***************** * 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 = AcrH2yl.inp | 1> #Calculationg Reference Substrate Radical for AcrH2 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 0.01825 0.18664 -0.60144 | 13> H 0.0033 0.0547 -1.69323 | 14> C 1.32942 0.79691 -0.21469 | 15> C -1.15489 1.03049 -0.21186 | 16> C 1.45756 2.18476 -0.21342 | 17> C 2.67428 2.75773 0.13499 | 18> C 3.76357 1.96705 0.45902 | 19> C 3.63823 0.5863 0.4512 | 20> C 2.42238 0.00969 0.1248 | 21> C -2.37267 0.46095 0.13862 | 22> C -3.4627 1.2548 0.45218 | 23> C -3.33722 2.63541 0.43166 | 24> C -2.12044 3.20879 0.1031 | 25> C -1.02662 2.41825 -0.22571 | 26> H 2.76818 3.83934 0.14858 | 27> H 4.70759 2.4289 0.72508 | 28> H 4.484 -0.0409 0.70882 | 29> H 2.31869 -1.07098 0.12934 | 30> H -4.18353 3.26494 0.68165 | 31> H -2.01666 4.28944 0.09738 | 32> H -2.46655 -0.62049 0.16254 | 33> H -4.40747 0.79577 0.72041 | 34> N 0.28475 2.99697 -0.47642 | 35> C 0.45403 4.40806 -0.81864 | 36> H -0.48071 4.90391 -1.13301 | 37> H 1.12242 4.48966 -1.70201 | 38> H 0.88469 4.97252 0.03394 | 39> * | 40> | 41> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 72 The number of degrees of freedom .... 75 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(H 1,C 0) 1.0998 0.347322 2. B(C 2,C 0) 1.4971 0.421638 3. B(C 3,C 0) 1.4967 0.422187 4. B(C 4,C 2) 1.3938 0.616240 5. B(C 5,C 4) 1.3893 0.626457 6. B(C 6,C 5) 1.3845 0.637648 7. B(C 7,C 6) 1.3864 0.633000 8. B(C 8,C 7) 1.3847 0.637154 9. B(C 8,C 2) 1.3891 0.626922 10. B(C 9,C 3) 1.3893 0.626367 11. B(C 10,C 9) 1.3844 0.637682 12. B(C 11,C 10) 1.3865 0.632992 13. B(C 12,C 11) 1.3847 0.637186 14. B(C 13,C 12) 1.3891 0.626938 15. B(C 13,C 3) 1.3937 0.616261 16. B(H 14,C 5) 1.0858 0.365748 17. B(H 15,C 6) 1.0841 0.367994 18. B(H 16,C 7) 1.0840 0.368114 19. B(H 17,C 8) 1.0856 0.365911 20. B(H 18,C 11) 1.0840 0.368133 21. B(H 19,C 12) 1.0856 0.365918 22. B(H 20,C 9) 1.0858 0.365738 23. B(H 21,C 10) 1.0841 0.368007 24. B(N 22,C 13) 1.4552 0.440486 25. B(N 22,C 4) 1.4506 0.447856 26. B(C 23,N 22) 1.4618 0.429810 27. B(H 24,C 23) 1.1038 0.342265 28. B(H 25,C 23) 1.1107 0.333681 29. B(H 26,C 23) 1.1095 0.335214 30. A(C 2,C 0,C 3) 112.9181 0.378887 31. A(H 1,C 0,C 3) 108.3832 0.328955 32. A(H 1,C 0,C 2) 108.4972 0.328884 33. A(C 0,C 2,C 4) 119.1225 0.404794 34. A(C 4,C 2,C 8) 119.4563 0.434458 35. A(C 0,C 2,C 8) 121.4157 0.406025 36. A(C 0,C 3,C 9) 121.4380 0.406054 37. A(C 0,C 3,C 13) 119.1215 0.404889 38. A(C 9,C 3,C 13) 119.4299 0.434392 39. A(C 2,C 4,C 5) 119.4342 0.434400 40. A(C 5,C 4,N 22) 121.5078 0.407685 41. A(C 2,C 4,N 22) 118.8837 0.406501 42. A(C 4,C 5,C 6) 120.8125 0.437080 43. A(C 4,C 5,H 14) 119.3225 0.354462 44. A(C 6,C 5,H 14) 119.8647 0.355528 45. A(C 5,C 6,C 7) 119.7565 0.437900 46. A(C 7,C 6,H 15) 120.2901 0.355456 47. A(C 5,C 6,H 15) 119.9517 0.355897 48. A(C 6,C 7,H 16) 120.2875 0.355475 49. A(C 6,C 7,C 8) 119.6977 0.437839 50. A(C 8,C 7,H 16) 120.0119 0.355870 51. A(C 7,C 8,H 17) 119.8279 0.355508 52. A(C 2,C 8,H 17) 119.3405 0.354533 53. A(C 2,C 8,C 7) 120.8312 0.437078 54. A(C 3,C 9,C 10) 120.8106 0.437073 55. A(C 10,C 9,H 20) 119.8713 0.355530 56. A(C 3,C 9,H 20) 119.3178 0.354452 57. A(C 9,C 10,C 11) 119.7609 0.437903 58. A(C 11,C 10,H 21) 120.2767 0.355457 59. A(C 9,C 10,H 21) 119.9605 0.355903 60. A(C 10,C 11,C 12) 119.6958 0.437842 61. A(C 12,C 11,H 18) 120.0208 0.355877 62. A(C 10,C 11,H 18) 120.2803 0.355478 63. A(C 13,C 12,H 19) 119.3392 0.354536 64. A(C 11,C 12,H 19) 119.8313 0.355512 65. A(C 11,C 12,C 13) 120.8291 0.437084 66. A(C 12,C 13,N 22) 121.6067 0.406545 67. A(C 3,C 13,N 22) 118.7277 0.405313 68. A(C 3,C 13,C 12) 119.4621 0.434463 69. A(C 13,N 22,C 23) 121.9104 0.378141 70. A(C 4,N 22,C 23) 119.2937 0.379229 71. A(C 4,N 22,C 13) 118.3389 0.380845 72. A(H 25,C 23,H 26) 109.8884 0.284199 73. A(H 24,C 23,H 26) 108.6033 0.285324 74. A(N 22,C 23,H 26) 110.8639 0.326035 75. A(H 24,C 23,H 25) 104.4818 0.285121 76. A(N 22,C 23,H 25) 109.0734 0.325789 77. A(N 22,C 23,H 24) 113.7176 0.327155 78. D(C 4,C 2,C 0,C 3) -32.4336 0.012163 79. D(C 4,C 2,C 0,H 1) 87.7314 0.012163 80. D(C 8,C 2,C 0,H 1) -91.4127 0.012163 81. D(C 8,C 2,C 0,C 3) 148.4224 0.012163 82. D(C 13,C 3,C 0,H 1) -87.0514 0.012194 83. D(C 9,C 3,C 0,C 2) -148.0116 0.012194 84. D(C 9,C 3,C 0,H 1) 91.7581 0.012194 85. D(C 13,C 3,C 0,C 2) 33.1789 0.012194 86. D(N 22,C 4,C 2,C 8) -175.6477 0.026259 87. D(N 22,C 4,C 2,C 0) 5.1912 0.026259 88. D(C 5,C 4,C 2,C 0) -179.5341 0.026259 89. D(C 5,C 4,C 2,C 8) -0.3730 0.026259 90. D(C 6,C 5,C 4,N 22) 176.1934 0.027191 91. D(C 6,C 5,C 4,C 2) 1.0466 0.027191 92. D(H 14,C 5,C 4,C 2) -179.1662 0.027191 93. D(H 14,C 5,C 4,N 22) -4.0195 0.027191 94. D(H 15,C 6,C 5,H 14) -0.0262 0.028236 95. D(H 15,C 6,C 5,C 4) 179.7598 0.028236 96. D(C 7,C 6,C 5,H 14) 179.4921 0.028236 97. D(C 7,C 6,C 5,C 4) -0.7219 0.028236 98. D(H 16,C 7,C 6,H 15) -0.1439 0.027799 99. D(H 16,C 7,C 6,C 5) -179.6606 0.027799 100. D(C 8,C 7,C 6,H 15) 179.2387 0.027799 101. D(C 8,C 7,C 6,C 5) -0.2779 0.027799 102. D(C 2,C 8,C 7,H 16) -179.6641 0.028189 103. D(C 2,C 8,C 7,C 6) 0.9515 0.028189 104. D(H 17,C 8,C 2,C 4) 179.6124 0.027234 105. D(H 17,C 8,C 2,C 0) -1.2463 0.027234 106. D(H 17,C 8,C 7,C 6) -179.2842 0.028189 107. D(C 7,C 8,C 2,C 4) -0.6221 0.027234 108. D(C 7,C 8,C 2,C 0) 178.5191 0.027234 109. D(H 17,C 8,C 7,H 16) 0.1002 0.028189 110. D(H 20,C 9,C 3,C 13) -179.1339 0.027183 111. D(H 20,C 9,C 3,C 0) 2.0602 0.027183 112. D(C 10,C 9,C 3,C 13) 1.0534 0.027183 113. D(C 10,C 9,C 3,C 0) -177.7525 0.027183 114. D(H 21,C 10,C 9,H 20) -0.0273 0.028239 115. D(H 21,C 10,C 9,C 3) 179.7843 0.028239 116. D(C 11,C 10,C 9,H 20) 179.4679 0.028239 117. D(C 11,C 10,C 9,C 3) -0.7205 0.028239 118. D(H 18,C 11,C 10,H 21) -0.1293 0.027798 119. D(H 18,C 11,C 10,C 9) -179.6228 0.027798 120. D(C 12,C 11,C 10,H 21) 179.2176 0.027798 121. D(C 12,C 11,C 10,C 9) -0.2760 0.027798 122. D(H 19,C 12,C 11,H 18) 0.0449 0.028192 123. D(H 19,C 12,C 11,C 10) -179.3037 0.028192 124. D(C 13,C 12,C 11,H 18) -179.7137 0.028192 125. D(C 13,C 12,C 11,C 10) 0.9378 0.028192 126. D(N 22,C 13,C 12,H 19) 4.8892 0.027235 127. D(C 3,C 13,C 12,H 19) 179.6400 0.027235 128. D(C 3,C 13,C 12,C 11) -0.6002 0.027235 129. D(N 22,C 13,C 3,C 9) 174.5111 0.026260 130. D(N 22,C 13,C 3,C 0) -6.6551 0.026260 131. D(N 22,C 13,C 12,C 11) -175.3511 0.027235 132. D(C 12,C 13,C 3,C 9) -0.3913 0.026260 133. D(C 12,C 13,C 3,C 0) 178.4425 0.026260 134. D(C 4,N 22,C 13,C 12) 152.2842 0.015280 135. D(C 4,N 22,C 13,C 3) -22.5041 0.015280 136. D(C 23,N 22,C 4,C 5) 20.4855 0.015796 137. D(C 23,N 22,C 4,C 2) -164.3417 0.015796 138. D(C 13,N 22,C 4,C 5) -151.9085 0.015796 139. D(C 23,N 22,C 13,C 3) 165.3114 0.015280 140. D(C 13,N 22,C 4,C 2) 23.2642 0.015796 141. D(C 23,N 22,C 13,C 12) -19.9003 0.015280 142. D(H 26,C 23,N 22,C 13) 106.9677 0.015750 143. D(H 26,C 23,N 22,C 4) -65.1443 0.015750 144. D(H 25,C 23,N 22,C 13) -131.9016 0.015750 145. D(H 25,C 23,N 22,C 4) 55.9864 0.015750 146. D(H 24,C 23,N 22,C 13) -15.7394 0.015750 147. D(H 24,C 23,N 22,C 4) 172.1486 0.015750 ----------------------------------------------------------------- Number of atoms .... 27 Number of degrees of freedom .... 147 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018250 0.186640 -0.601440 H 0.003300 0.054700 -1.693230 C 1.329420 0.796910 -0.214690 C -1.154890 1.030490 -0.211860 C 1.457560 2.184760 -0.213420 C 2.674280 2.757730 0.134990 C 3.763570 1.967050 0.459020 C 3.638230 0.586300 0.451200 C 2.422380 0.009690 0.124800 C -2.372670 0.460950 0.138620 C -3.462700 1.254800 0.452180 C -3.337220 2.635410 0.431660 C -2.120440 3.208790 0.103100 C -1.026620 2.418250 -0.225710 H 2.768180 3.839340 0.148580 H 4.707590 2.428900 0.725080 H 4.484000 -0.040900 0.708820 H 2.318690 -1.070980 0.129340 H -4.183530 3.264940 0.681650 H -2.016660 4.289440 0.097380 H -2.466550 -0.620490 0.162540 H -4.407470 0.795770 0.720410 N 0.284750 2.996970 -0.476420 C 0.454030 4.408060 -0.818640 H -0.480710 4.903910 -1.133010 H 1.122420 4.489660 -1.702010 H 0.884690 4.972520 0.033940 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 1 H 1.0000 0 1.008 0.006236 0.103368 -3.199741 2 C 6.0000 0 12.011 2.512240 1.505942 -0.405705 3 C 6.0000 0 12.011 -2.182426 1.947344 -0.400357 4 C 6.0000 0 12.011 2.754389 4.128598 -0.403305 5 C 6.0000 0 12.011 5.053657 5.211354 0.255094 6 C 6.0000 0 12.011 7.112117 3.717186 0.867422 7 C 6.0000 0 12.011 6.875258 1.107946 0.852644 8 C 6.0000 0 12.011 4.577635 0.018311 0.235838 9 C 6.0000 0 12.011 -4.483697 0.871069 0.261954 10 C 6.0000 0 12.011 -6.543555 2.371228 0.854496 11 C 6.0000 0 12.011 -6.306432 4.980203 0.815719 12 C 6.0000 0 12.011 -4.007051 6.063734 0.194831 13 C 6.0000 0 12.011 -1.940031 4.569830 -0.426530 14 H 1.0000 0 1.008 5.231102 7.255301 0.280776 15 H 1.0000 0 1.008 8.896056 4.589956 1.370203 16 H 1.0000 0 1.008 8.473532 -0.077290 1.339476 17 H 1.0000 0 1.008 4.381689 -2.023859 0.244417 18 H 1.0000 0 1.008 -7.905726 6.169842 1.288132 19 H 1.0000 0 1.008 -3.810935 8.105867 0.184022 20 H 1.0000 0 1.008 -4.661104 -1.172556 0.307156 21 H 1.0000 0 1.008 -8.328911 1.503787 1.361378 22 N 7.0000 0 14.007 0.538100 5.663453 -0.900303 23 C 6.0000 0 12.011 0.857992 8.330026 -1.547005 24 H 1.0000 0 1.008 -0.908410 9.267047 -2.141079 25 H 1.0000 0 1.008 2.121066 8.484228 -3.216333 26 H 1.0000 0 1.008 1.671822 9.396701 0.064137 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.099835019537 0.00000000 0.00000000 C 1 2 0 1.497054375866 108.49723364 0.00000000 C 1 2 3 1.496700657613 108.38317425 122.94872578 C 3 1 2 1.393753599098 119.12252995 87.73139485 C 5 3 1 1.389277404768 119.43422008 180.46588959 C 6 5 3 1.384457658219 120.81245914 1.04664696 C 7 6 5 1.386449360958 119.75646441 359.27809191 C 8 7 6 1.384668651555 119.69770440 359.72206951 C 4 1 2 1.389316439980 121.43801779 91.75809585 C 10 4 1 1.384443244413 120.81059271 182.24751641 C 11 10 4 