***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.3 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE 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 and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients 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 : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density 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, DLPNO-MP2 response 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, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : 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) 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, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Shared memory : Shared parallel matrices ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP 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 the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.inp | 1> !Opt Freq RKS B3LYP def2-SVP def2/J Normalprint Printbasis PrintMOs PAL8 | 2> | 3> | 4> %plots | 5> dim1 100 | 6> dim2 100 | 7> dim3 100 | 8> Format Gaussian_Cube | 9> ElDens("electrondensity"); | 10> end | 11> | 12> !AIM | 13> | 14> * xyz 0 1 | 15> C -2.25327310212137 1.81966496422350 0.12443680472283 | 16> C -0.74122870930336 1.68518428429279 -0.03510992744380 | 17> C -0.31400755421110 2.10530929315722 -1.43832753496777 | 18> C -0.30569443301559 0.23916112378267 0.25850495714654 | 19> C 1.18739451162099 0.08929177345375 0.24170663086221 | 20> C 1.95420420259635 0.57576975062020 1.29327810773935 | 21> C 3.33257210683927 0.47286609539297 1.27518891860018 | 22> C 3.98037498920891 -0.12849821546096 0.20524561611167 | 23> C 3.21936282726388 -0.61626884488324 -0.84917369741642 | 24> C 1.84126624584277 -0.50658655849137 -0.82899756009641 | 25> C 5.48911959096557 -0.26007164497734 0.19249595679597 | 26> C 5.92272494561385 -1.72514221101991 0.23297473572909 | 27> C 5.97755183603177 0.41404767743391 -1.07112702575241 | 28> O 6.10898616769363 -0.10753172401985 -2.14492467828592 | 29> O 6.21957244309290 1.71670847803944 -0.86998792235845 | 30> H -2.76786133891647 1.15999536110539 -0.57121816055912 | 31> H -2.56105038332721 1.55959413022395 1.13496948694643 | 32> H -2.56768245693538 2.84125525970037 -0.07662131128575 | 33> H -0.25120334803466 2.34544374950752 0.68901821437850 | 34> H -0.78934318465451 1.47239044295973 -2.18507138323208 | 35> H -0.60235374612103 3.13645555608537 -1.63025222406755 | 36> H 0.76446721558358 2.02261539815542 -1.55172008159011 | 37> H -0.68646897449712 -0.04672392453263 1.24224445880117 | 38> H -0.75362394974074 -0.42337747742817 -0.48470216457906 | 39> H 1.46565138196075 1.03947501820609 2.13835194105707 | 40> H 3.91016503428110 0.85970900077522 2.10251889152243 | 41> H 3.70997886924165 -1.07394360321765 -1.69536486824487 | 42> H 1.26527539184285 -0.88999543769578 -1.65903300289167 | 43> H 5.89981037435443 0.28500270657772 1.04639858454446 | 44> H 5.61522859513097 -2.23088151803164 -0.67783291762565 | 45> H 7.00454497725999 -1.79705481180492 0.31700856284799 | 46> H 5.46783293548977 -2.22329366056479 1.08533853313822 | 47> H 6.48750653896399 2.14322956843526 -1.69921594054777 | 48> | 49> ** ****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 Strict Convergence .... False ------------------------------------------------------------------------------ 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 = 7.085e-03 Small eigenvalue found = 1.157e-02 Small eigenvalue found = 2.127e-02 Small eigenvalue found = 2.715e-02 The first mode is .... 78 The number of degrees of freedom .... 93 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5264 0.378584 2. B(C 2,C 1) 1.5258 0.379394 3. B(C 3,C 1) 1.5385 0.362133 4. B(C 4,C 3) 1.5007 0.416051 5. B(C 5,C 4) 1.3894 0.626152 6. B(C 6,C 5) 1.3823 0.642670 7. B(C 7,C 6) 1.3878 0.629802 8. B(C 8,C 7) 1.3888 0.627479 9. B(C 9,C 8) 1.3826 0.642010 10. B(C 9,C 4) 1.3889 0.627340 11. B(C 10,C 7) 1.5145 0.395428 12. B(C 11,C 10) 1.5284 0.375742 13. B(C 12,C 10) 1.5132 0.397371 14. B(O 13,C 12) 1.2010 1.120570 15. B(O 14,C 12) 1.3401 0.672102 16. B(H 15,C 0) 1.0881 0.362659 17. B(H 16,C 0) 1.0879 0.362880 18. B(H 17,C 0) 1.0876 0.363258 19. B(H 18,C 1) 1.0956 0.352715 20. B(H 19,C 2) 1.0882 0.362503 21. B(H 20,C 2) 1.0878 0.363064 22. B(H 21,C 2) 1.0876 0.363332 23. B(H 22,C 3) 1.0929 0.356265 24. B(H 23,C 3) 1.0918 0.357770 25. B(H 24,C 5) 1.0807 0.372651 26. B(H 25,C 6) 1.0806 0.372727 27. B(H 26,C 8) 1.0799 0.373696 28. B(H 27,C 9) 1.0806 0.372733 29. B(H 28,C 10) 1.0931 0.355989 30. B(H 29,C 11) 1.0862 0.365121 31. B(H 30,C 11) 1.0875 0.363477 32. B(H 31,C 11) 1.0870 0.364068 33. B(H 32,O 14) 0.9702 0.500795 34. A(C 1,C 0,H 15) 110.3804 0.325408 35. A(H 15,C 0,H 17) 108.3342 0.291563 36. A(C 1,C 0,H 17) 110.4750 0.325496 37. A(H 16,C 0,H 17) 108.3290 0.291591 38. A(C 1,C 0,H 16) 110.8721 0.325441 39. A(H 15,C 0,H 16) 108.3695 0.291515 40. A(C 0,C 1,C 3) 110.0781 0.362249 41. A(C 2,C 1,H 18) 108.4611 0.324039 42. A(C 2,C 1,C 3) 110.7967 0.362381 43. A(C 3,C 1,H 18) 108.2801 0.321574 44. A(C 0,C 1,H 18) 108.7158 0.323925 45. A(C 0,C 1,C 2) 110.4409 0.365144 46. A(C 1,C 2,H 19) 110.4042 0.325499 47. A(H 20,C 2,H 21) 108.4542 0.291624 48. A(C 1,C 2,H 20) 110.4297 0.325582 49. A(H 19,C 2,H 21) 108.5051 0.291553 50. A(C 1,C 2,H 21) 110.6470 0.325622 51. A(H 19,C 2,H 20) 108.3296 0.291519 52. A(C 1,C 3,H 23) 108.9243 0.322325 53. A(C 4,C 3,H 22) 109.3047 0.329541 54. A(H 22,C 3,H 23) 108.1228 0.290055 55. A(C 1,C 3,C 4) 111.9250 0.368148 56. A(C 1,C 3,H 22) 108.6034 0.322102 57. A(C 4,C 3,H 23) 109.8755 0.329771 58. A(C 5,C 4,C 9) 118.2845 0.435760 59. A(C 3,C 4,C 5) 120.3754 0.404981 60. A(C 3,C 4,C 9) 121.3241 0.405117 61. A(C 4,C 5,C 6) 120.9539 0.437661 62. A(C 6,C 5,H 24) 119.5356 0.357134 63. A(C 4,C 5,H 24) 119.5104 0.355558 64. A(C 5,C 6,C 7) 120.5164 0.438120 65. A(C 7,C 6,H 25) 119.7272 0.355922 66. A(C 5,C 6,H 25) 119.7559 0.357146 67. A(C 8,C 7,C 10) 120.5944 0.401516 68. A(C 6,C 7,C 10) 120.6057 