 3.157608 85.9229 397 0.0000 3.169301 86.2411 398 0.0000 3.173768 86.3626 399 0.0000 3.183234 86.6202 400 0.0000 3.186037 86.6965 401 0.0000 3.195818 86.9626 402 0.0000 3.202475 87.1438 403 0.0000 3.207866 87.2905 404 0.0000 3.211993 87.4028 405 0.0000 3.222512 87.6890 406 0.0000 3.237037 88.0843 407 0.0000 3.253104 88.5215 408 0.0000 3.253578 88.5344 409 0.0000 3.258344 88.6641 410 0.0000 3.267986 88.9264 411 0.0000 3.268391 88.9374 412 0.0000 3.283000 89.3350 413 0.0000 3.292330 89.5889 414 0.0000 3.303582 89.8950 415 0.0000 3.319173 90.3193 416 0.0000 3.322975 90.4227 417 0.0000 3.331095 90.6437 418 0.0000 3.336674 90.7955 419 0.0000 3.356121 91.3247 420 0.0000 3.357125 91.3520 421 0.0000 3.368853 91.6712 422 0.0000 3.383198 92.0615 423 0.0000 3.386408 92.1488 424 0.0000 3.393782 92.3495 425 0.0000 3.395782 92.4039 426 0.0000 3.410273 92.7982 427 0.0000 3.427378 93.2637 428 0.0000 3.436873 93.5221 429 0.0000 3.442262 93.6687 430 0.0000 3.450809 93.9013 431 0.0000 3.464640 94.2776 432 0.0000 3.473276 94.5126 433 0.0000 3.478582 94.6570 434 0.0000 3.492177 95.0270 435 0.0000 3.503090 95.3239 436 0.0000 3.512871 95.5901 437 0.0000 3.523261 95.8728 438 0.0000 3.534357 96.1747 439 0.0000 3.564194 96.9867 440 0.0000 3.570608 97.1612 441 0.0000 3.587096 97.6098 442 0.0000 3.597941 97.9050 443 0.0000 3.616860 98.4198 444 0.0000 3.645100 99.1882 445 0.0000 3.654931 99.4557 446 0.0000 3.663505 99.6890 447 0.0000 3.684450 100.2590 448 0.0000 3.693697 100.5106 449 0.0000 3.703671 100.7820 450 0.0000 3.726148 101.3936 451 0.0000 3.755388 102.1893 452 0.0000 3.769648 102.5773 453 0.0000 3.788888 103.1009 454 0.0000 3.797901 103.3461 455 0.0000 3.821632 103.9919 456 0.0000 3.833043 104.3024 457 0.0000 3.840972 104.5182 458 0.0000 3.849428 104.7483 459 0.0000 3.879919 105.5780 460 0.0000 3.889628 105.8422 461 0.0000 3.903611 106.2226 462 0.0000 3.924700 106.7965 463 0.0000 3.934241 107.0561 464 0.0000 3.951644 107.5297 465 0.0000 3.966799 107.9421 466 0.0000 3.997865 108.7874 467 0.0000 4.004697 108.9734 468 0.0000 4.035530 109.8123 469 0.0000 4.053385 110.2982 470 0.0000 4.073769 110.8529 471 0.0000 4.087470 111.2257 472 0.0000 4.110355 111.8484 473 0.0000 4.116617 112.0189 474 0.0000 4.138411 112.6119 475 0.0000 4.141321 112.6911 476 0.0000 4.169615 113.4610 477 0.0000 4.178183 113.6941 478 0.0000 4.187153 113.9382 479 0.0000 4.197728 114.2260 480 0.0000 4.206385 114.4615 481 0.0000 4.214565 114.6841 482 0.0000 4.229202 115.0824 483 0.0000 4.232518 115.1727 484 0.0000 4.241946 115.4292 485 0.0000 4.274493 116.3149 486 0.0000 4.295297 116.8810 487 0.0000 4.300658 117.0269 488 0.0000 4.304907 117.1425 489 0.0000 4.326624 117.7334 490 0.0000 4.343947 118.2048 491 0.0000 4.349025 118.3430 492 0.0000 4.414175 120.1158 493 0.0000 4.420140 120.2781 494 0.0000 4.451251 121.1247 495 0.0000 4.467753 121.5737 496 0.0000 4.496741 122.3625 497 0.0000 4.511674 122.7689 498 0.0000 4.542910 123.6189 499 0.0000 4.586103 124.7942 500 0.0000 4.602335 125.2359 501 0.0000 4.613345 125.5355 502 0.0000 4.619902 125.7139 503 0.0000 4.630946 126.0144 504 0.0000 4.651794 126.5818 505 0.0000 4.676890 127.2646 506 0.0000 4.690711 127.6407 507 0.0000 4.694902 127.7548 508 0.0000 4.738799 128.9493 509 0.0000 4.815257 131.0298 510 0.0000 4.826423 131.3336 511 0.0000 4.847548 131.9085 512 0.0000 4.849356 131.9577 513 0.0000 4.863808 132.3510 514 0.0000 4.921171 133.9119 515 0.0000 4.951233 134.7299 516 0.0000 4.969745 135.2336 517 0.0000 4.978163 135.4627 518 0.0000 5.012816 136.4057 519 0.0000 5.022847 136.6786 520 0.0000 5.042510 137.2137 521 0.0000 5.068547 137.9222 522 0.0000 5.082710 138.3076 523 0.0000 5.096488 138.6825 524 0.0000 5.128738 139.5601 525 0.0000 5.165138 140.5505 526 0.0000 5.185034 141.0920 527 0.0000 5.191321 141.2630 528 0.0000 5.202236 141.5600 529 0.0000 5.211920 141.8235 530 0.0000 5.221932 142.0960 531 0.0000 5.230242 142.3221 532 0.0000 5.247384 142.7886 533 0.0000 5.268386 143.3601 534 0.0000 5.316717 144.6752 535 0.0000 5.349513 145.5677 536 0.0000 5.385759 146.5540 537 0.0000 5.392832 146.7464 538 0.0000 5.433564 147.8548 539 0.0000 5.444252 148.1456 540 0.0000 5.490477 149.4035 541 0.0000 5.510535 149.9493 542 0.0000 5.599857 152.3799 543 0.0000 5.627357 153.1282 544 0.0000 5.763403 156.8302 545 0.0000 5.812555 158.1677 546 0.0000 5.886965 160.1925 547 0.0000 5.968722 162.4172 548 0.0000 5.974365 162.5707 549 0.0000 6.039741 164.3497 550 0.0000 6.057929 164.8446 551 0.0000 6.302430 171.4978 552 0.0000 6.347696 172.7296 553 0.0000 6.554992 178.3704 554 0.0000 6.729383 183.1158 555 0.0000 6.774394 184.3406 556 0.0000 7.008360 190.7072 557 0.0000 7.086959 192.8460 558 0.0000 22.009001 598.8954 559 0.0000 22.354232 608.2896 560 0.0000 22.538153 613.2943 561 0.0000 22.587330 614.6325 562 0.0000 22.599232 614.9564 563 0.0000 22.698527 617.6583 564 0.0000 22.730404 618.5257 565 0.0000 22.756490 619.2356 566 0.0000 22.807932 620.6354 567 0.0000 22.904211 623.2553 568 0.0000 23.110229 628.8613 569 0.0000 23.225781 632.0056 570 0.0000 23.417632 637.2262 571 0.0000 31.954646 869.5301 572 0.0000 32.914892 895.6597 573 0.0000 43.874921 1193.8973 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.381119 0.486813 1 H : 0.135617 -0.029842 2 C : 0.207314 0.046526 3 C : 0.129931 0.018667 4 O : -0.466975 0.013370 5 N : -0.375696 0.022336 6 H : 0.272766 -0.000318 7 H : 0.264751 -0.000940 8 C : -0.075023 -0.125422 9 C : -0.250810 0.411482 10 C : -0.200302 0.011712 11 N : 0.144258 0.154206 12 C : -0.132558 -0.013479 13 H : 0.147270 -0.001413 14 H : 0.141089 0.004979 15 H : 0.167756 -0.025830 16 C : 0.192304 0.015106 17 H : 0.150664 0.016960 18 H : 0.144214 0.000867 19 C : -0.249699 -0.002278 20 C : -0.149929 0.000969 21 C : -0.117091 -0.001342 22 C : -0.118126 0.001421 23 C : -0.230289 -0.006091 24 H : 0.136202 -0.000223 25 H : 0.116714 0.001478 26 H : 0.146639 0.000115 27 H : 0.125387 0.000121 28 H : 0.124741 0.000052 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.312058 s : 3.312058 pz : 1.037059 p : 2.972808 px : 0.984680 py : 0.951069 dz2 : 0.019013 d : 0.089106 dxz : 0.013510 dyz : 0.012784 dx2y2 : 0.025073 dxy : 0.018725 f0 : 0.000420 f : 0.007147 f+1 : 0.001575 f-1 : 0.000980 f+2 : 0.001209 f-2 : 0.000959 f+3 : 0.001030 f-3 : 0.000973 1 H s : 0.841211 s : 0.841211 pz : 0.005341 p : 0.023172 px : 0.005340 py : 0.012491 2 C s : 3.127838 s : 3.127838 pz : 0.956168 p : 2.527974 px : 0.837196 py : 0.734609 dz2 : 0.021154 d : 0.126911 dxz : 0.016157 dyz : 0.026653 dx2y2 : 0.030821 dxy : 0.032126 f0 : 0.000998 f : 0.009963 f+1 : 0.001449 f-1 : 0.000931 f+2 : 0.001944 f-2 : 0.001298 f+3 : 0.001734 f-3 : 0.001609 3 C s : 3.056513 s : 3.056513 pz : 0.853735 p : 2.557829 px : 0.915932 py : 0.788163 dz2 : 0.042254 d : 0.234406 dxz : 0.021094 dyz : 0.060043 dx2y2 : 0.049597 dxy : 0.061418 f0 : 0.002720 f : 0.021321 f+1 : 0.002179 f-1 : 0.002588 f+2 : 0.003616 f-2 : 0.002651 f+3 : 0.003087 f-3 : 0.004481 4 O s : 3.781287 s : 3.781287 pz : 1.653551 p : 4.654389 px : 1.617680 py : 1.383158 dz2 : 0.003227 d : 0.029514 dxz : 0.001600 dyz : 0.007635 dx2y2 : 0.008633 dxy : 0.008419 f0 : 0.000206 f : 0.001784 f+1 : 0.000061 f-1 : 0.000248 f+2 : 0.000205 f-2 : 0.000184 f+3 : 0.000393 f-3 : 0.000487 5 N s : 3.411331 s : 3.411331 pz : 1.366068 p : 3.927714 px : 1.327369 py : 1.234277 dz2 : 0.005983 d : 0.033199 dxz : 0.006979 dyz : 0.006206 dx2y2 : 0.007480 dxy : 0.006550 f0 : 0.000514 f : 0.003454 f+1 : 0.000391 f-1 : 0.000498 f+2 : 0.000717 f-2 : 0.000650 f+3 : 0.000381 f-3 : 0.000303 6 H s : 0.688614 s : 0.688614 pz : 0.010319 p : 0.038620 px : 0.010064 py : 0.018236 7 H s : 0.698428 s : 0.698428 pz : 0.012437 p : 0.036821 px : 0.016729 py : 0.007655 8 C s : 3.136973 s : 3.136973 pz : 0.952694 p : 2.830229 px : 0.940577 py : 0.936958 dz2 : 0.012031 d : 0.100504 dxz : 0.010804 dyz : 0.028978 dx2y2 : 0.018719 dxy : 0.029972 f0 : 0.000942 f : 0.007318 f+1 : 0.001357 f-1 : 0.000345 f+2 : 0.001398 f-2 : 0.000926 f+3 : 0.001481 f-3 : 0.000867 9 C s : 3.237815 s : 3.237815 pz : 1.012425 p : 2.896309 px : 0.994390 py : 0.889494 dz2 : 0.016931 d : 0.106659 dxz : 0.008508 dyz : 0.027846 dx2y2 : 0.020453 dxy : 0.032920 f0 : 0.001195 f : 0.010027 f+1 : 0.001199 f-1 : 0.001245 f+2 : 0.001752 f-2 : 0.001539 f+3 : 0.001424 f-3 : 0.001673 10 C s : 3.304087 s : 3.304087 pz : 0.922231 p : 2.755345 px : 0.890976 py : 0.942139 dz2 : 0.021600 d : 0.130154 dxz : 0.013658 dyz : 0.031589 dx2y2 : 0.031379 dxy : 0.031928 f0 : 0.001248 f : 0.010717 f+1 : 0.002170 f-1 : 0.000503 f+2 : 0.001947 f-2 : 0.001518 f+3 : 0.002081 f-3 : 0.001249 11 N s : 3.384731 s : 3.384731 pz : 1.247186 p : 3.367524 px : 1.141351 py : 0.978987 dz2 : 0.017595 d : 0.098308 dxz : 0.011613 dyz : 0.020926 dx2y2 : 0.024395 dxy : 0.023778 f0 : 0.000515 f : 0.005179 f+1 : 0.000909 f-1 : 0.000598 f+2 : 0.000902 f-2 : 0.000699 f+3 : 0.000826 f-3 : 0.000730 12 C s : 3.158713 s : 3.158713 pz : 1.082294 p : 2.848987 px : 0.983004 py : 0.783689 dz2 : 0.017199 d : 0.116909 dxz : 0.015599 dyz : 0.027607 dx2y2 : 0.022253 dxy : 0.034251 f0 : 0.001230 f : 0.007948 f+1 : 0.000632 f-1 : 0.000697 f+2 : 0.001312 f-2 : 0.000461 f+3 : 0.001808 f-3 : 0.001808 13 H s : 0.830176 s : 0.830176 pz : 0.006496 p : 0.022554 px : 0.006825 py : 0.009233 14 H s : 0.837094 s : 0.837094 pz : 0.007112 p : 0.021817 px : 0.007275 py : 0.007430 15 H s : 0.809318 s : 0.809318 pz : 0.008165 p : 0.022926 px : 0.010056 py : 0.004705 16 C s : 3.170931 s : 3.170931 pz : 0.806773 p : 2.480834 px : 0.770429 py : 0.903632 dz2 : 0.037397 d : 0.146119 dxz : 0.034203 dyz : 0.025242 dx2y2 : 0.028601 dxy : 0.020676 f0 : 0.001424 f : 0.009813 f+1 : 0.001823 f-1 : 0.001308 f+2 : 0.001787 f-2 : 0.001106 f+3 : 0.001191 f-3 : 0.001173 17 H s : 0.827613 s : 0.827613 pz : 0.012583 p : 0.021723 px : 0.004646 py : 0.004494 18 H s : 0.833563 s : 0.833563 pz : 0.006839 p : 0.022223 px : 0.009063 py : 0.006321 19 C s : 3.259326 s : 3.259326 pz : 0.961207 p : 2.887240 px : 0.967573 py : 0.958461 dz2 : 0.021800 d : 0.095941 dxz : 0.023579 dyz : 0.009453 dx2y2 : 0.019775 dxy : 0.021334 f0 : 0.000415 f : 0.007192 f+1 : 0.001430 f-1 : 0.000907 f+2 : 0.001176 f-2 : 0.000909 f+3 : 0.001204 f-3 : 0.001150 20 C s : 3.170413 s : 3.170413 pz : 0.947656 p : 2.872327 px : 0.941363 py : 0.983308 dz2 : 0.019713 d : 0.099806 dxz : 0.032728 dyz : 0.015597 dx2y2 : 0.012611 dxy : 0.019156 f0 : 0.001263 f : 0.007384 f+1 : 0.001266 f-1 : 0.000728 f+2 : 0.001100 f-2 : 0.001237 f+3 : 0.000978 f-3 : 0.000811 21 C s : 3.155404 s : 3.155404 pz : 0.940812 p : 2.859968 px : 0.971925 py : 0.947230 dz2 : 0.024558 d : 0.094645 dxz : 0.020928 dyz : 0.021223 dx2y2 : 0.018109 dxy : 0.009827 f0 : 0.001172 f : 0.007075 f+1 : 0.000983 f-1 : 0.001161 f+2 : 0.001409 f-2 : 0.000897 f+3 : 0.000712 f-3 : 0.000740 22 C s : 3.156089 s : 3.156089 pz : 0.962623 p : 2.859587 px : 0.947655 py : 0.949308 dz2 : 0.021671 d : 0.095342 dxz : 0.021513 dyz : 0.010530 dx2y2 : 0.019599 dxy : 0.022029 f0 : 0.000392 f : 0.007107 f+1 : 0.001379 f-1 : 0.000942 f+2 : 0.001198 f-2 : 0.000895 f+3 : 0.001159 f-3 : 0.001141 23 C s : 3.257991 s : 3.257991 pz : 0.936613 p : 2.867886 px : 0.968862 py : 0.962411 dz2 : 0.018644 d : 0.097099 dxz : 0.031121 dyz : 0.014635 dx2y2 : 0.012361 dxy : 0.020337 f0 : 0.001238 f : 0.007314 f+1 : 0.001223 f-1 : 0.000743 f+2 : 0.001122 f-2 : 0.001233 f+3 : 0.000987 f-3 : 0.000769 24 H s : 0.841774 s : 0.841774 pz : 0.006876 p : 0.022025 px : 0.007108 py : 0.008041 25 H s : 0.860932 s : 0.860932 pz : 0.011648 p : 0.022355 px : 0.005067 py : 0.005640 26 H s : 0.831595 s : 0.831595 pz : 0.006762 p : 0.021766 px : 0.007096 py : 0.007908 27 H s : 0.852441 s : 0.852441 pz : 0.005198 p : 0.022172 px : 0.011914 py : 0.005060 28 H s : 0.853012 s : 0.853012 pz : 0.011563 p : 0.022247 px : 0.005008 py : 0.005677 SPIN 0 C s : 0.030952 s : 0.030952 pz : 0.258225 p : 0.450759 px : 0.156385 py : 0.036149 dz2 : 0.001168 d : 0.005886 dxz : 0.000297 dyz : 0.001461 dx2y2 : 0.001258 dxy : 0.001702 f0 : -0.000125 f : -0.000784 f+1 : -0.000328 f-1 : -0.000051 f+2 : -0.000121 f-2 : -0.000110 f+3 : -0.000022 f-3 : -0.000027 1 H s : -0.032809 s : -0.032809 pz : 0.001871 p : 0.002967 px : 0.001016 py : 0.000080 2 C s : -0.002458 s : -0.002458 pz : 0.033073 p : 0.034016 px : 0.008481 py : -0.007537 dz2 : 0.006113 d : 0.014657 dxz : 0.000277 dyz : 0.002941 dx2y2 : 0.001009 dxy : 0.004318 f0 : 0.000009 f : 0.000311 f+1 : -0.000030 f-1 : 0.000210 f+2 : -0.000025 f-2 : 0.000020 f+3 : 0.000013 f-3 : 0.000113 3 C s : -0.004162 s : -0.004162 pz : 0.014052 p : 0.020938 px : 0.006101 py : 0.000785 dz2 : 0.000871 d : 0.001892 dxz : -0.000043 dyz : 0.000444 dx2y2 : 0.000847 dxy : -0.000227 f0 : -0.000018 f : -0.000001 f+1 : -0.000016 f-1 : 0.000116 f+2 : -0.000026 f-2 : -0.000052 f+3 : 0.000011 f-3 : -0.000014 4 O s : 0.001155 s : 0.001155 pz : 0.004860 p : 0.012167 px : 0.004625 py : 0.002683 dz2 : 0.000003 d : 0.000048 dxz : -0.000007 dyz : 0.000030 dx2y2 : 0.000004 dxy : 0.000017 f0 : 0.000002 f : -0.000000 f+1 : 0.000000 f-1 : -0.000001 f+2 : 0.000001 f-2 : -0.000000 f+3 : -0.000002 f-3 : -0.000000 5 N s : 0.001823 s : 0.001823 pz : 0.009755 p : 0.019772 px : 0.006831 py : 0.003187 dz2 : 0.000498 d : 0.000762 dxz : 0.000039 dyz : 0.000012 dx2y2 : 0.000146 dxy : 0.000066 f0 : 0.000002 f : -0.000021 f+1 : -0.000007 f-1 : -0.000003 f+2 : -0.000007 f-2 : -0.000006 f+3 : -0.000002 f-3 : 0.000003 6 H s : -0.000513 s : -0.000513 pz : 0.000131 p : 0.000195 px : -0.000003 py : 0.000066 7 H s : -0.001172 s : -0.001172 pz : 0.000116 p : 0.000232 px : 0.000085 py : 0.000030 8 C s : -0.013463 s : -0.013463 pz : -0.064840 p : -0.132220 px : -0.044177 py : -0.023203 dz2 : 0.003936 d : 0.019398 dxz : 0.001672 dyz : 0.008380 dx2y2 : 0.002994 dxy : 0.002417 f0 : 0.000192 f : 0.000862 f+1 : 0.000190 f-1 : 0.000059 f+2 : 0.000122 f-2 : 0.000038 f+3 : 0.000227 f-3 : 0.000035 9 C s : 0.024062 s : 0.024062 pz : 0.221600 p : 0.381988 px : 0.139940 py : 0.020447 dz2 : 0.003330 d : 0.006035 dxz : -0.000440 dyz : 0.000635 dx2y2 : 0.001500 dxy : 0.001010 f0 : -0.000131 f : -0.000602 f+1 : -0.000162 f-1 : 0.000040 f+2 : -0.000191 f-2 : -0.000140 f+3 : -0.000060 f-3 : 0.000041 10 C s : -0.006653 s : -0.006653 pz : 0.007295 p : 0.010396 px : 0.006805 py : -0.003704 dz2 : 0.003108 d : 0.007832 dxz : 0.000731 dyz : 0.002400 dx2y2 : 0.001751 dxy : -0.000158 f0 : 0.000034 f : 0.000138 f+1 : 0.000043 f-1 : 0.000020 f+2 : 0.000010 f-2 : -0.000011 f+3 : 0.000047 f-3 : -0.000005 11 N s : 0.005049 s : 0.005049 pz : 0.086510 p : 0.144061 px : 0.052459 py : 0.005093 dz2 : 0.001736 d : 0.005218 dxz : 0.000108 dyz : 0.001559 dx2y2 : 0.000525 dxy : 0.001291 f0 : -0.000025 f : -0.000123 f+1 : -0.000086 f-1 : 0.000027 f+2 : -0.000034 f-2 : -0.000026 f+3 : 0.000003 f-3 : 0.000018 12 C s : -0.005007 s : -0.005007 pz : -0.004374 p : -0.014082 px : -0.002355 py : -0.007353 dz2 : 0.001094 d : 0.005342 dxz : 0.000252 dyz : 0.002373 dx2y2 : 0.000417 dxy : 0.001207 f0 : 0.000082 f : 0.000268 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.000083 f-2 : 0.000003 f+3 : 0.000076 f-3 : 0.000017 13 H s : -0.001573 s : -0.001573 pz : 0.000121 p : 0.000160 px : 0.000046 py : -0.000007 14 H s : 0.005551 s : 0.005551 pz : -0.000315 p : -0.000572 px : -0.000207 py : -0.000050 15 H s : -0.028512 s : -0.028512 pz : 0.001764 p : 0.002682 px : 0.000897 py : 0.000021 16 C s : 0.004937 s : 0.004937 pz : 0.001987 p : 0.010143 px : 0.005213 py : 0.002943 dz2 : 0.000025 d : 0.000028 dxz : -0.000185 dyz : 0.000057 dx2y2 : -0.000028 dxy : 0.000159 f0 : -0.000000 f : -0.000001 f+1 : -0.000002 f-1 : 0.000000 f+2 : -0.000002 f-2 : -0.000000 f+3 : 0.000008 f-3 : -0.000005 17 H s : 0.016940 s : 0.016940 pz : -0.000014 p : 0.000020 px : 0.000017 py : 0.000017 18 H s : 0.000909 s : 0.000909 pz : -0.000020 p : -0.000042 px : -0.000011 py : -0.000011 19 C s : 0.000288 s : 0.000288 pz : -0.001113 p : -0.002907 px : -0.000928 py : -0.000867 dz2 : 0.000080 d : 0.000323 dxz : 0.000240 dyz : 0.000003 dx2y2 : -0.000011 dxy : 0.000011 f0 : 0.000000 f : 0.000017 f+1 : 0.000003 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000004 20 C s : -0.000049 s : -0.000049 pz : 0.000133 p : 0.000995 px : 0.000234 py : 0.000627 dz2 : 0.000006 d : 0.000023 dxz : 0.000039 dyz : -0.000006 dx2y2 : -0.000019 dxy : 0.000003 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000001 f-2 : -0.000000 f+3 : -0.000001 f-3 : -0.000000 21 C s : -0.000079 s : -0.000079 pz : -0.000251 p : -0.001290 px : -0.000314 py : -0.000725 dz2 : 0.000004 d : 0.000024 dxz : 0.000029 dyz : -0.000004 dx2y2 : -0.000008 dxy : 0.000003 f0 : 0.000001 f : 0.000003 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 22 C s : 0.000875 s : 0.000875 pz : 0.001247 p : 0.000597 px : -0.000147 py : -0.000503 dz2 : 0.000002 d : -0.000049 dxz : -0.000035 dyz : -0.000001 dx2y2 : -0.000030 dxy : 0.000015 f0 : -0.000000 f : -0.000003 f+1 : -0.000001 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000001 f+3 : -0.000001 f-3 : -0.000001 23 C s : -0.005183 s : -0.005183 pz : -0.003404 p : -0.001145 px : 0.000665 py : 0.001594 dz2 : -0.000040 d : 0.000224 dxz : 0.000044 dyz : 0.000073 dx2y2 : 0.000003 dxy : 0.000144 f0 : 0.000001 f : 0.000013 f+1 : -0.000000 f-1 : 0.000006 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000004 24 H s : -0.000231 s : -0.000231 pz : 0.000006 p : 0.000008 px : 0.000007 py : -0.000005 25 H s : 0.001450 s : 0.001450 pz : 0.000016 p : 0.000028 px : 0.000015 py : -0.000003 26 H s : 0.000109 s : 0.000109 pz : 0.000001 p : 0.000006 px : 0.000002 py : 0.000002 27 H s : 0.000126 s : 0.000126 pz : -0.000001 p : -0.000005 px : -0.000000 py : -0.000003 28 H s : 0.000049 s : 0.000049 pz : 0.000001 p : 0.000003 px : 0.000002 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.165886 0.326618 1 H : 0.146143 0.001019 2 C : -0.169382 0.077541 3 C : -0.476809 0.032102 4 O : -0.024343 0.011406 5 N : 0.030419 0.021462 6 H : 0.180401 0.000350 7 H : 0.181590 0.000451 8 C : -0.181165 0.014568 9 C : -0.202056 0.293466 10 C : -0.123351 0.043816 11 N : 0.254645 0.146696 12 C : -0.192769 0.014143 13 H : 0.162065 -0.000410 14 H : 0.160477 -0.000384 15 H : 0.151699 0.001132 16 C : -0.158363 0.006784 17 H : 0.156123 0.007679 18 H : 0.162452 -0.000074 19 C : -0.116361 0.000482 20 C : -0.147190 0.000500 21 C : -0.146228 -0.000554 22 C : -0.143412 0.000254 23 C : -0.113321 0.000268 24 H : 0.158459 0.000109 25 H : 0.156321 0.000386 26 H : 0.154558 0.000130 27 H : 0.152210 0.000013 28 H : 0.153076 0.000047 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.762871 s : 2.762871 pz : 0.991470 p : 2.988891 px : 1.007958 py : 0.989463 dz2 : 0.067276 d : 0.371959 dxz : 0.062689 dyz : 0.056371 dx2y2 : 0.101477 dxy : 0.084146 f0 : 0.003352 f : 0.042165 f+1 : 0.006173 f-1 : 0.005428 f+2 : 0.007008 f-2 : 0.006684 f+3 : 0.007074 f-3 : 0.006446 1 H s : 0.788097 s : 0.788097 pz : 0.015375 p : 0.065760 px : 0.015078 py : 0.035307 2 C s : 2.706501 s : 2.706501 pz : 0.929265 p : 2.904868 px : 0.943259 py : 1.032344 dz2 : 0.074327 d : 0.501602 dxz : 0.066328 dyz : 0.103123 dx2y2 : 0.130703 dxy : 0.127122 f0 : 0.005721 f : 0.056411 f+1 : 0.005510 f-1 : 0.006896 f+2 : 0.009281 f-2 : 0.007303 f+3 : 0.010596 f-3 : 0.011103 3 C s : 2.731934 s : 2.731934 pz : 0.869333 p : 2.704737 px : 0.901618 py : 0.933786 dz2 : 0.160691 d : 0.905778 dxz : 0.093806 dyz : 0.223557 dx2y2 : 0.198365 dxy : 0.229360 f0 : 0.018905 f : 0.134360 f+1 : 0.012345 f-1 : 0.015900 f+2 : 0.022388 f-2 : 0.014780 f+3 : 0.020686 f-3 : 0.029355 4 O s : 3.406265 s : 3.406265 pz : 1.542549 p : 4.547243 px : 1.531302 py : 1.473391 dz2 : 0.007980 d : 0.065080 dxz : 0.002488 dyz : 0.015956 dx2y2 : 0.018961 dxy : 0.019695 f0 : 0.000591 f : 0.005755 f+1 : 0.000206 f-1 : 0.000885 f+2 : 0.000682 f-2 : 0.000491 f+3 : 0.001508 f-3 : 0.001392 5 N s : 2.982355 s : 2.982355 pz : 1.328342 p : 3.842906 px : 1.278459 py : 1.236106 dz2 : 0.020878 d : 0.134095 dxz : 0.029235 dyz : 0.028427 dx2y2 : 0.031697 dxy : 0.023858 f0 : 0.001514 f : 0.010225 f+1 : 0.001076 f-1 : 0.001561 f+2 : 0.002121 f-2 : 0.001560 f+3 : 0.001196 f-3 : 0.001197 6 H s : 0.705532 s : 0.705532 pz : 0.028073 p : 0.114067 px : 0.031344 py : 0.054650 7 H s : 0.707225 s : 0.707225 pz : 0.035419 p : 0.111185 px : 0.050714 py : 0.025052 8 C s : 2.764361 s : 2.764361 pz : 0.928330 p : 2.947007 px : 0.974923 py : 1.043754 dz2 : 0.050087 d : 0.424038 dxz : 0.048719 dyz : 0.107266 dx2y2 : 0.092395 dxy : 0.125571 f0 : 0.005787 f : 0.045759 f+1 : 0.005138 f-1 : 0.003695 f+2 : 0.007948 f-2 : 0.005132 f+3 : 0.010816 f-3 : 0.007243 9 C s : 2.770601 s : 2.770601 pz : 0.966453 p : 2.939390 px : 0.961688 py : 1.011250 dz2 : 0.056974 d : 0.433936 dxz : 0.044466 dyz : 0.108280 dx2y2 : 0.098943 dxy : 0.125272 f0 : 0.006229 f : 0.058129 f+1 : 0.005187 f-1 : 0.008458 f+2 : 0.008550 f-2 : 0.008721 f+3 : 0.009883 f-3 : 0.011102 10 C s : 2.754600 s : 2.754600 pz : 0.884637 p : 2.820896 px : 0.894090 py : 1.042170 dz2 : 0.065914 d : 0.485417 dxz : 0.062561 dyz : 0.111846 dx2y2 : 0.107793 dxy : 0.137303 f0 : 0.007405 f : 0.062438 f+1 : 0.009779 f-1 : 0.004488 f+2 : 0.010518 f-2 : 0.007673 f+3 : 0.013535 f-3 : 0.009039 11 N s : 2.855328 s : 2.855328 pz : 1.223611 p : 3.537743 px : 1.195672 py : 1.118459 dz2 : 0.052310 d : 0.329772 dxz : 0.043935 dyz : 0.067606 dx2y2 : 0.085469 dxy : 0.080452 f0 : 0.002251 f : 0.022512 f+1 : 0.002850 f-1 : 0.002587 f+2 : 0.004332 f-2 : 0.002671 f+3 : 0.004311 f-3 : 0.003511 12 C s : 2.764116 s : 2.764116 pz : 1.048252 p : 2.931227 px : 1.021463 py : 0.861512 dz2 : 0.075894 d : 0.444031 dxz : 0.059515 dyz : 0.087810 dx2y2 : 0.105451 dxy : 0.115361 f0 : 0.006687 f : 0.053395 f+1 : 0.003930 f-1 : 0.005334 f+2 : 0.008911 f-2 : 0.006025 f+3 : 0.010961 f-3 : 0.011547 13 H s : 0.774828 s : 0.774828 pz : 0.018489 p : 0.063107 px : 0.019435 py : 0.025183 14 H s : 0.779851 s : 0.779851 pz : 0.019309 p : 0.059672 px : 0.019928 py : 0.020435 15 H s : 0.781908 s : 0.781908 pz : 0.023108 p : 0.066393 px : 0.029626 py : 0.013659 16 C s : 2.709169 s : 2.709169 pz : 1.000764 p : 2.864869 px : 0.951119 py : 0.912986 dz2 : 0.122260 d : 0.525699 dxz : 0.136719 dyz : 0.089297 dx2y2 : 0.098206 dxy : 0.079217 f0 : 0.007501 f : 0.058625 f+1 : 0.012611 f-1 : 0.008814 f+2 : 0.009730 f-2 : 0.006424 f+3 : 0.006329 f-3 : 0.007216 17 H s : 0.783270 s : 0.783270 pz : 0.036078 p : 0.060607 px : 0.012473 py : 0.012056 18 H s : 0.776393 s : 0.776393 pz : 0.020718 p : 0.061155 px : 0.024561 py : 0.015876 19 C s : 2.757421 s : 2.757421 pz : 0.968064 p : 2.926406 px : 1.020204 py : 0.938138 dz2 : 0.082130 d : 0.388966 dxz : 0.094436 dyz : 0.046496 dx2y2 : 0.081195 dxy : 0.084709 f0 : 0.003126 f : 0.043568 f+1 : 0.009313 f-1 : 0.005191 f+2 : 0.007805 f-2 : 0.005533 f+3 : 0.004956 f-3 : 0.007644 20 C s : 2.764586 s : 2.764586 pz : 1.009717 p : 2.946496 px : 1.012825 py : 0.923955 dz2 : 0.078953 d : 0.392197 dxz : 0.124222 dyz : 0.066622 dx2y2 : 0.049987 dxy : 0.072413 f0 : 0.007324 f : 0.043911 f+1 : 0.008856 f-1 : 0.005884 f+2 : 0.006967 f-2 : 0.004558 f+3 : 0.005013 f-3 : 0.005309 21 C s : 2.764755 s : 2.764755 pz : 1.022300 p : 2.946239 px : 0.976502 py : 0.947436 dz2 : 0.100270 d : 0.391259 dxz : 0.094399 dyz : 0.082039 dx2y2 : 0.068346 dxy : 0.046204 f0 : 0.006450 f : 0.043976 f+1 : 0.008184 f-1 : 0.007967 f+2 : 0.007318 f-2 : 0.005599 f+3 : 0.003652 f-3 : 0.004805 22 C s : 2.764081 s : 2.764081 pz : 0.969255 p : 2.942601 px : 1.030854 py : 0.942492 dz2 : 0.082108 d : 0.392728 dxz : 0.092933 dyz : 0.047666 dx2y2 : 0.082702 dxy : 0.087318 f0 : 0.003115 f : 0.044002 f+1 : 0.009238 f-1 : 0.005398 f+2 : 0.007959 f-2 : 0.005488 f+3 : 0.004951 f-3 : 0.007854 23 C s : 2.756286 s : 2.756286 pz : 0.991062 p : 2.925039 px : 1.009474 py : 0.924504 dz2 : 0.078803 d : 0.388237 dxz : 0.120936 dyz : 0.064487 dx2y2 : 0.050144 dxy : 0.073867 f0 : 0.007332 f : 0.043760 f+1 : 0.008809 f-1 : 0.005719 f+2 : 0.006926 f-2 : 0.004541 f+3 : 0.005073 f-3 : 0.005360 24 H s : 0.780729 s : 0.780729 pz : 0.018815 p : 0.060812 px : 0.019863 py : 0.022134 25 H s : 0.783095 s : 0.783095 pz : 0.031239 p : 0.060583 px : 0.013906 py : 0.015438 26 H s : 0.785098 s : 0.785098 pz : 0.018956 p : 0.060344 px : 0.019752 py : 0.021635 27 H s : 0.787392 s : 0.787392 pz : 0.014420 p : 0.060398 px : 0.031781 py : 0.014198 28 H s : 0.786638 s : 0.786638 pz : 0.030879 p : 0.060286 px : 0.013875 py : 0.015533 SPIN 0 C s : 0.008167 s : 0.008167 pz : 0.190415 p : 0.314696 px : 0.114716 py : 0.009564 dz2 : -0.001243 d : 0.004456 dxz : -0.000960 dyz : 0.005508 dx2y2 : -0.002028 dxy : 0.003179 f0 : -0.000170 f : -0.000701 f+1 : 0.000053 f-1 : -0.000047 f+2 : 0.000015 f-2 : -0.000224 f+3 : -0.000158 f-3 : -0.000169 1 H s : -0.009560 s : -0.009560 pz : 0.005791 p : 0.010579 px : 0.003326 py : 0.001462 2 C s : -0.000191 s : -0.000191 pz : 0.022159 p : 0.032269 px : 0.011233 py : -0.001123 dz2 : 0.018338 d : 0.042099 dxz : 0.000492 dyz : 0.008742 dx2y2 : 0.003581 dxy : 0.010946 f0 : 0.000144 f : 0.003363 f+1 : 0.000462 f-1 : 0.001736 f+2 : 0.000040 f-2 : 0.000149 f+3 : 0.000092 f-3 : 0.000740 3 C s : 0.000259 s : 0.000259 pz : 0.010613 p : 0.020820 px : 0.007847 py : 0.002360 dz2 : 0.004070 d : 0.009939 dxz : 0.000188 dyz : 0.002400 dx2y2 : 0.002884 dxy : 0.000397 f0 : -0.000023 f : 0.001085 f+1 : -0.000028 f-1 : 0.000861 f+2 : -0.000013 f-2 : 0.000051 f+3 : 0.000263 f-3 : -0.000025 4 O s : 0.000121 s : 0.000121 pz : 0.004067 p : 0.010145 px : 0.003840 py : 0.002238 dz2 : 0.000043 d : 0.001040 dxz : 0.000058 dyz : 0.000418 dx2y2 : 0.000356 dxy : 0.000166 f0 : 0.000021 f : 0.000100 f+1 : -0.000000 f-1 : 0.000003 f+2 : 0.000008 f-2 : 0.000023 f+3 : 0.000001 f-3 : 0.000044 5 N s : 0.000472 s : 0.000472 pz : 0.008245 p : 0.018407 px : 0.007305 py : 0.002857 dz2 : 0.001982 d : 0.002432 dxz : 0.000011 dyz : 0.000015 dx2y2 : 0.000149 dxy : 0.000275 f0 : 0.000061 f : 0.000151 f+1 : 0.000024 f-1 : 0.000044 f+2 : -0.000002 f-2 : 0.000015 f+3 : 0.000000 f-3 : 0.000009 6 H s : -0.000347 s : -0.000347 pz : 0.000297 p : 0.000697 px : 0.000021 py : 0.000380 7 H s : -0.000508 s : -0.000508 pz : 0.000377 p : 0.000959 px : 0.000487 py : 0.000095 8 C s : -0.003389 s : -0.003389 pz : -0.038061 p : -0.069416 px : -0.025248 py : -0.006108 dz2 : 0.017313 d : 0.080432 dxz : 0.005188 dyz : 0.029898 dx2y2 : 0.014628 dxy : 0.013404 f0 : 0.001549 f : 0.006941 f+1 : 0.001460 f-1 : 0.000523 f+2 : 0.000843 f-2 : 0.000180 f+3 : 0.002055 f-3 : 0.000331 9 C s : 0.007085 s : 0.007085 pz : 0.165413 p : 0.273805 px : 0.100865 py : 0.007527 dz2 : 0.012130 d : 0.011435 dxz : -0.000354 dyz : -0.001999 dx2y2 : 0.002348 dxy : -0.000690 f0 : -0.000316 f : 0.001141 f+1 : 0.000791 f-1 : 0.000928 f+2 : -0.000023 f-2 : -0.000157 f+3 : -0.000178 f-3 : 0.000097 10 C s : -0.000520 s : -0.000520 pz : 0.008198 p : 0.011292 px : 0.003681 py : -0.000587 dz2 : 0.010903 d : 0.030422 dxz : 0.002533 dyz : 0.007944 dx2y2 : 0.006349 dxy : 0.002693 f0 : 0.000350 f : 0.002622 f+1 : 0.001196 f-1 : 0.000290 f+2 : 0.000035 f-2 : 0.000109 f+3 : 0.000540 f-3 : 0.000102 11 N s : 0.003586 s : 0.003586 pz : 0.079014 p : 0.130422 px : 0.047502 py : 0.003906 dz2 : 0.003985 d : 0.011297 dxz : 0.000010 dyz : 0.004078 dx2y2 : 0.000150 dxy : 0.003074 f0 : 0.000023 f : 0.001390 f+1 : 0.000853 f-1 : 0.000255 f+2 : 0.000172 f-2 : -0.000009 f+3 : 0.000005 f-3 : 0.000090 12 C s : -0.000694 s : -0.000694 pz : -0.000825 p : -0.005865 px : -0.000863 py : -0.004177 dz2 : 0.003177 d : 0.018622 dxz : 0.000914 dyz : 0.008047 dx2y2 : 0.002109 dxy : 0.004375 f0 : 0.000512 f : 0.002079 f+1 : 0.000048 f-1 : 0.000062 f+2 : 0.000656 f-2 : 0.000031 f+3 : 0.000583 f-3 : 0.000187 13 H s : -0.000878 s : -0.000878 pz : 0.000322 p : 0.000468 px : 0.000113 py : 0.000033 14 H s : 0.001496 s : 0.001496 pz : -0.000954 p : -0.001881 px : -0.000683 py : -0.000244 15 H s : -0.008397 s : -0.008397 pz : 0.005525 p : 0.009530 px : 0.003644 py : 0.000361 16 C s : 0.000872 s : 0.000872 pz : 0.000582 p : 0.005578 px : 0.004142 py : 0.000854 dz2 : -0.000046 d : 0.000394 dxz : -0.000121 dyz : 0.000240 dx2y2 : -0.000060 dxy : 0.000382 f0 : -0.000010 f : -0.000061 f+1 : -0.000007 f-1 : -0.000004 f+2 : -0.000016 f-2 : -0.000007 f+3 : -0.000003 f-3 : -0.000014 17 H s : 0.007554 s : 0.007554 pz : 0.000108 p : 0.000125 px : 0.000004 py : 0.000013 18 H s : 0.000074 s : 0.000074 pz : -0.000037 p : -0.000148 px : -0.000032 py : -0.000079 19 C s : -0.000033 s : -0.000033 pz : 0.000278 p : -0.000133 px : -0.000164 py : -0.000246 dz2 : 0.000176 d : 0.000560 dxz : 0.000144 dyz : 0.000029 dx2y2 : 0.000152 dxy : 0.000058 f0 : 0.000004 f : 0.000087 f+1 : 0.000013 f-1 : 0.000015 f+2 : 0.000034 f-2 : 0.000002 f+3 : 0.000005 f-3 : 0.000015 20 C s : 0.000016 s : 0.000016 pz : 0.000108 p : 0.000412 px : 0.000062 py : 0.000242 dz2 : 0.000031 d : 0.000074 dxz : 0.000062 dyz : -0.000034 dx2y2 : -0.000024 dxy : 0.000039 f0 : -0.000004 f : -0.000002 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000003 f-2 : -0.000001 f+3 : -0.000006 f-3 : 0.000002 21 C s : -0.000006 s : -0.000006 pz : -0.000149 p : -0.000615 px : -0.000097 py : -0.000369 dz2 : 0.000024 d : 0.000058 dxz : 0.000008 dyz : 0.000015 dx2y2 : 0.000003 dxy : 0.000007 f0 : 0.000003 f : 0.000009 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000001 22 C s : 0.000012 s : 0.000012 pz : 0.000050 p : 0.000335 px : 0.000090 py : 0.000194 dz2 : 0.000018 d : -0.000080 dxz : 0.000014 dyz : -0.000006 dx2y2 : -0.000065 dxy : -0.000041 f0 : -0.000001 f : -0.000011 f+1 : -0.000002 f-1 : -0.000001 f+2 : -0.000001 f-2 : -0.000002 f+3 : -0.000002 f-3 : -0.000003 23 C s : -0.000053 s : -0.000053 pz : -0.000095 p : -0.000455 px : 0.000112 py : -0.000473 dz2 : 0.000089 d : 0.000678 dxz : 0.000097 dyz : 0.000046 dx2y2 : -0.000011 dxy : 0.000457 f0 : 0.000012 f : 0.000099 f+1 : 0.000020 f-1 : 0.000011 f+2 : 0.000007 f-2 : 0.000020 f+3 : 0.000004 f-3 : 0.000025 24 H s : 0.000066 s : 0.000066 pz : 0.000012 p : 0.000043 px : 0.000039 py : -0.000008 25 H s : 0.000341 s : 0.000341 pz : 0.000015 p : 0.000045 px : 0.000040 py : -0.000010 26 H s : 0.000118 s : 0.000118 pz : 0.000003 p : 0.000013 px : 0.000003 py : 0.000007 27 H s : 0.000031 s : 0.000031 pz : -0.000004 p : -0.000017 px : -0.000004 py : -0.000009 28 H s : 0.000039 s : 0.000039 pz : 0.000001 p : 0.000007 px : 0.000003 py : 0.000003 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.3811 6.0000 -0.3811 3.9357 3.7720 0.1637 1 H 0.8644 1.0000 0.1356 0.9934 0.9923 0.0011 2 C 5.7927 6.0000 0.2073 3.2785 3.2720 0.0065 3 C 5.8701 6.0000 0.1299 4.4726 4.4715 0.0011 4 O 8.4670 8.0000 -0.4670 2.0827 2.0825 0.0002 5 N 7.3757 7.0000 -0.3757 3.1003 3.0998 0.0005 6 H 0.7272 1.0000 0.2728 0.9352 0.9352 0.0000 7 H 0.7352 1.0000 0.2648 0.9538 0.9538 0.0000 8 C 6.0750 6.0000 -0.0750 3.8824 3.8726 0.0097 9 C 6.2508 6.0000 -0.2508 3.9213 3.7938 0.1275 10 C 6.2003 6.0000 -0.2003 3.9926 3.9909 0.0017 11 N 6.8557 7.0000 0.1443 3.3183 3.2944 0.0240 12 C 6.1326 6.0000 -0.1326 3.8426 3.8424 0.0001 13 H 0.8527 1.0000 0.1473 0.9869 0.9869 0.0000 14 H 0.8589 1.0000 0.1411 0.9607 0.9606 0.0000 15 H 0.8322 1.0000 0.1678 0.9667 0.9659 0.0008 16 C 5.8077 6.0000 0.1923 3.6525 3.6523 0.0002 17 H 0.8493 1.0000 0.1507 0.9650 0.9648 0.0003 18 H 0.8558 1.0000 0.1442 0.9652 0.9652 0.0000 19 C 6.2497 6.0000 -0.2497 3.9835 3.9835 0.0000 20 C 6.1499 6.0000 -0.1499 3.9264 3.9264 0.0000 21 C 6.1171 6.0000 -0.1171 3.9375 3.9375 0.0000 22 C 6.1181 6.0000 -0.1181 3.9261 3.9261 0.0000 23 C 6.2303 6.0000 -0.2303 3.9027 3.9026 0.0000 24 H 0.8638 1.0000 0.1362 0.9642 0.9642 0.0000 25 H 0.8833 1.0000 0.1167 0.9775 0.9775 0.0000 26 H 0.8534 1.0000 0.1466 0.9579 0.9579 0.0000 27 H 0.8746 1.0000 0.1254 0.9653 0.9653 0.0000 28 H 0.8753 1.0000 0.1247 0.9661 0.9661 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-H ) : 0.9807 B( 0-C , 2-C ) : 1.0811 B( 0-C , 8-C ) : 1.3813 B( 0-C , 9-C ) : 0.1319 B( 2-C , 3-C ) : 0.9711 B( 2-C , 4-O ) : -0.1728 B( 2-C , 5-N ) : -0.1005 B( 2-C , 10-C ) : 1.4682 B( 3-C , 4-O ) : 2.0417 B( 3-C , 5-N ) : 1.3354 B( 5-N , 6-H ) : 0.8945 B( 5-N , 7-H ) : 0.8829 B( 8-C , 9-C ) : 1.4818 B( 8-C , 14-H ) : 0.9641 B( 9-C , 11-N ) : 1.0670 B( 9-C , 15-H ) : 0.9582 B( 10-C , 11-N ) : 1.2421 B( 10-C , 13-H ) : 0.9627 B( 11-N , 12-C ) : 0.9266 B( 12-C , 16-C ) : 0.9467 B( 12-C , 17-H ) : 0.9443 B( 12-C , 18-H ) : 0.9245 B( 16-C , 19-C ) : 1.3520 B( 16-C , 23-C ) : 1.3185 B( 19-C , 20-C ) : 1.4151 B( 19-C , 25-H ) : 0.9881 B( 20-C , 21-C ) : 1.4113 B( 20-C , 26-H ) : 0.9675 B( 21-C , 22-C ) : 1.3950 B( 21-C , 27-H ) : 0.9651 B( 22-C , 23-C ) : 1.4212 B( 22-C , 28-H ) : 0.9720 B( 23-C , 24-H ) : 0.9863 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 12 sec Total time .... 72.118 sec Sum of individual times .... 71.126 sec ( 98.6%) Fock matrix formation .... 67.690 sec ( 93.9%) Split-RI-J .... 5.403 sec ( 8.0% of F) Chain of spheres X .... 53.890 sec ( 79.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.011 sec ( 5.9% of F) Basis function eval. .... 0.544 sec ( 13.6% of XC) Density eval. .... 1.306 sec ( 32.6% of XC) XC-Functional eval. .... 0.055 sec ( 1.4% of XC) XC-Potential eval. .... 1.858 sec ( 46.3% of XC) Diagonalization .... 0.180 sec ( 0.2%) Density matrix formation .... 0.053 sec ( 0.1%) Population analysis .... 0.201 sec ( 0.3%) Initial guess .... 0.225 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.186 sec ( 0.3%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.983 sec ( 1.4%) Grid generation .... 1.794 sec ( 2.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -686.731144621080 ------------------------- -------------------- *** 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 ... BNAHyl.gbw Electron density file ... BNAHyl.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 1.938202, 5.445338 -0.387218) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -3.73764 -3.25672 -0.43721 Nuclear contribution : 4.83358 6.67543 0.01097 ----------------------------------------- Total Dipole Moment : 1.09595 3.41871 -0.42623 ----------------------------------------- Magnitude (a.u.) : 3.61530 Magnitude (Debye) : 9.18936 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.044757 0.008312 0.007870 Rotational constants in MHz : 1341.766573 249.195888 235.946980 Dipole components along the rotational axes: x,y,z [a.u.] : 3.048459 -1.486395 -1.252163 x,y,z [Debye]: 7.748566 -3.778116 -3.182745 ************************************************************ * 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 ... 29 Basis set dimensions ... 574 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 ( 0.2 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 122.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.7 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.5 sec) IBatch 2 (of 2): done ( 11.9 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 3.7 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 0.8 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.3 sec) Calculating energy weighted overlap derivatives ... done ( 0.1 sec) Two electron integral derivatives (RI) ... done ( 172.4 sec) Exchange-correlation integral derivatives ... done ( 195.2 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 141.5 sec) XC Response fock operator R(S(x)) ... done ( 69.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 5.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.035658155172 CP-SCF ITERATION 2: 0.026998448362 CP-SCF ITERATION 3: 0.003593366785 CP-SCF ITERATION 4: 0.000372682036 CP-SCF ITERATION 5: 0.000119604269 CP-SCF ITERATION 6: 0.000019920073 CP-SCF ITERATION 7: 0.000003987199 CP-SCF ITERATION 8: 0.000000744757 CP-SCF ITERATION 9: 0.000000119511 CP-SCF ITERATION 10: 0.000000026203 CP-SCF ITERATION 11: 0.000000009864 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003762150004 CP-SCF ITERATION 2: 0.000530197228 CP-SCF ITERATION 3: 0.000168606986 CP-SCF ITERATION 4: 0.000105656432 CP-SCF ITERATION 5: 0.000012275212 CP-SCF ITERATION 6: 0.000002354642 CP-SCF ITERATION 7: 0.000000472560 CP-SCF ITERATION 8: 0.000000102321 CP-SCF ITERATION 9: 0.000000016980 CP-SCF ITERATION 10: 0.000000008590 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000768524265 CP-SCF ITERATION 2: 0.000127364705 CP-SCF ITERATION 3: 0.000007528065 CP-SCF ITERATION 4: 0.000000751869 CP-SCF ITERATION 5: 0.000000075358 CP-SCF ITERATION 6: 0.000000021895 CP-SCF ITERATION 7: 0.000000009674 ... done ( 1454.1 sec) Forming perturbed density Hessian contributions ... done ( 0.6 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 ( 3.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 721.5 sec) Exchange-correlation Hessian ... done ( 58.6 sec) Dipol derivatives ... done ( 7.1 sec) Total SCF Hessian time: 0 days 0 hours 50 min 5 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1167.9 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: -31.70 cm**-1 ***imaginary mode*** 7: -24.40 cm**-1 ***imaginary mode*** 8: 8.28 cm**-1 9: 59.33 cm**-1 10: 74.85 cm**-1 11: 135.53 cm**-1 12: 159.93 cm**-1 13: 167.00 cm**-1 14: 223.33 cm**-1 15: 276.79 cm**-1 16: 349.85 cm**-1 17: 351.94 cm**-1 18: 382.93 cm**-1 19: 406.72 cm**-1 20: 414.26 cm**-1 21: 460.65 cm**-1 22: 492.59 cm**-1 23: 514.57 cm**-1 24: 550.28 cm**-1 25: 591.81 cm**-1 26: 609.78 cm**-1 27: 622.67 cm**-1 28: 632.62 cm**-1 29: 638.01 cm**-1 30: 664.10 cm**-1 31: 707.18 cm**-1 32: 730.40 cm**-1 33: 754.80 cm**-1 34: 767.55 cm**-1 35: 819.18 cm**-1 36: 848.56 cm**-1 37: 888.55 cm**-1 38: 897.04 cm**-1 39: 918.56 cm**-1 40: 932.45 cm**-1 41: 963.66 cm**-1 42: 965.31 cm**-1 43: 988.73 cm**-1 44: 1009.67 cm**-1 45: 1019.20 cm**-1 46: 1039.80 cm**-1 47: 1049.08 cm**-1 48: 1076.01 cm**-1 49: 1096.29 cm**-1 50: 1104.09 cm**-1 51: 1110.34 cm**-1 52: 1157.02 cm**-1 53: 1179.75 cm**-1 54: 1209.91 cm**-1 55: 1216.72 cm**-1 56: 1232.07 cm**-1 57: 1311.20 cm**-1 58: 1319.97 cm**-1 59: 1345.84 cm**-1 60: 1357.83 cm**-1 61: 1382.74 cm**-1 62: 1384.70 cm**-1 63: 1428.89 cm**-1 64: 1446.65 cm**-1 65: 1450.06 cm**-1 66: 1475.80 cm**-1 67: 1519.10 cm**-1 68: 1527.10 cm**-1 69: 1578.33 cm**-1 70: 1615.92 cm**-1 71: 1632.85 cm**-1 72: 1650.68 cm**-1 73: 1656.37 cm**-1 74: 3030.34 cm**-1 75: 3096.27 cm**-1 76: 3165.68 cm**-1 77: 3169.73 cm**-1 78: 3177.90 cm**-1 79: 3184.72 cm**-1 80: 3185.42 cm**-1 81: 3195.72 cm**-1 82: 3204.50 cm**-1 83: 3230.57 cm**-1 84: 3248.78 cm**-1 85: 3593.40 cm**-1 86: 3719.37 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 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 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.001278 -0.009937 0.024265 0.176975 -0.010702 0.156069 1 0.017531 -0.023704 0.046588 0.031814 0.003648 -0.031087 2 0.055650 0.020626 0.001967 -0.162110 -0.024853 -0.213820 3 0.008583 -0.017977 0.057176 0.274476 -0.021008 0.234701 4 0.014738 -0.021295 0.041103 0.011956 0.006808 -0.045332 5 0.082026 -0.004823 -0.044502 -0.241213 -0.036113 -0.318973 6 0.011588 0.030087 0.017357 0.050378 0.004095 0.134448 7 -0.007949 -0.001520 0.045397 0.025355 0.014864 -0.024008 8 0.013518 0.009160 0.002287 -0.030407 -0.021917 -0.181686 9 0.029830 0.055123 0.072340 0.021055 -0.017342 0.009809 10 -0.027934 0.042310 0.010884 0.002276 0.005256 0.001251 11 0.001569 -0.052250 -0.057337 0.022725 -0.001980 -0.014766 12 -0.005991 -0.056396 0.250291 -0.030392 -0.042704 -0.032910 13 -0.005887 0.091560 -0.088385 0.039899 0.024570 0.039730 14 0.047836 -0.028495 -0.230421 0.124587 0.076449 0.120742 15 0.068376 0.181249 -0.053971 0.071803 0.106969 -0.130281 16 -0.046153 0.069790 0.036441 -0.041791 -0.121371 0.015771 17 -0.043241 -0.110195 0.048837 -0.045152 -0.162977 0.077925 18 0.232469 0.486911 -0.438773 0.164611 -0.462465 0.018056 19 -0.175657 -0.141416 0.331427 -0.114869 0.332990 -0.138045 20 -0.210411 -0.325102 0.411651 -0.139380 0.436901 -0.193166 21 0.173544 0.332344 -0.155852 0.034818 -0.413062 -0.116754 22 -0.119582 0.021316 0.086411 -0.019126 0.239364 -0.052441 23 -0.157607 -0.310536 0.174066 -0.004180 0.403012 0.098873 24 -0.011408 -0.024087 -0.025583 0.173417 -0.018782 -0.056800 25 0.045694 -0.046421 0.050893 0.068217 -0.010152 0.001684 26 0.055301 0.057568 0.064629 -0.174851 0.001676 0.064030 27 -0.019893 -0.014290 -0.061262 0.042703 -0.012336 -0.179219 28 0.048821 -0.050043 0.058482 0.090621 -0.015586 0.023351 29 0.020916 0.091006 0.116493 -0.073229 0.020314 0.225888 30 -0.000998 0.029561 -0.009603 -0.069591 0.013063 0.083258 31 -0.002797 -0.004142 0.050215 0.047721 0.009387 -0.016162 32 -0.016985 0.049692 0.049842 0.051269 -0.008733 -0.115789 33 -0.017800 0.004839 -0.049301 -0.069778 0.010095 -0.020099 34 0.024662 -0.025563 0.053567 0.081950 -0.001310 -0.002451 35 -0.010981 0.099763 0.098736 0.036958 0.013576 0.025072 36 -0.031616 0.022819 -0.019419 -0.093119 0.019004 0.009357 37 0.031999 -0.033123 0.050624 0.085979 -0.006038 -0.007815 38 -0.041171 0.129565 0.065371 0.030393 0.034085 -0.011695 39 -0.002691 0.041691 0.008982 -0.174797 0.031133 0.097182 40 -0.024161 0.002410 0.059509 0.028759 0.027486 -0.021051 41 -0.049050 0.044559 0.044542 0.142038 0.000019 -0.139580 42 -0.014142 -0.043794 -0.036039 0.270478 -0.034743 -0.147394 43 0.066279 -0.062631 0.049433 0.078729 -0.020459 0.014313 44 0.082266 0.059774 0.074177 -0.266922 0.006755 0.175833 45 -0.028895 -0.026463 -0.099585 0.031679 -0.020869 -0.373245 46 0.068774 -0.068524 0.066600 0.117057 -0.026998 0.058248 47 0.018732 0.123050 0.165423 -0.077482 0.041963 0.480927 48 -0.023898 -0.010225 -0.024562 -0.086504 0.012155 0.024098 49 0.021043 -0.022090 0.003854 0.047865 0.000148 -0.032612 50 -0.026444 0.045525 0.015704 0.020456 0.017951 0.002791 51 -0.051807 0.097528 0.020660 -0.086024 0.036844 -0.005764 52 0.056378 -0.071058 0.067651 0.099756 -0.022894 0.020707 53 -0.050850 0.147721 0.063200 0.027243 0.041109 -0.022500 54 -0.025155 -0.014004 -0.026023 -0.095690 0.012805 0.032067 55 0.008652 -0.005028 0.057371 0.075902 0.009689 -0.006367 56 -0.070335 0.204464 0.080692 0.024790 0.056512 -0.040820 57 0.066087 0.011168 0.037685 -0.048460 0.023167 0.017619 58 -0.155572 0.020000 -0.028433 0.031915 -0.005815 -0.028366 59 0.075334 -0.025575 -0.016128 -0.004775 0.012981 0.005802 60 0.083148 -0.025796 0.038910 -0.006004 0.013339 0.002829 61 -0.186335 0.037839 -0.087689 -0.090365 0.003949 0.008452 62 0.094220 -0.108425 -0.059915 0.010051 -0.005491 -0.004505 63 0.006886 -0.083116 -0.023149 -0.004046 -0.007241 -0.003344 64 -0.040230 0.013573 -0.115171 -0.197445 0.020001 0.041180 65 0.009065 -0.120342 -0.071974 0.052942 -0.019495 -0.019551 66 -0.084840 -0.103388 -0.086624 -0.049852 -0.017367 0.012135 67 0.137185 -0.029757 -0.081834 -0.170523 0.024752 0.021766 68 -0.096010 -0.048119 -0.041305 0.072031 -0.013879 -0.014361 69 -0.099758 -0.067015 -0.087217 -0.091097 -0.007293 0.027739 70 0.168166 -0.047969 -0.022487 -0.046739 0.014562 -0.017936 71 -0.113433 0.034625 0.002346 0.055755 0.005047 -0.002003 72 -0.174110 -0.082254 -0.136359 -0.122100 -0.015369 0.037292 73 0.310360 -0.082440 0.002442 -0.038066 0.018727 -0.024345 74 -0.196819 0.090511 0.026382 0.079475 0.008937 -0.005130 75 0.124129 0.057332 0.087281 -0.044198 0.039358 0.017617 76 -0.271855 0.039709 -0.008996 0.103706 -0.017472 -0.042111 77 0.140653 -0.016541 -0.005819 -0.030781 0.023301 0.011118 78 0.154436 -0.008371 0.088876 0.028463 0.021869 -0.006983 79 -0.326288 0.071344 -0.113222 -0.107237 -0.000680 0.017573 80 0.173825 -0.163936 -0.084520 -0.007692 -0.009375 -0.004158 81 0.019199 -0.112469 -0.021985 0.034043 -0.015529 -0.020252 82 -0.064482 0.029136 -0.162468 -0.302363 0.028702 0.079783 83 0.022685 -0.185735 -0.105538 0.072080 -0.034625 -0.034260 84 -0.146327 -0.147985 -0.135970 -0.050414 -0.033521 0.009578 85 0.257633 -0.050974 -0.102629 -0.252017 0.036790 0.041899 86 -0.166584 -0.055815 -0.050843 0.104493 -0.024590 -0.023398 12 13 14 15 16 17 0 0.072804 0.079121 0.030666 0.080600 0.042567 0.061396 1 -0.069113 -0.025534 0.048775 -0.095930 0.016645 0.033164 2 0.050704 -0.072230 0.090932 -0.019322 -0.174358 0.019363 3 0.087650 0.212434 0.014221 0.184619 0.022958 0.090286 4 -0.075165 -0.052063 0.047782 -0.122475 0.027584 0.022922 5 0.087731 -0.205466 0.203156 -0.000806 -0.286345 0.085939 6 0.082730 -0.074675 0.061594 -0.027369 -0.071199 0.012749 7 -0.085193 -0.013231 -0.015782 -0.139313 0.095772 -0.032406 8 0.014721 0.109857 -0.034683 0.043135 0.091492 -0.021030 9 0.032865 -0.025756 0.040543 -0.063564 0.004103 -0.011144 10 0.054263 -0.005716 0.025611 -0.104043 0.052532 -0.052554 11 0.014731 0.026127 -0.003434 0.006491 0.102565 -0.005322 12 -0.080885 -0.034686 -0.009925 -0.173050 0.144825 -0.074014 13 0.086091 -0.014729 0.044484 -0.081411 -0.003154 -0.036099 14 -0.064263 -0.066453 0.000781 -0.129258 0.069006 -0.047450 15 0.107364 0.097941 0.029380 0.051716 0.121568 0.019531 16 0.166531 0.020120 0.066258 0.013328 0.036485 0.005060 17 0.071414 -0.021070 0.034204 0.047995 0.032408 0.029231 18 -0.021910 0.088371 -0.019389 0.113157 0.146484 0.073807 19 0.305805 0.069823 0.102938 0.019933 0.069363 -0.017535 20 0.329171 0.125202 0.082274 0.168263 0.178229 0.042882 21 -0.149019 0.065596 -0.091500 -0.027964 0.194041 -0.056462 22 0.432230 0.116341 0.160654 0.184731 0.079164 0.105953 23 0.295859 -0.032029 0.159739 0.061907 -0.102877 0.081749 24 0.042017 0.049643 0.057333 -0.002734 -0.129052 0.018164 25 -0.026331 0.009978 0.096531 0.036210 -0.010481 0.093963 26 0.076210 -0.043620 0.020340 0.042648 0.067141 0.052171 27 0.039129 -0.078782 0.055965 -0.070851 -0.046921 -0.011743 28 -0.019043 0.032665 0.098463 0.046988 -0.032630 0.085463 29 0.052852 0.082713 -0.085133 -0.005906 -0.026717 -0.047036 30 0.084025 -0.180401 0.050011 -0.077844 -0.104400 -0.057129 31 -0.092612 0.003075 -0.012412 -0.106628 0.080518 -0.000264 32 0.002776 0.207232 -0.108025 0.005153 0.075848 -0.036810 33 0.052229 -0.126116 -0.015319 0.007068 0.191724 -0.036115 34 -0.052663 0.023546 0.027575 0.004912 -0.039860 0.019526 35 -0.003412 0.124589 -0.078694 -0.138731 -0.294428 -0.073007 36 -0.060695 -0.003527 -0.055182 -0.035339 0.041596 0.055902 37 -0.025069 0.011853 0.015615 0.047973 -0.059763 -0.037051 38 -0.097024 -0.109186 -0.085477 -0.047991 -0.053146 0.161247 39 0.077462 -0.281270 0.066646 -0.185684 -0.258822 -0.116199 40 -0.105641 -0.004737 -0.039152 -0.153487 0.119039 -0.009625 41 -0.001731 0.312296 -0.165093 0.059163 0.314243 0.014928 42 0.025172 0.130350 0.075992 -0.002150 -0.309230 -0.001335 43 -0.003200 0.014885 0.135821 0.115620 0.002189 0.145440 44 0.121463 -0.124438 0.045617 0.135047 0.274152 0.131843 45 0.015555 -0.108918 0.083329 -0.140293 -0.197523 -0.065928 46 0.001066 0.051315 0.151647 0.089883 -0.016335 0.160260 47 0.071870 0.112523 -0.167494 0.063707 0.179218 -0.026300 48 -0.093244 0.054570 0.021631 0.053814 -0.003511 -0.008796 49 0.037486 -0.114591 -0.132280 0.121265 -0.002921 -0.040754 50 -0.111031 -0.068380 0.087789 0.149157 -0.002592 -0.049079 51 -0.090454 -0.047989 -0.230128 -0.257749 0.004515 0.414041 52 0.043712 0.222232 0.084683 0.023646 -0.213604 -0.342152 53 -0.121690 -0.176454 -0.122470 -0.059758 -0.007098 0.288320 54 -0.107113 0.080645 0.072099 0.063682 0.026296 -0.075713 55 -0.136777 -0.031558 0.002173 0.028758 -0.020464 0.207363 56 -0.136309 -0.261807 -0.268701 -0.200331 0.003470 0.561532 57 -0.128572 0.009192 0.022035 0.150104 -0.040398 -0.021289 58 0.027057 -0.112262 -0.170592 0.131512 -0.016429 -0.042751 59 -0.066747 -0.019753 0.114938 0.064383 0.030478 -0.037618 60 -0.076962 -0.018056 -0.054544 0.149425 -0.047443 -0.023461 61 -0.032203 0.012898 -0.039784 0.044751 -0.024097 -0.003941 62 0.031570 0.012273 0.019088 -0.064203 0.026689 0.011852 63 0.000528 0.018366 -0.147104 0.057206 -0.073327 0.016616 64 -0.075962 0.123345 0.101572 -0.016599 -0.014884 0.012619 65 0.078115 -0.016431 -0.070414 -0.077507 0.012587 0.021435 66 0.006221 0.100623 -0.071885 -0.041315 -0.048305 0.039306 67 -0.014685 0.063541 -0.041166 -0.002889 -0.028306 0.011848 68 0.000536 -0.039738 0.009610 0.020129 -0.000253 -0.003138 69 -0.049102 0.121558 0.015474 -0.012190 -0.030968 0.018527 70 0.045670 -0.064119 -0.182484 0.088074 -0.037787 -0.021396 71 -0.098364 -0.067573 0.107669 0.144031 0.007738 -0.051803 72 -0.036197 0.177866 0.028672 -0.091178 -0.041892 0.065174 73 0.073623 -0.078432 -0.238749 0.103467 -0.062207 -0.044387 74 -0.144120 -0.113207 0.158815 0.211318 0.049456 -0.075427 75 -0.186536 -0.034514 0.046526 0.257070 -0.058678 -0.038987 76 0.034824 -0.168499 -0.228900 0.220530 -0.042411 -0.089189 77 -0.090735 -0.013950 0.145555 0.069685 0.033229 -0.026136 78 -0.091232 -0.080910 -0.059247 0.221538 -0.026020 -0.053136 79 -0.060722 0.040566 -0.003200 0.045871 -0.038290 -0.010117 80 0.078230 0.048154 -0.016700 -0.141008 0.019327 0.049926 81 0.056202 -0.018262 -0.247521 0.042303 -0.078082 0.027927 82 -0.149306 0.246775 0.292419 -0.069395 -0.001243 0.014985 83 0.168155 -0.017523 -0.187449 -0.157912 0.010790 0.053188 84 0.061556 0.140530 -0.093742 -0.153378 -0.031843 0.080086 85 -0.023631 0.130931 -0.000385 -0.060509 -0.022305 0.016624 86 0.024270 -0.052412 -0.014480 0.002716 0.003574 0.009406 18 19 20 21 22 23 0 0.131358 0.006657 -0.043424 -0.017657 0.059199 -0.015184 1 0.102928 0.000560 0.012022 -0.049387 -0.137028 0.020549 2 -0.000303 -0.003632 0.017506 -0.024584 0.090347 0.041259 3 0.266210 0.001419 0.082518 -0.032188 0.161691 0.051899 4 0.069785 0.001316 -0.009708 -0.045609 -0.158602 0.007578 5 -0.044241 0.006057 -0.171609 -0.031182 0.051582 -0.039655 6 -0.087483 0.005362 -0.109960 0.009535 0.014408 -0.051432 7 0.042770 -0.000882 0.033824 -0.011597 -0.083160 0.012649 8 0.084354 -0.007749 0.138989 0.010742 0.108514 0.052415 9 -0.122189 0.000951 -0.040468 -0.011297 0.053005 0.019345 10 0.027139 0.002720 -0.007476 -0.005910 0.169420 0.007430 11 -0.019912 -0.004925 0.088913 0.008195 0.004998 -0.027339 12 -0.143156 -0.000448 -0.003743 -0.015249 0.105460 0.037046 13 0.015000 0.003695 -0.038965 -0.006600 0.169992 0.001984 14 -0.132100 -0.000480 -0.009207 -0.009178 0.037255 -0.015029 15 -0.159146 -0.008413 0.088694 -0.001956 -0.088420 -0.020003 16 -0.103780 -0.002445 0.013285 -0.013667 0.010017 0.003431 17 -0.138773 -0.006102 0.045895 0.003410 -0.102448 -0.026064 18 -0.368255 -0.009039 0.012905 -0.038666 -0.486728 0.262848 19 -0.000244 -0.006885 0.125206 0.020873 0.187733 -0.272203 20 -0.134426 -0.022056 0.298675 0.057247 -0.147186 -0.480030 21 0.105461 -0.014036 0.265886 0.071526 0.121733 -0.479689 22 -0.446707 -0.009406 -0.003741 -0.061649 -0.427813 0.249038 23 -0.328369 0.006615 -0.209318 -0.078275 -0.148915 0.514907 24 0.123615 -0.006089 0.082868 -0.034790 0.069103 0.043536 25 0.072605 0.001518 -0.014620 -0.032953 -0.019449 -0.009721 26 0.074990 0.013547 -0.152514 -0.004869 0.015335 -0.028514 27 0.142961 0.011338 -0.131542 0.012047 -0.106265 -0.030023 28 0.060772 -0.000838 0.021590 -0.032763 0.019915 0.006072 29 0.159044 -0.005102 0.107771 0.001890 -0.036076 0.061682 30 0.084662 -0.005117 0.100365 0.040586 -0.069871 -0.016751 31 0.006380 0.000538 0.002784 -0.012899 -0.091385 0.004747 32 0.078395 0.014903 -0.170610 0.023730 0.001561 0.012183 33 0.195881 0.006305 -0.007136 0.046388 -0.070348 0.026037 34 -0.044687 -0.003169 0.010250 0.030923 -0.033054 -0.026267 35 -0.026771 -0.001680 -0.033575 0.012213 -0.098640 -0.039846 36 0.049910 0.004637 0.018375 -0.076085 -0.056492 0.000049 37 -0.032523 0.001248 -0.007380 0.089808 -0.052845 -0.025177 38 -0.030604 -0.009135 0.013544 0.023969 0.025397 -0.008676 39 0.159397 -0.022173 0.333733 0.021424 -0.134061 0.019815 40 0.066631 0.002452 -0.003494 -0.023122 -0.193311 -0.006184 41 0.080760 0.037116 -0.446407 0.030840 -0.075692 -0.048864 42 0.061876 -0.021799 0.254447 -0.053252 0.189295 0.097058 43 0.006312 0.002008 -0.039244 -0.031096 0.098091 -0.031765 44 0.064025 0.031056 -0.365699 0.018506 0.024169 -0.111675 45 0.067447 0.010062 -0.155970 0.012046 -0.155582 -0.020202 46 0.108254 -0.000316 0.024526 -0.090420 0.105693 0.023161 47 0.232944 -0.003662 0.140542 0.047737 -0.030920 0.034111 48 0.004178 0.002119 0.002071 -0.143442 -0.029947 -0.011822 49 -0.002639 0.002389 -0.002193 0.217838 -0.008639 0.023042 50 -0.012325 0.002439 -0.004729 -0.135731 0.021644 -0.007385 51 -0.011480 -0.009218 0.068158 0.083946 0.006489 0.001700 52 -0.011384 0.012054 -0.087338 0.016996 -0.202176 -0.065057 53 -0.042525 -0.013563 0.042508 0.060683 0.077300 0.003480 54 0.030267 0.011791 -0.003872 -0.258724 -0.080104 -0.020257 55 -0.109007 -0.007582 0.049154 0.026244 0.039330 -0.025575 56 -0.072376 -0.026398 0.094577 0.210328 0.141299 0.019090 57 -0.036013 0.084033 -0.000848 0.029571 0.014716 0.001161 58 -0.008440 -0.161238 -0.014843 -0.049403 -0.003738 0.003779 59 0.016822 0.097741 0.008662 -0.007214 -0.016370 0.003344 60 -0.038205 -0.082539 -0.014680 0.066409 0.022408 0.006452 61 -0.018182 0.160317 0.009938 -0.096821 -0.003160 -0.009686 62 0.026834 -0.091570 -0.000439 0.043717 -0.028731 0.002118 63 -0.058652 -0.006193 -0.011297 -0.038610 0.054286 -0.004373 64 -0.012043 -0.001284 -0.002616 0.168226 0.011803 0.011987 65 0.016852 0.000808 0.005654 -0.098354 -0.022692 -0.011173 66 -0.035196 0.078371 0.000349 0.072569 0.022695 0.004411 67 -0.017137 -0.164122 -0.014661 -0.079379 0.018557 -0.009381 68 -0.005519 0.093918 0.006485 0.067485 0.009481 0.005468 69 -0.021139 -0.083585 -0.011240 0.030135 0.016434 0.000699 70 -0.032436 0.158468 0.005968 -0.031956 0.023325 0.005699 71 -0.005491 -0.091301 -0.011146 0.021762 0.023388 0.005570 72 -0.028898 -0.192606 -0.017270 0.171082 0.042191 0.011273 73 -0.049185 0.362471 0.015881 -0.247786 0.017107 -0.018804 74 0.023028 -0.208007 -0.015861 0.117924 0.002094 0.022348 75 -0.064920 0.183791 0.000247 0.153612 0.059918 0.019396 76 -0.028256 -0.357610 -0.038083 -0.252614 0.018080 -0.016239 77 0.013291 0.209001 0.017954 0.115397 -0.007661 0.017633 78 -0.021862 -0.181403 -0.019481 0.148758 0.004396 0.021571 79 -0.031395 0.364309 0.021336 -0.300348 -0.001552 -0.034845 80 0.023624 -0.213150 -0.008096 0.182552 -0.010722 0.014115 81 -0.060114 -0.016115 -0.010452 -0.104641 0.055531 -0.006876 82 -0.002747 0.016932 -0.002498 0.294587 0.006988 0.016227 83 0.020396 -0.011423 0.008050 -0.174741 -0.023312 -0.014500 84 -0.015491 0.177238 0.014973 0.176889 -0.011205 0.012248 85 -0.001432 -0.353155 -0.026707 -0.308576 -0.004132 -0.039827 86 -0.004397 0.205704 0.016656 0.196859 0.005975 0.020552 24 25 26 27 28 29 0 -0.029817 -0.015009 0.040125 0.013769 0.005258 0.070410 1 -0.202819 -0.000926 -0.052995 0.003176 0.037112 0.109050 2 0.013250 0.015649 -0.085295 -0.009383 -0.000888 0.028945 3 -0.007754 -0.220362 0.235753 -0.022935 -0.542334 0.239521 4 -0.206253 0.037314 -0.085537 0.014039 0.146887 0.085715 5 -0.017172 0.269290 -0.429087 -0.075476 0.456757 -0.430848 6 0.074846 -0.000372 -0.033505 0.032835 0.110110 0.000723 7 -0.059467 0.001811 0.045572 0.037961 0.068360 0.086241 8 0.084056 0.003442 0.145413 0.027198 -0.032791 0.026775 9 0.058055 -0.002607 0.020166 0.052877 0.116323 0.065421 10 0.014917 0.002265 0.035667 0.005192 -0.009251 0.013285 11 0.017163 0.005441 0.103744 0.044306 0.046457 0.053833 12 -0.041028 0.001067 -0.034041 -0.046031 -0.091210 -0.044956 13 0.043603 -0.001349 0.022756 0.026851 0.050204 0.040494 14 -0.062736 -0.006143 -0.091720 -0.056188 -0.087542 -0.054851 15 -0.021988 0.000717 0.029503 0.022152 0.036562 0.033029 16 -0.062248 -0.003376 -0.074800 -0.053914 -0.093831 -0.045387 17 0.010307 -0.001684 0.031288 0.043491 0.088059 0.051209 18 -0.103874 0.011984 0.009979 -0.074403 -0.166296 -0.111386 19 -0.096602 -0.015638 -0.158542 -0.044505 -0.037552 -0.010835 20 -0.226378 -0.023872 -0.261394 -0.069452 -0.035435 -0.049890 21 -0.107381 -0.018621 -0.122549 0.009533 0.078703 0.036651 22 -0.206024 0.003353 -0.167598 -0.185808 -0.352556 -0.206716 23 0.227565 0.023336 0.319996 0.145926 0.187406 0.148769 24 -0.062852 0.045552 -0.113012 -0.008386 0.072291 0.056977 25 -0.027853 -0.009776 -0.014706 -0.029687 -0.078272 -0.095968 26 -0.049141 -0.062191 0.081030 0.023292 -0.056707 0.159530 27 -0.094267 0.052446 0.070528 -0.009406 -0.113863 0.037470 28 -0.002785 -0.010934 -0.032605 -0.025686 -0.035496 -0.095442 29 -0.068657 -0.066665 -0.127311 -0.039492 0.098171 -0.120841 30 0.052977 0.002685 0.108256 -0.002031 -0.053930 -0.102577 31 -0.009104 0.001779 0.035807 0.053530 0.104339 0.097540 32 0.052739 0.006345 -0.054403 -0.022200 0.018294 -0.134242 33 0.039944 -0.002469 0.007910 -0.030758 0.039799 -0.175328 34 0.167636 0.005221 0.064374 0.018890 0.003323 -0.088323 35 -0.004598 0.011054 0.031741 0.021370 -0.077794 0.063196 36 0.214393 -0.007974 -0.113901 0.010680 -0.037428 0.079024 37 0.189036 0.007658 0.087943 -0.004458 0.000403 -0.134468 38 -0.030950 0.000964 0.061384 0.013884 0.001920 -0.079201 39 -0.036106 -0.011437 0.179926 0.008617 -0.140242 0.010394 40 -0.130471 0.001497 -0.007231 0.043831 0.111117 0.129476 41 -0.033988 0.022106 -0.202735 -0.050056 0.126769 -0.217214 42 0.042821 -0.115230 -0.124210 -0.006944 0.037025 0.051745 43 0.106313 0.021342 0.014197 -0.015330 -0.081858 -0.124235 44 -0.002746 0.146505 0.127650 0.038274 -0.023342 0.130943 45 -0.063071 -0.546409 -0.005523 -0.035881 0.107136 -0.199731 46 -0.142622 0.096318 -0.082389 -0.020272 -0.067496 0.106501 47 -0.004399 0.718194 0.020176 -0.006260 -0.197843 0.066371 48 0.153688 -0.003234 -0.070198 0.020337 -0.034926 0.047864 49 0.032872 -0.006330 -0.088985 0.078936 -0.026352 0.059481 50 -0.072714 0.003288 0.036668 0.096303 0.004831 -0.047436 51 0.335918 -0.016175 -0.156081 0.029152 -0.090695 0.056996 52 0.184707 0.025581 0.131927 -0.029896 -0.001974 -0.072394 53 -0.020331 -0.004404 0.044309 0.024251 -0.002287 -0.101621 54 0.222643 -0.005948 -0.095620 0.001606 -0.018246 0.101491 55 0.278164 -0.002218 0.040837 0.025220 -0.017136 -0.122684 56 0.034136 -0.010635 -0.007501 0.053960 -0.039601 -0.097082 57 0.003253 0.000158 0.003805 -0.173238 0.007517 0.036280 58 0.044748 -0.005430 -0.090307 0.058039 -0.032874 0.094537 59 0.064981 -0.003671 -0.077304 0.238704 -0.044805 0.003720 60 -0.025014 -0.000930 -0.009216 -0.244399 0.012922 0.089130 61 0.051109 0.000514 0.008902 -0.192663 0.006260 0.028798 62 0.109138 -0.003963 -0.059923 -0.097203 -0.015894 0.079463 63 -0.182063 0.007306 0.117927 -0.031075 0.042887 -0.096247 64 -0.046626 -0.001129 -0.006796 -0.064142 0.010245 0.043939 65 0.085161 0.000530 0.008595 -0.111906 0.002156 -0.001304 66 -0.073361 0.000150 -0.001184 0.183791 -0.012218 -0.033692 67 -0.056197 0.004302 0.070768 -0.070766 0.024615 -0.055380 68 -0.043084 0.001914 0.045769 -0.267929 0.041441 0.034785 69 -0.048443 0.000777 -0.000112 0.226714 -0.018597 -0.060047 70 -0.084136 -0.001064 -0.025403 0.172907 -0.011133 0.010632 71 -0.090087 0.002486 0.031506 0.078742 0.009957 -0.045240 72 -0.156046 0.001635 0.044671 0.120829 0.013657 -0.060237 73 -0.065450 0.006688 0.060590 0.157388 0.001224 -0.081312 74 0.006816 -0.007226 -0.114984 0.205119 -0.038013 0.060570 75 -0.160430 -0.000068 0.002150 -0.035076 0.011878 0.033713 76 -0.039944 0.003686 0.030531 0.109951 -0.006335 -0.041055 77 0.036577 -0.007216 -0.124347 0.266696 -0.053446 0.056015 