1.386452405566 119.76086466 359.27950385 C 12 11 10 1.384655143492 119.69576705 359.72399927 C 13 12 11 1.389068644848 120.82909255 0.93776692 H 6 5 3 1.085763367498 119.32254340 180.83383248 H 7 6 5 1.084097369474 119.95169790 179.75979331 H 8 7 6 1.084008670307 120.28749467 180.33941140 H 9 8 7 1.085642609978 119.82793969 180.71577777 H 12 11 10 1.083994297540 120.28025555 180.37717280 H 13 12 11 1.085636877275 119.83129519 180.69632789 H 10 4 1 1.085770737495 119.31780607 2.06018658 H 11 10 4 1.084087739392 119.96050691 179.78431392 N 5 3 1 1.450633441018 118.88365713 5.19122234 C 23 5 3 1.461829413748 119.29374239 195.65825693 H 24 23 5 1.103827245089 113.71761007 172.14857011 H 24 23 5 1.110741333074 109.07343234 55.98639473 H 24 23 5 1.109493480648 110.86393649 294.85567127 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.078386979421 0.00000000 0.00000000 C 1 2 0 2.829022777975 108.49723364 0.00000000 C 1 2 3 2.828354347349 108.38317425 122.94872578 C 3 1 2 2.633812600463 119.12252995 87.73139485 C 5 3 1 2.625353819057 119.43422008 180.46588959 C 6 5 3 2.616245818043 120.81245914 1.04664696 C 7 6 5 2.620009590760 119.75646441 359.27809191 C 8 7 6 2.616644537666 119.69770440 359.72206951 C 4 1 2 2.625427584918 121.43801779 91.75809585 C 10 4 1 2.616218579897 120.81059271 182.24751641 C 11 10 4 2.620015344236 119.76086466 359.27950385 C 12 11 10 2.616619011126 119.69576705 359.72399927 C 13 12 11 2.624959319980 120.82909255 0.93776692 H 6 5 3 2.051795410815 119.32254340 180.83383248 H 7 6 5 2.048647130810 119.95169790 179.75979331 H 8 7 6 2.048479513676 120.28749467 180.33941140 H 9 8 7 2.051567212174 119.82793969 180.71577777 H 12 11 10 2.048452353084 120.28025555 180.37717280 H 13 12 11 2.051556378936 119.83129519 180.69632789 H 10 4 1 2.051809338091 119.31780607 2.06018658 H 11 10 4 2.048628932593 119.96050691 179.78431392 N 5 3 1 2.741299924232 118.88365713 5.19122234 C 23 5 3 2.762457246495 119.29374239 195.65825693 H 24 23 5 2.085931192378 113.71761007 172.14857011 H 24 23 5 2.098996925137 109.07343234 55.98639473 H 24 23 5 2.096638825795 110.86393649 294.85567127 --------------------- BASIS SET INFORMATION --------------------- There are 3 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 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 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 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22N basis set group => 3 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 ------------------------------- AUXILIARY 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 3 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 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 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22N basis set group => 3 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H 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 ... 372 # of primitive gaussian functions ... 786 # of contracted shells ... 213 # of contracted basis functions ... 537 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 456 # of primitive gaussian functions ... 1242 # of contracted shells ... 285 # of contracted aux-basis functions ... 867 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) 18994 of 22791 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.003 sec) Shell pair data done in ( 0.010 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.617 sec ( 0.010 min) One electron matrix time ... 0.161 sec ( 0.003 min) = 26.1% Schwartz matrix evaluation time ... 0.385 sec ( 0.006 min) = 62.3% Two index repulsion integral time ... 0.023 sec ( 0.000 min) = 3.7% Cholesky decomposition of V ... 0.016 sec ( 0.000 min) = 2.7% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 867 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... AcrH2yl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 103 Basis Dimension Dim .... 537 Nuclear Repulsion ENuc .... 905.6633967905 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 ... 5.741e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.041 sec Total time needed ... 0.090 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31036 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31036 Total number of batches ... 499 Average number of points per batch ... 62 Average number of grid points per atom ... 1149 Average number of shells per batch ... 135.23 (63.49%) Average number of basis functions per batch ... 356.02 (66.30%) Average number of large shells per batch ... 102.11 (75.51%) Average number of large basis fcns per batch ... 264.11 (74.18%) Maximum spatial batch extension ... 17.57, 13.35, 16.72 au Average spatial batch extension ... 0.40, 0.36, 0.46 au Time for grid setup = 0.147 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 = 103.013264750 EX = -71.551591148 EC = -3.458732861 EX+EC = -75.010324009 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 ( 0.7 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11424 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11424 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 140.00 (65.73%) Average number of basis functions per batch ... 370.56 (69.01%) Average number of large shells per batch ... 107.64 (76.89%) Average number of large basis fcns per batch ... 281.48 (75.96%) Maximum spatial batch extension ... 11.66, 13.02, 15.59 au Average spatial batch extension ... 0.45, 0.42, 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14394 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14394 Total number of batches ... 240 Average number of points per batch ... 59 Average number of grid points per atom ... 533 Average number of shells per batch ... 140.35 (65.89%) Average number of basis functions per batch ... 371.19 (69.12%) Average number of large shells per batch ... 108.52 (77.32%) Average number of large basis fcns per batch ... 283.94 (76.49%) Maximum spatial batch extension ... 13.42, 13.94, 17.19 au Average spatial batch extension ... 0.46, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27186 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27186 Total number of batches ... 439 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 136.79 (64.22%) Average number of basis functions per batch ... 361.18 (67.26%) Average number of large shells per batch ... 103.18 (75.43%) Average number of large basis fcns per batch ... 267.50 (74.06%) Maximum spatial batch extension ... 20.42, 13.23, 19.33 au Average spatial batch extension ... 0.41, 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 = 0.500 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 741 GEPOL Volume ... 1623.1588 GEPOL Surface-area ... 832.3014 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -594.1660167169 0.000000000000 0.00867371 0.00014475 0.1152109 0.075302236 1 -594.2165346128 -0.050517895877 0.01996693 0.00021029 0.1020745 0.064459571 2 -594.2503054859 -0.033770873162 0.04469695 0.00031890 0.0816324 0.050981262 3 -594.2832812809 -0.032975794946 0.04707779 0.00045034 0.0476499 0.030374762 4 -594.3030481608 -0.019766879903 0.00441518 0.00004157 0.0029776 0.002225404 5 -594.3033417558 -0.000293595021 0.00175096 0.00001963 0.0013411 0.000699422 6 -594.3033870907 -0.000045334921 0.00325745 0.00003195 0.0007566 0.000453811 7 -594.3034039365 -0.000016845768 0.00063396 0.00000911 0.0005631 0.000472195 8 -594.3034064464 -0.000002509922 0.00072851 0.00001008 0.0005284 0.000462355 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 9 -594.30341572 -0.0000092732 0.000145 0.000145 0.000252 0.000003 *** Restarting incremental Fock matrix formation *** 10 -594.30342833 -0.0000126074 0.000069 0.000756 0.000444 0.000007 11 -594.30342807 0.0000002616 0.000093 0.000276 0.000138 0.000001 12 -594.30342851 -0.0000004412 0.000021 0.000141 0.000045 0.000001 13 -594.30342848 0.0000000219 0.000023 0.000045 0.000024 0.000000 14 -594.30342852 -0.0000000321 0.000005 0.000028 0.000013 0.000000 15 -594.30342854 -0.0000000272 0.000004 0.000018 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118480 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118480 Total number of batches ... 1866 Average number of points per batch ... 63 Average number of grid points per atom ... 4388 Average number of shells per batch ... 125.55 (58.95%) Average number of basis functions per batch ... 328.14 (61.11%) Average number of large shells per batch ... 93.16 (74.20%) Average number of large basis fcns per batch ... 238.28 (72.62%) Maximum spatial batch extension ... 15.80, 18.62, 18.34 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000902574 Integrated number of electrons ... 103.000190650 Previous integrated no of electrons ... 