0.401777 69. A(C 6,C 7,C 8) 118.7983 0.436234 70. A(C 9,C 8,H 26) 119.8603 0.357242 71. A(C 7,C 8,C 9) 120.4791 0.437747 72. A(C 7,C 8,H 26) 119.6568 0.355855 73. A(C 4,C 9,C 8) 120.9665 0.437729 74. A(C 4,C 9,H 27) 119.5660 0.355686 75. A(C 8,C 9,H 27) 119.4675 0.357085 76. A(C 7,C 10,C 11) 111.4483 0.367269 77. A(C 12,C 10,H 28) 107.9936 0.327012 78. A(C 11,C 10,H 28) 110.5299 0.324016 79. A(C 7,C 10,H 28) 108.9277 0.326748 80. A(C 11,C 10,C 12) 110.9512 0.367577 81. A(C 7,C 10,C 12) 106.8507 0.370816 82. A(H 30,C 11,H 31) 108.9903 0.291769 83. A(H 29,C 11,H 31) 109.0058 0.291976 84. A(C 10,C 11,H 31) 109.9576 0.325212 85. A(H 29,C 11,H 30) 108.3985 0.291901 86. A(C 10,C 11,H 30) 110.3441 0.325125 87. A(C 10,C 11,H 29) 110.1071 0.325367 88. A(O 13,C 12,O 14) 122.4511 0.484218 89. A(C 10,C 12,O 14) 111.4689 0.404151 90. A(C 10,C 12,O 13) 126.0496 0.442806 91. A(C 12,O 14,H 32) 110.4210 0.372875 92. D(H 18,C 1,C 0,H 16) -58.8603 0.011428 93. D(H 18,C 1,C 0,H 17) 61.2475 0.011428 94. D(C 2,C 1,C 0,H 16) -177.7468 0.011428 95. D(C 3,C 1,C 0,H 15) -60.5039 0.011428 96. D(C 2,C 1,C 0,H 17) -57.6391 0.011428 97. D(C 2,C 1,C 0,H 15) 62.1567 0.011428 98. D(C 3,C 1,C 0,H 16) 59.5926 0.011428 99. D(C 3,C 1,C 0,H 17) 179.7003 0.011428 100. D(H 18,C 1,C 0,H 15) -178.9567 0.011428 101. D(H 19,C 2,C 1,C 3) 61.6669 0.011474 102. D(H 19,C 2,C 1,H 18) -179.6137 0.011474 103. D(H 21,C 2,C 1,C 0) 179.2921 0.011474 104. D(H 20,C 2,C 1,C 3) -178.5569 0.011474 105. D(H 20,C 2,C 1,H 18) -59.8375 0.011474 106. D(H 21,C 2,C 1,H 18) 60.2508 0.011474 107. D(H 21,C 2,C 1,C 3) -58.4685 0.011474 108. D(H 19,C 2,C 1,C 0) -60.5725 0.011474 109. D(H 20,C 2,C 1,C 0) 59.2037 0.011474 110. D(H 23,C 3,C 1,C 2) -58.7145 0.010513 111. D(H 23,C 3,C 1,C 0) 63.7364 0.010513 112. D(H 22,C 3,C 1,H 18) 64.9172 0.010513 113. D(H 22,C 3,C 1,C 2) -176.2540 0.010513 114. D(H 22,C 3,C 1,C 0) -53.8032 0.010513 115. D(C 4,C 3,C 1,H 18) -55.8464 0.010513 116. D(C 4,C 3,C 1,C 2) 62.9824 0.010513 117. D(H 23,C 3,C 1,H 18) -177.5433 0.010513 118. D(C 4,C 3,C 1,C 0) -174.5668 0.010513 119. D(C 9,C 4,C 3,C 1) -104.2662 0.012807 120. D(C 5,C 4,C 3,H 23) -164.5999 0.012807 121. D(C 5,C 4,C 3,H 22) -46.1042 0.012807 122. D(C 5,C 4,C 3,C 1) 74.2515 0.012807 123. D(C 9,C 4,C 3,H 23) 16.8823 0.012807 124. D(C 9,C 4,C 3,H 22) 135.3780 0.012807 125. D(H 24,C 5,C 4,C 9) -179.7472 0.027163 126. D(H 24,C 5,C 4,C 3) 1.6906 0.027163 127. D(C 6,C 5,C 4,C 9) 0.1285 0.027163 128. D(C 6,C 5,C 4,C 3) -178.4337 0.027163 129. D(H 25,C 6,C 5,H 24) -0.2522 0.028713 130. D(H 25,C 6,C 5,C 4) 179.8721 0.028713 131. D(C 7,C 6,C 5,C 4) -0.3992 0.028713 132. D(C 7,C 6,C 5,H 24) 179.4765 0.028713 133. D(C 10,C 7,C 6,H 25) 0.6086 0.027501 134. D(C 10,C 7,C 6,C 5) -179.1202 0.027501 135. D(C 8,C 7,C 6,H 25) -179.8560 0.027501 136. D(C 8,C 7,C 6,C 5) 0.4152 0.027501 137. D(H 26,C 8,C 7,C 10) -1.3469 0.027285 138. D(H 26,C 8,C 7,C 6) 179.1177 0.027285 139. D(C 9,C 8,C 7,C 10) 179.3644 0.027285 140. D(C 9,C 8,C 7,C 6) -0.1711 0.027285 141. D(H 27,C 9,C 8,H 26) 0.5924 0.028650 142. D(H 27,C 9,C 8,C 7) 179.8797 0.028650 143. D(C 4,C 9,C 8,H 26) -179.3822 0.028650 144. D(C 4,C 9,C 8,C 7) -0.0949 0.028650 145. D(H 27,C 9,C 4,C 5) -179.8575 0.027273 146. D(H 27,C 9,C 4,C 3) -1.3096 0.027273 147. D(C 8,C 9,C 4,C 5) 0.1172 0.027273 148. D(C 8,C 9,C 4,C 3) 178.6650 0.027273 149. D(H 28,C 10,C 7,C 6) -7.0037 0.011617 150. D(C 12,C 10,C 7,C 8) 57.0406 0.011617 151. D(C 12,C 10,C 7,C 6) -123.4324 0.011617 152. D(C 11,C 10,C 7,C 8) -64.3190 0.011617 153. D(H 28,C 10,C 7,C 8) 173.4693 0.011617 154. D(C 11,C 10,C 7,C 6) 115.2080 0.011617 155. D(H 31,C 11,C 10,H 28) 66.8193 0.011266 156. D(H 31,C 11,C 10,C 7) -54.4638 0.011266 157. D(H 30,C 11,C 10,H 28) -53.4375 0.011266 158. D(H 30,C 11,C 10,C 12) 66.3376 0.011266 159. D(H 30,C 11,C 10,C 7) -174.7206 0.011266 160. D(H 29,C 11,C 10,H 28) -173.0552 0.011266 161. D(H 31,C 11,C 10,C 12) -173.4056 0.011266 162. D(H 29,C 11,C 10,C 12) -53.2801 0.011266 163. D(H 29,C 11,C 10,C 7) 65.6617 0.011266 164. D(O 14,C 12,C 10,H 28) -27.8131 0.011726 165. D(O 14,C 12,C 10,C 11) -149.0914 0.011726 166. D(O 14,C 12,C 10,C 7) 89.2346 0.011726 167. D(O 13,C 12,C 10,H 28) 154.1603 0.011726 168. D(O 13,C 12,C 10,C 11) 32.8820 0.011726 169. D(O 13,C 12,C 10,C 7) -88.7920 0.011726 170. D(H 32,O 14,C 12,O 13) 1.0253 0.033575 171. D(H 32,O 14,C 12,C 10) -177.0840 0.033575 ----------------------------------------------------------------- Number of atoms .... 33 Number of degrees of freedom .... 171 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.253273 1.819665 0.124437 C -0.741229 1.685184 -0.035110 C -0.314008 2.105309 -1.438328 C -0.305694 0.239161 0.258505 C 1.187395 0.089292 0.241707 C 1.954204 0.575770 1.293278 C 3.332572 0.472866 1.275189 C 3.980375 -0.128498 0.205246 C 3.219363 -0.616269 -0.849174 C 1.841266 -0.506587 -0.828998 C 5.489120 -0.260072 0.192496 C 5.922725 -1.725142 0.232975 C 5.977552 0.414048 -1.071127 O 6.108986 -0.107532 -2.144925 O 6.219572 1.716708 -0.869988 H -2.767861 1.159995 -0.571218 H -2.561050 1.559594 1.134969 H -2.567682 2.841255 -0.076621 H -0.251203 2.345444 0.689018 H -0.789343 1.472390 -2.185071 H -0.602354 3.136456 -1.630252 H 0.764467 2.022615 -1.551720 H -0.686469 -0.046724 1.242244 H -0.753624 -0.423377 -0.484702 H 1.465651 1.039475 2.138352 H 3.910165 0.859709 2.102519 H 3.709979 -1.073944 -1.695365 H 1.265275 -0.889995 -1.659033 H 5.899810 0.285003 1.046399 H 5.615229 -2.230882 -0.677833 H 7.004545 -1.797055 0.317009 H 5.467833 -2.223294 1.085339 H 6.487507 2.143230 -1.699216 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.258069 3.438668 0.235151 1 C 6.0000 0 12.011 -1.400719 3.184537 -0.066348 2 C 6.0000 0 12.011 -0.593388 3.978458 -2.718045 3 C 6.0000 0 12.011 -0.577679 0.451949 0.488504 4 C 6.0000 0 12.011 2.243850 0.168737 0.456759 5 C 6.0000 0 12.011 3.692911 1.088047 2.443941 6 C 6.0000 0 12.011 6.297649 0.893587 2.409758 7 C 6.0000 0 12.011 7.521819 -0.242826 0.387858 