78 0.063218 -0.010932 -0.168689 -0.110979 -0.043982 0.233134 79 0.044371 0.010628 0.143252 -0.226123 0.034419 -0.140125 80 0.020901 -0.004526 -0.040285 -0.201318 0.013088 0.115229 81 -0.183639 0.005684 0.096930 0.037905 0.032249 -0.083715 82 -0.060381 0.001710 0.018040 0.145570 0.002011 -0.057855 83 0.070665 -0.001553 -0.026962 0.232101 -0.031924 -0.047748 84 0.062108 -0.007447 -0.110808 0.065253 -0.040303 0.109580 85 0.040150 0.011172 0.168966 -0.179745 0.039506 -0.182452 86 -0.031451 -0.003662 -0.034086 -0.267228 0.025080 0.138432 30 31 32 33 34 35 0 0.133057 0.003089 0.072915 0.032549 0.064775 -0.007340 1 -0.031255 0.002307 -0.006815 -0.050610 -0.000117 0.037490 2 -0.139500 -0.001342 0.069445 0.046375 -0.106457 -0.007078 3 -0.487761 -0.008303 -0.027926 0.001870 -0.164265 -0.005039 4 0.082288 0.004734 0.016525 -0.043319 0.043575 0.037886 5 0.671377 0.003045 -0.050904 -0.026060 0.163014 -0.036034 6 -0.068977 -0.000781 0.009950 0.028003 -0.158298 -0.029416 7 -0.001458 0.002158 0.044698 0.025019 0.025911 -0.004449 8 0.070446 0.001197 0.001410 0.010658 0.202546 0.006173 9 -0.082592 -0.000486 -0.077550 -0.056556 0.298873 0.021250 10 0.044581 0.000096 -0.030576 -0.021593 -0.185116 -0.000042 11 0.063102 -0.000132 -0.051533 -0.030272 -0.367142 -0.005279 12 0.043819 0.000188 0.009253 0.001737 -0.078095 0.000048 13 -0.015628 0.000437 -0.054760 -0.040742 0.040727 0.009023 14 -0.009253 -0.000196 0.035447 0.017844 0.117922 0.002229 15 0.003067 0.000038 -0.049539 -0.036305 -0.052193 0.006035 16 0.013820 0.000139 0.053476 0.028985 0.054431 -0.000340 17 -0.042106 0.000111 -0.065336 -0.044892 0.065376 0.008778 18 0.089764 0.000129 0.105383 0.084532 -0.218646 -0.029452 19 -0.045366 0.000036 0.031593 0.005482 0.172228 0.010053 20 -0.098498 -0.000040 0.096565 0.060334 0.183992 -0.011979 21 -0.068552 -0.000352 -0.049640 -0.043021 0.041487 0.010926 22 0.090738 0.000615 0.273776 0.188869 -0.002663 -0.041766 23 0.017832 0.000341 -0.205313 -0.136791 -0.045329 0.027794 24 0.003513 0.003540 0.148610 0.067421 -0.026278 0.005914 25 0.000152 -0.005034 -0.185918 -0.075696 0.007217 -0.029615 26 0.030821 0.005011 0.135336 0.057061 0.021309 0.001000 27 -0.005818 0.000818 -0.030746 -0.044887 0.026380 0.035265 28 0.004184 -0.004069 -0.109430 -0.037993 -0.010723 -0.014190 29 -0.001281 -0.000505 0.000771 -0.023376 -0.020616 0.036460 30 0.025144 -0.004031 -0.055993 -0.002345 -0.059748 0.009915 31 -0.022015 0.001449 0.087762 0.065228 0.012753 -0.025353 32 -0.052643 -0.004056 -0.062388 -0.020572 0.053520 -0.016933 33 -0.057320 -0.005567 -0.002858 0.031712 0.020179 0.022466 34 -0.009343 -0.000857 0.039309 0.065699 0.010676 -0.016148 35 0.049592 0.004428 -0.046656 -0.031681 -0.007874 -0.054375 36 0.014139 -0.004732 -0.042192 0.049224 0.010087 -0.257119 37 -0.012922 0.000668 0.144365 0.075131 0.011977 0.079571 38 -0.004651 -0.012456 0.007187 0.048524 0.004559 0.148901 39 0.102244 0.000436 -0.079470 -0.040396 0.409044 -0.070255 40 -0.033463 0.001554 0.094142 0.059132 -0.010789 -0.026956 41 -0.158909 -0.009053 -0.035820 0.006444 -0.518197 0.074057 42 -0.121258 0.001313 0.177840 0.131109 -0.065764 -0.066111 43 0.036448 -0.006573 -0.158259 0.004630 -0.001985 -0.109052 44 0.207340 0.005716 0.145343 0.087585 0.052574 -0.013055 45 0.168206 -0.000448 -0.043507 -0.040495 0.012960 0.029817 46 -0.002990 0.000505 -0.038131 -0.042575 -0.029616 0.003515 47 -0.247861 -0.001859 -0.029799 -0.023396 0.014440 0.031830 48 0.016719 -0.026167 -0.026869 0.029839 -0.003625 0.057711 49 0.008796 0.058900 0.081839 -0.133174 -0.003973 -0.099655 50 -0.005008 -0.033687 -0.050385 0.082592 0.003224 0.059340 51 0.028633 -0.001217 0.050760 -0.117348 -0.000923 -0.422604 52 0.001179 0.015899 0.102980 0.191794 0.032188 0.039899 53 -0.008544 -0.015971 0.027038 -0.003249 -0.000269 0.147305 54 0.015322 -0.020659 -0.121587 0.225748 0.013365 -0.212274 55 -0.003831 -0.012357 0.138813 0.090706 0.011323 0.005361 56 0.002263 -0.003440 0.104800 -0.177444 -0.001871 0.018792 57 0.002865 0.031086 0.036568 -0.072049 -0.006553 0.058603 58 0.022793 -0.046677 -0.061903 0.019717 -0.007238 0.070049 59 0.010577 0.034812 0.049792 -0.087450 -0.008116 0.043947 60 0.010382 -0.051046 -0.014344 -0.042716 -0.008582 0.101764 61 0.002130 0.115629 0.023878 -0.061938 -0.008910 0.106988 62 0.015319 -0.060798 -0.000220 -0.033511 -0.006412 0.097931 63 -0.023515 0.020823 0.021948 0.005971 0.007774 -0.132112 64 0.004834 -0.052452 -0.085776 0.107613 0.003596 0.028542 65 -0.001550 0.031176 0.054971 -0.066693 -0.002785 0.019559 66 0.001862 -0.057708 0.003451 0.001677 -0.001142 0.085501 67 -0.014613 0.106856 0.010680 0.009050 0.003064 -0.063341 68 -0.007395 -0.067111 -0.041615 0.057656 0.008929 -0.187330 69 -0.002751 0.025984 0.046157 -0.047657 -0.002580 0.023472 70 0.006208 -0.048986 -0.077223 0.081394 0.004332 -0.048246 71 -0.011586 0.028267 0.019050 -0.013256 0.005133 -0.168507 72 -0.011359 0.194159 -0.036184 0.044664 0.002177 -0.014865 73 -0.005977 -0.383655 0.061466 -0.019173 0.002196 -0.026291 74 0.011009 0.230494 -0.051394 0.005600 0.003005 -0.167728 75 -0.000497 0.207909 -0.055290 0.004388 -0.004028 -0.060305 76 0.002389 -0.393697 0.078097 -0.066629 -0.003661 0.149576 77 0.017448 0.231444 -0.036698 -0.029919 -0.008991 -0.023338 78 0.045523 0.086999 -0.166630 0.064661 -0.020561 0.316405 79 -0.029123 -0.141961 0.356823 -0.423257 -0.009550 -0.047899 80 0.012937 0.078987 -0.208392 0.251240 0.006600 0.048014 81 -0.018362 0.245393 -0.128577 0.204171 0.009047 0.019624 82 -0.007126 -0.491098 0.226578 -0.259019 0.004349 -0.228438 83 0.002526 0.283664 -0.100875 0.174806 0.001566 0.210131 84 0.030182 0.078810 -0.139022 0.130322 -0.010588 0.424214 85 -0.035361 -0.150045 0.354586 -0.381269 -0.004411 -0.129787 86 0.011306 0.085503 -0.231674 0.261177 0.008546 -0.043394 36 37 38 39 40 41 0 0.000063 -0.012624 -0.002633 -0.012115 0.022995 0.009140 1 -0.001009 0.093494 0.003776 0.055960 0.001550 -0.017473 2 0.000231 -0.024930 -0.008013 -0.012096 -0.034040 0.008839 3 0.000934 0.004086 -0.022811 0.030271 -0.157010 0.000700 4 -0.001233 0.089282 0.007682 0.047286 0.035467 -0.016450 5 0.001083 -0.008468 0.023102 -0.020001 0.175719 0.002554 6 0.000693 -0.067163 -0.055503 -0.023643 0.012060 0.004956 7 -0.000280 -0.063643 0.004634 -0.049724 -0.005242 0.018287 8 -0.000461 -0.021012 0.074094 -0.032227 -0.016619 0.004905 9 -0.000534 0.025329 0.042938 -0.005704 -0.006108 0.007842 10 0.000235 0.016717 -0.021869 0.017965 0.004323 -0.005742 11 0.000487 0.013676 -0.050259 0.022435 0.006997 -0.001660 12 0.000157 0.014064 -0.004364 0.013993 0.001883 -0.008001 13 -0.000053 0.023144 0.011924 0.014208 0.000712 -0.011582 14 -0.000142 0.003490 0.011808 -0.002139 -0.002604 0.002147 15 0.000118 0.027253 -0.011176 0.022606 0.001746 -0.008226 16 -0.000181 0.006093 0.004603 0.002209 -0.002141 0.003912 17 -0.000112 0.017936 0.004547 0.011981 0.000388 -0.008257 18 0.000356 -0.091385 -0.024995 -0.050627 0.003189 0.007572 19 -0.000307 0.035185 0.012319 0.017537 -0.002691 0.001786 20 -0.000145 -0.068762 0.001699 -0.047661 0.001250 0.007462 21 0.000043 0.038266 -0.010339 0.027947 0.002850 -0.008351 22 -0.000008 -0.136358 -0.018834 -0.085868 -0.002943 0.028714 23 -0.000110 0.091878 0.016479 0.059766 -0.000519 -0.023371 24 -0.000582 0.001839 -0.001791 0.011718 -0.081954 -0.007969 25 0.001138 -0.064360 0.012368 -0.024543 0.012231 -0.018813 26 -0.000058 0.007034 0.003702 -0.002963 0.109654 -0.004498 27 -0.000380 0.106525 -0.003240 0.050714 0.023572 0.000318 28 0.000550 -0.025513 -0.001917 -0.014874 -0.004325 0.010154 29 -0.000831 0.088494 0.009150 0.041428 -0.021886 0.000111 30 -0.000790 -0.025061 0.089818 -0.065500 -0.008557 0.038309 31 0.000371 -0.095775 -0.019921 -0.059754 -0.005520 0.024701 32 0.000003 -0.043037 -0.149686 0.000733 0.011638 0.020549 33 -0.001241 -0.053444 -0.010061 -0.010865 0.009823 -0.010648 34 0.000137 -0.004619 0.002373 -0.000592 0.000729 0.008079 35 0.002181 -0.029857 0.026320 -0.035758 -0.016993 0.000455 36 0.007733 0.014375 0.021390 0.021303 -0.003166 -0.039341 37 -0.000784 0.141714 -0.009578 0.079120 0.007011 -0.003336 38 -0.003895 -0.094946 0.028293 0.055094 -0.000155 -0.063787 39 0.002027 -0.192269 -0.600127 0.044309 0.003316 0.026055 40 0.000813 -0.147537 0.026601 -0.122804 -0.013518 0.048410 41 -0.002627 0.069904 0.713190 -0.221784 -0.013914 0.070073 42 0.001362 -0.196769 0.038527 -0.151971 0.562799 -0.009092 43 0.002803 -0.329661 0.005998 -0.161323 -0.118273 -0.016091 44 -0.000249 -0.085908 -0.047677 0.013971 -0.733773 0.001593 45 -0.000694 0.099893 0.005069 0.054011 -0.128054 -0.000941 46 0.000699 0.022665 -0.011541 0.009473 0.024671 0.020052 47 -0.000505 0.069034 0.005676 0.023597 0.175868 -0.007354 48 0.000148 0.033099 -0.000872 0.025739 0.002822 0.011074 49 0.000847 -0.025528 0.010140 -0.028823 -0.004520 -0.042270 50 -0.000885 0.005169 -0.004624 0.023848 0.003212 0.016506 51 0.010837 0.359009 -0.055946 -0.101052 -0.002839 0.133518 52 -0.005501 -0.083535 0.080341 0.128678 -0.011922 -0.139178 53 -0.003367 0.003854 -0.007354 0.027420 0.005695 -0.004831 54 0.008922 -0.082185 0.083804 0.163851 0.002193 -0.126278 55 -0.001840 0.356558 -0.042709 0.123992 0.019902 0.078147 56 -0.005102 0.230187 -0.086755 -0.099980 0.004164 0.130198 57 0.030201 0.006568 -0.009981 -0.041547 -0.002227 -0.041279 58 -0.062915 -0.036714 0.010990 0.061654 0.003442 0.090487 59 0.033521 0.015802 -0.012603 -0.054171 -0.003247 -0.029603 60 0.025209 -0.029858 -0.004755 -0.013740 -0.000356 0.047041 61 -0.057660 -0.016226 -0.007969 -0.019196 -0.000019 -0.059645 62 0.029514 -0.024325 -0.001246 -0.002975 -0.000084 0.041363 63 0.003311 -0.009811 0.012221 0.041272 0.001781 0.004837 64 -0.002856 0.049019 -0.018311 -0.067168 -0.003639 -0.015366 65 0.001338 -0.038443 0.012218 0.046396 0.002738 0.001084 66 -0.031796 -0.025410 0.000512 0.004561 0.000251 -0.041193 67 0.058051 0.019428 -0.000388 0.000030 -0.000120 0.074616 68 -0.028265 0.041744 0.003117 0.000572 -0.000777 -0.037880 69 -0.032863 0.010798 -0.007986 -0.036713 -0.002060 0.028863 70 0.064207 -0.007707 0.011335 0.055999 0.003118 -0.046429 71 -0.033271 0.053145 -0.009136 -0.047944 -0.003254 0.033745 72 0.210510 -0.117857 0.045334 0.177096 0.009432 -0.138234 73 -0.407278 0.222760 -0.088783 -0.356689 -0.019439 0.297739 74 0.244920 -0.066204 0.048191 0.194687 0.010277 -0.179728 75 -0.207877 -0.115325 0.044668 0.194297 0.010149 0.213730 76 0.400780 0.217991 -0.100700 -0.401697 -0.021485 -0.387162 77 -0.229546 -0.126618 0.049106 0.205611 0.010658 0.246129 78 -0.198224 -0.007709 -0.027028 -0.054436 -0.000003 -0.139083 79 0.375929 -0.102195 0.021786 0.018314 -0.002406 0.356875 80 -0.215294 0.045607 -0.011085 -0.003058 0.002160 -0.222030 81 -0.004664 0.150056 -0.054721 -0.206184 -0.011626 -0.039422 82 0.011158 -0.272434 0.116985 0.435952 0.023478 0.046344 83 -0.008390 0.137658 -0.059107 -0.215711 -0.011640 -0.068087 84 0.184665 -0.047956 -0.011708 0.007428 0.002874 0.199813 85 -0.373311 -0.080692 0.022926 0.019968 -0.001299 -0.411288 86 0.223450 0.075837 -0.010727 -0.006880 0.000572 0.244753 42 43 44 45 46 47 0 0.016725 0.002601 -0.022481 0.094286 0.070540 0.012376 1 -0.043732 -0.008578 -0.033538 0.353754 -0.063512 0.004041 2 0.018371 0.002962 -0.011265 0.021551 0.058968 0.008505 3 -0.003286 -0.000279 -0.046684 0.069016 0.389286 0.062049 4 -0.041027 -0.008451 -0.028448 0.377368 -0.149260 -0.008437 5 -0.001236 0.000650 -0.032894 -0.006126 0.336065 0.051598 6 0.013987 0.002213 0.011019 -0.011401 -0.056803 -0.003251 7 0.041354 0.005860 -0.002431 -0.020228 0.002795 -0.004258 8 0.012122 0.001296 0.007614 0.000226 -0.054506 -0.004424 9 0.015439 0.002866 -0.011583 0.019902 0.036736 0.003417 10 -0.012277 -0.001663 0.003518 -0.015554 -0.016191 -0.005176 11 -0.004273 0.000453 -0.007202 0.017523 0.043342 0.008555 12 -0.016831 -0.002804 0.007793 -0.022596 -0.028367 -0.005502 13 -0.023739 -0.004471 0.018043 -0.058121 -0.096324 -0.022288 14 0.003872 0.000717 -0.004789 0.014981 0.028426 0.006617 15 -0.018483 -0.002722 -0.000952 0.001886 0.036409 0.008218 16 0.006528 0.001914 -0.016732 0.061605 0.110047 0.027489 17 -0.017287 -0.003241 0.009332 -0.035343 -0.036186 -0.009522 18 0.022240 0.001056 0.040381 -0.152811 -0.313598 -0.077828 19 0.000262 0.001602 -0.026703 0.094924 0.189996 0.046694 20 0.021533 0.000884 0.044095 -0.183280 -0.333288 -0.084902 21 -0.019461 -0.002714 -0.004399 0.011814 0.056159 0.012235 22 0.067002 0.009351 0.025027 -0.109042 -0.252668 -0.061472 23 -0.053256 -0.007854 -0.011496 0.053208 0.155956 0.038026 24 -0.016254 -0.003970 0.010087 0.001021 -0.076082 -0.012065 25 -0.037672 -0.009671 0.021083 -0.068218 -0.045003 -0.007468 26 -0.009825 -0.001560 0.004761 0.007121 -0.048486 -0.007792 27 0.004968 0.006377 0.035867 -0.304289 0.020050 -0.001688 28 0.021920 0.005112 -0.001247 -0.072740 0.040324 0.000455 29 0.001615 0.004017 0.027804 -0.222549 0.010661 -0.001302 30 0.080154 0.012312 -0.046134 0.233838 0.020176 0.002813 31 0.055892 0.009760 0.007172 -0.191468 0.107440 0.009700 32 0.041316 0.007004 -0.035349 0.200120 0.004367 0.000700 33 -0.023533 -0.006013 0.010714 0.002570 -0.030924 -0.002686 34 0.019339 0.006143 0.007993 -0.012237 -0.038119 0.003963 35 0.005048 -0.001862 0.003202 0.003835 -0.020882 -0.002287 36 -0.086530 -0.017899 0.003631 0.014376 0.021131 0.024227 37 -0.008911 0.001351 -0.010443 0.044765 0.014183 0.000642 38 -0.145655 -0.025173 0.002978 0.010491 0.035521 -0.000955 39 0.053979 0.009798 -0.051898 0.165569 0.108868 0.000695 40 0.107883 0.016295 -0.012612 -0.256724 0.249670 0.012421 41 0.149067 0.019230 -0.061273 0.218171 0.102621 0.005853 42 -0.016896 -0.010440 0.027689 -0.025903 -0.191927 -0.038364 43 -0.024760 -0.019989 0.044978 -0.069860 -0.234302 -0.047374 44 0.009923 -0.005508 0.016371 0.005875 -0.145553 -0.027360 45 0.001939 0.003734 0.049218 -0.319436 -0.020965 -0.002518 46 0.041412 0.013577 -0.032216 -0.085635 0.154333 -0.000831 47 -0.011686 0.001667 0.039732 -0.238687 -0.023562 -0.000567 48 0.022388 0.005939 -0.041623 0.008317 -0.003600 -0.021502 49 -0.097553 -0.019135 -0.015717 0.003940 0.033197 0.003050 50 0.037504 0.007415 0.013991 -0.001369 -0.008927 0.003691 51 0.311816 0.046293 0.054887 -0.017651 -0.147649 0.011696 52 -0.310472 -0.050672 0.080402 -0.013033 -0.029747 0.013414 53 -0.015295 -0.002792 -0.016721 0.019871 0.024757 -0.007103 54 -0.281075 -0.041997 0.014987 -0.027168 0.113514 0.049807 55 0.172963 0.043649 -0.009494 -0.060097 -0.006437 0.009914 56 0.290880 0.047480 -0.009816 -0.027386 -0.105675 -0.026643 57 0.002446 -0.019670 0.094198 0.017653 0.022155 -0.056948 58 0.013417 0.040659 -0.134729 -0.018209 -0.013238 -0.035908 59 0.016141 -0.008502 -0.347005 -0.051427 -0.020334 -0.010646 60 0.004885 0.037838 0.046688 -0.005065 -0.015989 0.048018 61 0.078333 -0.060981 0.043109 -0.007368 -0.019528 0.098160 62 -0.013792 0.037296 0.075280 -0.002803 -0.022741 0.132014 63 0.010944 -0.030722 -0.298818 -0.048375 -0.034637 0.146339 64 -0.055172 0.072750 -0.077680 -0.010984 -0.004855 0.047001 65 0.015494 -0.045097 0.104302 0.017602 0.018472 -0.051971 66 0.005449 0.034708 0.016532 0.001644 0.004345 -0.005108 67 -0.027365 -0.069930 -0.043075 -0.001214 0.010921 -0.088978 68 0.013371 0.042833 -0.084625 0.005741 0.015765 -0.153223 69 -0.021587 -0.025315 0.199422 0.028037 0.014197 -0.048308 70 0.095304 0.039433 0.233090 0.034866 -0.004719 -0.001855 71 -0.015003 -0.027169 0.232640 0.026619 -0.000397 0.051232 72 0.185905 0.132399 0.104046 0.051284 0.032860 -0.314038 73 -0.303659 -0.265588 0.267124 0.006947 0.020540 0.033908 74 0.219426 0.151731 0.317429 0.037801 -0.047786 0.284676 75 -0.021406 0.119134 0.034204 0.027940 0.056230 -0.342746 76 0.048563 -0.221207 -0.258603 -0.027647 0.055579 -0.203014 77 -0.002355 0.142279 -0.334568 -0.048127 -0.038239 -0.044183 78 0.233116 -0.178610 -0.084528 -0.023334 -0.004062 -0.239909 79 -0.298218 0.385097 0.133657 0.003973 -0.025830 0.138992 80 0.165537 -0.227275 0.090815 -0.002390 -0.035152 0.414275 81 -0.154842 0.214447 -0.278576 -0.041058 -0.026082 0.166952 82 0.211256 -0.409060 -0.135803 -0.023725 0.001174 0.056374 83 -0.217108 0.227267 0.141609 0.035462 0.055518 -0.040400 84 -0.092753 -0.213663 -0.080572 -0.016644 0.056658 -0.329970 85 0.065662 0.405202 -0.082496 0.025573 0.058083 -0.305118 86 -0.058190 -0.237855 -0.089906 -0.008050 0.018348 -0.198970 48 49 50 51 52 53 0 0.063553 0.030735 -0.049859 -0.014831 0.000079 -0.000054 1 -0.001183 0.032301 -0.079929 -0.005430 0.000283 -0.001263 2 0.045414 0.018908 -0.027218 -0.011387 0.000048 0.000181 3 0.429067 0.245161 -0.258901 -0.294558 -0.001451 0.010933 4 -0.094860 -0.018157 -0.037839 0.064256 0.000757 -0.004349 5 0.357095 0.200113 -0.202761 -0.250431 -0.001298 0.009009 6 -0.064832 0.021168 -0.159256 0.080734 0.001647 -0.005160 7 0.007877 -0.011594 0.011114 0.003393 0.000062 0.000888 8 -0.038712 0.017489 -0.122734 0.064689 0.001230 -0.004156 9 0.017121 -0.005496 0.000247 0.022565 0.000379 -0.003331 10 0.033039 -0.002523 0.025243 -0.008037 -0.000266 0.000721 11 -0.021079 0.002631 -0.025105 0.018279 0.000455 -0.003116 12 0.020205 0.002949 0.010322 -0.013119 -0.000184 0.000779 13 0.099946 0.005058 0.021024 -0.011195 -0.000219 0.000554 14 -0.028619 -0.001812 0.002254 -0.003960 -0.000036 0.000312 15 -0.035334 -0.005959 0.046938 -0.040205 -0.000579 0.003035 16 -0.126918 -0.000569 -0.024198 -0.003770 0.000209 -0.000402 17 0.042933 -0.004971 0.053054 -0.031564 -0.000596 0.002803 18 0.353542 0.007596 -0.002099 0.063502 0.000172 -0.002716 19 -0.209346 -0.002183 -0.020934 -0.020331 0.000132 0.000385 20 0.403544 0.010622 0.001114 0.069318 0.000162 -0.003041 21 -0.046985 -0.006848 0.052288 -0.044153 -0.000625 0.003184 22 0.277451 0.025932 -0.164744 0.167672 0.002120 -0.011819 23 -0.177279 -0.020930 0.139440 -0.133012 -0.001775 0.009715 24 -0.041927 -0.028397 0.074679 -0.013961 -0.000561 0.001637 25 -0.035159 0.024335 -0.042166 -0.078530 0.000648 -0.004501 26 -0.026425 -0.024820 0.063995 -0.000523 -0.000531 0.001950 27 -0.024622 -0.009135 -0.016320 0.046043 0.000087 -0.001728 28 0.004821 -0.046548 0.074957 0.097476 -0.000129 0.002649 29 -0.019878 -0.000440 -0.020723 0.020368 0.000117 -0.001880 30 0.031858 -0.033958 0.048414 0.052469 -0.000607 0.002137 31 0.011389 0.011052 -0.024890 -0.012290 0.000133 -0.000812 32 0.020101 -0.025993 0.038375 0.043330 -0.000319 0.001109 33 -0.025106 0.018024 0.003444 -0.056309 -0.000138 0.002083 34 -0.035365 0.016876 -0.076106 0.058512 -0.001072 0.005927 35 -0.014863 -0.000642 0.001931 -0.039815 0.000197 0.000778 36 0.011529 0.001778 0.015792 0.022259 0.001660 -0.005637 37 0.031411 0.000267 0.069095 -0.062761 0.000218 -0.004251 38 0.011715 0.024737 0.029696 0.038863 -0.002685 0.003001 39 0.123561 -0.063422 0.239569 -0.063880 -0.001906 0.004253 40 0.136523 -0.035503 0.223843 -0.161587 -0.001468 0.002277 41 0.096452 -0.066030 0.195266 -0.045039 -0.001181 0.003236 42 -0.177085 -0.080017 0.266019 -0.262503 -0.001453 -0.003971 43 -0.225409 -0.046849 0.211361 -0.426661 -0.000367 -0.012584 44 -0.108303 -0.061887 0.173522 -0.130918 -0.000913 -0.000942 45 -0.056134 0.041442 -0.115305 -0.063872 0.000058 -0.005315 46 0.091212 -0.238953 0.441900 0.502841 0.000209 0.016141 47 -0.049786 0.068041 -0.151700 -0.117797 -0.000059 -0.006627 48 0.006096 -0.021000 0.007099 -0.018393 -0.005252 0.011234 49 0.017824 -0.029333 -0.002873 0.030669 -0.006342 0.002103 50 0.000041 -0.028712 -0.018568 -0.018533 -0.004682 -0.005211 51 -0.058704 0.018348 -0.030730 -0.183129 0.010379 -0.004264 52 -0.028238 0.119364 0.056267 -0.110533 -0.000002 0.002120 53 0.018432 -0.007915 0.023287 0.032687 -0.001636 0.002068 54 0.061431 -0.002106 0.037972 0.207195 -0.003788 -0.005400 55 0.046313 -0.047986 0.029285 0.027782 -0.001982 -0.008171 56 -0.041731 -0.016296 -0.035384 -0.127542 0.002497 0.000298 57 0.010047 -0.074305 -0.037848 -0.013922 0.004292 -0.040935 58 -0.007225 -0.002073 -0.006840 -0.014950 -0.002245 -0.026257 59 -0.016181 0.062609 0.021336 0.009707 -0.008418 -0.009097 60 -0.010860 0.055308 0.019903 0.013318 0.024489 0.025829 61 -0.005266 0.042212 0.018443 0.009900 -0.001324 -0.006370 62 0.000422 0.024409 0.014761 0.005380 -0.024078 -0.034371 63 0.005544 -0.011356 -0.000911 -0.006380 0.006916 0.012195 64 0.007973 -0.038041 -0.016652 -0.007991 0.029005 0.003162 65 0.008009 -0.057174 -0.029010 -0.011237 0.044092 -0.004211 66 0.002940 -0.029459 -0.020256 -0.005753 -0.026916 0.035845 67 -0.005903 0.012973 0.003109 0.001292 -0.016347 0.025102 68 -0.012433 0.049508 0.023813 0.008251 -0.004434 0.010722 69 -0.009670 0.079705 0.043918 0.024875 -0.007716 -0.033667 70 -0.007230 0.041549 0.022601 0.000746 -0.004937 0.003748 71 0.002637 0.000121 0.001846 0.000538 -0.002078 0.036599 72 -0.056844 0.353741 0.180857 0.089016 0.106152 -0.375855 73 0.001359 0.028292 0.014668 0.030906 -0.012719 0.026440 74 0.041950 -0.266042 -0.127812 -0.100604 -0.113973 0.373260 75 0.027349 -0.393256 -0.232760 -0.129652 -0.132231 -0.433168 76 0.011883 -0.182627 -0.121994 -0.028922 -0.080355 -0.258139 77 -0.019667 0.025639 -0.002475 -0.025622 -0.027097 -0.060184 78 -0.063080 0.239720 0.073934 0.045038 0.353340 0.325504 79 -0.001575 0.038323 0.020390 0.011266 -0.024666 -0.024903 80 0.049544 -0.153863 -0.039454 -0.027361 -0.348589 -0.331046 81 0.017060 -0.068629 -0.027474 -0.017405 0.100356 0.010091 82 0.039637 -0.269578 -0.131533 -0.070452 0.386237 0.002481 83 0.061835 -0.388222 -0.188738 -0.088258 0.566991 -0.008518 84 0.004394 -0.215285 -0.160823 -0.048550 -0.398224 0.412717 85 -0.000230 -0.088976 -0.070779 -0.014985 -0.237636 0.245116 86 -0.015365 0.029593 0.006116 0.000767 -0.051724 0.059091 54 55 56 57 58 59 0 -0.025682 0.006724 -0.021922 0.096345 0.058188 0.016959 1 -0.006428 0.009397 -0.003062 -0.004652 -0.008919 0.007380 2 -0.018212 0.003127 -0.016500 0.075040 0.046455 0.009993 3 0.211256 -0.030016 0.194786 -0.352162 -0.224256 0.033589 4 -0.071231 0.018000 -0.063437 0.107489 0.061498 0.000241 5 0.181217 -0.025549 0.164556 -0.298913 -0.186419 0.025451 6 -0.071702 -0.026408 -0.076072 -0.046921 -0.021982 -0.084846 7 -0.010341 -0.004505 0.004854 -0.058558 -0.036763 0.042241 8 -0.054897 -0.019690 -0.060540 -0.025831 -0.011970 -0.072345 9 -0.074781 0.005090 -0.075808 0.015314 -0.005088 0.108426 10 0.012097 0.004710 0.014655 0.009059 0.005436 -0.006143 11 -0.068516 -0.001013 -0.073517 0.013095 -0.004822 0.089977 12 0.019667 0.000137 0.017585 0.003338 0.005047 -0.018211 13 0.016450 0.001746 0.012967 0.010310 0.009056 -0.007709 14 0.006634 0.000517 0.007499 -0.001560 0.000126 -0.008270 15 0.054515 0.001054 0.053270 -0.006499 0.002283 -0.031684 16 -0.009803 -0.003862 -0.011758 -0.003950 -0.003294 -0.001558 17 0.052427 0.002714 0.052470 -0.005162 0.003101 -0.025833 18 -0.039657 0.012397 -0.027486 0.031104 0.013953 -0.016348 19 0.004265 -0.007187 -0.000408 -0.013348 -0.006537 0.006121 20 -0.035724 0.010865 -0.022952 0.026407 0.015351 0.011861 21 0.058594 0.001333 0.057303 -0.006622 0.002898 -0.027692 22 -0.207244 -0.006567 -0.202426 0.003918 -0.020088 0.217905 23 0.169733 0.005625 0.166427 -0.006842 0.014222 -0.164236 24 0.050549 0.002507 0.050409 -0.023306 -0.004963 -0.042723 25 -0.059330 -0.002973 -0.055507 -0.022634 -0.001318 -0.079885 26 0.047927 0.001519 0.046424 -0.014755 -0.003706 -0.021535 27 -0.020420 0.024604 0.012079 -0.000540 -0.016902 0.049428 28 0.028923 -0.027706 -0.000132 0.077253 0.058433 0.023431 29 -0.019435 0.021301 0.006797 -0.010507 -0.021048 0.036175 30 0.002376 0.036700 0.032376 -0.016075 -0.036645 0.033255 31 -0.013714 -0.004094 -0.002130 -0.018771 -0.007340 0.004292 32 0.001856 0.029747 0.027212 -0.011646 -0.026997 0.029008 33 0.055168 -0.055405 -0.003851 -0.017298 0.014501 -0.046130 34 0.167213 0.035232 0.217620 0.042360 0.016122 0.035443 35 0.010607 -0.021286 -0.000722 -0.035033 0.027053 -0.036032 36 0.064752 0.026811 -0.101145 -0.024197 0.074415 0.077831 37 -0.098380 -0.021724 -0.140578 -0.042886 0.032935 0.027276 38 -0.030984 -0.025927 0.012552 0.040361 -0.042456 0.011065 39 -0.110149 0.081366 -0.096966 0.244228 0.057478 -0.295723 40 -0.145456 0.055974 -0.153003 0.302678 0.123595 -0.392809 41 -0.077497 0.069940 -0.062592 0.165348 0.052026 -0.203958 42 -0.108514 0.144993 0.035867 -0.091191 -0.125631 0.266845 43 -0.296649 0.203013 -0.078395 -0.118677 -0.169643 0.345697 44 -0.047031 0.092501 0.050887 -0.054637 -0.072869 0.155624 45 -0.053482 0.110991 0.083717 0.142954 0.062290 0.084845 46 0.172499 -0.342253 -0.235431 -0.445799 -0.224354 -0.091064 47 -0.069425 0.134572 0.094026 0.176711 0.078780 0.080184 48 -0.190431 -0.103399 0.194989 0.003799 -0.005951 -0.018494 49 -0.073190 0.022116 0.067712 -0.036849 0.043165 -0.020516 50 0.049960 0.034956 -0.059658 -0.075532 0.115240 -0.000925 51 0.318431 -0.186908 -0.385226 0.141591 -0.184140 -0.146962 52 0.303063 -0.397138 -0.418593 0.235864 -0.175109 -0.058427 53 -0.121611 0.060196 0.079921 -0.030735 0.000651 0.010706 54 -0.046873 0.462805 -0.069658 0.027086 -0.306661 -0.269684 55 -0.208081 0.493729 -0.074729 -0.083701 -0.304082 -0.443958 56 0.019208 -0.141163 0.030481 -0.066287 0.156913 0.043457 57 -0.021403 -0.017096 0.039484 -0.002881 0.008786 -0.021579 58 0.003451 -0.018157 0.005448 0.005593 -0.003169 -0.011009 59 0.026021 -0.001573 -0.019559 0.015204 -0.019259 -0.002054 60 0.051227 0.030824 -0.051318 -0.017451 0.029076 0.003113 61 0.039399 0.018020 -0.039791 0.004360 -0.005312 0.006240 62 0.024810 0.006088 -0.025108 0.023680 -0.036349 0.007710 63 -0.005435 -0.005431 -0.000200 0.000218 -0.000373 0.003568 64 0.000173 0.000262 0.000355 0.000469 -0.003808 0.009096 65 0.004178 0.003724 0.000799 0.000185 -0.005837 0.012232 66 0.040037 0.018374 -0.042074 0.018109 -0.028526 0.007004 67 -0.011978 -0.010206 0.011304 0.018930 -0.029896 0.001213 68 -0.054669 -0.031628 0.056794 0.016977 -0.026453 -0.004035 69 -0.037329 -0.013129 0.038519 0.013770 -0.026812 0.006790 70 -0.007173 -0.014828 0.004523 0.008818 -0.009837 0.001968 71 0.019045 0.001688 -0.025341 0.004237 0.002093 -0.004200 72 0.060736 0.100157 -0.073965 -0.179461 0.282035 -0.055343 73 -0.014239 -0.003924 0.021222 0.026449 -0.041140 0.002139 74 -0.091859 -0.139822 0.087428 0.192043 -0.294266 0.061873 75 0.320362 0.013664 -0.218857 0.193044 -0.290418 0.110000 76 0.223162 0.034471 -0.148098 0.130096 -0.194181 0.061943 77 0.076439 -0.007914 -0.064144 0.039547 -0.055460 0.016456 78 0.189736 0.080466 -0.215961 0.103351 -0.165768 0.079111 79 0.034468 0.022453 -0.035368 -0.002137 0.002868 0.000100 80 -0.106045 -0.047273 0.133852 -0.094966 0.158006 -0.065068 81 0.001885 -0.003555 -0.002896 -0.011476 0.023419 -0.008036 82 0.021588 -0.008280 0.004863 -0.042464 0.083224 -0.038105 83 0.028448 -0.002892 0.010275 -0.062848 0.122004 -0.056775 84 0.200181 0.130168 -0.238362 -0.157596 0.264749 -0.037375 85 0.076735 0.066177 -0.105599 -0.084367 0.141506 -0.024825 86 -0.038224 -0.025154 0.038524 -0.003350 0.008399 -0.009757 60 61 62 63 64 65 0 0.000039 -0.010890 -0.132267 -0.060506 -0.006108 0.081213 1 -0.009918 -0.012151 0.044157 -0.043285 0.022402 0.086190 2 0.002142 -0.006289 -0.109528 -0.040425 -0.008371 0.050247 3 -0.037205 -0.018520 0.181401 0.034372 0.005979 -0.040714 4 -0.000290 -0.011050 -0.033801 -0.075988 0.022298 0.130106 5 -0.027690 -0.010797 0.154384 0.041084 0.002526 -0.050558 6 0.026926 0.020808 0.001407 -0.065941 0.036443 -0.025323 7 -0.005259 -0.000996 -0.176065 0.017753 -0.050695 -0.137897 8 0.020738 0.015378 0.025103 -0.056199 0.037050 0.000228 9 -0.044107 -0.033069 0.096780 0.112654 -0.049571 0.015598 10 0.004815 0.006422 -0.037633 -0.039757 0.017770 -0.036902 11 -0.039745 -0.032466 0.108746 0.115505 -0.050313 0.043197 12 0.006815 0.004238 0.001262 -0.010463 0.006935 0.016115 13 0.002888 -0.000001 0.019286 0.006510 0.000020 0.040837 14 0.003650 0.003388 -0.009042 -0.011705 0.005697 -0.007519 15 0.015003 0.011588 -0.046600 -0.030566 0.010868 -0.012851 16 -0.001880 -0.002322 0.017998 0.009785 -0.003422 0.004760 17 0.014139 0.011534 -0.051423 -0.030160 0.010150 -0.015202 18 0.005546 0.008541 -0.009397 -0.094888 0.055901 -0.024775 19 -0.002605 -0.003193 0.010348 0.028078 -0.014684 0.008459 20 0.003454 0.009686 -0.036886 -0.094309 0.055943 -0.021772 21 0.014858 0.011975 -0.052064 -0.031121 0.011086 -0.012562 22 -0.082329 -0.062880 0.154415 0.244397 -0.118721 0.061725 23 0.063624 0.048556 -0.130642 -0.177842 0.083080 -0.051626 24 0.018858 0.026163 0.076794 0.104946 -0.017486 -0.135504 25 0.034811 0.038550 0.036768 0.050826 -0.001585 -0.138788 26 0.009480 0.014629 0.054244 0.073773 -0.013722 -0.085292 27 -0.023641 -0.015965 0.009279 -0.064077 0.027190 0.002793 28 0.003558 -0.002612 -0.082954 0.061584 -0.038316 -0.000678 29 -0.019825 -0.012937 0.019988 -0.058979 0.026532 0.000384 30 -0.024007 -0.009274 0.000838 -0.036899 0.018998 -0.122187 31 0.004095 0.011123 0.023297 -0.009199 0.029770 0.001319 32 -0.019297 -0.007929 -0.002938 -0.024167 0.010845 -0.092304 33 0.024844 0.008240 -0.046344 0.092018 -0.057433 0.180657 34 -0.021958 -0.021453 0.100386 -0.005321 0.016593 0.083102 35 0.046522 0.029662 -0.043956 0.079053 -0.040122 0.139177 36 0.065449 0.090055 0.045189 -0.066484 -0.014193 -0.050197 37 0.070285 0.087552 -0.027345 0.026480 0.069949 -0.027611 38 -0.029581 -0.017887 -0.009377 0.003504 0.031190 -0.030198 39 -0.008378 -0.039711 0.428589 -0.106792 0.082209 0.007994 40 0.033316 -0.016198 0.552590 -0.110320 0.113731 0.170718 41 0.004843 -0.017218 0.297839 -0.090624 0.051170 -0.013833 42 -0.123081 -0.099385 0.048274 -0.183418 0.056850 0.233380 43 -0.160060 -0.136732 -0.009634 -0.359858 0.105667 0.393739 44 -0.070245 -0.057526 0.036785 -0.088658 0.030809 0.127890 45 -0.024383 -0.010169 -0.038018 0.016356 -0.001613 -0.147299 46 0.005678 -0.024766 0.107280 -0.229228 0.065903 0.548295 47 -0.021981 -0.005640 -0.050288 0.043945 -0.007275 -0.190394 48 -0.013235 -0.052296 -0.002677 0.005221 0.000577 0.005595 49 0.000025 -0.124355 -0.004945 0.002848 -0.006367 0.008731 50 0.026227 -0.148538 0.007511 -0.005359 -0.005757 0.012324 51 -0.400814 -0.594802 -0.233203 0.346307 0.411549 0.020267 52 -0.413555 -0.460242 0.093905 -0.402746 -0.390595 -0.300949 53 0.070759 0.078717 -0.064954 0.159834 0.195498 0.064086 54 -0.135084 -0.152928 -0.204978 0.209617 0.002357 0.140528 55 -0.072805 -0.127268 -0.144084 -0.053736 -0.520954 0.169014 56 0.101582 0.101371 0.203705 -0.413179 -0.513921 -0.094270 57 -0.099409 0.145348 -0.005832 -0.000789 -0.011033 0.017279 58 -0.060024 0.081361 -0.004008 -0.000669 -0.002893 0.000083 59 -0.018967 0.008991 -0.002988 -0.000677 0.002695 -0.014706 60 0.022671 -0.138367 0.002269 -0.002507 0.006677 -0.031354 61 0.005354 0.017183 0.000717 0.001008 0.004994 -0.004712 62 -0.011675 0.150702 -0.000757 0.003085 0.001209 0.018716 63 0.015659 -0.023636 0.001072 0.000616 0.002936 0.001587 64 0.060959 -0.099266 0.004036 -0.001227 -0.002694 0.004956 65 0.090564 -0.148149 0.005944 -0.002320 -0.006998 0.007218 66 -0.017930 0.179758 0.000058 0.001970 -0.009810 0.032231 67 -0.011846 0.101240 -0.000941 0.000683 -0.006218 0.012453 68 -0.004810 0.013689 -0.001732 -0.000708 -0.002052 -0.006981 69 0.072443 -0.139151 0.002485 -0.004095 -0.001222 -0.022271 70 -0.005348 0.002824 0.000515 -0.000527 0.004750 -0.010895 71 -0.073556 0.123915 -0.003788 0.004549 0.010384 0.001203 72 -0.238614 0.049634 -0.011098 0.007747 0.025346 0.012329 73 0.012297 -0.013843 -0.000054 -0.001603 0.002409 -0.014230 74 0.236850 -0.060158 0.012086 -0.008423 -0.013135 -0.038579 75 0.335540 -0.005449 0.019324 0.008902 0.027264 -0.002226 76 0.186618 -0.022107 0.009237 0.000229 0.011948 -0.016029 77 0.039096 -0.009497 -0.000059 0.003138 0.012433 -0.018431 78 0.208890 0.169555 0.015472 0.005645 0.002598 0.052917 79 -0.007707 0.000945 -0.001109 0.001093 0.005121 -0.011152 80 -0.194065 -0.156096 -0.013159 -0.005104 0.007900 -0.067187 81 -0.047990 0.012471 -0.003231 0.001769 0.010710 -0.014267 82 -0.179174 0.024738 -0.009356 -0.000765 0.019170 -0.056901 83 -0.264217 0.039613 -0.015899 0.000396 0.027466 -0.083102 84 -0.207782 -0.144484 -0.006261 0.001920 0.044573 -0.066100 85 -0.124363 -0.090529 -0.007006 0.002481 0.028414 -0.047418 86 -0.028998 -0.028483 -0.001526 -0.001861 0.004013 -0.022159 66 67 68 69 70 71 0 0.008420 -0.004181 -0.116259 -0.013654 0.076863 0.006887 1 0.006987 -0.000255 0.050609 0.004972 -0.084188 -0.006783 2 0.005557 -0.003134 -0.096536 -0.011936 0.074362 0.006648 3 -0.012502 0.020000 0.410490 0.009073 -0.024761 0.000807 4 0.013565 -0.006377 -0.080224 -0.000285 -0.058425 -0.005009 5 -0.011932 0.016069 0.336458 0.007715 -0.011095 0.000843 6 -0.004696 0.006620 0.132739 -0.014526 0.002877 0.002911 7 -0.017887 0.014455 0.116324 -0.029985 0.340650 0.033146 8 -0.001256 0.003025 0.086363 -0.005713 -0.049383 -0.002757 9 0.001671 -0.000226 -0.026710 0.064685 0.056065 0.001308 10 -0.005364 -0.000820 -0.016408 0.056701 -0.046162 -0.010688 11 0.005403 -0.000008 -0.016308 0.023168 0.064063 0.006050 12 0.002368 -0.000839 -0.003885 -0.021167 -0.017588 0.000199 13 0.005731 -0.001442 -0.008893 -0.047993 -0.015999 0.002596 14 -0.000983 -0.000110 -0.000399 0.006523 -0.007820 -0.001263 15 -0.000956 -0.000171 -0.003092 -0.053064 -0.028164 -0.001725 16 0.000327 0.000759 0.011764 0.054436 0.043719 0.004350 17 -0.001133 -0.000473 -0.008811 -0.079654 -0.047235 -0.003766 18 -0.006328 -0.000937 0.026539 0.530706 0.141649 0.006387 19 0.001671 0.000653 0.003044 -0.042151 0.013399 0.002781 20 -0.004887 -0.003025 0.003251 0.534196 0.092717 0.001643 21 -0.000675 -0.000665 -0.009685 -0.064499 -0.044518 -0.003205 22 0.010083 -0.000541 -0.067833 -0.533357 -0.155227 -0.012179 23 -0.007641 0.000617 0.044922 0.309794 0.092167 0.007692 24 -0.009563 -0.000698 -0.019426 0.010894 -0.021267 -0.003134 25 -0.006607 -0.008074 -0.220991 -0.001962 0.098312 0.007230 26 -0.006439 0.000670 0.015865 0.008681 -0.030016 -0.003389 27 -0.005276 -0.000014 0.006275 -0.007769 0.033551 0.002097 28 -0.002178 0.010904 0.267555 0.012842 -0.189297 -0.016725 29 -0.004349 -0.001584 -0.033297 -0.007702 0.051768 0.003456 30 -0.017862 -0.005508 -0.081499 -0.004266 -0.110452 -0.017237 31 0.004218 -0.012436 -0.147979 0.022830 -0.330920 -0.034384 32 -0.014011 -0.002240 -0.047421 -0.004602 -0.047532 -0.009237 33 0.033842 0.000768 0.004155 0.021075 -0.011103 0.011817 34 0.005453 -0.004301 -0.046585 -0.004698 0.148995 0.016444 35 0.028128 0.000487 0.010945 0.015854 -0.018651 0.004279 36 0.017042 -0.030770 0.020957 -0.005934 0.013942 0.011606 37 0.024012 -0.012127 0.022715 -0.006925 0.002922 0.022771 38 0.014346 0.012132 0.007206 -0.002274 0.000784 0.024481 39 -0.022128 0.018481 0.274172 -0.076067 0.424443 0.040442 40 0.001289 0.013028 0.256792 -0.072784 0.272281 0.030122 41 -0.018204 0.013676 0.201954 -0.076462 0.310220 0.027502 42 0.006472 0.007208 0.243822 0.003078 -0.100766 -0.008332 43 0.018455 0.002443 0.116116 -0.013595 0.003055 0.001539 44 0.003087 0.006225 0.173795 0.004794 -0.080503 -0.006736 45 -0.023368 0.008330 0.193487 0.002775 -0.111717 -0.012945 46 0.062833 -0.014534 -0.333645 -0.027129 0.344879 0.040146 47 -0.027261 0.007527 0.198968 0.005989 -0.139958 -0.015862 48 -0.026100 0.141884 -0.012612 0.001191 0.000767 -0.049537 49 -0.091201 0.037679 -0.006936 0.000757 0.008195 -0.187860 50 -0.135887 -0.057270 0.002524 -0.001165 0.022042 -0.277642 51 -0.270510 -0.074014 -0.004910 -0.003364 0.024044 -0.198466 52 -0.149740 0.036965 -0.022116 0.012429 -0.147016 -0.112253 53 0.035126 -0.006773 0.020535 -0.009105 0.053721 0.037833 54 0.022951 -0.032328 -0.021785 0.016448 -0.044573 0.025480 55 0.063566 0.032766 -0.057356 0.040093 -0.153780 0.006335 56 0.035779 0.056529 -0.013565 0.013879 -0.079631 -0.018885 57 -0.085471 -0.078897 0.002718 -0.000150 -0.016426 0.119656 58 0.000308 -0.075896 0.004686 -0.000076 -0.012751 0.137793 59 0.077519 -0.060878 0.005312 0.000128 -0.007707 0.131852 60 0.133989 -0.090683 0.007278 0.000590 0.004520 0.049317 61 0.049134 0.030639 0.000258 -0.000385 0.009674 -0.097311 62 -0.034176 0.132751 -0.006224 -0.001072 0.011866 -0.210907 63 -0.025798 0.103874 -0.007900 0.000166 -0.010247 0.049309 64 -0.081691 0.030216 -0.006339 0.001059 -0.020786 0.208199 65 -0.117517 -0.039482 -0.003912 0.001711 -0.026470 0.312798 66 -0.117743 -0.132118 0.008120 0.000103 0.018270 -0.095177 67 -0.022370 -0.097612 0.007611 -0.000415 0.016698 -0.135329 68 0.065838 -0.050839 0.005856 -0.000705 0.012337 -0.146820 69 0.098932 -0.043279 0.004911 -0.000826 -0.000832 -0.068428 70 0.054199 0.042530 -0.002279 0.000144 -0.007994 0.082871 71 0.006328 0.110403 -0.008082 0.001087 -0.013244 0.201311 72 -0.098749 0.357583 -0.024317 0.000262 -0.016303 0.255229 73 0.080866 0.024707 -0.000210 -0.000215 -0.005812 0.071220 74 0.217330 -0.268793 0.019523 0.000033 -0.000660 -0.110097 75 0.155135 0.391081 -0.017349 -0.000703 0.028306 -0.254685 76 0.151599 0.192868 -0.006752 -0.000039 0.011121 -0.076878 77 0.123604 -0.012372 0.004260 -0.000268 -0.000170 0.091615 78 -0.196794 0.354017 -0.023117 -0.000538 0.008765 -0.231282 79 0.081185 0.010133 0.001891 -0.000350 0.011208 -0.095216 80 0.313476 -0.297678 0.024471 -0.000204 0.009697 0.048604 81 0.085916 0.125819 -0.005591 -0.000543 0.000404 -0.073481 82 0.340150 0.039807 0.006301 -0.001436 0.021008 -0.238935 83 0.504886 -0.041603 0.015966 -0.001937 0.035861 -0.352563 84 0.252729 0.427109 -0.024831 0.000380 -0.027722 0.196528 85 0.207008 0.226344 -0.011114 -0.000232 -0.011129 0.023264 86 0.129158 0.012284 0.002502 -0.000729 0.008177 -0.125776 72 73 74 75 76 77 0 -0.004067 -0.011467 -0.000352 -0.000057 0.000004 -0.000022 1 0.003194 0.014405 0.000118 0.000035 0.000016 0.000023 2 -0.003851 -0.011862 -0.000342 -0.000065 0.000005 -0.000017 3 0.007137 0.044523 0.000315 -0.000026 -0.000065 -0.000058 4 0.001693 0.013250 0.000843 0.000579 -0.000275 -0.000231 5 0.004830 0.034847 -0.000042 -0.000040 -0.000009 -0.000018 6 0.003239 0.006065 0.000791 -0.000144 -0.000001 0.000062 7 -0.009451 -0.029686 0.000368 -0.000329 -0.000016 0.000019 8 0.005158 0.019082 0.000736 -0.000034 -0.000018 0.000030 9 0.014810 0.169193 -0.000685 -0.000034 0.000013 -0.000060 10 0.063421 0.558627 -0.000427 -0.000043 0.000010 -0.000030 11 -0.018136 -0.127855 -0.000457 -0.000030 0.000003 -0.000040 12 -0.013083 -0.123969 0.000143 0.000011 -0.000002 0.000016 13 -0.034131 -0.311730 0.000305 0.000027 -0.000002 0.000027 14 0.005461 0.045834 0.000018 0.000004 0.000002 0.000002 15 0.003917 0.018422 0.000153 0.000004 -0.000002 0.000010 16 -0.015150 -0.117437 -0.000053 -0.000038 -0.000001 -0.000011 17 0.012575 0.087841 0.000138 0.000028 -0.000001 0.000014 18 -0.028578 -0.171725 -0.000621 0.000127 0.000037 0.000006 19 -0.010950 -0.095383 -0.000814 0.000167 0.000046 -0.000006 20 -0.026613 -0.165904 0.000290 -0.000083 -0.000019 0.000000 21 0.006427 0.035057 0.000944 0.000053 -0.000020 0.000089 22 0.065317 0.510255 0.000171 -0.000020 -0.000006 0.000014 23 -0.039482 -0.314658 0.000593 0.000028 -0.000011 0.000059 24 0.001822 0.009282 -0.000027 0.000076 0.000015 -0.000055 25 -0.000766 0.005996 0.000286 -0.000034 -0.000002 0.000118 26 0.001464 0.005714 -0.000097 0.000004 0.000015 -0.000057 27 -0.000838 -0.003351 -0.000143 -0.000356 0.000050 0.000045 28 0.001862 -0.029647 -0.000738 0.000473 -0.000005 -0.000102 29 -0.000828 0.001847 -0.000151 -0.000394 0.000031 0.000031 30 -0.005766 -0.072012 -0.000675 -0.001535 -0.000088 -0.000319 31 0.001443 -0.064821 -0.001904 0.002598 0.000159 0.000253 32 -0.003818 -0.046554 0.000024 -0.001209 -0.000074 -0.000280 33 0.003673 0.045538 0.000781 0.001040 -0.000041 0.000093 34 -0.004619 0.049164 0.001709 0.000158 -0.000103 0.000002 35 0.002152 0.029020 -0.000191 0.000708 -0.000005 -0.000122 36 -0.027771 -0.001922 -0.030064 0.049628 0.000134 0.000330 37 -0.008908 -0.009568 0.036013 -0.028807 -0.000036 0.000013 38 0.008268 -0.005170 0.054978 0.070342 -0.000730 0.000724 39 -0.000825 0.084591 -0.005538 0.014919 0.001106 0.002704 40 0.008279 0.135569 0.009328 -0.023115 -0.001504 -0.003529 41 0.000278 0.071683 -0.005439 0.013230 0.001025 0.002353 42 0.003576 0.013498 0.000570 -0.000599 -0.000106 0.000853 43 0.002555 0.018045 -0.000335 0.000266 0.000126 -0.000894 44 0.003537 0.009013 0.000688 -0.000372 -0.000097 0.000781 45 0.001024 -0.028982 0.003445 0.000956 -0.000398 -0.000020 46 -0.003649 0.066628 0.003110 0.001653 -0.000267 0.000107 47 0.000429 -0.032838 0.002934 0.000907 -0.000270 0.000052 48 0.210781 -0.029195 0.000480 0.000765 0.002109 0.000076 49 0.066421 -0.011228 0.000170 0.000422 0.000994 -0.001021 50 -0.067759 0.006959 0.001155 0.000826 -0.000195 -0.001826 51 -0.031342 0.001310 0.074477 0.041879 -0.003376 0.000840 52 0.041382 -0.045208 -0.254231 -0.111923 0.002186 -0.000785 53 -0.009646 0.005553 -0.875234 -0.363420 0.010417 -0.003854 54 -0.036470 0.015727 0.273084 -0.646389 -0.000276 -0.004507 55 0.006015 0.009286 -0.187197 0.439140 -0.000089 0.002780 56 0.045619 -0.012656 0.220416 -0.483435 0.000566 -0.003029 57 -0.297857 0.039745 0.000753 0.000148 0.017286 -0.011640 58 -0.141309 0.019555 -0.000070 -0.000421 -0.020667 0.012550 59 0.022854 -0.001683 -0.001148 -0.000864 -0.052246 0.032656 60 0.244523 -0.030402 -0.000290 0.000088 0.025082 -0.005916 61 0.035503 -0.005115 0.000011 0.000089 0.027130 -0.007203 62 -0.156339 0.018138 0.000021 0.000113 0.025289 -0.007352 63 -0.128346 0.016394 -0.000030 0.000038 -0.023536 -0.013011 64 -0.038841 0.006346 -0.000054 -0.000069 -0.007109 -0.003351 65 0.046192 -0.003571 -0.000077 -0.000156 0.008581 0.005708 66 0.275554 -0.035417 -0.000067 0.000313 0.007037 0.011893 67 0.120740 -0.016027 0.000097 0.000181 -0.008072 -0.015064 68 -0.036652 0.003828 0.000135 0.000045 -0.019917 -0.036061 69 -0.271871 0.034800 0.000656 -0.000544 0.011661 0.034904 70 -0.032593 0.004692 0.000052 -0.000159 0.013258 0.037987 71 0.182611 -0.022497 -0.000199 -0.000093 0.012385 0.034050 72 0.229089 -0.029985 -0.003156 0.003051 -0.143923 -0.413584 73 -0.071007 0.009869 -0.003178 0.002268 -0.155423 -0.444104 74 -0.316757 0.041369 -0.003209 0.001950 -0.137522 -0.391403 75 0.298869 -0.040785 -0.005264 -0.003045 -0.215302 0.135144 76 0.212438 -0.028583 0.001401 0.001769 0.233806 -0.145456 77 0.103376 -0.012233 0.010139 0.006427 0.607857 -0.378975 78 -0.149156 0.016569 -0.000721 -0.001046 -0.308487 0.080886 79 0.065359 -0.008874 -0.000637 -0.001204 -0.323857 0.085346 80 0.245333 -0.030155 -0.000333 -0.001103 -0.292655 0.077587 81 -0.143126 0.017393 0.000637 -0.001472 0.283947 0.156959 82 -0.041675 0.003897 -0.000099 -0.000614 0.083541 0.045921 83 0.054326 -0.008784 -0.000199 0.000540 -0.107671 -0.059839 84 -0.223810 0.028860 -0.000098 0.000364 -0.086325 -0.155037 85 -0.182796 0.022808 -0.000435 -0.000490 0.095730 0.172279 86 -0.108283 0.013113 -0.000480 -0.000989 0.238637 0.429305 78 79 80 81 82 83 0 -0.000008 0.000415 -0.000006 -0.000008 -0.001181 -0.018307 1 -0.000031 0.009884 0.000211 0.000063 0.000532 -0.082172 2 -0.000011 -0.001067 -0.000030 -0.000022 -0.001043 -0.002472 3 0.000122 -0.027668 -0.000572 -0.000112 0.000663 0.214550 4 0.000522 -0.128336 -0.002638 -0.000584 -0.000685 0.949014 5 0.000021 -0.003112 -0.000071 -0.000001 0.000630 0.030746 6 0.000026 -0.000139 0.000035 0.000060 0.001745 -0.001787 7 0.000052 0.000306 0.000008 0.000095 0.003926 0.000941 8 0.000039 -0.000149 0.000016 0.000045 0.000813 -0.001594 9 -0.000034 -0.000016 -0.000030 -0.000045 0.000168 -0.000130 10 -0.000020 -0.000020 -0.000013 -0.000030 -0.000629 -0.000921 11 -0.000012 -0.000040 -0.000024 -0.000026 0.000307 0.000267 12 0.000005 0.000071 0.000013 0.000010 -0.000146 -0.000174 13 0.000013 -0.000033 0.000018 0.000023 0.000012 0.000346 14 0.000000 0.000058 -0.000000 0.000002 -0.000086 -0.000257 15 0.000007 0.000023 0.000010 0.000016 0.000308 0.000145 16 0.000010 0.000014 -0.000004 0.000018 0.001180 0.000157 17 0.000006 0.000015 0.000006 0.000004 -0.000384 0.000070 18 -0.000105 -0.000252 0.000015 -0.000161 -0.007493 0.000168 19 -0.000129 -0.000291 0.000013 -0.000211 -0.009487 0.000623 20 0.000043 0.000072 -0.000002 0.000057 0.003041 -0.000606 21 0.000070 0.000384 0.000061 0.000128 0.002823 -0.000775 22 0.000032 0.000106 0.000013 0.000059 0.002309 -0.000580 23 0.000048 0.000262 0.000036 0.000077 0.001494 -0.000075 24 -0.000144 0.048315 0.000932 0.000132 -0.000065 0.007030 25 0.000152 -0.054062 -0.001005 -0.000141 0.001085 -0.005392 26 -0.000143 0.045257 0.000872 0.000115 -0.000189 0.006214 27 -0.000004 -0.006081 -0.000115 0.000012 0.001571 -0.011046 