103.012732420 Old exchange energy = -9.689831452 Eh New exchange energy = -9.689790512 Eh Exchange energy change after final integration = 0.000040940 Eh Total energy after final integration = -594.302485039 Eh Final COS-X integration done in = 12.584 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -594.30248504 Eh -16171.79278 eV Components: Nuclear Repulsion : 905.66339679 Eh 24644.35392 eV Electronic Energy : -1499.96588183 Eh -40816.14670 eV One Electron Energy: -2601.50283895 Eh -70790.49117 eV Two Electron Energy: 1101.53695712 Eh 29974.34447 eV CPCM Dielectric : -0.01108907 Eh -0.30175 eV Virial components: Potential Energy : -1185.53367995 Eh -32260.01150 eV Kinetic Energy : 591.23119491 Eh 16088.21872 eV Virial Ratio : 2.00519474 DFT components: N(Alpha) : 52.000095725887 electrons N(Beta) : 51.000094924418 electrons N(Total) : 103.000190650305 electrons E(X) : -72.357702731481 Eh E(C) : -4.077909752971 Eh E(XC) : -76.435612484451 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03650943 Charge-correction : 0.00003532 Eh 0.00096 eV Free-energy (cav+disp) : 0.00461739 Eh 0.12565 eV Corrected G(solv) : -594.29783233 Eh -16171.66617 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.8071e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4386e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4274e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.3577e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.755722 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.005722 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.202017 -386.4565 1 1.0000 -10.087449 -274.4934 2 1.0000 -10.086186 -274.4591 3 1.0000 -10.065187 -273.8877 4 1.0000 -10.057862 -273.6883 5 1.0000 -10.049352 -273.4568 6 1.0000 -10.049182 -273.4521 7 1.0000 -10.038410 -273.1590 8 1.0000 -10.038347 -273.1573 9 1.0000 -10.037761 -273.1414 10 1.0000 -10.037668 -273.1388 11 1.0000 -10.037538 -273.1353 12 1.0000 -10.037530 -273.1351 13 1.0000 -10.031810 -272.9794 14 1.0000 -10.031477 -272.9704 15 1.0000 -0.925089 -25.1730 16 1.0000 -0.837389 -22.7865 17 1.0000 -0.828256 -22.5380 18 1.0000 -0.770046 -20.9540 19 1.0000 -0.733330 -19.9549 20 1.0000 -0.722874 -19.6704 21 1.0000 -0.714578 -19.4447 22 1.0000 -0.668432 -18.1890 23 1.0000 -0.643238 -17.5034 24 1.0000 -0.599158 -16.3039 25 1.0000 -0.577102 -15.7037 26 1.0000 -0.573177 -15.5969 27 1.0000 -0.536260 -14.5924 28 1.0000 -0.519022 -14.1233 29 1.0000 -0.489420 -13.3178 30 1.0000 -0.456108 -12.4113 31 1.0000 -0.451543 -12.2871 32 1.0000 -0.438030 -11.9194 33 1.0000 -0.436249 -11.8709 34 1.0000 -0.427524 -11.6335 35 1.0000 -0.418698 -11.3934 36 1.0000 -0.408773 -11.1233 37 1.0000 -0.405517 -11.0347 38 1.0000 -0.395958 -10.7746 39 1.0000 -0.364753 -9.9254 40 1.0000 -0.364230 -9.9112 41 1.0000 -0.360515 -9.8101 42 1.0000 -0.354454 -9.6452 43 1.0000 -0.335210 -9.1215 44 1.0000 -0.330875 -9.0036 45 1.0000 -0.319064 -8.6822 46 1.0000 -0.299017 -8.1367 47 1.0000 -0.258109 -7.0235 48 1.0000 -0.254144 -6.9156 49 1.0000 -0.246981 -6.7207 50 1.0000 -0.219401 -5.9702 51 1.0000 -0.180245 -4.9047 52 0.0000 -0.029325 -0.7980 53 0.0000 -0.027303 -0.7430 54 0.0000 -0.020931 -0.5696 55 0.0000 -0.004264 -0.1160 56 0.0000 0.035435 0.9642 57 0.0000 0.050209 1.3663 58 0.0000 0.053635 1.4595 59 0.0000 0.059343 1.6148 60 0.0000 0.078434 2.1343 61 0.0000 0.087103 2.3702 62 0.0000 0.092399 2.5143 63 0.0000 0.098416 2.6780 64 0.0000 0.101374 2.7585 65 0.0000 0.109992 2.9930 66 0.0000 0.112896 3.0721 67 0.0000 0.124777 3.3954 68 0.0000 0.128751 3.5035 69 0.0000 0.131072 3.5666 70 0.0000 0.135199 3.6789 71 0.0000 0.141122 3.8401 72 0.0000 0.144635 3.9357 73 0.0000 0.153246 4.1700 74 0.0000 0.173635 4.7248 75 0.0000 0.175115 4.7651 76 0.0000 0.177874 4.8402 77 0.0000 0.193493 5.2652 78 0.0000 0.197989 5.3875 79 0.0000 0.201606 5.4860 80 0.0000 0.205391 5.5890 81 0.0000 0.212344 5.7782 82 0.0000 0.218544 5.9469 83 0.0000 0.220057 5.9880 84 0.0000 0.227339 6.1862 85 0.0000 0.230100 6.2613 86 0.0000 0.245853 6.6900 87 0.0000 0.249978 6.8022 88 0.0000 0.254697 6.9307 89 0.0000 0.255173 6.9436 90 0.0000 0.260542 7.0897 91 0.0000 0.267314 7.2740 92 0.0000 0.280399 7.6300 93 0.0000 0.285378 7.7655 94 0.0000 0.296415 8.0659 95 0.0000 0.300281 8.1711 96 0.0000 0.306369 8.3367 97 0.0000 0.308666 8.3992 98 0.0000 0.316331 8.6078 99 0.0000 0.327544 8.9129 100 0.0000 0.335772 9.1368 101 0.0000 0.337774 9.1913 102 0.0000 0.344412 9.3719 103 0.0000 0.350074 9.5260 104 0.0000 0.357385 9.7249 105 0.0000 0.360763 9.8169 106 0.0000 0.364975 9.9315 107 0.0000 0.368602 10.0302 108 0.0000 0.370058 10.0698 109 0.0000 0.378802 10.3077 110 0.0000 0.386226 10.5097 111 0.0000 0.391105 10.6425 112 0.0000 0.407088 11.0774 113 0.0000 0.408585 11.1182 114 0.0000 0.412490 11.2244 115 0.0000 0.413138 11.2420 116 0.0000 0.419836 11.4243 117 0.0000 0.426650 11.6097 118 0.0000 0.431235 11.7345 119 0.0000 0.438438 11.9305 120 0.0000 0.440988 11.9999 121 0.0000 0.447249 12.1703 122 0.0000 0.454483 12.3671 123 0.0000 0.460839 12.5401 124 0.0000 0.465729 12.6731 125 0.0000 0.470031 12.7902 126 0.0000 0.475687 12.9441 127 0.0000 0.481793 13.1102 128 0.0000 0.489427 13.3180 129 0.0000 0.501457 13.6453 130 0.0000 0.505936 13.7672 131 0.0000 0.516161 14.0455 132 0.0000 0.528537 14.3822 133 0.0000 0.538335 14.6488 134 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127 0.0000 0.482236 13.1223 128 0.0000 0.489888 13.3305 129 0.0000 0.502193 13.6654 130 0.0000 0.506876 13.7928 131 0.0000 0.518643 14.1130 132 0.0000 0.530465 14.4347 133 0.0000 0.540304 14.7024 134 0.0000 0.545380 14.8405 135 0.0000 0.560259 15.2454 136 0.0000 0.562632 15.3100 137 0.0000 0.579916 15.7803 138 0.0000 0.594389 16.1742 139 0.0000 0.598213 16.2782 140 0.0000 0.608963 16.5707 141 0.0000 0.618624 16.8336 142 0.0000 0.623574 16.9683 143 0.0000 0.632892 17.2219 144 0.0000 0.646115 17.5817 145 0.0000 0.657843 17.9008 146 0.0000 0.658987 17.9319 147 0.0000 0.664338 18.0776 148 0.0000 0.668355 18.1869 149 0.0000 0.679548 18.4914 150 0.0000 0.680028 18.5045 151 0.0000 0.692068 18.8321 152 0.0000 0.696391 18.9498 153 0.0000 0.701342 19.0845 154 0.0000 0.706899 19.2357 155 0.0000 0.721479 19.6324 156 0.0000 0.724192 19.7063 157 0.0000 0.736267 20.0348 158 0.0000 0.741436 20.1755 159 0.0000 0.749969 20.4077 160 0.0000 0.763137 20.7660 161 0.0000 0.775050 21.0902 162 0.0000 0.789203 21.4753 163 0.0000 0.793002 21.5787 164 0.0000 0.802964 21.8498 165 0.0000 0.809465 22.0266 166 0.0000 0.818570 22.2744 167 0.0000 0.822248 22.3745 168 0.0000 0.834996 22.7214 169 0.0000 0.854042 23.2397 170 0.0000 0.859633 23.3918 171 0.0000 0.872516 23.7424 172 0.0000 0.879204 23.9244 173 0.0000 0.881290 23.9811 174 0.0000 0.900037 24.4913 175 0.0000 0.912713 24.8362 176 0.0000 0.920609 25.0510 177 0.0000 0.936405 25.4809 178 0.0000 0.948721 25.8160 179 0.0000 0.961638 26.1675 180 0.0000 0.965904 26.2836 181 0.0000 0.973937 26.5022 182 0.0000 0.997214 27.1356 183 0.0000 1.000787 27.2328 184 0.0000 1.006959 27.4007 185 0.0000 1.021304 27.7911 186 0.0000 1.036131 28.1945 187 0.0000 1.045999 28.4631 188 0.0000 1.066034 29.0083 189 0.0000 1.073224 29.2039 190 0.0000 1.084515 29.5112 191 0.0000 1.094387 29.7798 192 0.0000 1.112348 30.2685 193 0.0000 1.118011 30.4226 194 0.0000 1.140335 31.0301 195 0.0000 1.146541 31.1990 196 0.0000 1.154685 31.4206 197 0.0000 1.161771 31.6134 198 0.0000 1.178747 32.0753 199 0.0000 1.196007 32.5450 200 0.0000 1.198390 32.6098 201 0.0000 1.207348 32.8536 202 0.0000 1.215440 33.0738 203 0.0000 1.220621 33.2148 204 0.0000 1.235556 33.6212 205 0.0000 1.248371 33.9699 206 0.0000 1.255726 34.1700 207 0.0000 1.257407 34.2158 208 0.0000 1.261070 34.3155 209 0.0000 1.270882 34.5825 210 0.0000 1.283386 34.9227 211 0.0000 1.315943 35.8086 212 0.0000 1.318531 35.8791 213 0.0000 1.324359 36.0376 214 0.0000 1.351327 36.7715 215 0.0000 1.364801 37.1381 216 0.0000 1.371827 37.3293 217 0.0000 1.384507 37.6743 218 0.0000 1.399210 38.0744 219 0.0000 1.402708 38.1696 220 0.0000 1.404403 38.2157 221 0.0000 1.414473 38.4898 222 0.0000 1.436891 39.0998 223 0.0000 1.444855 39.3165 224 0.0000 1.453297 39.5462 225 0.0000 1.472127 40.0586 226 0.0000 1.475738 40.1569 227 0.0000 1.486089 40.4385 228 0.0000 1.492528 40.6138 229 0.0000 1.501052 40.8457 230 0.0000 1.515833 41.2479 231 0.0000 1.521448 41.4007 232 0.0000 1.537379 41.8342 233 0.0000 1.542397 41.9708 234 0.0000 1.558085 42.3977 235 0.0000 1.560520 42.4639 236 0.0000 1.569585 42.7106 237 0.0000 1.576957 42.9112 238 0.0000 1.578354 42.9492 239 0.0000 1.584459 43.1153 240 0.0000 1.598991 43.5108 241 0.0000 1.613499 43.9055 242 0.0000 1.615418 43.9578 243 0.0000 1.624546 44.2062 244 0.0000 1.648799 44.8661 245 0.0000 1.657529 45.1036 246 0.0000 1.673815 45.5468 247 0.0000 1.678050 45.6621 248 0.0000 1.682723 45.7892 249 0.0000 1.686975 45.9049 250 0.0000 1.694869 46.1197 251 0.0000 1.697513 46.1917 252 0.0000 1.703876 46.3648 253 0.0000 1.718272 46.7566 254 0.0000 1.732362 47.1400 255 0.0000 1.746573 47.5267 256 0.0000 1.763298 47.9818 257 0.0000 1.782627 48.5077 258 0.0000 1.798904 48.9507 259 0.0000 1.802433 49.0467 260 0.0000 1.816386 49.4264 261 0.0000 1.839306 50.0501 262 0.0000 1.846363 50.2421 263 0.0000 1.851269 50.3756 264 0.0000 1.869988 50.8850 265 0.0000 1.913837 52.0782 266 0.0000 1.917060 52.1658 267 0.0000 1.932635 52.5897 268 0.0000 1.943448 52.8839 269 0.0000 1.964888 53.4673 270 0.0000 1.973369 53.6981 271 0.0000 1.982769 53.9539 272 0.0000 1.995908 54.3114 273 0.0000 2.011386 54.7326 274 0.0000 2.029310 55.2203 275 0.0000 2.036221 55.4084 276 0.0000 2.043847 55.6159 277 0.0000 2.066003 56.2188 278 0.0000 2.076615 56.5076 279 0.0000 2.095345 57.0172 280 0.0000 2.108170 57.3662 281 0.0000 2.109678 57.4073 282 0.0000 2.127528 57.8930 283 0.0000 2.152048 58.5602 284 0.0000 2.156821 58.6901 285 0.0000 2.174245 59.1642 286 0.0000 2.179374 59.3038 287 0.0000 2.189132 59.5693 288 0.0000 2.190169 59.5975 289 0.0000 2.211881 60.1883 290 0.0000 2.215278 60.2808 291 0.0000 2.224757 60.5387 292 0.0000 2.236970 60.8711 293 0.0000 2.262461 61.5647 294 0.0000 2.278903 62.0121 295 0.0000 2.306783 62.7708 296 0.0000 2.310821 62.8806 297 0.0000 2.327957 63.3469 298 0.0000 2.343662 63.7743 299 0.0000 2.345079 63.8128 300 0.0000 2.359378 64.2019 301 0.0000 2.371005 64.5183 302 0.0000 2.406475 65.4835 303 0.0000 2.414305 65.6966 304 0.0000 2.435181 66.2646 305 0.0000 2.442343 66.4595 306 0.0000 2.461684 66.9858 307 0.0000 2.481544 67.5262 308 0.0000 2.484634 67.6103 309 0.0000 2.497939 67.9724 310 0.0000 2.514663 68.4275 311 0.0000 2.529216 68.8235 312 0.0000 2.546817 69.3024 313 0.0000 2.552553 69.4585 314 0.0000 2.572235 69.9941 315 0.0000 2.575647 70.0869 316 0.0000 2.584103 70.3170 317 0.0000 2.589029 70.4511 318 0.0000 2.593621 70.5760 319 0.0000 2.597291 70.6759 320 0.0000 2.604041 70.8596 321 0.0000 2.615180 71.1627 322 0.0000 2.623275 71.3830 323 0.0000 2.625472 71.4427 324 0.0000 2.645557 71.9893 325 0.0000 2.652115 72.1677 326 0.0000 2.654108 72.2219 327 0.0000 2.662581 72.4525 328 0.0000 2.677565 72.8603 329 0.0000 2.695000 73.3347 330 0.0000 2.698126 73.4197 331 0.0000 