8 C 6.0000 0 12.011 6.083714 -1.164579 -1.604706 9 C 6.0000 0 12.011 3.479489 -0.957310 -1.566578 10 C 6.0000 0 12.011 10.372933 -0.491464 0.363765 11 C 6.0000 0 12.011 11.192328 -3.260046 0.440258 12 C 6.0000 0 12.011 11.295936 0.782437 -2.024137 13 O 8.0000 0 15.999 11.544311 -0.203206 -4.053320 14 O 8.0000 0 15.999 11.753289 3.244109 -1.644039 15 H 1.0000 0 1.008 -5.230500 2.192074 -1.079446 16 H 1.0000 0 1.008 -4.839684 2.947206 2.144782 17 H 1.0000 0 1.008 -4.852217 5.369194 -0.144793 18 H 1.0000 0 1.008 -0.474706 4.432246 1.302056 19 H 1.0000 0 1.008 -1.491642 2.782415 -4.129186 20 H 1.0000 0 1.008 -1.138284 5.927042 -3.080730 21 H 1.0000 0 1.008 1.444634 3.822189 -2.932326 22 H 1.0000 0 1.008 -1.297238 -0.088295 2.347502 23 H 1.0000 0 1.008 -1.424143 -0.800067 -0.915954 24 H 1.0000 0 1.008 2.769680 1.964323 4.040900 25 H 1.0000 0 1.008 7.389141 1.624615 3.973185 26 H 1.0000 0 1.008 7.010844 -2.029459 -3.203775 27 H 1.0000 0 1.008 2.391024 -1.681848 -3.135118 28 H 1.0000 0 1.008 11.149026 0.538577 1.977407 29 H 1.0000 0 1.008 10.611244 -4.215755 -1.280919 30 H 1.0000 0 1.008 13.236672 -3.395941 0.599059 31 H 1.0000 0 1.008 10.332707 -4.201416 2.050993 32 H 1.0000 0 1.008 12.259611 4.050117 -3.211053 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.526374285315 0.00000000 0.00000000 C 2 1 0 1.525792447385 110.44088447 0.00000000 C 2 1 3 1.538467674996 110.07806576 237.33942019 C 4 2 1 1.500685710777 111.92503126 185.43322022 C 5 4 2 1.389410124989 120.37539256 74.25154540 C 6 5 4 1.382322126159 120.95389493 181.56632829 C 7 6 5 1.387827899747 120.51640711 359.60081887 C 8 7 6 1.388833966425 118.79825999 0.41515513 C 9 8 7 1.382601702657 120.47912205 359.82893836 C 8 7 6 1.514524478012 120.60570921 180.87978925 C 11 8 7 1.528425300304 111.44832594 115.20798875 C 11 8 7 1.513190655831 106.85070539 236.56759144 O 13 11 8 1.200983536168 126.04963407 271.20796316 O 13 11 8 1.340132857067 111.46891531 89.23457570 H 1 2 3 1.088072088350 110.38040787 62.15672455 H 1 2 3 1.087906243831 110.87206403 182.25319296 H 1 2 3 1.087623252887 110.47496705 302.36092229 H 2 1 3 1.095640900054 108.71576895 118.88653936 H 3 2 1 1.088189600862 110.40417989 299.42752691 H 3 2 1 1.087768922256 110.42970633 59.20373783 H 3 2 1 1.087567919251 110.64695724 179.29209723 H 4 2 1 1.092914872900 108.60337553 306.19683367 H 4 2 1 1.091766951245 108.92428652 63.73637637 H 6 5 4 1.080673964476 119.51040219 1.69060114 H 7 6 5 1.080618298647 119.75585966 179.87207222 H 9 8 7 1.079911932822 119.65681411 179.11768328 H 10 9 8 1.080614023989 119.46745299 179.87974630 H 11 8 7 1.093125183115 108.92769139 352.99626050 H 12 11 8 1.086230561910 110.10705040 65.66171260 H 12 11 8 1.087459280673 110.34410237 185.27942460 H 12 11 8 1.087016858513 109.95763879 305.53618616 H 15 13 11 0.970220607096 110.42095950 182.91597902 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.884429377106 0.00000000 0.00000000 C 2 1 0 2.883329862763 110.44088447 0.00000000 C 2 1 3 2.907282571632 110.07806576 237.33942019 C 4 2 1 2.835885006457 111.92503126 185.43322022 C 5 4 2 2.625604623927 120.37539256 74.25154540 C 6 5 4 2.612210247301 120.95389493 181.56632829 C 7 6 5 2.622614651536 120.51640711 359.60081887 C 8 7 6 2.624515842031 118.79825999 0.41515513 C 9 8 7 2.612738570315 120.47912205 359.82893836 C 8 7 6 2.862036486563 120.60570921 180.87978925 C 11 8 7 2.888305233730 111.44832594 115.20798875 C 11 8 7 2.859515927929 106.85070539 236.56759144 O 13 11 8 2.269529974706 126.04963407 271.20796316 O 13 11 8 2.532484082926 111.46891531 89.23457570 H 1 2 3 2.056158260946 110.38040787 62.15672455 H 1 2 3 2.055844860223 110.87206403 182.25319296 H 1 2 3 2.055310084841 110.47496705 302.36092229 H 2 1 3 2.070461242225 108.71576895 118.88653936 H 3 2 1 2.056380327411 110.40417989 299.42752691 H 3 2 1 2.055585360054 110.42970633 59.20373783 H 3 2 1 2.055205519423 110.64695724 179.29209723 H 4 2 1 2.065309797471 108.60337553 306.19683367 H 4 2 1 2.063140539920 108.92428652 63.73637637 H 6 5 4 2.042177832919 119.51040219 1.69060114 H 7 6 5 2.042072639747 119.75585966 179.87207222 H 9 8 7 2.040737801786 119.65681411 179.11768328 H 10 9 8 2.042064561813 119.46745299 179.87974630 H 11 8 7 2.065707226179 108.92769139 352.99626050 H 12 11 8 2.052678280305 110.10705040 65.66171260 H 12 11 8 2.055000222264 110.34410237 185.27942460 H 12 11 8 2.054164165546 109.95763879 305.53618616 H 15 13 11 1.833451236897 110.42095950 182.91597902 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13O basis set group => 2 Atom 14O basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 13.0107010000 0.0334854848 2 1.9622572000 0.2347218709 3 0.4445379600 0.8137702853 S 1 1 0.1219496200 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 5 1 1238.4016938000 0.0055173650 2 186.2900499200 0.0410888285 3 42.2511763460 0.1822538213 4 11.6765579320 0.4682845944 5 3.5930506482 0.4457581734 S 1 1 0.4024514736 1.0000000000 S 1 1 0.1309018267 1.0000000000 P 3 1 9.4680970621 0.0568883320 2 2.0103545142 0.3129405934 3 0.5477100471 0.7606501651 P 1 1 0.1526861379 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 5 1 2266.1767785000 -0.0053893504 2 340.8701019100 -0.0402347214 3 77.3631351670 -0.1800818421 4 21.4796449400 -0.4682885766 5 6.6589433124 -0.4469261716 S 1 1 0.8097597567 1.0000000000 S 1 1 0.2553077223 1.0000000000 P 3 1 17.7215043170 0.0626302488 2 3.8635505440 0.3333113849 3 1.0480920883 0.7414863830 P 1 1 0.2764154441 1.0000000000 D 1 1 1.2000000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13O basis set group => 2 Atom 14O basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary/J basis set for element : C NewAuxJGTO C S 7 1 1861.0916331000 0.0134602335 2 642.9939764000 0.0299160374 3 235.1105725000 0.1008649584 4 90.7028894000 0.2370970548 5 36.7794552000 0.3924037254 6 15.6046273000 0.3195862154 7 6.8907294000 0.0530104441 S 1 1 3.1478850000 -1.0000000000 S 1 1 1.4777287000 1.0000000000 S 1 1 0.7076466000 1.0000000000 S 1 1 0.3430122000 1.0000000000 S 1 1 0.1669453000 1.0000000000 P 2 1 13.5472892000 -0.6769313712 2 5.4669419000 -0.3779500978 P 1 1 2.1751721000 1.0000000000 P 1 1 0.8582194000 1.0000000000 P 1 1 0.3376720000 1.0000000000 D 2 1 5.9287253000 -0.3533329857 2 1.9809209000 -0.7456525731 D 1 1 0.8055417000 -1.0000000000 D 1 1 0.3531244000 -1.0000000000 F 2 1 1.6755626000 0.6311076882 2 0.5997536000 0.4968166032 G 1 1 1.0024600000 -1.0000000000 end; # Auxiliary/J basis set for element : O NewAuxJGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------ Reading SHARK input file E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 933 # of shells in Aux-J ... 