28 0.000033 -0.000708 -0.000072 0.000024 0.001655 -0.004669 29 0.000003 -0.004548 -0.000084 0.000009 0.000954 -0.007788 30 0.000259 0.000988 -0.000184 0.000536 0.044931 0.001208 31 -0.000447 -0.000779 0.000200 -0.000889 -0.063428 0.000382 32 0.000228 0.000804 -0.000175 0.000482 0.039540 0.000828 33 0.000075 -0.000542 0.000056 0.000081 -0.000292 -0.000603 34 0.000148 0.000281 0.000026 0.000090 -0.000976 -0.000300 35 0.000061 -0.000450 -0.000061 0.000033 -0.000145 -0.000404 36 -0.000215 0.000007 0.000092 -0.000226 0.001546 -0.000050 37 -0.000107 0.000073 0.000125 -0.000056 -0.001557 -0.000032 38 0.000479 0.000013 0.000352 0.000073 0.001379 -0.000175 39 -0.003486 -0.008282 0.001850 -0.007112 -0.530926 -0.005041 40 0.004582 0.010918 -0.002410 0.009386 0.702429 0.005770 41 -0.003080 -0.007224 0.001602 -0.006217 -0.462490 -0.004256 42 0.001671 -0.559771 -0.010646 -0.001462 0.006818 -0.062949 43 -0.001819 0.613414 0.011682 0.001635 -0.007486 0.064630 44 0.001537 -0.522633 -0.009936 -0.001386 0.006526 -0.058282 45 -0.000207 0.083070 0.001800 -0.000143 -0.028635 0.138180 46 -0.000123 0.040897 0.000939 -0.000141 -0.015650 0.071559 47 -0.000115 0.057721 0.001299 -0.000045 -0.019650 0.095586 48 -0.002134 0.000019 -0.000278 -0.000923 0.000059 0.000037 49 -0.000709 0.000009 -0.001280 -0.000146 0.000154 -0.000021 50 0.000652 0.000036 -0.001964 0.000565 -0.000066 0.000002 51 0.002886 -0.000016 0.000104 0.001322 0.000175 -0.000095 52 -0.001439 -0.000065 -0.000217 -0.000349 0.001292 0.000314 53 -0.007527 -0.000195 -0.001093 -0.002799 -0.001094 0.001781 54 0.001547 0.000270 -0.000950 0.001865 -0.022444 -0.000063 55 0.000032 -0.000364 0.000616 -0.000551 0.018737 0.000206 56 -0.000212 0.000301 -0.000597 0.000700 -0.016915 -0.000039 57 -0.013480 0.000161 -0.010381 -0.005719 0.000109 -0.000004 58 0.014118 -0.000105 0.008208 0.004105 -0.000113 -0.000006 59 0.037180 -0.000309 0.023887 0.012435 -0.000304 0.000005 60 0.021271 -0.000612 0.031728 0.020613 -0.000258 0.000008 61 0.020049 -0.000642 0.032746 0.023150 -0.000301 0.000012 62 0.016063 -0.000582 0.028989 0.022069 -0.000258 0.000012 63 -0.048120 -0.000562 0.013009 0.054725 -0.000464 0.000002 64 -0.014472 -0.000123 0.001840 0.016238 -0.000147 -0.000003 65 0.017690 0.000272 -0.008346 -0.020448 0.000166 -0.000006 66 0.006583 0.000346 -0.018518 0.014635 -0.000212 0.000008 67 -0.003237 -0.000305 0.017527 -0.018376 0.000226 -0.000006 68 -0.011280 -0.000835 0.046095 -0.044091 0.000604 -0.000024 69 -0.022902 -0.000379 0.021129 -0.012981 0.000576 0.000021 70 -0.024744 -0.000387 0.021120 -0.012368 0.000629 0.000018 71 -0.022022 -0.000321 0.017409 -0.009634 0.000570 0.000027 72 0.262472 0.003989 -0.221216 0.126652 -0.006503 -0.000297 73 0.282414 0.004268 -0.235976 0.134379 -0.006997 -0.000302 74 0.249106 0.003696 -0.206669 0.116891 -0.006157 -0.000295 75 0.149083 -0.001294 0.096245 0.049358 -0.001139 -0.000010 76 -0.160876 0.001359 -0.100673 -0.050795 0.001187 0.000025 77 -0.419064 0.003551 -0.264802 -0.134325 0.002928 0.000053 78 -0.223683 0.006846 -0.352137 -0.238236 0.003055 -0.000166 79 -0.232098 0.007184 -0.367866 -0.250947 0.003191 -0.000142 80 -0.207244 0.006475 -0.330755 -0.227399 0.002848 -0.000141 81 0.561352 0.006417 -0.154119 -0.603269 0.005054 -0.000115 82 0.165046 0.001858 -0.043310 -0.177242 0.001501 -0.000027 83 -0.212415 -0.002506 0.061940 0.228448 -0.001928 0.000036 84 -0.051094 -0.003544 0.192624 -0.174099 0.002430 -0.000100 85 0.053004 0.003817 -0.209437 0.194465 -0.002625 0.000089 86 0.134840 0.009589 -0.525099 0.483356 -0.006612 0.000270 84 85 86 0 -0.005244 0.000321 -0.000069 1 -0.015163 0.000190 0.000019 2 -0.001966 0.000276 0.000004 3 0.037289 -0.000177 0.000085 4 0.161424 -0.000897 -0.000202 5 0.005707 -0.000080 0.000040 6 0.000334 -0.000739 -0.000245 7 0.000539 -0.000654 0.000093 8 0.000193 -0.000594 -0.000309 9 -0.000458 -0.000415 0.000945 10 -0.000335 0.001062 0.000502 11 -0.000226 -0.000437 0.000496 12 0.000075 0.000165 -0.000191 13 0.000231 0.000769 -0.000594 14 -0.000015 -0.000389 0.000140 15 0.000084 0.023710 0.059145 16 -0.000044 -0.024732 0.062405 17 0.000068 0.041693 0.009672 18 0.000012 0.276996 -0.315033 19 -0.000135 0.569406 -0.654993 20 0.000071 -0.168691 0.200540 21 0.000411 -0.595578 -0.513127 22 -0.000051 -0.246909 -0.208109 23 0.000415 -0.389713 -0.342586 24 0.006869 -0.000233 0.000028 25 -0.009418 -0.000343 0.000024 26 0.006697 -0.000123 0.000034 27 0.064160 0.000076 -0.000005 28 0.035278 0.000320 -0.000039 29 0.044248 -0.000009 0.000015 30 -0.003111 0.000800 -0.000235 31 0.001447 0.000016 0.000202 32 -0.002453 0.000446 -0.000174 33 -0.000039 -0.000373 0.000014 34 0.001412 -0.000388 0.000064 35 -0.000272 -0.000198 0.000022 36 0.000215 0.000001 0.000011 37 0.000188 0.000188 -0.000006 38 0.000525 0.000068 -0.000007 39 0.018066 -0.005245 0.003616 40 -0.023947 0.007166 -0.005091 41 0.015907 -0.006377 0.004557 42 -0.070585 -0.000176 0.000011 43 0.081236 0.000239 0.000064 44 -0.066380 -0.000191 -0.000064 45 -0.735061 -0.000653 0.000013 46 -0.386412 -0.000218 0.000029 47 -0.507867 -0.000431 0.000022 48 -0.000061 0.000020 0.000003 49 -0.000000 -0.000032 0.000005 50 -0.000032 -0.000006 -0.000001 51 0.000377 -0.000000 -0.000005 52 -0.002253 -0.000639 0.000029 53 -0.004978 -0.001029 0.000037 54 0.000807 0.000115 0.000002 55 -0.002523 -0.000189 -0.000006 56 0.000456 0.000132 0.000002 57 -0.000041 -0.000013 0.000004 58 0.000026 0.000003 0.000004 59 0.000021 0.000028 -0.000004 60 0.000005 0.000004 0.000003 61 0.000002 0.000002 0.000004 62 -0.000015 0.000007 -0.000003 63 0.000019 -0.000001 0.000004 64 0.000014 -0.000002 0.000001 65 0.000007 0.000007 -0.000002 66 -0.000021 0.000006 0.000004 67 -0.000006 0.000000 -0.000000 68 0.000015 -0.000003 -0.000001 69 -0.000023 -0.000004 0.000006 70 0.000039 0.000002 0.000003 71 0.000006 0.000008 0.000001 72 0.000159 0.000023 -0.000017 73 0.000035 0.000001 -0.000037 74 0.000026 -0.000081 -0.000024 75 0.000192 0.000062 -0.000000 76 -0.000265 -0.000041 0.000008 77 -0.000484 -0.000102 0.000000 78 0.000060 -0.000078 0.000003 79 0.000026 -0.000060 0.000004 80 0.000045 -0.000030 -0.000006 81 -0.000039 -0.000030 0.000003 82 -0.000032 -0.000007 -0.000000 83 0.000028 0.000015 -0.000002 84 0.000070 -0.000041 0.000010 85 -0.000047 0.000026 -0.000007 86 -0.000177 0.000092 -0.000009 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 8.28 52.950388 ( -4.157336 3.579804 4.780371) 9: 59.33 3.318470 ( -0.185005 -1.221852 -1.338403) 10: 74.85 208.524783 (-10.207004 6.760957 7.657108) 11: 135.53 5.619670 ( 0.130711 -1.701069 -1.645888) 12: 159.93 27.436770 ( -0.480019 2.621697 4.509219) 13: 167.00 1.785360 ( -0.112374 1.328923 0.081830) 14: 223.33 6.996453 ( 0.181297 2.502314 0.837860) 15: 276.79 2.835383 ( -0.400732 0.689041 1.483246) 16: 349.85 13.948596 ( -3.380922 -0.731875 1.407948) 17: 351.94 16.654681 ( 0.068782 0.416431 4.059130) 18: 382.93 4.639515 ( 1.646365 -1.388554 0.030263) 19: 406.72 0.319676 ( 0.300133 0.476590 -0.049583) 20: 414.26 14.375182 ( 2.871728 0.531149 -2.417900) 21: 460.65 11.854180 ( 0.287889 -2.999425 1.665759) 22: 492.59 2.162925 ( 0.917323 -0.917300 0.692824) 23: 514.57 1.579308 ( 0.830428 -0.648882 0.684580) 24: 550.28 5.174319 ( 1.913341 1.226107 0.100532) 25: 591.81 123.728078 ( -6.404449 1.824392 8.909697) 26: 609.78 10.227334 ( 1.255897 2.582310 1.407740) 27: 622.67 4.017660 ( 1.310024 0.017408 1.516969) 28: 632.62 9.120108 ( -0.110631 -0.520843 2.972640) 29: 638.01 21.893097 ( 3.909220 -2.070093 1.525062) 30: 664.10 18.972782 ( -1.692405 1.077774 3.866128) 31: 707.18 81.540803 ( 3.244145 -7.481976 3.877674) 32: 730.40 39.541305 ( -4.086787 3.435862 -3.321795) 33: 754.80 19.701888 ( -0.212864 -4.281539 1.151086) 34: 767.55 27.833672 ( -1.573098 -2.424524 -4.413696) 35: 819.18 5.040238 ( 0.472954 -0.401460 2.157633) 36: 848.56 0.126317 ( 0.171283 0.299109 0.086682) 37: 888.55 10.795926 ( 2.423931 1.636874 1.497040) 38: 897.04 22.174228 ( -3.539631 -2.298690 2.088365) 39: 918.56 3.414516 ( -0.362079 -1.811240 0.053147) 40: 932.45 1.173303 ( 0.432830 -0.387912 -0.914048) 41: 963.66 23.844457 ( 3.909253 2.296296 1.813621) 42: 965.31 70.635415 ( 6.783145 3.671570 3.338253) 43: 988.73 3.807073 ( 1.627133 0.484572 0.961615) 44: 1009.67 25.088649 ( -3.611281 -3.248308 -1.223026) 45: 1019.20 88.756502 ( 6.204328 6.640868 2.482274) 46: 1039.80 403.423448 ( 14.226808 11.600375 8.151852) 47: 1049.08 5.716788 ( -1.443589 -0.284737 1.884612) 48: 1076.01 78.802792 ( 5.712672 5.827995 3.493227) 49: 1096.29 61.068065 ( -3.089503 -6.350925 -3.344965) 50: 1104.09 200.542640 ( 6.605277 12.519752 0.410809) 51: 1110.34 5.763964 ( -0.591338 -2.251161 -0.588691) 52: 1157.02 0.053740 ( 0.216509 0.051553 -0.064857) 53: 1179.75 2.131090 ( -0.775973 -1.131812 -0.497952) 54: 1209.91 225.147156 ( -9.706373 -8.667433 -7.470547) 55: 1216.72 34.086967 ( 3.742697 3.431916 2.881170) 56: 1232.07 186.097394 ( -9.674353 -8.553423 -4.398094) 57: 1311.20 18.759079 ( 2.686498 -0.226951 3.389735) 58: 1319.97 6.666018 ( 1.511794 1.063743 -1.802484) 59: 1345.84 493.949697 ( 17.635695 8.598255 10.440400) 60: 1357.83 46.151555 ( -4.703131 0.652793 -4.858598) 61: 1382.74 14.644416 ( -0.921690 2.861188 -2.368229) 62: 1384.70 241.477580 ( 11.616146 1.206264 10.251228) 63: 1428.89 72.664943 ( 6.567095 -1.736843 5.149911) 64: 1446.65 28.765548 ( 4.037773 2.025908 -2.890957) 65: 1450.06 121.107181 ( -6.720094 -8.345101 -2.511337) 66: 1475.80 14.363229 ( -1.035495 2.273119 2.850247) 67: 1519.10 11.413031 ( 2.980751 0.345692 -1.551983) 68: 1527.10 141.118625 ( -7.858201 -7.856409 -4.200493) 69: 1578.33 374.092401 ( 13.944613 3.347379 12.978260) 70: 1615.92 218.426380 ( -5.850233 -13.568184 -0.324853) 71: 1632.85 3.895442 ( -1.281147 -1.183781 -0.923454) 72: 1650.68 27.625762 ( 2.773546 4.312746 -1.154741) 73: 1656.37 751.176145 ( 7.971393 25.508489 -6.078656) 74: 3030.34 84.984226 ( -0.470382 7.496836 5.344194) 75: 3096.27 6.672001 ( 1.410906 0.433818 2.119705) 76: 3165.68 4.561982 ( 1.728608 -0.014516 -1.254466) 77: 3169.73 2.281396 ( 0.710050 0.987688 0.895376) 78: 3177.90 6.741477 ( -2.004248 0.241232 1.632874) 79: 3184.72 6.448500 ( 1.619989 -1.221044 1.527477) 80: 3185.42 30.219877 ( 1.392877 3.237502 4.218809) 81: 3195.72 14.722018 ( 3.306633 1.130584 -1.584290) 82: 3204.50 2.436872 ( 1.202122 0.518430 0.850297) 83: 3230.57 2.547507 ( 0.827294 -1.121971 0.777350) 84: 3248.78 0.872841 ( 0.287226 -0.835387 0.304090) 85: 3593.40 138.208765 ( -7.088390 2.739807 -8.969780) 86: 3719.37 92.792323 ( -6.931684 -6.532904 -1.437094) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 79 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 213.26 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. 8.28 E(vib) ... 0.58 freq. 59.33 E(vib) ... 0.51 freq. 74.85 E(vib) ... 0.49 freq. 135.53 E(vib) ... 0.42 freq. 159.93 E(vib) ... 0.39 freq. 167.00 E(vib) ... 0.39 freq. 223.33 E(vib) ... 0.33 freq. 276.79 E(vib) ... 0.28 freq. 349.85 E(vib) ... 0.23 freq. 351.94 E(vib) ... 0.23 freq. 382.93 E(vib) ... 0.20 freq. 406.72 E(vib) ... 0.19 freq. 414.26 E(vib) ... 0.19 freq. 460.65 E(vib) ... 0.16 freq. 492.59 E(vib) ... 0.14 freq. 514.57 E(vib) ... 0.13 freq. 550.28 E(vib) ... 0.12 freq. 591.81 E(vib) ... 0.10 freq. 609.78 E(vib) ... 0.10 freq. 622.67 E(vib) ... 0.09 freq. 632.62 E(vib) ... 0.09 freq. 638.01 E(vib) ... 0.09 freq. 664.10 E(vib) ... 0.08 freq. 707.18 E(vib) ... 0.07 freq. 730.40 E(vib) ... 0.06 freq. 754.80 E(vib) ... 0.06 freq. 767.55 E(vib) ... 0.06 freq. 819.18 E(vib) ... 0.05 freq. 848.56 E(vib) ... 0.04 freq. 888.55 E(vib) ... 0.04 freq. 897.04 E(vib) ... 0.03 freq. 918.56 E(vib) ... 0.03 freq. 932.45 E(vib) ... 0.03 freq. 963.66 E(vib) ... 0.03 freq. 965.31 E(vib) ... 0.03 freq. 988.73 E(vib) ... 0.02 freq. 1009.67 E(vib) ... 0.02 freq. 1019.20 E(vib) ... 0.02 freq. 1039.80 E(vib) ... 0.02 freq. 1049.08 E(vib) ... 0.02 freq. 1076.01 E(vib) ... 0.02 freq. 1096.29 E(vib) ... 0.02 freq. 1104.09 E(vib) ... 0.02 freq. 1110.34 E(vib) ... 0.02 freq. 1157.02 E(vib) ... 0.01 freq. 1179.75 E(vib) ... 0.01 freq. 1209.91 E(vib) ... 0.01 freq. 1216.72 E(vib) ... 0.01 freq. 1232.07 E(vib) ... 0.01 freq. 1311.20 E(vib) ... 0.01 freq. 1319.97 E(vib) ... 0.01 freq. 1345.84 E(vib) ... 0.01 freq. 1357.83 E(vib) ... 0.01 freq. 1382.74 E(vib) ... 0.01 freq. 1384.70 E(vib) ... 0.00 freq. 1428.89 E(vib) ... 0.00 freq. 1446.65 E(vib) ... 0.00 freq. 1450.06 E(vib) ... 0.00 freq. 1475.80 E(vib) ... 0.00 freq. 1519.10 E(vib) ... 0.00 freq. 1527.10 E(vib) ... 0.00 freq. 1578.33 E(vib) ... 0.00 freq. 1615.92 E(vib) ... 0.00 freq. 1632.85 E(vib) ... 0.00 freq. 1650.68 E(vib) ... 0.00 freq. 1656.37 E(vib) ... 0.00 freq. 3030.34 E(vib) ... 0.00 freq. 3096.27 E(vib) ... 0.00 freq. 3165.68 E(vib) ... 0.00 freq. 3169.73 E(vib) ... 0.00 freq. 3177.90 E(vib) ... 0.00 freq. 3184.72 E(vib) ... 0.00 freq. 3185.42 E(vib) ... 0.00 freq. 3195.72 E(vib) ... 0.00 freq. 3204.50 E(vib) ... 0.00 freq. 3230.57 E(vib) ... 0.00 freq. 3248.78 E(vib) ... 0.00 freq. 3593.40 E(vib) ... 0.00 freq. 3719.37 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 ... -686.73114462 Eh Zero point energy ... 0.23181756 Eh 145.47 kcal/mol Thermal vibrational correction ... 0.01010342 Eh 6.34 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 -686.48639110 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01293596 Eh 8.12 kcal/mol Non-thermal (ZPE) correction 0.23181756 Eh 145.47 kcal/mol ----------------------------------------------------------------------- Total correction 0.24475352 Eh 153.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -686.48639110 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -686.48544689 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: 0.044757 0.008312 0.007870 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 ... 0.01760003 Eh 11.04 kcal/mol Rotational entropy ... 0.01552581 Eh 9.74 kcal/mol Translational entropy ... 0.01994384 Eh 12.51 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.05372413 Eh 33.71 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -686.48544689 Eh Total entropy correction ... -0.05372413 Eh -33.71 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -686.53917103 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.19197359 Eh 120.46 kcal/mol Timings for individual modules: Sum of individual times ... 9914.976 sec (= 165.250 min) GTO integral calculation ... 57.741 sec (= 0.962 min) 0.6 % SCF iterations ... 5515.930 sec (= 91.932 min) 55.6 % SCF Gradient evaluation ... 1314.243 sec (= 21.904 min) 13.3 % Geometry relaxation ... 12.561 sec (= 0.209 min) 0.1 % Analytical frequency calculation... 3014.500 sec (= 50.242 min) 30.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 45 minutes 31 seconds 994 msec