2.698894 73.4406 332 0.0000 2.707001 73.6612 333 0.0000 2.731175 74.3191 334 0.0000 2.747326 74.7585 335 0.0000 2.750219 74.8373 336 0.0000 2.751054 74.8600 337 0.0000 2.764406 75.2233 338 0.0000 2.774269 75.4917 339 0.0000 2.781813 75.6970 340 0.0000 2.800047 76.1932 341 0.0000 2.804322 76.3095 342 0.0000 2.811462 76.5038 343 0.0000 2.816182 76.6322 344 0.0000 2.828069 76.9557 345 0.0000 2.836221 77.1775 346 0.0000 2.849233 77.5316 347 0.0000 2.854340 77.6705 348 0.0000 2.864121 77.9367 349 0.0000 2.885687 78.5235 350 0.0000 2.898247 78.8653 351 0.0000 2.908603 79.1471 352 0.0000 2.913562 79.2820 353 0.0000 2.920680 79.4757 354 0.0000 2.927486 79.6610 355 0.0000 2.934934 79.8636 356 0.0000 2.944817 80.1325 357 0.0000 2.959722 80.5381 358 0.0000 2.968632 80.7806 359 0.0000 2.973946 80.9252 360 0.0000 2.984026 81.1995 361 0.0000 2.997839 81.5753 362 0.0000 3.018250 82.1308 363 0.0000 3.025493 82.3279 364 0.0000 3.036713 82.6332 365 0.0000 3.049887 82.9917 366 0.0000 3.060618 83.2837 367 0.0000 3.066412 83.4413 368 0.0000 3.082898 83.8899 369 0.0000 3.089833 84.0786 370 0.0000 3.100938 84.3808 371 0.0000 3.103520 84.4511 372 0.0000 3.119111 84.8753 373 0.0000 3.128191 85.1224 374 0.0000 3.130712 85.1910 375 0.0000 3.134553 85.2955 376 0.0000 3.149242 85.6952 377 0.0000 3.172140 86.3183 378 0.0000 3.174477 86.3819 379 0.0000 3.182773 86.6077 380 0.0000 3.184862 86.6645 381 0.0000 3.206587 87.2557 382 0.0000 3.212217 87.4089 383 0.0000 3.214560 87.4726 384 0.0000 3.219741 87.6136 385 0.0000 3.227957 87.8372 386 0.0000 3.242268 88.2266 387 0.0000 3.244121 88.2770 388 0.0000 3.262986 88.7904 389 0.0000 3.265870 88.8688 390 0.0000 3.278427 89.2105 391 0.0000 3.280315 89.2619 392 0.0000 3.287180 89.4487 393 0.0000 3.300193 89.8028 394 0.0000 3.311514 90.1109 395 0.0000 3.318648 90.3050 396 0.0000 3.328768 90.5804 397 0.0000 3.340282 90.8937 398 0.0000 3.343153 90.9718 399 0.0000 3.350891 91.1824 400 0.0000 3.354742 91.2872 401 0.0000 3.367429 91.6324 402 0.0000 3.375738 91.8585 403 0.0000 3.383211 92.0619 404 0.0000 3.386703 92.1569 405 0.0000 3.400457 92.5311 406 0.0000 3.404769 92.6485 407 0.0000 3.415504 92.9406 408 0.0000 3.423556 93.1597 409 0.0000 3.437218 93.5315 410 0.0000 3.452367 93.9437 411 0.0000 3.457620 94.0866 412 0.0000 3.466124 94.3180 413 0.0000 3.474458 94.5448 414 0.0000 3.484799 94.8262 415 0.0000 3.511557 95.5543 416 0.0000 3.515947 95.6738 417 0.0000 3.521781 95.8325 418 0.0000 3.523632 95.8829 419 0.0000 3.532086 96.1129 420 0.0000 3.542267 96.3900 421 0.0000 3.559193 96.8506 422 0.0000 3.574155 97.2577 423 0.0000 3.587184 97.6122 424 0.0000 3.603419 98.0540 425 0.0000 3.624057 98.6156 426 0.0000 3.631752 98.8250 427 0.0000 3.649828 99.3169 428 0.0000 3.666568 99.7724 429 0.0000 3.675769 100.0227 430 0.0000 3.704816 100.8132 431 0.0000 3.726540 101.4043 432 0.0000 3.749912 102.0403 433 0.0000 3.772482 102.6544 434 0.0000 3.779631 102.8490 435 0.0000 3.812573 103.7454 436 0.0000 3.825758 104.1042 437 0.0000 3.834044 104.3296 438 0.0000 3.841779 104.5401 439 0.0000 3.849828 104.7592 440 0.0000 3.891767 105.9004 441 0.0000 3.897578 106.0585 442 0.0000 3.901456 106.1640 443 0.0000 3.910803 106.4184 444 0.0000 3.921313 106.7043 445 0.0000 3.937080 107.1334 446 0.0000 3.953628 107.5837 447 0.0000 3.991064 108.6024 448 0.0000 4.022818 109.4664 449 0.0000 4.040552 109.9490 450 0.0000 4.054079 110.3171 451 0.0000 4.064432 110.5988 452 0.0000 4.079331 111.0042 453 0.0000 4.092963 111.3752 454 0.0000 4.099466 111.5521 455 0.0000 4.115488 111.9881 456 0.0000 4.145714 112.8106 457 0.0000 4.155859 113.0867 458 0.0000 4.158769 113.1659 459 0.0000 4.182869 113.8216 460 0.0000 4.192151 114.0742 461 0.0000 4.199641 114.2780 462 0.0000 4.205038 114.4249 463 0.0000 4.217507 114.7642 464 0.0000 4.234685 115.2316 465 0.0000 4.248621 115.6108 466 0.0000 4.253690 115.7488 467 0.0000 4.259836 115.9160 468 0.0000 4.277766 116.4039 469 0.0000 4.286890 116.6522 470 0.0000 4.292795 116.8129 471 0.0000 4.318321 117.5075 472 0.0000 4.326936 117.7419 473 0.0000 4.345252 118.2403 474 0.0000 4.356543 118.5476 475 0.0000 4.393793 119.5612 476 0.0000 4.395048 119.5953 477 0.0000 4.432420 120.6123 478 0.0000 4.470055 121.6364 479 0.0000 4.483381 121.9990 480 0.0000 4.542470 123.6069 481 0.0000 4.545604 123.6922 482 0.0000 4.590807 124.9222 483 0.0000 4.599469 125.1579 484 0.0000 4.615025 125.5812 485 0.0000 4.651302 126.5684 486 0.0000 4.663901 126.9112 487 0.0000 4.703532 127.9896 488 0.0000 4.720443 128.4498 489 0.0000 4.756841 129.4402 490 0.0000 4.766733 129.7094 491 0.0000 4.773316 129.8885 492 0.0000 4.847189 131.8987 493 0.0000 4.881528 132.8331 494 0.0000 4.903108 133.4204 495 0.0000 4.918247 133.8323 496 0.0000 4.955822 134.8548 497 0.0000 4.964844 135.1003 498 0.0000 4.982573 135.5827 499 0.0000 5.062862 137.7675 500 0.0000 5.067436 137.8919 501 0.0000 5.106321 138.9501 502 0.0000 5.121619 139.3663 503 0.0000 5.162184 140.4702 504 0.0000 5.208116 141.7200 505 0.0000 5.232472 142.3828 506 0.0000 5.243901 142.6938 507 0.0000 5.261129 143.1626 508 0.0000 5.271593 143.4473 509 0.0000 5.303198 144.3074 510 0.0000 5.359777 145.8469 511 0.0000 5.422677 147.5585 512 0.0000 5.454378 148.4212 513 0.0000 5.492546 149.4598 514 0.0000 5.506657 149.8437 515 0.0000 5.529649 150.4694 516 0.0000 5.625719 153.0836 517 0.0000 5.691565 154.8754 518 0.0000 5.813450 158.1920 519 0.0000 5.902092 160.6041 520 0.0000 5.937055 161.5555 521 0.0000 6.130920 166.8308 522 0.0000 21.997725 598.5885 523 0.0000 22.176269 603.4470 524 0.0000 22.343899 608.0084 525 0.0000 22.430719 610.3709 526 0.0000 22.598614 614.9395 527 0.0000 22.615423 615.3969 528 0.0000 22.662407 616.6754 529 0.0000 22.679356 617.1367 530 0.0000 22.812764 620.7669 531 0.0000 22.846108 621.6742 532 0.0000 22.888108 622.8171 533 0.0000 22.900002 623.1407 534 0.0000 23.354201 635.5001 535 0.0000 23.365172 635.7986 536 0.0000 32.929625 896.0606 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.230655 0.885754 1 H : 0.119453 -0.015800 2 C : 0.066692 -0.052409 3 C : 0.069864 -0.056531 4 C : 0.167680 0.036619 5 C : -0.330979 -0.004652 6 C : -0.112920 0.031518 7 C : -0.137263 -0.007092 8 C : -0.254437 0.040125 9 C : -0.261615 0.038547 10 C : -0.138273 -0.005147 11 C : -0.121808 0.028989 12 C : -0.317713 -0.003010 13 C : 0.140700 0.037838 14 H : 0.145359 0.001662 15 H : 0.135620 -0.002043 16 H : 0.127755 0.000753 17 H : 0.141428 0.003072 18 H : 0.134068 -0.001930 19 H : 0.138649 0.001817 20 H : 0.145985 0.002604 21 H : 0.129329 0.000612 22 N : 0.128678 0.036704 23 C : -0.366727 -0.002049 24 H : 0.170665 0.000297 25 H : 0.161865 0.001790 26 H : 0.148600 0.001960 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.246259 s : 3.246259 pz : 0.964585 p : 2.898730 px : 0.894076 py : 1.040069 dz2 : 0.020394 d : 0.080264 dxz : 0.016311 dyz : 0.007946 dx2y2 : 0.017357 dxy : 0.018257 f0 : 0.000911 f : 0.005402 f+1 : 0.000506 f-1 : 0.000329 f+2 : 0.000528 f-2 : 0.000741 f+3 : 0.001449 f-3 : 0.000937 1 H s : 0.857493 s : 0.857493 pz : 0.012906 p : 0.023054 px : 0.004453 py : 0.005694 2 C s : 3.281962 s : 3.281962 pz : 0.931267 p : 2.502104 px : 0.794277 py : 0.776560 dz2 : 0.012155 d : 0.139435 dxz : 0.020540 dyz : 0.024602 dx2y2 : 0.039749 dxy : 0.042389 f0 : 0.001304 f : 0.009807 f+1 : 0.001206 f-1 : 0.000729 f+2 : 0.001293 f-2 : 0.000912 f+3 : 0.003037 f-3 : 0.001325 3 C s : 3.299858 s : 3.299858 pz : 0.925842 p : 2.477814 px : 0.773023 py : 0.778949 dz2 : 0.012782 d : 0.142624 dxz : 0.021084 dyz : 0.024673 dx2y2 : 0.040104 dxy : 0.043980 f0 : 0.001283 f : 0.009839 f+1 : 0.001208 f-1 : 0.000743 f+2 : 0.001290 f-2 : 0.000935 f+3 : 0.003068 f-3 : 0.001313 4 C s : 3.010686 s : 3.010686 pz : 0.947241 p : 2.644481 px : 0.832339 py : 0.864902 dz2 : 0.009884 d : 0.164707 dxz : 0.036755 dyz : 0.029173 dx2y2 : 0.040661 dxy : 0.048235 f0 : 0.001658 f : 0.012445 f+1 : 0.001389 f-1 : 0.000878 f+2 : 0.001446 f-2 : 0.001652 f+3 : 0.003650 f-3 : 0.001772 5 C s : 3.337187 s : 3.337187 pz : 1.004824 p : 2.894962 px : 0.927354 py : 0.962783 dz2 : 0.009937 d : 0.091449 dxz : 0.020766 dyz : 0.006611 dx2y2 : 0.034528 dxy : 0.019608 f0 : 0.001007 f : 0.007381 f+1 : 0.001174 f-1 : 0.000785 f+2 : 0.000483 f-2 : 0.001006 f+3 : 0.001850 f-3 : 0.001075 6 C s : 3.114662 s : 3.114662 pz : 0.960391 p : 2.895318 px : 0.974421 py : 0.960506 dz2 : 0.005496 d : 0.095636 dxz : 0.009187 dyz : 0.022398 dx2y2 : 0.028949 dxy : 0.029606 f0 : 0.001241 f : 0.007304 f+1 : 0.000896 f-1 : 0.000592 f+2 : 0.000985 f-2 : 0.000657 f+3 : 0.002032 f-3 : 0.000900 7 C s : 3.163523 s : 3.163523 pz : 0.982364 p : 2.870508 px : 0.940630 py : 0.947514 dz2 : 0.006092 d : 0.095990 dxz : 0.010749 dyz : 0.018117 dx2y2 : 0.023803 dxy : 0.037229 f0 : 0.001242 f : 0.007241 f+1 : 0.000951 f-1 : 0.000509 f+2 : 0.001107 f-2 : 0.000448 f+3 : 0.002100 f-3 : 0.000883 8 C s : 3.301933 s : 3.301933 pz : 0.987156 p : 2.845552 px : 0.924659 py : 0.933736 dz2 : 0.009527 d : 0.099586 dxz : 0.021722 dyz : 0.006321 dx2y2 : 0.042430 dxy : 0.019586 f0 : 0.000966 f : 0.007365 f+1 : 0.001079 f-1 : 0.000805 f+2 : 0.000469 f-2 : 0.001048 f+3 : 0.002012 f-3 : 0.000987 9 C s : 3.273263 s : 3.273263 pz : 0.988036 p : 2.882051 px : 0.935162 py : 0.958853 dz2 : 0.009198 d : 0.098955 dxz : 0.022036 dyz : 0.006191 dx2y2 : 0.042439 dxy : 0.019091 f0 : 0.000976 f : 0.007347 f+1 : 0.001100 f-1 : 0.000795 f+2 : 0.000471 f-2 : 0.001065 f+3 : 0.001897 f-3 : 0.001043 10 C s : 3.126155 s : 3.126155 pz : 0.984135 p : 2.909497 px : 0.967661 py : 0.957701 dz2 : 0.005479 d : 0.095375 dxz : 0.008837 dyz : 0.020192 dx2y2 : 0.030132 dxy : 0.030734 f0 : 0.001258 f : 0.007246 f+1 : 0.000876 f-1 : 0.000602 f+2 : 0.000955 f-2 : 0.000614 f+3 : 0.002056 f-3 : 0.000884 11 C s : 3.157133 s : 3.157133 pz : 0.963160 p : 2.860426 px : 0.943346 py : 0.953920 dz2 : 0.006146 d : 0.096924 dxz : 0.011665 dyz : 0.019698 dx2y2 : 0.022468 dxy : 0.036947 f0 : 0.001237 f : 