315 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8278 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19858 la=0 lb=0: 2719 shell pairs la=1 lb=0: 3102 shell pairs la=1 lb=1: 916 shell pairs la=2 lb=0: 922 shell pairs la=2 lb=1: 533 shell pairs la=2 lb=2: 86 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 979.975907807235 Eh SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.6 MB ************************************************************ * 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 .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 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 .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 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 NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 933 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 112 Basis Dimension Dim .... 300 Nuclear Repulsion ENuc .... 979.9759078072 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme 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 ... 2.412e-04 Time for diagonalization ... 0.033 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.045 sec Total time needed ... 0.079 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 933 # of shells in Aux-J ... 315 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Time for model grid setup = 0.191 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... -> Generating integrals - -> L=0 0 : 0.021 sec done= 654388 skipped= 20646 prim-skipped= 0 -> L=1 0 : 0.027 sec done= 746252 skipped= 21040 prim-skipped= 0 -> L=1 1 : 0.010 sec done= 222320 skipped= 5007 prim-skipped= 0 -> L=2 0 : 0.011 sec done= 222347 skipped= 6830 prim-skipped= 0 -> L=2 1 : 0.007 sec done= 126442 skipped= 3012 prim-skipped= 0 -> L=2 2 : 0.002 sec done= 20019 skipped= 379 prim-skipped= 0 done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 111.988706709 EX = -88.657872092 EC = -3.740748031 EX+EC = -92.398620123 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 146942 Total number of batches ... 2310 Average number of points per batch ... 63 Average number of grid points per atom ... 4453 Time for grid setup = 0.870 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 18730 Total number of batches ... 309 Average number of points per batch ... 60 Average number of grid points per atom ... 568 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 39732 Total number of batches ... 638 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 86691 Total number of batches ... 1375 Average number of points per batch ... 63 Average number of grid points per atom ... 2627 UseSFitting ... on Time for X-Grid setup = 1.005 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.015 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.018 sec done= 746851 ( 87.3%) skipped= 108724 -> L=1 0: 0.030 sec done= 849765 ( 87.4%) skipped= 122073 -> L=1 1: 0.014 sec done= 250218 ( 87.7%) skipped= 35172 -> L=2 0: 0.010 sec done= 245149 ( 84.4%) skipped= 45225 -> L=2 1: 0.009 sec done= 138474 ( 85.2%) skipped= 24066 -> L=2 2: 0.003 sec done= 22150 ( 86.8%) skipped= 3365 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3615961 nskipped1= 160044 nskipped2= 197419 J|ps> ... done ( 0.0 sec) ndone= 3512115 nskipped1= 106816 nskipped2= 183479 J|pp> ... done ( 0.0 sec) ndone= 919995 nskipped1= 15722 nskipped2= 29865 J|ds> ... done ( 0.0 sec) ndone= 701334 nskipped1= 23625 nskipped2= 36322 J|dp> ... done ( 0.0 sec) ndone= 352135 nskipped1= 8704 nskipped2= 10796 J|dd> ... done ( 0.0 sec) ndone= 38560 nskipped1= 1128 nskipped2= 851 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.212 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.076 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -655.354351931231 Eh Energy Change : -655.354351931231 Eh MAX-DP : 0.096462820542 RMS-DP : 0.002118669986 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00002238 (UP= 56.00001119 DN= 56.00001119) Exchange : -72.85751768 Correlation : -4.46278787 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 710209 ( 83.0%) skipped= 145366 -> L=1 0: 0.029 sec done= 808681 ( 83.2%) skipped= 163157 -> L=1 1: 0.013 sec done= 241019 ( 84.5%) skipped= 44371 -> L=2 0: 0.010 sec done= 230014 ( 79.2%) skipped= 60360 -> L=2 1: 0.008 sec done= 131297 ( 80.8%) skipped= 31243 -> L=2 2: 0.002 sec done= 20631 ( 80.9%) skipped= 4884 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3489130 nskipped1= 266483 nskipped2= 111627 J|ps> ... done ( 0.0 sec) ndone= 3418983 nskipped1= 186100 nskipped2= 122836 J|pp> ... done ( 0.0 sec) ndone= 901409 nskipped1= 29757 nskipped2= 21392 J|ds> ... done ( 0.0 sec) ndone= 676937 nskipped1= 43503 nskipped2= 22752 J|dp> ... done ( 0.0 sec) ndone= 341109 nskipped1= 16688 nskipped2= 6512 J|dd> ... done ( 0.0 sec) ndone= 37077 nskipped1= 2258 nskipped2= 139 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.188 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.064 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -655.568908555871 Eh Energy Change : -0.214556624640 Eh MAX-DP : 0.059751035080 RMS-DP : 0.001434478114 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00002692 (UP= 56.00001346 DN= 56.00001346) Exchange : -72.28679435 Correlation : -4.44063035 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.014 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 705790 ( 82.5%) skipped= 149785 -> L=1 0: 0.030 sec done= 803732 ( 82.7%) skipped= 168106 -> L=1 1: 0.013 sec done= 239840 ( 84.0%) skipped= 45550 -> L=2 0: 0.009 sec done= 227642 ( 78.4%) skipped= 62732 -> L=2 1: 0.009 sec done= 130064 ( 80.0%) skipped= 32476 -> L=2 2: 0.002 sec done= 20346 ( 79.7%) skipped= 5169 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3463922 nskipped1= 282749 nskipped2= 103500 J|ps> ... done ( 0.0 sec) ndone= 3400069 nskipped1= 197952 nskipped2= 116416 J|pp> ... done ( 0.0 sec) ndone= 897858 nskipped1= 31797 nskipped2= 20604 J|ds> ... done ( 0.0 sec) ndone= 671596 nskipped1= 46794 nskipped2= 20902 J|dp> ... done ( 0.0 sec) ndone= 338793 nskipped1= 17948 nskipped2= 6175 J|dd> ... done ( 0.0 sec) ndone= 36791 nskipped1= 2418 nskipped2= 75 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.222 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.075 sec (inner= 0.1) --------------------------------------------------------- ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -655.654527365797 Eh Energy Change : -0.085618809926 Eh MAX-DP : 0.071092092316 RMS-DP : 0.002362264208 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003086 (UP= 56.00001543 DN= 56.00001543) Exchange : -71.91388193 Correlation : -4.42519504 DIIS-Error : 0.035735140755 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.015 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 716697 ( 83.8%) skipped= 138878 -> L=1 0: 0.042 sec done= 814021 ( 83.8%) skipped= 157817 -> L=1 1: 0.019 sec done= 242223 ( 84.9%) skipped= 43167 -> L=2 0: 0.014 sec done= 231718 ( 79.8%) skipped= 58656 -> L=2 1: 0.011 sec done= 131382 ( 80.8%) skipped= 31158 -> L=2 2: 0.002 sec done= 20617 ( 80.8%) skipped= 4898 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3468418 nskipped1= 269309 nskipped2= 101285 J|ps> ... done ( 0.0 sec) ndone= 3402456 nskipped1= 187675 nskipped2= 114641 J|pp> ... done ( 0.0 sec) ndone= 898306 nskipped1= 30045 nskipped2= 20340 J|ds> ... done ( 0.0 sec) ndone= 672467 nskipped1= 44074 nskipped2= 20973 J|dp> ... done ( 0.0 sec) ndone= 339210 nskipped1= 16842 nskipped2= 6174 J|dd> ... done ( 0.0 sec) ndone= 36847 nskipped1= 2291 nskipped2= 79 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.272 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.099 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -655.782782149902 Eh Energy Change : -0.128254784105 Eh MAX-DP : 0.049896034251 RMS-DP : 0.000952374063 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003882 (UP= 56.00001941 DN= 56.00001941) Exchange : -71.36724112 Correlation : -4.40135564 DIIS-Error : 0.050546684738 DIIS coefficients: 0.58285 0.41715 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 699533 ( 81.8%) skipped= 156042 -> L=1 0: 0.029 sec done= 797158 ( 82.0%) skipped= 174680 -> L=1 1: 0.013 sec done= 238421 ( 83.5%) skipped= 46969 -> L=2 0: 0.010 sec done= 224203 ( 77.2%) skipped= 66171 -> L=2 1: 0.008 sec done= 129133 ( 79.4%) skipped= 33407 -> L=2 2: 0.002 sec done= 20304 ( 79.6%) skipped= 5211 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3446357 nskipped1= 301593 nskipped2= 104067 J|ps> ... done ( 0.0 sec) ndone= 3386275 nskipped1= 213436 nskipped2= 116270 J|pp> ... done ( 0.0 sec) ndone= 895881 nskipped1= 34132 nskipped2= 20684 J|ds> ... done ( 0.0 sec) ndone= 669094 nskipped1= 50018 nskipped2= 20737 J|dp> ... done ( 0.0 sec) ndone= 337660 nskipped1= 19236 nskipped2= 6258 J|dd> ... done ( 0.0 sec) ndone= 36681 nskipped1= 2556 nskipped2= 87 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.211 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.063 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -655.814400542209 Eh Energy Change : -0.031618392307 Eh MAX-DP : 0.013927019638 RMS-DP : 0.000299454940 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003702 (UP= 56.00001851 DN= 56.00001851) Exchange : -71.59838776 Correlation : -4.41196884 DIIS-Error : 0.012697695149 DIIS coefficients: 0.24623 0.03513 0.71864 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 677462 ( 79.2%) skipped= 178113 -> L=1 0: 0.029 sec done= 774624 ( 79.7%) skipped= 197214 -> L=1 1: 0.014 sec done= 231796 ( 81.2%) skipped= 53594 -> L=2 0: 0.009 sec done= 219149 ( 75.5%) skipped= 71225 -> L=2 1: 0.008 sec done= 123366 ( 75.9%) skipped= 39174 -> L=2 2: 0.002 sec done= 19396 ( 76.0%) skipped= 6119 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3349204 nskipped1= 369447 nskipped2= 84442 J|ps> ... done ( 0.0 sec) ndone= 3304592 nskipped1= 273153 nskipped2= 96630 J|pp> ... done ( 0.0 sec) ndone= 882164 nskipped1= 43680 nskipped2= 18729 J|ds> ... done ( 0.0 sec) ndone= 651142 nskipped1= 62907 nskipped2= 17362 J|dp> ... done ( 0.0 sec) ndone= 330159 nskipped1= 23832 nskipped2= 5774 J|dd> ... done ( 0.0 sec) ndone= 35916 nskipped1= 3085 nskipped2= 41 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.193 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.063 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -655.816219445645 Eh Energy Change : -0.001818903436 Eh MAX-DP : 0.006519993070 RMS-DP : 0.000108785829 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003627 (UP= 56.00001814 DN= 56.00001814) Exchange : -71.63793458 Correlation : -4.41425886 DIIS-Error : 0.010586284154 DIIS coefficients: 0.07247 -0.03116 0.25857 0.70013 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.023 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 658205 ( 76.9%) skipped= 197370 -> L=1 0: 0.039 sec done= 753800 ( 77.6%) skipped= 218038 -> L=1 1: 0.019 sec done= 224799 ( 78.8%) skipped= 60591 -> L=2 0: 0.012 sec done= 212477 ( 73.2%) skipped= 77897 -> L=2 1: 0.011 sec done= 120238 ( 74.0%) skipped= 42302 -> L=2 2: 0.002 sec done= 18713 ( 73.3%) skipped= 6802 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3222173 nskipped1= 456732 nskipped2= 63122 J|ps> ... done ( 0.0 sec) ndone= 3182657 