0.007325 f+1 : 0.000973 f-1 : 0.000506 f+2 : 0.001161 f-2 : 0.000460 f+3 : 0.002104 f-3 : 0.000884 12 C s : 3.353561 s : 3.353561 pz : 1.006126 p : 2.863610 px : 0.905555 py : 0.951929 dz2 : 0.009848 d : 0.093162 dxz : 0.020693 dyz : 0.006769 dx2y2 : 0.034745 dxy : 0.021108 f0 : 0.001019 f : 0.007380 f+1 : 0.001128 f-1 : 0.000801 f+2 : 0.000445 f-2 : 0.001013 f+3 : 0.001957 f-3 : 0.001019 13 C s : 3.005395 s : 3.005395 pz : 0.956700 p : 2.675970 px : 0.826510 py : 0.892761 dz2 : 0.009309 d : 0.165499 dxz : 0.037855 dyz : 0.027278 dx2y2 : 0.045027 dxy : 0.046029 f0 : 0.001680 f : 0.012436 f+1 : 0.001403 f-1 : 0.000804 f+2 : 0.001788 f-2 : 0.001298 f+3 : 0.003658 f-3 : 0.001805 14 H s : 0.831972 s : 0.831972 pz : 0.005090 p : 0.022669 px : 0.004051 py : 0.013529 15 H s : 0.842271 s : 0.842271 pz : 0.005319 p : 0.022109 px : 0.011223 py : 0.005567 16 H s : 0.850277 s : 0.850277 pz : 0.005485 p : 0.021968 px : 0.009555 py : 0.006927 17 H s : 0.836973 s : 0.836973 pz : 0.004808 p : 0.021599 px : 0.003824 py : 0.012967 18 H s : 0.844051 s : 0.844051 pz : 0.005242 p : 0.021881 px : 0.009628 py : 0.007011 19 H s : 0.838914 s : 0.838914 pz : 0.005142 p : 0.022437 px : 0.004041 py : 0.013254 20 H s : 0.832256 s : 0.832256 pz : 0.004808 p : 0.021758 px : 0.003846 py : 0.013105 21 H s : 0.848468 s : 0.848468 pz : 0.005558 p : 0.022203 px : 0.011128 py : 0.005517 22 N s : 3.346253 s : 3.346253 pz : 1.510262 p : 3.434161 px : 0.915848 py : 1.008051 dz2 : 0.006858 d : 0.086523 dxz : 0.014797 dyz : 0.012894 dx2y2 : 0.025317 dxy : 0.026658 f0 : 0.000676 f : 0.004385 f+1 : 0.000581 f-1 : 0.000583 f+2 : 0.000449 f-2 : 0.000481 f+3 : 0.000979 f-3 : 0.000636 23 C s : 3.255417 s : 3.255417 pz : 1.075085 p : 3.017633 px : 1.127145 py : 0.815403 dz2 : 0.010245 d : 0.087632 dxz : 0.011242 dyz : 0.031973 dx2y2 : 0.014906 dxy : 0.019266 f0 : 0.000490 f : 0.006045 f+1 : 0.000560 f-1 : 0.001195 f+2 : 0.001413 f-2 : 0.000314 f+3 : 0.000931 f-3 : 0.001143 24 H s : 0.807935 s : 0.807935 pz : 0.005504 p : 0.021400 px : 0.010248 py : 0.005648 25 H s : 0.818034 s : 0.818034 pz : 0.009282 p : 0.020101 px : 0.007393 py : 0.003426 26 H s : 0.831270 s : 0.831270 pz : 0.008605 p : 0.020131 px : 0.005577 py : 0.005948 SPIN 0 C s : 0.104192 s : 0.104192 pz : 0.160529 p : 0.782165 px : 0.042783 py : 0.578853 dz2 : -0.001393 d : -0.000006 dxz : 0.001557 dyz : -0.001606 dx2y2 : 0.001459 dxy : -0.000022 f0 : 0.000015 f : -0.000597 f+1 : 0.000027 f-1 : -0.000099 f+2 : -0.000094 f-2 : -0.000179 f+3 : -0.000039 f-3 : -0.000228 1 H s : -0.019171 s : -0.019171 pz : 0.000086 p : 0.003371 px : 0.000041 py : 0.003244 2 C s : -0.002822 s : -0.002822 pz : -0.013982 p : -0.063969 px : -0.022923 py : -0.027063 dz2 : 0.001673 d : 0.013523 dxz : 0.003935 dyz : 0.000229 dx2y2 : 0.002735 dxy : 0.004952 f0 : 0.000019 f : 0.000859 f+1 : 0.000022 f-1 : 0.000028 f+2 : 0.000238 f-2 : 0.000044 f+3 : 0.000406 f-3 : 0.000102 3 C s : 0.000049 s : 0.000049 pz : -0.012668 p : -0.071933 px : -0.025925 py : -0.033340 dz2 : 0.001692 d : 0.014500 dxz : 0.003739 dyz : 0.000466 dx2y2 : 0.006111 dxy : 0.002493 f0 : 0.000017 f : 0.000853 f+1 : 0.000019 f-1 : 0.000038 f+2 : 0.000164 f-2 : 0.000117 f+3 : 0.000453 f-3 : 0.000045 4 C s : 0.001228 s : 0.001228 pz : 0.015148 p : 0.035071 px : 0.010173 py : 0.009749 dz2 : -0.000098 d : 0.000351 dxz : 0.001319 dyz : -0.000599 dx2y2 : 0.000010 dxy : -0.000281 f0 : -0.000025 f : -0.000031 f+1 : -0.000020 f-1 : -0.000000 f+2 : -0.000017 f-2 : 0.000007 f+3 : -0.000001 f-3 : 0.000026 5 C s : -0.002466 s : -0.002466 pz : -0.006908 p : -0.004005 px : 0.002241 py : 0.000662 dz2 : 0.000175 d : 0.001700 dxz : 0.000605 dyz : -0.000011 dx2y2 : 0.000570 dxy : 0.000361 f0 : 0.000006 f : 0.000118 f+1 : 0.000009 f-1 : 0.000021 f+2 : 0.000005 f-2 : 0.000042 f+3 : 0.000027 f-3 : 0.000009 6 C s : 0.001087 s : 0.001087 pz : 0.024119 p : 0.030244 px : 0.005000 py : 0.001125 dz2 : -0.000071 d : 0.000244 dxz : 0.000110 dyz : -0.000039 dx2y2 : 0.000167 dxy : 0.000076 f0 : -0.000027 f : -0.000057 f+1 : -0.000020 f-1 : -0.000016 f+2 : -0.000000 f-2 : -0.000005 f+3 : 0.000012 f-3 : -0.000001 7 C s : -0.000188 s : -0.000188 pz : -0.005570 p : -0.008449 px : -0.001328 py : -0.001551 dz2 : 0.000173 d : 0.001469 dxz : 0.000343 dyz : 0.000582 dx2y2 : 0.000362 dxy : 0.000009 f0 : 0.000008 f : 0.000076 f+1 : 0.000005 f-1 : 0.000002 f+2 : 0.000040 f-2 : 0.000003 f+3 : 0.000018 f-3 : 0.000001 8 C s : 0.008935 s : 0.008935 pz : 0.022313 p : 0.031123 px : 0.014878 py : -0.006067 dz2 : -0.000278 d : 0.000102 dxz : 0.000114 dyz : -0.000006 dx2y2 : -0.000049 dxy : 0.000322 f0 : -0.000011 f : -0.000036 f+1 : -0.000024 f-1 : -0.000006 f+2 : 0.000003 f-2 : -0.000009 f+3 : -0.000005 f-3 : 0.000018 9 C s : 0.007236 s : 0.007236 pz : 0.021304 p : 0.031385 px : 0.015607 py : -0.005526 dz2 : -0.000266 d : -0.000044 dxz : 0.000168 dyz : -0.000001 dx2y2 : -0.000052 dxy : 0.000107 f0 : -0.000010 f : -0.000029 f+1 : -0.000022 f-1 : -0.000007 f+2 : -0.000000 f-2 : -0.000006 f+3 : -0.000007 f-3 : 0.000023 10 C s : -0.000064 s : -0.000064 pz : -0.004442 p : -0.006504 px : -0.000600 py : -0.001463 dz2 : 0.000127 d : 0.001351 dxz : 0.000219 dyz : 0.000725 dx2y2 : 0.000239 dxy : 0.000041 f0 : 0.000007 f : 0.000071 f+1 : 0.000002 f-1 : 0.000002 f+2 : 0.000030 f-2 : 0.000012 f+3 : 0.000016 f-3 : 0.000002 11 C s : 0.000797 s : 0.000797 pz : 0.022918 p : 0.027916 px : 0.004037 py : 0.000962 dz2 : -0.000063 d : 0.000327 dxz : 0.000123 dyz : -0.000056 dx2y2 : 0.000212 dxy : 0.000111 f0 : -0.000025 f : -0.000051 f+1 : -0.000021 f-1 : -0.000014 f+2 : 0.000001 f-2 : -0.000004 f+3 : 0.000013 f-3 : -0.000002 12 C s : -0.001983 s : -0.001983 pz : -0.006182 p : -0.002613 px : 0.002237 py : 0.001332 dz2 : 0.000138 d : 0.001472 dxz : 0.000537 dyz : 0.000027 dx2y2 : 0.000655 dxy : 0.000116 f0 : 0.000006 f : 0.000114 f+1 : 0.000007 f-1 : 0.000018 f+2 : 0.000016 f-2 : 0.000032 f+3 : 0.000013 f-3 : 0.000022 13 C s : 0.002694 s : 0.002694 pz : 0.014820 p : 0.034939 px : 0.009000 py : 0.011120 dz2 : -0.000100 d : 0.000237 dxz : 0.001412 dyz : -0.000673 dx2y2 : -0.000297 dxy : -0.000105 f0 : -0.000024 f : -0.000031 f+1 : -0.000021 f-1 : 0.000000 f+2 : -0.000015 f-2 : 0.000007 f+3 : 0.000019 f-3 : 0.000003 14 H s : 0.001685 s : 0.001685 pz : -0.000036 p : -0.000023 px : 0.000023 py : -0.000009 15 H s : -0.002224 s : -0.002224 pz : 0.000157 p : 0.000182 px : 0.000023 py : 0.000002 16 H s : 0.000786 s : 0.000786 pz : -0.000025 p : -0.000034 px : -0.000004 py : -0.000005 17 H s : 0.002845 s : 0.002845 pz : 0.000134 p : 0.000226 px : -0.000003 py : 0.000095 18 H s : -0.002099 s : -0.002099 pz : 0.000147 p : 0.000169 px : 0.000021 py : 0.000001 19 H s : 0.001840 s : 0.001840 pz : -0.000032 p : -0.000022 px : 0.000019 py : -0.000010 20 H s : 0.002373 s : 0.002373 pz : 0.000123 p : 0.000231 px : 0.000008 py : 0.000101 21 H s : 0.000637 s : 0.000637 pz : -0.000017 p : -0.000024 px : -0.000003 py : -0.000004 22 N s : 0.001347 s : 0.001347 pz : 0.030254 p : 0.035102 px : 0.000529 py : 0.004319 dz2 : 0.000038 d : 0.000273 dxz : 0.000110 dyz : 0.000019 dx2y2 : 0.000036 dxy : 0.000069 f0 : -0.000019 f : -0.000017 f+1 : -0.000008 f-1 : -0.000012 f+2 : 0.000005 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000012 23 C s : -0.000310 s : -0.000310 pz : -0.000946 p : -0.002488 px : -0.000263 py : -0.001279 dz2 : 0.000061 d : 0.000693 dxz : 0.000061 dyz : 0.000525 dx2y2 : 0.000062 dxy : -0.000016 f0 : 0.000006 f : 0.000055 f+1 : 0.000001 f-1 : 0.000019 f+2 : 0.000027 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000002 24 H s : 0.000308 s : 0.000308 pz : -0.000002 p : -0.000010 px : -0.000004 py : -0.000003 25 H s : 0.001803 s : 0.001803 pz : -0.000003 p : -0.000013 px : -0.000007 py : -0.000004 26 H s : 0.001970 s : 0.001970 pz : -0.000005 p : -0.000010 px : 0.000004 py : -0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.052308 0.676126 1 H : 0.162812 0.010323 2 C : -0.136236 0.047834 3 C : -0.137371 0.048620 4 C : -0.131792 0.033486 5 C : -0.134267 0.004407 6 C : -0.150739 0.022854 7 C : -0.163843 0.001780 8 C : -0.121337 0.028768 9 C : -0.121918 0.027365 10 C : -0.164898 0.002519 11 C : -0.150885 0.021482 12 C : -0.134999 0.004836 13 C : -0.130729 0.033758 14 H : 0.160867 0.000909 15 H : 0.154122 -0.000069 16 H : 0.151633 0.000093 17 H : 0.158031 0.001032 18 H : 0.154379 -0.000068 19 H : 0.159428 0.000968 20 H : 0.158079 0.001011 21 H : 0.151319 0.000085 22 N : 0.223285 0.028367 23 C : -0.299495 0.001394 24 H : 0.136269 0.000069 25 H : 0.133838 0.000867 26 H : 0.126756 0.001185 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.826236 s : 2.826236 pz : 0.966033 p : 2.866652 px : 0.974110 py : 0.926509 dz2 : 0.081131 d : 0.323726 dxz : 0.061685 dyz : 0.023611 dx2y2 : 0.078144 dxy : 0.079154 f0 : 0.005560 f : 0.035694 f+1 : 0.004019 f-1 : 0.001583 f+2 : 0.002911 f-2 : 0.006145 f+3 : 0.008772 f-3 : 0.006704 1 H s : 0.772445 s : 0.772445 pz : 0.036298 p : 0.064742 px : 0.012517 py : 0.015927 2 C s : 2.702417 s : 2.702417 pz : 0.868326 p : 2.852386 px : 0.974225 py : 1.009835 dz2 : 0.047160 d : 0.523457 dxz : 0.070175 dyz : 0.083096 dx2y2 : 0.159808 dxy : 0.163218 f0 : 0.004149 f : 0.057976 f+1 : 0.004945 f-1 : 0.004967 f+2 : 0.008157 f-2 : 0.006378 f+3 : 0.019395 f-3 : 0.009986 3 C s : 2.702299 s : 2.702299 pz : 0.870576 p : 2.853891 px : 0.981097 py : 1.002218 dz2 : 0.047694 d : 0.523219 dxz : 0.071436 dyz : 0.081819 dx2y2 : 0.157140 dxy : 0.165131 f0 : 0.004161 f : 0.057962 f+1 : 0.004977 f-1 : 0.004973 f+2 : 0.008547 f-2 : 0.006012 f+3 : 0.019631 f-3 : 0.009660 4 C s : 2.697128 s : 2.697128 pz : 0.871866 p : 2.771789 px : 0.919172 py : 0.980752 dz2 : 0.050479 d : 0.591764 dxz : 0.104729 dyz : 0.091472 dx2y2 : 0.156697 dxy : 0.188386 f0 : 0.004835 f : 0.071111 f+1 : 0.005954 f-1 : 0.005492 f+2 : 0.009573 f-2 : 0.010461 f+3 : 0.022590 f-3 : 0.012207 5 C s : 2.755186 s : 2.755186 pz : 0.925957 p : 2.953779 px : 1.034813 py : 0.993009 dz2 : 0.037520 d : 0.381731 dxz : 0.076313 dyz : 0.020124 dx2y2 : 0.151720 dxy : 0.096055 f0 : 0.003249 f : 0.043572 f+1 : 0.004512 f-1 : 0.003735 f+2 : 0.003415 f-2 : 0.007448 f+3 : 0.012943 f-3 : 0.008271 6 C s : 2.763258 s : 2.763258 pz : 0.892470 p : 2.945184 px : 0.994614 py : 1.058100 dz2 : 0.028025 d : 0.397986 dxz : 0.030477 dyz : 0.079001 dx2y2 : 0.122096 dxy : 0.138387 f0 : 0.003505 f : 0.044311 f+1 : 0.003217 f-1 : 0.004236 f+2 : 0.006203 f-2 : 0.004426 f+3 : 0.014543 f-3 : 0.008180 7 C s : 2.762683 s : 2.762683 pz : 0.911472 p : 2.963988 px : 1.009011 py : 1.043504 dz2 : 0.028043 d : 0.393099 dxz : 0.038671 dyz : 0.064963 dx2y2 : 0.106294 dxy : 0.155128 f0 : 0.003545 f : 0.044072 f+1 : 0.003650 f-1 : 0.003789 f+2 : 0.007557 f-2 : 0.002766 f+3 : 0.014795 f-3 : 0.007970 8 C s : 2.757933 s : 2.757933 pz : 0.899643 p : 2.927554 px : 1.039123 py : 0.988789 dz2 : 0.038149 d : 0.392281 dxz : 0.079918 dyz : 0.019240 dx2y2 : 0.156167 dxy : 0.098807 f0 : 0.003037 f : 0.043569 f+1 : 0.004268 f-1 : 0.003771 f+2 : 0.003273 f-2 : 0.007652 f+3 : 0.013550 f-3 : 0.008018 9 C s : 2.757796 s : 2.757796 pz : 0.899460 p : 2.927866 px : 1.035756 py : 0.992650 dz2 : 0.038266 d : 0.392659 dxz : 0.080244 dyz : 0.019248 dx2y2 : 0.157399 dxy : 0.097502 f0 : 0.003047 f : 0.043597 f+1 : 0.004269 f-1 : 0.003759 f+2 : 0.003263 f-2 : 0.007680 f+3 : 0.013360 f-3 : 0.008218 10 C s : 2.762201 s : 2.762201 pz : 0.912171 p : 2.965222 px : 0.997207 py : 1.055844 dz2 : 0.027339 d : 0.393393 dxz : 0.030966 dyz : 0.073386 dx2y2 : 0.124046 dxy : 0.137656 f0 : 0.003563 f : 0.044082 f+1 : 0.003136 f-1 : 0.004276 f+2 : 0.006009 f-2 : 0.004277 f+3 : 0.014625 f-3 : 0.008196 11 C s : 2.763726 s : 2.763726 pz : 0.892405 p : 2.944812 px : 1.006102 py : 1.046305 dz2 : 0.028813 d : 0.398017 dxz : 0.039184 dyz : 0.069471 dx2y2 : 0.105087 dxy : 0.155460 f0 : 0.003475 f : 0.044330 f+1 : 0.003730 f-1 : 0.003747 f+2 : 0.007855 f-2 : 0.002811 f+3 : 0.014763 f-3 : 0.007950 12 C s : 2.755950 s : 2.755950 pz : 0.926024 p : 2.953727 px : 1.039060 py : 0.988642 dz2 : 0.037002 d : 0.381797 dxz : 0.075918 dyz : 0.020278 dx2y2 : 0.147106 dxy : 0.101493 f0 : 0.003241 f : 0.043525 f+1 : 0.004488 f-1 : 0.003729 f+2 : 0.003239 f-2 : 0.007554 f+3 : 0.013142 f-3 : 0.008132 13 C s : 2.698698 s : 2.698698 pz : 0.870354 p : 2.769732 px : 0.887703 py : 1.011676 dz2 : 0.049368 d : 0.591635 dxz : 0.109973 dyz : 0.086578 dx2y2 : 0.169694 dxy : 0.176022 f0 : 0.004763 f : 0.070664 f+1 : 0.006107 f-1 : 0.005206 f+2 : 0.011040 f-2 : 0.008802 f+3 : 0.022138 f-3 : 0.012609 14 H s : 0.776875 s : 0.776875 pz : 0.014253 p : 0.062259 px : 0.011526 py : 0.036480 15 H s : 0.785566 s : 0.785566 pz : 0.014717 p : 0.060312 px : 0.030062 py : 0.015533 16 H s : 0.787719 s : 0.787719 pz : 0.015219 p : 0.060648 px : 0.026163 py : 0.019266 17 H s : 0.781634 s : 0.781634 pz : 0.013443 p : 0.060335 px : 0.011057 py : 0.035836 18 H s : 0.785261 s : 0.785261 pz : 0.014557 p : 0.060360 px : 0.026322 py : 0.019482 19 H s : 0.778385 s : 0.778385 pz : 0.014354 p : 0.062187 px : 0.011565 py : 0.036268 20 H s : 0.781615 s : 0.781615 pz : 0.013433 p : 0.060306 px : 0.010957 py : 0.035916 21 H s : 0.788071 s : 0.788071 pz : 0.015366 p : 0.060610 px : 0.029846 py : 0.015398 22 N s : 2.894828 s : 2.894828 pz : 1.369611 p : 3.596579 px : 1.090879 py : 1.136089 dz2 : 0.019491 d : 0.268535 dxz : 0.040591 dyz : 0.037486 dx2y2 : 0.083298 dxy : 0.087669 f0 : 0.001779 f : 0.016774 f+1 : 0.001779 f-1 : 0.001796 f+2 : 0.001857 f-2 : 0.002323 f+3 : 0.005065 f-3 : 0.002175 23 C s : 2.846008 s : 2.846008 pz : 1.086505 p : 3.095992 px : 1.104135 py : 0.905353 dz2 : 0.037921 d : 0.319550 dxz : 0.045160 dyz : 0.103316 dx2y2 : 0.067138 dxy : 0.066016 f0 : 0.003818 f : 0.037944 f+1 : 0.002432 f-1 : 0.008127 f+2 : 0.007298 f-2 : 0.002224 f+3 : 0.006431 f-3 : 0.007613 24 H s : 0.800965 s : 0.800965 pz : 0.015543 p : 0.062766 px : 0.032245 py : 0.014978 25 H s : 0.805597 s : 0.805597 pz : 0.028694 p : 0.060565 px : 0.022419 py : 0.009452 26 H s : 0.811831 s : 0.811831 pz : 0.027785 p : 0.061413 px : 0.017034 py : 0.016594 SPIN 0 C s : 0.063894 s : 0.063894 pz : 0.125484 p : 0.608339 px : 0.019783 py : 0.463073 dz2 : 0.000398 d : 0.003744 dxz : -0.000363 dyz : -0.000686 dx2y2 : 0.006805 dxy : -0.002410 f0 : 0.000641 f : 0.000148 f+1 : -0.000079 f-1 : -0.000074 f+2 : 0.000485 f-2 : -0.000331 f+3 : -0.000040 f-3 : -0.000455 1 H s : -0.001487 s : -0.001487 pz : 0.002150 p : 0.011810 px : 0.000217 py : 0.009444 2 C s : -0.001920 s : -0.001920 pz : -0.011220 p : -0.007611 px : -0.004341 py : 0.007949 dz2 : 0.006771 d : 0.051737 dxz : 0.013619 dyz : 0.000757 dx2y2 : 0.009557 dxy : 0.021033 f0 : 0.000133 f : 0.005628 f+1 : 0.000437 f-1 : 0.000230 f+2 : 0.001388 f-2 : 0.000274 f+3 : 0.002272 f-3 : 0.000896 3 C s : -0.001868 s : -0.001868 pz : -0.010343 p : -0.006673 px : -0.004586 py : 0.008256 dz2 : 0.006828 d : 0.051518 dxz : 0.012824 dyz : 0.001463 dx2y2 : 0.019437 dxy : 0.010967 f0 : 0.000131 f : 0.005643 f+1 : 0.000340 f-1 : 0.000339 f+2 : 0.000986 f-2 : 0.000700 f+3 : 0.003002 f-3 : 0.000145 4 C s : 0.003066 s : 0.003066 pz : 0.015737 p : 0.026553 px : 0.001504 py : 0.009312 dz2 : -0.000088 d : 0.003868 dxz : 0.003598 dyz : -0.001614 dx2y2 : 0.000016 dxy : 0.001956 f0 : -0.000015 f : -0.000000 f+1 : 0.000007 f-1 : 0.000016 f+2 : -0.000125 f-2 : 0.000106 f+3 : -0.000018 f-3 : 0.000030 5 C s : 0.000334 s : 0.000334 pz : -0.003963 p : -0.001805 px : 0.001740 py : 0.000417 dz2 : 0.000320 d : 0.005271 dxz : 0.002960 dyz : 0.000184 dx2y2 : 0.001113 dxy : 0.000695 f0 : 0.000030 f : 0.000607 f+1 : 0.000034 f-1 : 0.000089 f+2 : 0.000011 f-2 : 0.000354 f+3 : 0.000060 f-3 : 0.000029 6 C s : 0.000540 s : 0.000540 pz : 0.019784 p : 0.022348 px : 0.002105 py : 0.000460 dz2 : 0.000016 d : 0.000072 dxz : 0.000174 dyz : -0.000573 dx2y2 : 0.000401 dxy : 0.000053 f0 : -0.000056 f : -0.000106 f+1 : -0.000008 f-1 : -0.000023 f+2 : -0.000047 f-2 : -0.000024 f+3 : 0.000054 f-3 : -0.000001 7 C s : -0.000069 s : -0.000069 pz : -0.003897 p : -0.003819 px : 0.000592 py : -0.000515 dz2 : 0.000802 d : 0.005133 dxz : 0.001311 dyz : 0.002157 dx2y2 : 0.000660 dxy : 0.000203 f0 : 0.000037 f : 0.000535 f+1 : 0.000082 f-1 : 0.000012 f+2 : 0.000255 f-2 : 0.000041 f+3 : 0.000087 f-3 : 0.000022 8 C s : 0.002754 s : 0.002754 pz : 0.015690 p : 0.028230 px : 0.011302 py : 0.001238 dz2 : -0.000624 d : -0.001949 dxz : -0.000004 dyz : -0.000231 dx2y2 : -0.001340 dxy : 0.000250 f0 : -0.000030 f : -0.000267 f+1 : -0.000073 f-1 : -0.000019 f+2 : 0.000004 f-2 : -0.000050 f+3 : -0.000115 f-3 : 0.000016 9 C s : 0.002662 s : 0.002662 pz : 0.014463 p : 0.026648 px : 0.010489 py : 0.001696 dz2 : -0.000618 d : -0.001704 dxz : 0.000006 dyz : -0.000069 dx2y2 : -0.000771 dxy : -0.000252 f0 : -0.000026 f : -0.000240 f+1 : -0.000085 f-1 : -0.000003 f+2 : -0.000035 f-2 : 0.000003 f+3 : -0.000101 f-3 : 0.000006 10 C s : -0.000035 s : -0.000035 pz : -0.002993 p : -0.002723 px : 0.000753 py : -0.000483 dz2 : 0.000680 d : 0.004784 dxz : 0.000740 dyz : 0.002534 dx2y2 : 0.000422 dxy : 0.000407 f0 : 0.000034 f : 0.000494 f+1 : 0.000061 f-1 : 0.000024 f+2 : 0.000171 f-2 : 0.000104 f+3 : 0.000044 f-3 : 0.000056 11 C s : 0.000493 s : 0.000493 pz : 0.018489 p : 0.020811 px : 0.001926 py : 0.000396 dz2 : 0.000037 d : 0.000258 dxz : 0.000283 dyz : -0.000533 dx2y2 : 0.000550 dxy : -0.000079 f0 : -0.000052 f : -0.000080 f+1 : -0.000007 f-1 : -0.000019 f+2 : -0.000041 f-2 : -0.000016 f+3 : 0.000071 f-3 : -0.000016 12 C s : 0.000403 s : 0.000403 pz : -0.003342 p : -0.001137 px : 0.001417 py : 0.000788 dz2 : 0.000244 d : 0.004975 dxz : 0.002765 dyz : 0.000283 dx2y2 : 0.001432 dxy : 0.000252 f0 : 0.000028 f : 0.000594 f+1 : 0.000039 f-1 : 0.000078 f+2 : 0.000069 f-2 : 0.000290 f+3 : 0.000038 f-3 : 0.000050 13 C s : 0.003204 s : 0.003204 pz : 0.015419 p : 0.026291 px : 0.001351 py : 0.009521 dz2 : -0.000084 d : 0.004250 dxz : 0.004028 dyz : -0.001863 dx2y2 : -0.000226 dxy : 0.002395 f0 : -0.000013 f : 0.000013 f+1 : 0.000019 f-1 : 0.000000 f+2 : -0.000074 f-2 : 0.000072 f+3 : 0.000024 f-3 : -0.000015 14 H s : 0.000977 s : 0.000977 pz : -0.000100 p : -0.000067 px : 0.000067 py : -0.000034 15 H s : -0.000720 s : -0.000720 pz : 0.000502 p : 0.000651 px : 0.000124 py : 0.000024 16 H s : 0.000176 s : 0.000176 pz : -0.000083 p : -0.000082 px : 0.000013 py : -0.000012 17 H s : 0.000283 s : 0.000283 pz : 0.000369 p : 0.000749 px : 0.000008 py : 0.000372 18 H s : -0.000677 s : -0.000677 pz : 0.000469 p : 0.000609 px : 0.000105 py : 0.000035 19 H s : 0.001021 s : 0.001021 pz : -0.000087 p : -0.000053 px : 0.000043 py : -0.000009 20 H s : 0.000303 s : 0.000303 pz : 0.000332 p : 0.000708 px : 0.000051 py : 0.000324 21 H s : 0.000136 s : 0.000136 pz : -0.000060 p : -0.000051 px : 0.000017 py : -0.000008 22 N s : 0.000711 s : 0.000711 pz : 0.025774 p : 0.027131 px : -0.000081 py : 0.001438 dz2 : 0.000228 d : 0.000343 dxz : 0.000176 dyz : 0.000050 dx2y2 : -0.000097 dxy : -0.000014 f0 : 0.000067 f : 0.000182 f+1 : -0.000002 f-1 : 0.000031 f+2 : 0.000044 f-2 : 0.000011 f+3 : 0.000002 f-3 : 0.000030 23 C s : -0.000190 s : -0.000190 pz : -0.000298 p : -0.001370 px : -0.000150 py : -0.000921 dz2 : 0.000058 d : 0.002589 dxz : 0.000293 dyz : 0.001971 dx2y2 : 0.000271 dxy : -0.000004 f0 : 0.000048 f : 0.000365 f+1 : 0.000002 f-1 : 0.000119 f+2 : 0.000171 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000020 24 H s : 0.000093 s : 0.000093 pz : -0.000002 p : -0.000023 px : -0.000003 py : -0.000018 25 H s : 0.000905 s : 0.000905 pz : -0.000014 p : -0.000038 px : -0.000011 py : -0.000013 26 H s : 0.001232 s : 0.001232 pz : -0.000021 p : -0.000048 px : -0.000005 py : -0.000021 ***************************** * 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 6.2307 6.0000 -0.2307 3.9044 3.3081 0.5963 1 H 0.8805 1.0000 0.1195 0.9667 0.9657 0.0011 2 C 5.9333 6.0000 0.0667 3.7587 3.7567 0.0021 3 C 5.9301 6.0000 0.0699 3.7464 3.7445 0.0019 4 C 5.8323 6.0000 0.1677 3.8005 3.7985 0.0020 5 C 6.3310 6.0000 -0.3310 3.9625 3.9623 0.0001 6 C 6.1129 6.0000 -0.1129 3.9099 3.9091 0.0008 7 C 6.1373 6.0000 -0.1373 3.9160 3.9159 0.0001 8 C 6.2544 6.0000 -0.2544 3.8862 3.8849 0.0013 9 C 6.2616 6.0000 -0.2616 3.9257 3.9245 0.0012 10 C 6.1383 6.0000 -0.1383 3.9191 3.9190 0.0001 11 C 6.1218 6.0000 -0.1218 3.9280 3.9273 0.0007 12 C 6.3177 6.0000 -0.3177 3.9186 3.9184 0.0001 13 C 5.8593 6.0000 0.1407 3.8229 3.8208 0.0020 14 H 0.8546 1.0000 0.1454 0.9745 0.9745 0.0000 15 H 0.8644 1.0000 0.1356 0.9598 0.9598 0.0000 16 H 0.8722 1.0000 0.1278 0.9609 0.9609 0.0000 17 H 0.8586 1.0000 0.1414 0.9655 0.9655 0.0000 18 H 0.8659 1.0000 0.1341 0.9613 0.9613 0.0000 19 H 0.8614 1.0000 0.1386 0.9793 0.9793 0.0000 20 H 0.8540 1.0000 0.1460 0.9643 0.9643 0.0000 21 H 0.8707 1.0000 0.1293 0.9592 0.9592 0.0000 22 N 6.8713 7.0000 0.1287 3.2083 3.2073 0.0010 23 C 6.3667 6.0000 -0.3667 3.8918 3.8918 0.0000 24 H 0.8293 1.0000 0.1707 0.9587 0.9587 0.0000 25 H 0.8381 1.0000 0.1619 0.9566 0.9566 0.0000 26 H 0.8514 1.0000 0.1486 0.9579 0.9579 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-H ) : 0.9259 B( 0-C , 2-C ) : 1.0717 B( 0-C , 3-C ) : 1.0609 B( 2-C , 4-C ) : 1.2962 B( 2-C , 8-C ) : 1.2816 B( 3-C , 9-C ) : 1.2956 B( 3-C , 13-C ) : 1.2878 B( 4-C , 5-C ) : 1.3148 B( 4-C , 22-N ) : 1.1068 B( 5-C , 6-C ) : 1.4290 B( 5-C , 14-H ) : 0.9862 B( 6-C , 7-C ) : 1.3847 B( 6-C , 15-H ) : 0.9537 B( 7-C , 8-C ) : 1.4076 B( 7-C , 16-H ) : 0.9760 B( 8-C , 17-H ) : 1.0113 B( 9-C , 10-C ) : 1.4259 B( 9-C , 20-H ) : 1.0025 B( 10-C , 11-C ) : 1.3822 B( 10-C , 21-H ) : 0.9636 B( 11-C , 12-C ) : 1.4220 B( 11-C , 18-H ) : 0.9705 B( 12-C , 13-C ) : 1.3049 B( 12-C , 19-H ) : 0.9938 B( 13-C , 22-N ) : 1.1226 B( 22-N , 23-C ) : 0.9551 B( 23-C , 24-H ) : 0.9442 B( 23-C , 25-H ) : 0.9557 B( 23-C , 26-H ) : 0.9466 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 15 sec Total time .... 135.068 sec Sum of individual times .... 134.045 sec ( 99.2%) Fock matrix formation .... 129.390 sec ( 95.8%) Split-RI-J .... 11.440 sec ( 8.8% of F) Chain of spheres X .... 100.989 sec ( 78.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 7.758 sec ( 6.0% of F) Basis function eval. .... 0.989 sec ( 12.7% of XC) Density eval. .... 2.390 sec ( 30.8% of XC) XC-Functional eval. .... 0.098 sec ( 1.3% of XC) XC-Potential eval. .... 3.966 sec ( 51.1% of XC) Diagonalization .... 1.448 sec ( 1.1%) Density matrix formation .... 0.092 sec ( 0.1%) Population analysis .... 0.144 sec ( 0.1%) Initial guess .... 0.557 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 .... 0.929 sec ( 0.7%) Grid generation .... 1.485 sec ( 1.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.302485039418 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.005024862 -0.051341288 0.008853353 2 H : 0.002150340 0.023648830 -0.004773936 3 C : 0.019920952 0.022116324 0.000141720 4 C : -0.015556440 0.024777637 0.000002371 5 C : 0.039375167 -0.026459178 -0.003082723 6 C : -0.003535934 -0.008676881 0.003491551 7 C : 0.003364137 0.000895861 0.002644052 8 C : -0.001346324 0.002224830 -0.000984829 9 C : -0.004527883 -0.001477027 0.002329942 10 C : 0.004527849 -0.002456161 0.002329167 11 C : 0.001730532 0.002546810 -0.000968430 12 C : -0.003534003 0.001203081 0.002982306 13 C : 0.002175802 -0.008537709 0.002822928 14 C : -0.044121880 -0.020554050 -0.003591968 15 H : -0.000775581 0.002133864 -0.000830297 16 H : 0.000732937 -0.000626805 0.000200033 17 H : 0.000201649 -0.000140201 -0.000015868 18 H : 0.000968831 -0.001011215 0.000486831 19 H : -0.000843625 -0.000469354 0.000178251 20 H : 0.001170658 0.002031245 -0.001512208 21 H : -0.001004147 -0.000884363 0.000580546 22 H : -0.000272551 -0.000062934 -0.000082556 23 N : 0.007580472 0.023991689 -0.002035233 24 C : -0.004826261 0.003487990 0.000795432 25 H : -0.005400868 0.010877299 -0.006691303 26 H : 0.002533783 0.000576992 -0.011716294 27 H : 0.004122941 0.002303709 0.009384861 Difference to translation invariance: : -0.0002143077 0.0001189920 0.0009376993 Norm of the cartesian gradient ... 0.1056220363 RMS gradient ... 0.0117357818 MAX gradient ... 0.0513412884 ------- TIMINGS ------- Total SCF gradient time ... 23.342 sec One electron gradient .... 0.266 sec ( 1.1%) Prescreening matrices .... 0.279 sec ( 1.2%) RI-J Coulomb gradient .... 2.060 sec ( 8.8%) COSX gradient .... 12.645 sec ( 54.2%) XC gradient .... 5.449 sec ( 23.3%) CPCM gradient .... 1.891 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.872 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.302485039 Eh Current gradient norm .... 0.105622036 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 .... 0.903779866 Lowest eigenvalues of augmented Hessian: -0.023667794 0.015772660 0.015962881 0.020191444 0.020877094 Length of the computed step .... 0.473564001 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.023668 iter: 1 x= -0.039647 g= 8.402153 f(x)= 0.134263 iter: 2 x= -0.053634 g= 3.430176 f(x)= 0.047975 iter: 3 x= -0.059826 g= 1.928407 f(x)= 0.011941 iter: 4 x= -0.060605 g= 1.556050 f(x)= 0.001213 iter: 5 x= -0.060615 g= 1.516747 f(x)= 0.000015 iter: 6 x= -0.060615 g= 1.516244 f(x)= 0.000000 iter: 7 x= -0.060615 g= 1.516244 f(x)= 0.000000 The output lambda is .... -0.060615 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0536086913 RMS(Int)= 0.0248918260 Iter 1: RMS(Cart)= 0.0014452150 RMS(Int)= 0.0011089548 Iter 2: RMS(Cart)= 0.0001592254 RMS(Int)= 0.0001194872 Iter 3: RMS(Cart)= 0.0000171544 RMS(Int)= 0.0000139537 Iter 4: RMS(Cart)= 0.0000019259 RMS(Int)= 0.0000014548 Iter 5: RMS(Cart)= 0.0000002169 RMS(Int)= 0.0000001748 Iter 6: RMS(Cart)= 0.0000000233 RMS(Int)= 0.0000000178 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0066965994 0.0001000000 NO MAX gradient 0.0431503976 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1156500612 0.0040000000 NO ........................................................ Max(Bonds) 0.0457 Max(Angles) 2.99 Max(Dihed) 6.63 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) 1.0998 0.001892 -0.0025 1.0974 2. B(C 2,C 0) 1.4971 0.021306 -0.0232 1.4738 3. B(C 3,C 0) 1.4967 0.020989 -0.0228 1.4739 4. B(C 4,C 2) 1.3938 -0.007216 0.0057 1.3994 5. B(C 5,C 4) 1.3893 -0.002206 0.0017 1.3910 6. B(C 6,C 5) 1.3845 0.001349 -0.0010 1.3834 7. B(C 7,C 6) 1.3864 -0.001634 0.0012 1.3877 8. B(C 8,C 7) 1.3847 0.000389 -0.0003 1.3844 9. B(C 8,C 2) 1.3891 -0.000613 0.0005 1.3896 10. B(C 9,C 3) 1.3893 -0.000869 0.0007 1.3900 11. B(C 10,C 9) 1.3844 0.000986 -0.0008 1.3837 12. B(C 11,C 10) 1.3865 -0.001765 0.0013 1.3877 13. B(C 12,C 11) 1.3847 0.001541 -0.0012 1.3835 14. B(C 13,C 12) 1.3891 -0.002476 0.0019 1.3910 15. B(C 13,C 3) 1.3937 -0.007347 0.0058 1.3996 16. B(H 14,C 5) 1.0858 0.002042 -0.0025 1.0832 17. B(H 15,C 6) 1.0841 0.000418 -0.0005 1.0836 18. B(H 16,C 7) 1.0840 0.000238 -0.0003 1.0837 19. B(H 17,C 8) 1.0856 0.000921 -0.0011 1.0845 20. B(H 18,C 11) 1.0840 0.000413 -0.0005 1.0835 21. B(H 19,C 12) 1.0856 0.002143 -0.0027 1.0830 22. B(H 20,C 9) 1.0858 0.000978 -0.0012 1.0846 23. B(H 21,C 10) 1.0841 0.000228 -0.0003 1.0838 24. B(N 22,C 13) 1.4552 0.043150 -0.0457 1.4094 25. B(N 22,C 4) 1.4506 0.042805 -0.0447 1.4059 26. B(C 23,N 22) 1.4618 0.018172 -0.0196 1.4422 27. B(H 24,C 23) 1.1038 0.011366 -0.0149 1.0889 28. B(H 25,C 23) 1.1107 0.010937 -0.0147 1.0961 29. B(H 26,C 23) 1.1095 0.009939 -0.0133 1.0962 30. A(C 2,C 0,C 3) 112.92 0.005218 -0.10 112.82 31. A(H 1,C 0,C 3) 108.38 -0.007904 2.99 111.37 32. A(H 1,C 0,C 2) 108.50 -0.007780 2.97 111.47 33. A(C 0,C 2,C 4) 119.12 0.003172 -0.44 118.68 34. A(C 4,C 2,C 8) 119.46 0.001505 -0.16 119.30 35. A(C 0,C 2,C 8) 121.42 -0.004665 0.60 122.01 36. A(C 0,C 3,C 9) 121.44 -0.004030 0.51 121.95 37. A(C 0,C 3,C 13) 119.12 0.002800 -0.38 118.74 38. A(C 9,C 3,C 13) 119.43 0.001244 -0.13 119.30 39. A(C 2,C 4,C 5) 119.43 -0.000915 0.16 119.60 40. A(C 5,C 4,N 22) 121.51 0.004210 -0.41 121.10 41. A(C 2,C 4,N 22) 118.88 -0.003406 0.36 119.24 42. A(C 4,C 5,C 6) 120.81 0.002786 -0.35 120.46 43. A(C 4,C 5,H 14) 119.32 -0.002584 0.34 119.66 44. A(C 6,C 5,H 14) 119.86 -0.000203 0.01 119.88 45. A(C 5,C 6,C 7) 119.76 -0.003313 0.38 120.14 46. A(C 7,C 6,H 15) 120.29 0.000743 -0.06 120.23 47. A(C 5,C 6,H 15) 119.95 0.002573 -0.32 119.64 48. A(C 6,C 7,H 16) 120.29 -0.000230 0.04 120.33 49. A(C 6,C 7,C 8) 119.70 0.000463 -0.08 119.62 50. A(C 8,C 7,H 16) 120.01 -0.000239 0.04 120.05 51. A(C 7,C 8,H 17) 119.83 -0.000911 0.14 119.96 52. A(C 2,C 8,H 17) 119.34 0.001454 -0.19 119.15 53. A(C 2,C 8,C 7) 120.83 -0.000540 0.05 120.89 54. A(C 3,C 9,C 10) 120.81 -0.000729 0.08 120.89 55. A(C 10,C 9,H 20) 119.87 -0.000694 0.11 119.98 56. A(C 3,C 9,H 20) 119.32 0.001425 -0.19 119.13 57. A(C 9,C 10,C 11) 119.76 0.000747 -0.12 119.64 58. A(C 11,C 10,H 21) 120.28 -0.000423 0.07 120.34 59. A(C 9,C 10,H 21) 119.96 -0.000327 0.05 120.01 60. A(C 10,C 11,C 12) 119.70 -0.003502 0.40 120.09 61. A(C 12,C 11,H 18) 120.02 0.002637 -0.32 119.70 62. A(C 10,C 11,H 18) 120.28 0.000870 -0.08 120.20 63. A(C 13,C 12,H 19) 119.34 -0.002666 0.35 119.69 64. A(C 11,C 12,H 19) 119.83 0.000144 -0.04 119.80 65. A(C 11,C 12,C 13) 120.83 0.002520 -0.32 120.51 66. A(C 12,C 13,N 22) 121.61 0.003150 -0.30 121.31 67. A(C 3,C 13,N 22) 118.73 -0.002962 0.31 119.04 68. A(C 3,C 13,C 12) 119.46 -0.000272 0.08 119.54 69. A(C 13,N 22,C 23) 121.91 0.001862 -0.31 121.60 70. A(C 4,N 22,C 23) 119.29 0.001508 -0.26 119.03 71. A(C 4,N 22,C 13) 118.34 -0.003154 0.50 118.84 72. A(H 25,C 23,H 26) 109.89 0.003222 -0.46 109.43 73. A(H 24,C 23,H 26) 108.60 -0.001296 -0.01 108.59 74. A(N 22,C 23,H 26) 110.86 -0.005898 0.79 111.66 75. A(H 24,C 23,H 25) 104.48 -0.006288 1.17 105.65 76. A(N 22,C 23,H 25) 109.07 -0.001601 0.33 109.41 77. A(N 22,C 23,H 24) 113.72 0.011903 -1.82 111.90 78. D(C 4,C 