nskipped1= 357863 nskipped2= 73014 J|pp> ... done ( 0.0 sec) ndone= 859121 nskipped1= 58898 nskipped2= 15379 J|ds> ... done ( 0.0 sec) ndone= 624604 nskipped1= 80715 nskipped2= 13284 J|dp> ... done ( 0.0 sec) ndone= 320987 nskipped1= 29541 nskipped2= 5413 J|dd> ... done ( 0.0 sec) ndone= 34548 nskipped1= 3883 nskipped2= 13 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.255 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.093 sec (inner= 0.1) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -655.816444526445 Eh Energy Change : -0.000225080800 Eh MAX-DP : 0.001454486620 RMS-DP : 0.000038132550 Orbital gradient : 0.000315054596 Orbital Rotation : 0.000315054596 Actual Damping : 0.0000 Int. Num. El. : 112.00003610 (UP= 56.00001805 DN= 56.00001805) Exchange : -71.65411831 Correlation : -4.41481702 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 750327 ( 87.7%) skipped= 105248 -> L=1 0: 0.031 sec done= 851584 ( 87.6%) skipped= 120254 -> L=1 1: 0.014 sec done= 249823 ( 87.5%) skipped= 35567 -> L=2 0: 0.011 sec done= 245748 ( 84.6%) skipped= 44626 -> L=2 1: 0.008 sec done= 138469 ( 85.2%) skipped= 24071 -> L=2 2: 0.002 sec done= 22150 ( 86.8%) skipped= 3365 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3612260 nskipped1= 164144 nskipped2= 196714 J|ps> ... done ( 0.0 sec) ndone= 3509092 nskipped1= 110055 nskipped2= 183008 J|pp> ... done ( 0.0 sec) ndone= 919391 nskipped1= 16266 nskipped2= 29867 J|ds> ... done ( 0.0 sec) ndone= 700545 nskipped1= 24506 nskipped2= 36160 J|dp> ... done ( 0.0 sec) ndone= 351809 nskipped1= 8973 nskipped2= 10804 J|dd> ... done ( 0.0 sec) ndone= 38495 nskipped1= 1182 nskipped2= 851 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.202 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.077 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -655.816511038527 Eh Energy Change : -0.000066512082 Eh MAX-DP : 0.001367561747 RMS-DP : 0.000027579219 Orbital gradient : 0.000182537075 Orbital Rotation : 0.000549681296 Actual Damping : 0.0000 Int. Num. El. : 112.00003604 (UP= 56.00001802 DN= 56.00001802) Exchange : -71.65695794 Correlation : -4.41494334 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.012 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.015 sec done= 632480 ( 73.9%) skipped= 223095 -> L=1 0: 0.028 sec done= 729309 ( 75.0%) skipped= 242529 -> L=1 1: 0.014 sec done= 216692 ( 75.9%) skipped= 68698 -> L=2 0: 0.009 sec done= 198246 ( 68.3%) skipped= 92128 -> L=2 1: 0.008 sec done= 115287 ( 70.9%) skipped= 47253 -> L=2 2: 0.002 sec done= 17592 ( 68.9%) skipped= 7923 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3099662 nskipped1= 539938 nskipped2= 51520 J|ps> ... done ( 0.0 sec) ndone= 3080871 nskipped1= 427657 nskipped2= 62836 J|pp> ... done ( 0.0 sec) ndone= 838420 nskipped1= 73220 nskipped2= 13169 J|ds> ... done ( 0.0 sec) ndone= 597485 nskipped1= 99187 nskipped2= 10553 J|dp> ... done ( 0.0 sec) ndone= 313421 nskipped1= 34547 nskipped2= 4841 J|dd> ... done ( 0.0 sec) ndone= 33131 nskipped1= 4760 nskipped2= 6 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.180 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.058 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -655.816508836835 Eh Energy Change : 0.000002201692 Eh MAX-DP : 0.000950716546 RMS-DP : 0.000011840184 Orbital gradient : 0.000451968899 Orbital Rotation : 0.000492014299 Actual Damping : 0.0000 Int. Num. El. : 112.00003603 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65784462 Correlation : -4.41500711 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.014 sec done= 593393 ( 69.4%) skipped= 262182 -> L=1 0: 0.028 sec done= 695001 ( 71.5%) skipped= 276837 -> L=1 1: 0.013 sec done= 209163 ( 73.3%) skipped= 76227 -> L=2 0: 0.008 sec done= 187581 ( 64.6%) skipped= 102793 -> L=2 1: 0.008 sec done= 111722 ( 68.7%) skipped= 50818 -> L=2 2: 0.002 sec done= 17173 ( 67.3%) skipped= 8342 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 3015038 nskipped1= 606756 nskipped2= 44376 J|ps> ... done ( 0.0 sec) ndone= 3011635 nskipped1= 480594 nskipped2= 58199 J|pp> ... done ( 0.0 sec) ndone= 825189 nskipped1= 83878 nskipped2= 11903 J|ds> ... done ( 0.0 sec) ndone= 576917 nskipped1= 115586 nskipped2= 10191 J|dp> ... done ( 0.0 sec) ndone= 306805 nskipped1= 39963 nskipped2= 4527 J|dd> ... done ( 0.0 sec) ndone= 32369 nskipped1= 5330 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.268 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.061 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -655.816513486652 Eh Energy Change : -0.000004649817 Eh MAX-DP : 0.000319440431 RMS-DP : 0.000006275484 Orbital gradient : 0.000075279618 Orbital Rotation : 0.000144437352 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65776689 Correlation : -4.41499610 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.015 sec done= 595020 ( 69.5%) skipped= 260555 -> L=1 0: 0.029 sec done= 689939 ( 71.0%) skipped= 281899 -> L=1 1: 0.014 sec done= 206085 ( 72.2%) skipped= 79305 -> L=2 0: 0.008 sec done= 186462 ( 64.2%) skipped= 103912 -> L=2 1: 0.008 sec done= 109471 ( 67.4%) skipped= 53069 -> L=2 2: 0.001 sec done= 17203 ( 67.4%) skipped= 8312 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 2992058 nskipped1= 624927 nskipped2= 42312 J|ps> ... done ( 0.0 sec) ndone= 2995127 nskipped1= 493695 nskipped2= 57280 J|pp> ... done ( 0.0 sec) ndone= 821742 nskipped1= 86717 nskipped2= 11485 J|ds> ... done ( 0.0 sec) ndone= 571755 nskipped1= 119227 nskipped2= 9723 J|dp> ... done ( 0.0 sec) ndone= 305081 nskipped1= 41083 nskipped2= 4341 J|dd> ... done ( 0.0 sec) ndone= 32180 nskipped1= 5468 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.188 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.062 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -655.816513269747 Eh Energy Change : 0.000000216905 Eh MAX-DP : 0.000215805224 RMS-DP : 0.000003615229 Orbital gradient : 0.000090747067 Orbital Rotation : 0.000082635239 Actual Damping : 0.0000 Int. Num. El. : 112.00003602 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65739425 Correlation : -4.41496680 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.015 sec done= 573668 ( 67.1%) skipped= 281907 -> L=1 0: 0.028 sec done= 668173 ( 68.8%) skipped= 303665 -> L=1 1: 0.014 sec done= 200178 ( 70.1%) skipped= 85212 -> L=2 0: 0.009 sec done= 179879 ( 61.9%) skipped= 110495 -> L=2 1: 0.008 sec done= 105573 ( 65.0%) skipped= 56967 -> L=2 2: 0.001 sec done= 17038 ( 66.8%) skipped= 8477 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 2915469 nskipped1= 675055 nskipped2= 38247 J|ps> ... done ( 0.0 sec) ndone= 2934173 nskipped1= 534053 nskipped2= 53953 J|pp> ... done ( 0.0 sec) ndone= 809506 nskipped1= 95290 nskipped2= 10095 J|ds> ... done ( 0.0 sec) ndone= 548723 nskipped1= 134052 nskipped2= 8574 J|dp> ... done ( 0.0 sec) ndone= 298197 nskipped1= 45636 nskipped2= 3638 J|dd> ... done ( 0.0 sec) ndone= 31449 nskipped1= 5910 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.175 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.059 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -655.816513641001 Eh Energy Change : -0.000000371254 Eh MAX-DP : 0.000049180228 RMS-DP : 0.000001256199 Orbital gradient : 0.000011042188 Orbital Rotation : 0.000039327220 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65743975 Correlation : -4.41497785 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.014 sec done= 546586 ( 63.9%) skipped= 308989 -> L=1 0: 0.027 sec done= 634891 ( 65.3%) skipped= 336947 -> L=1 1: 0.013 sec done= 192500 ( 67.5%) skipped= 92890 -> L=2 0: 0.008 sec done= 171276 ( 59.0%) skipped= 119098 -> L=2 1: 0.007 sec done= 97907 ( 60.2%) skipped= 64633 -> L=2 2: 0.002 sec done= 16657 ( 65.3%) skipped= 8858 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 2784579 nskipped1= 761589 nskipped2= 32629 J|ps> ... done ( 0.0 sec) ndone= 2834668 nskipped1= 605091 nskipped2= 49717 J|pp> ... done ( 0.0 sec) ndone= 787624 nskipped1= 110660 nskipped2= 8201 J|ds> ... done ( 0.0 sec) ndone= 513384 nskipped1= 156067 nskipped2= 6633 J|dp> ... done ( 0.0 sec) ndone= 288480 nskipped1= 51907 nskipped2= 2740 J|dd> ... done ( 0.0 sec) ndone= 30271 nskipped1= 6640 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.177 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.058 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 12 ! ---------------------------- Total Energy : -655.816513643314 Eh Energy Change : -0.000000002312 Eh MAX-DP : 0.000030339509 RMS-DP : 0.000000761229 Orbital gradient : 0.000018372760 Orbital Rotation : 0.000031592296 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65766838 Correlation : -4.41498743 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.012 sec done= 529869 ( 61.9%) skipped= 325706 -> L=1 0: 0.026 sec done= 619182 ( 63.7%) skipped= 352656 -> L=1 1: 0.014 sec done= 188005 ( 65.9%) skipped= 97385 -> L=2 0: 0.008 sec done= 166085 ( 57.2%) skipped= 124289 -> L=2 1: 0.008 sec done= 95295 ( 58.6%) skipped= 67245 -> L=2 2: 0.002 sec done= 16127 ( 63.2%) skipped= 9388 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 2704574 nskipped1= 810933 nskipped2= 30038 J|ps> ... done ( 0.0 sec) ndone= 2762056 nskipped1= 651413 nskipped2= 47229 J|pp> ... done ( 0.0 sec) ndone= 773214 nskipped1= 120036 nskipped2= 6495 J|ds> ... done ( 0.0 sec) ndone= 494523 nskipped1= 167305 nskipped2= 5685 J|dp> ... done ( 0.0 sec) ndone= 283556 nskipped1= 55253 nskipped2= 2270 J|dd> ... done ( 0.0 sec) ndone= 29628 nskipped1= 6997 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.173 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.057 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 13 ! ---------------------------- Total Energy : -655.816513652334 Eh Energy Change : -0.000000009020 Eh MAX-DP : 0.000012865479 RMS-DP : 0.000000314884 Orbital gradient : 0.000004565884 Orbital Rotation : 0.000014543960 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65755892 Correlation : -4.41498264 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.013 sec done= 499224 ( 58.3%) skipped= 356351 -> L=1 0: 0.025 sec done= 581798 ( 59.9%) skipped= 390040 -> L=1 1: 0.013 sec done= 177530 ( 62.2%) skipped= 107860 -> L=2 0: 0.007 sec done= 153989 ( 53.0%) skipped= 136385 -> L=2 1: 0.007 sec done= 90914 ( 55.9%) skipped= 71626 -> L=2 2: 0.001 sec done= 15130 ( 59.3%) skipped= 10385 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 2554494 nskipped1= 905203 nskipped2= 27581 J|ps> ... done ( 0.0 sec) ndone= 2610151 nskipped1= 746512 nskipped2= 41571 J|pp> ... done ( 0.0 sec) ndone= 747316 nskipped1= 136862 nskipped2= 4308 J|ds> ... done ( 0.0 sec) ndone= 467098 nskipped1= 184951 nskipped2= 4444 J|dp> ... done ( 0.0 sec) ndone= 274573 nskipped1= 61412 nskipped2= 1531 J|dd> ... done ( 0.0 sec) ndone= 28697 nskipped1= 7572 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.178 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.054 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 14 ! ---------------------------- Total Energy : -655.816513646060 Eh Energy Change : 0.000000006274 Eh MAX-DP : 0.000008318663 RMS-DP : 0.000000192967 Orbital gradient : 0.000006304972 Orbital Rotation : 0.000008628948 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65750778 Correlation : -4.41498052 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.013 sec done= 480373 ( 56.1%) skipped= 375202 -> L=1 0: 0.024 sec done= 562361 ( 57.9%) skipped= 409477 -> L=1 1: 0.013 sec done= 172637 ( 60.5%) skipped= 112753 -> L=2 0: 0.007 sec done= 147412 ( 50.8%) skipped= 142962 -> L=2 1: 0.006 sec done= 88676 ( 54.6%) skipped= 73864 -> L=2 2: 0.002 sec done= 14339 ( 56.2%) skipped= 11176 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 2484682 nskipped1= 950593 nskipped2= 26296 J|ps> ... done ( 0.0 sec) ndone= 2543093 nskipped1= 787217 nskipped2= 39355 J|pp> ... done ( 0.0 sec) ndone= 734906 nskipped1= 145166 nskipped2= 3818 J|ds> ... done ( 0.0 sec) ndone= 457235 nskipped1= 191505 nskipped2= 3930 J|dp> ... done ( 0.0 sec) ndone= 270218 nskipped1= 64422 nskipped2= 1337 J|dd> ... done ( 0.0 sec) ndone= 28364 nskipped1= 7789 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.209 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.064 sec (inner= 0.0) --------------------------------------------------------- ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Old exchange energy = -18.058145319 Eh New exchange energy = -18.058165867 Eh Exchange energy change after final integration = -0.000020548 Eh Total energy after final integration = -655.816534199 Eh Final COS-X integration done in = 5.652 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -655.81653420 Eh -17845.67515 eV Components: Nuclear Repulsion : 979.97590781 Eh 26666.50015 eV Electronic Energy : -1635.79244201 Eh -44512.17530 eV One Electron Energy: -2833.99936378 Eh -77117.04324 eV Two Electron Energy: 1198.20692178 Eh 32604.86794 eV Max COSX asymmetry : 0.00000326 Eh 0.00009 eV Virial components: Potential Energy : -1305.46086582 Eh -35523.39613 eV Kinetic Energy : 649.64433162 Eh 17677.72098 eV Virial Ratio : 2.00950089 DFT components: N(Alpha) : 56.000018007298 electrons N(Beta) : 56.000018007298 electrons N(Total) : 112.000036014595 electrons E(X) : -71.657540597427 Eh E(C) : -4.414981884614 Eh E(XC) : -76.072522482040 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8412e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8596e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1532e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.8068e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.176803 -521.8273 1 2.0000 -19.118683 -520.2458 2 2.0000 -10.310145 -280.5533 3 2.0000 -10.201303 -277.5916 4 2.0000 -10.190217 -277.2899 5 2.0000 -10.184392 -277.1314 6 2.0000 -10.183212 -277.0993 7 2.0000 -10.182582 -277.0821 8 2.0000 -10.179954 -277.0106 9 2.0000 -10.179424 -276.9962 10 2.0000 -10.178944 -276.9831 11 2.0000 -10.178397 -276.9683 12 2.0000 -10.177415 -276.9415 13 2.0000 -10.169494 -276.7260 14 2.0000 -10.165723 -276.6234 15 2.0000 -1.095607 -29.8130 16 2.0000 -1.002854 -27.2890 17 2.0000 -0.860570 -23.4173 18 2.0000 -0.815420 -22.1887 19 2.0000 -0.789479 -21.4828 20 2.0000 -0.738735 -20.1020 21 2.0000 -0.734639 -19.9905 22 2.0000 -0.676130 -18.3984 23 2.0000 -0.674337 -18.3496 24 2.0000 -0.662630 -18.0311 25 2.0000 -0.608248 -16.5513 26 2.0000 -0.596545 -16.2328 27 2.0000 -0.566946 -15.4274 28 2.0000 -0.552831 -15.0433 29 2.0000 -0.510205 -13.8834 30 2.0000 -0.498907 -13.5759 31 2.0000 -0.473353 -12.8806 32 2.0000 -0.471631 -12.8337 33 2.0000 -0.454425 -12.3655 34 2.0000 -0.447274 -12.1710 35 2.0000 -0.440427 -11.9846 36 2.0000 -0.437573 -11.9070 37 2.0000 -0.427329 -11.6282 38 2.0000 -0.419180 -11.4065 39 2.0000 -0.406945 -11.0735 40 2.0000 -0.403335 -10.9753 41 2.0000 -0.386435 -10.5154 42 2.0000 -0.382784 -10.4161 43 2.0000 -0.376684 -10.2501 44 2.0000 -0.364167 -9.9095 45 2.0000 -0.360839 -9.8189 46 2.0000 -0.358820 -9.7640 47 2.0000 -0.342553 -9.3213 48 2.0000 -0.337671 -9.1885 49 2.0000 -0.327440 -8.9101 50 2.0000 -0.325145 -8.8476 51 2.0000 -0.320257 -8.7146 52 2.0000 -0.318894 -8.6775 53 2.0000 -0.275493 -7.4965 54 2.0000 -0.253962 -6.9107 55 2.0000 -0.237145 -6.4530 56 0.0000 -0.010362 -0.2820 57 0.0000 -0.006707 -0.1825 58 0.0000 0.025984 0.7071 59 0.0000 0.056860 1.5472 60 0.0000 0.059185 1.6105 61 0.0000 0.073080 1.9886 62 0.0000 0.080855 2.2002 63 0.0000 0.088368 2.4046 64 0.0000 0.101113 2.7514 65 0.0000 0.106164 2.8889 66 0.0000 0.119973 3.2646 67 0.0000 0.129484 3.5235 68 0.0000 0.132737 3.6119 69 0.0000 0.135899 3.6980 70 0.0000 0.142281 3.8717 71 0.0000 0.153103 4.1661 72 0.0000 0.158009 4.2996 73 0.0000 0.160679 4.3723 74 0.0000 0.172416 4.6917 75 0.0000 0.176436 4.8011 76 0.0000 0.180482 4.9112 77 0.0000 0.194631 5.2962 78 0.0000 0.197621 5.3775 79 0.0000 0.225166 6.1271 80 0.0000 0.227318 6.1856 81 0.0000 0.239223 6.5096 82 0.0000 0.243967 6.6387 83 0.0000 0.256713 6.9855 84 0.0000 0.269520 7.3340 85 0.0000 0.296472 8.0674 86 0.0000 0.313106 8.5200 87 0.0000 0.323219 8.7952 88 0.0000 0.327453 8.9104 89 0.0000 0.339778 9.2458 90 0.0000 0.350162 9.5284 91 0.0000 0.373497 10.1634 92 0.0000 0.394756 10.7419 93 0.0000 0.399863 10.8808 94 0.0000 0.410282 11.1643 95 0.0000 0.428342 11.6558 96 0.0000 0.434111 11.8128 97 0.0000 0.437085 11.8937 98 0.0000 0.449245 12.2246 99 0.0000 0.458190 12.4680 100 0.0000 0.462992 12.5986 101 0.0000 0.472989 12.8707 102 0.0000 0.492487 13.4013 103 0.0000 0.495687 13.4883 104 0.0000 0.504011 13.7148 105 0.0000 0.524464 14.2714 106 0.0000 0.535444 14.5702 107 0.0000 0.548478 14.9248 108 0.0000 0.550858 14.9896 109 0.0000 0.565081 15.3766 110 0.0000 0.572280 15.5725 111 0.0000 0.584978 15.9181 112 0.0000 0.594120 16.1668 113 0.0000 0.607564 16.5327 114 0.0000 0.608353 16.5541 115 0.0000 0.623085 16.9550 116 0.0000 0.639397 17.3989 117 0.0000 0.645474 17.5642 118 0.0000 0.646631 17.5957 119 0.0000 0.649669 17.6784 120 0.0000 0.654508 17.8101 121 0.0000 0.659343 17.9416 122 0.0000 0.664075 18.0704 123 0.0000 0.666680 18.1413 124 0.0000 0.673246 18.3200 125 0.0000 0.680710 18.5231 126 0.0000 0.682319 18.5668 127 0.0000 0.684190 18.6178 128 0.0000 0.687986 18.7211 129 0.0000 0.694269 18.8920 130 0.0000 0.701723 19.0948 131 0.0000 0.705998 19.2112 132 0.0000 0.713342 19.4110 133 0.0000 0.717517 19.5246 134 0.0000 0.720764 19.6130 135 0.0000 0.726949 19.7813 136 0.0000 0.730479 19.8774 137 0.0000 0.736261 20.0347 138 0.0000 0.738624 20.0990 139 0.0000 0.750172 20.4132 140 0.0000 0.758158 20.6305 141 0.0000 0.760809 20.7027 142 0.0000 0.778097 21.1731 143 0.0000 0.786601 21.4045 144 0.0000 0.801142 21.8002 145 0.0000 0.829211 22.5640 146 0.0000 0.829863 22.5817 147 0.0000 0.860182 23.4067 148 0.0000 0.863816 23.5056 149 0.0000 0.912644 24.8343 150 0.0000 0.917768 24.9737 151 0.0000 0.937081 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