2,C 0,C 3) -32.43 0.000921 0.75 -31.68 79. D(C 4,C 2,C 0,H 1) 87.73 -0.011027 6.47 94.20 80. D(C 8,C 2,C 0,H 1) -91.41 -0.012000 6.63 -84.79 81. D(C 8,C 2,C 0,C 3) 148.42 -0.000052 0.91 149.33 82. D(C 13,C 3,C 0,H 1) -87.05 0.011119 -6.53 -93.58 83. D(C 9,C 3,C 0,C 2) -148.01 0.000047 -0.86 -148.87 84. D(C 9,C 3,C 0,H 1) 91.76 0.011922 -6.56 85.20 85. D(C 13,C 3,C 0,C 2) 33.18 -0.000756 -0.82 32.35 86. D(N 22,C 4,C 2,C 8) -175.65 -0.000486 -0.56 -176.21 87. D(N 22,C 4,C 2,C 0) 5.19 -0.001385 -0.42 4.77 88. D(C 5,C 4,C 2,C 0) -179.53 -0.002684 1.05 -178.48 89. D(C 5,C 4,C 2,C 8) -0.37 -0.001786 0.91 0.53 90. D(C 6,C 5,C 4,N 22) 176.19 -0.000426 0.89 177.08 91. D(C 6,C 5,C 4,C 2) 1.05 0.001288 -0.66 0.39 92. D(H 14,C 5,C 4,C 2) -179.17 0.000726 -0.50 -179.67 93. D(H 14,C 5,C 4,N 22) -4.02 -0.000988 1.05 -2.97 94. D(H 15,C 6,C 5,H 14) -0.03 0.000167 0.03 -0.00 95. D(H 15,C 6,C 5,C 4) 179.76 -0.000403 0.18 179.94 96. D(C 7,C 6,C 5,H 14) 179.49 0.000642 -0.18 179.31 97. D(C 7,C 6,C 5,C 4) -0.72 0.000073 -0.02 -0.75 98. D(H 16,C 7,C 6,H 15) -0.14 0.000256 -0.08 -0.23 99. D(H 16,C 7,C 6,C 5) -179.66 -0.000230 0.13 -179.53 100. D(C 8,C 7,C 6,H 15) 179.24 -0.000408 0.24 179.48 101. D(C 8,C 7,C 6,C 5) -0.28 -0.000894 0.45 0.17 102. D(C 2,C 8,C 7,H 16) -179.66 -0.000326 0.14 -179.53 103. D(C 2,C 8,C 7,C 6) 0.95 0.000336 -0.18 0.77 104. D(H 17,C 8,C 2,C 4) 179.61 0.000192 -0.18 179.44 105. D(H 17,C 8,C 2,C 0) -1.25 0.001181 -0.33 -1.58 106. D(H 17,C 8,C 7,C 6) -179.28 0.001164 -0.51 -179.79 107. D(C 7,C 8,C 2,C 4) -0.62 0.001010 -0.50 -1.12 108. D(C 7,C 8,C 2,C 0) 178.52 0.002000 -0.66 177.86 109. D(H 17,C 8,C 7,H 16) 0.10 0.000502 -0.19 -0.09 110. D(H 20,C 9,C 3,C 13) -179.13 -0.000087 0.11 -179.02 111. D(H 20,C 9,C 3,C 0) 2.06 -0.000910 0.15 2.21 112. D(C 10,C 9,C 3,C 13) 1.05 -0.000818 0.37 1.42 113. D(C 10,C 9,C 3,C 0) -177.75 -0.001641 0.40 -177.35 114. D(H 21,C 10,C 9,H 20) -0.03 -0.000509 0.19 0.16 115. D(H 21,C 10,C 9,C 3) 179.78 0.000231 -0.06 179.72 116. D(C 11,C 10,C 9,H 20) 179.47 -0.000961 0.37 179.84 117. D(C 11,C 10,C 9,C 3) -0.72 -0.000222 0.11 -0.61 118. D(H 18,C 11,C 10,H 21) -0.13 -0.000286 0.10 -0.03 119. D(H 18,C 11,C 10,C 9) -179.62 0.000167 -0.08 -179.70 120. D(C 12,C 11,C 10,H 21) 179.22 0.000336 -0.19 179.03 121. D(C 12,C 11,C 10,C 9) -0.28 0.000789 -0.37 -0.64 122. D(H 19,C 12,C 11,H 18) 0.04 -0.000330 0.08 0.12 123. D(H 19,C 12,C 11,C 10) -179.30 -0.000939 0.36 -178.94 124. D(C 13,C 12,C 11,H 18) -179.71 0.000373 -0.16 -179.87 125. D(C 13,C 12,C 11,C 10) 0.94 -0.000236 0.13 1.07 126. D(N 22,C 13,C 12,H 19) 4.89 0.001082 -1.11 3.77 127. D(C 3,C 13,C 12,H 19) 179.64 -0.000154 0.12 179.76 128. D(C 3,C 13,C 12,C 11) -0.60 -0.000847 0.35 -0.25 129. D(N 22,C 13,C 3,C 9) 174.51 0.000449 0.58 175.09 130. D(N 22,C 13,C 3,C 0) -6.66 0.001171 0.55 -6.10 131. D(N 22,C 13,C 12,C 11) -175.35 0.000390 -0.88 -176.24 132. D(C 12,C 13,C 3,C 9) -0.39 0.001332 -0.59 -0.98 133. D(C 12,C 13,C 3,C 0) 178.44 0.002054 -0.62 177.83 134. D(C 4,N 22,C 13,C 12) 152.28 0.000815 0.75 153.03 135. D(C 4,N 22,C 13,C 3) -22.50 0.001909 -0.47 -22.98 136. D(C 23,N 22,C 4,C 5) 20.49 0.001684 -1.68 18.81 137. D(C 23,N 22,C 4,C 2) -164.34 0.000095 -0.15 -164.49 138. D(C 13,N 22,C 4,C 5) -151.91 -0.000247 -1.12 -153.03 139. D(C 23,N 22,C 13,C 3) 165.31 -0.000033 0.09 165.40 140. D(C 13,N 22,C 4,C 2) 23.26 -0.001836 0.41 23.67 141. D(C 23,N 22,C 13,C 12) -19.90 -0.001127 1.31 -18.59 142. D(H 26,C 23,N 22,C 13) 106.97 0.002803 -1.23 105.74 143. D(H 26,C 23,N 22,C 4) -65.14 0.001195 -0.72 -65.86 144. D(H 25,C 23,N 22,C 13) -131.90 0.002023 -1.08 -132.98 145. D(H 25,C 23,N 22,C 4) 55.99 0.000416 -0.56 55.42 146. D(H 24,C 23,N 22,C 13) -15.74 0.000282 -0.49 -16.23 147. D(H 24,C 23,N 22,C 4) 172.15 -0.001325 0.03 172.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018665 0.191126 -0.587912 H -0.006141 -0.059588 -1.655982 C 1.308914 0.793556 -0.207683 C -1.135184 1.025681 -0.207823 C 1.422785 2.188325 -0.199701 C 2.640854 2.776263 0.125140 C 3.738556 1.992038 0.431509 C 3.628161 0.608797 0.432064 C 2.414913 0.019169 0.120974 C -2.364360 0.471279 0.129714 C -3.448434 1.276800 0.430383 C -3.305301 2.656923 0.407369 C -2.081062 3.222320 0.098321 C -0.989983 2.417711 -0.213263 H 2.728811 3.855850 0.136945 H 4.681238 2.464120 0.681788 H 4.484068 -0.008375 0.678969 H 2.321480 -1.061297 0.122978 H -4.146902 3.296210 0.646030 H -1.970409 4.299629 0.098624 H -2.469444 -0.608010 0.148574 H -4.401572 0.829401 0.687284 N 0.283443 2.971872 -0.453617 C 0.451533 4.366836 -0.778919 H -0.485894 4.828290 -1.085501 H 1.123359 4.461708 -1.639735 H 0.859787 4.932976 0.066351 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.035272 0.361175 -1.110994 1 H 1.0000 0 1.008 -0.011604 -0.112606 -3.129353 2 C 6.0000 0 12.011 2.473490 1.499603 -0.392464 3 C 6.0000 0 12.011 -2.145186 1.938257 -0.392728 4 C 6.0000 0 12.011 2.688674 4.135335 -0.377380 5 C 6.0000 0 12.011 4.990491 5.246378 0.236481 6 C 6.0000 0 12.011 7.064848 3.764407 0.815434 7 C 6.0000 0 12.011 6.856230 1.150459 0.816482 8 C 6.0000 0 12.011 4.563524 0.036224 0.228608 9 C 6.0000 0 12.011 -4.467993 0.890588 0.245123 10 C 6.0000 0 12.011 -6.516595 2.412802 0.813307 11 C 6.0000 0 12.011 -6.246114 5.020856 0.769816 12 C 6.0000 0 12.011 -3.932638 6.089301 0.185799 13 C 6.0000 0 12.011 -1.870797 4.568811 -0.403008 14 H 1.0000 0 1.008 5.156705 7.286501 0.258789 15 H 1.0000 0 1.008 8.846258 4.656512 1.288393 16 H 1.0000 0 1.008 8.473660 -0.015826 1.283065 17 H 1.0000 0 1.008 4.386962 -2.005560 0.232394 18 H 1.0000 0 1.008 -7.836509 6.228934 1.220819 19 H 1.0000 0 1.008 -3.723534 8.125122 0.186372 20 H 1.0000 0 1.008 -4.666573 -1.148972 0.280764 21 H 1.0000 0 1.008 -8.317766 1.567341 1.298778 22 N 7.0000 0 14.007 0.535629 5.616023 -0.857212 23 C 6.0000 0 12.011 0.853274 8.252124 -1.471944 24 H 1.0000 0 1.008 -0.918206 9.124145 -2.051299 25 H 1.0000 0 1.008 2.122840 8.431407 -3.098650 26 H 1.0000 0 1.008 1.624762 9.321973 0.125385 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.097381234174 0.00000000 0.00000000 C 1 2 0 1.473852128259 111.36239438 0.00000000 C 1 2 3 1.473878480604 111.26389781 126.76581914 C 3 1 2 1.399432232714 118.69110835 94.22700508 C 5 3 1 1.391001572225 119.59391852 181.52976486 C 6 5 3 1.383409255234 120.46039286 0.38579431 C 7 6 5 1.387640358312 120.13532922 359.25348332 C 8 7 6 1.384343661947 119.61764985 0.17102476 C 4 1 2 1.390024218846 121.94193231 85.16606048 C 10 4 1 1.383647981105 120.89049647 182.65608473 C 11 10 4 1.387716005457 119.64149866 359.39259113 C 12 11 10 1.383454173649 120.09436782 359.35565198 C 13 12 11 1.391018915996 120.51384557 1.06904662 H 6 5 3 1.083228379903 119.66323278 180.33315423 H 7 6 5 1.083581898307 119.63544746 179.94465948 H 8 7 6 1.083715489621 120.32796316 180.46775243 H 9 8 7 1.084499504324 119.96239173 180.20574527 H 12 11 10 1.083484322209 120.20076141 180.30041752 H 13 12 11 1.082977772263 119.79508279 181.06233392 H 10 4 1 1.084556405591 119.13103546 2.21170710 H 11 10 4 1.083806523849 120.01422181 179.71780965 N 5 3 1 1.405887643268 119.24222936 4.78320995 C 23 5 3 1.442221055814 119.03576406 195.51122976 H 24 23 5 1.088898712471 111.90465881 172.17576680 H 24 23 5 1.096063023025 109.40873315 55.42762342 H 24 23 5 1.096205912300 111.65481277 294.14122554 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.073749997093 0.00000000 0.00000000 C 1 2 0 2.785176884306 111.36239438 0.00000000 C 1 2 3 2.785226683022 111.26389781 126.76581914 C 3 1 2 2.644543662811 118.69110835 94.22700508 C 5 3 1 2.628612023360 119.59391852 181.52976486 C 6 5 3 2.614264623523 120.46039286 0.38579431 C 7 6 5 2.622260249587 120.13532922 359.25348332 C 8 7 6 2.616030396310 119.61764985 0.17102476 C 4 1 2 2.626765093137 121.94193231 85.16606048 C 10 4 1 2.614715750041 120.89049647 182.65608473 C 11 10 4 2.622403201974 119.64149866 359.39259113 C 12 11 10 2.614349507027 120.09436782 359.35565198 C 13 12 11 2.628644798336 120.51384557 1.06904662 H 6 5 3 2.047004978508 119.66323278 180.33315423 H 7 6 5 2.047673031475 119.63544746 179.94465948 H 8 7 6 2.047925482473 120.32796316 180.46775243 H 9 8 7 2.049407055546 119.96239173 180.20574527 H 12 11 10 2.047488639372 120.20076141 180.30041752 H 13 12 11 2.046531398702 119.79508279 181.06233392 H 10 4 1 2.049514583358 119.13103546 2.21170710 H 11 10 4 2.048097512231 120.01422181 179.71780965 N 5 3 1 2.656742620841 119.24222936 4.78320995 C 23 5 3 2.725402820064 119.03576406 195.51122976 H 24 23 5 2.057720354151 111.90465881 172.17576680 H 24 23 5 2.071258939036 109.40873315 55.42762342 H 24 23 5 2.071528960632 111.65481277 294.14122554 ************************************************************ * 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 ... 5.701e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.043 sec Total time needed ... 0.092 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31015 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31015 Total number of batches ... 499 Average number of points per batch ... 62 Average number of grid points per atom ... 1149 Average number of shells per batch ... 135.06 (63.41%) Average number of basis functions per batch ... 355.69 (66.24%) Average number of large shells per batch ... 102.05 (75.56%) Average number of large basis fcns per batch ... 264.86 (74.46%) Maximum spatial batch extension ... 20.51, 13.51, 15.98 au Average spatial batch extension ... 0.40, 0.36, 0.42 au Time for grid setup = 0.164 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11419 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11419 Total number of batches ... 190 Average number of points per batch ... 60 Average number of grid points per atom ... 423 Average number of shells per batch ... 140.24 (65.84%) Average number of basis functions per batch ... 370.80 (69.05%) Average number of large shells per batch ... 107.48 (76.64%) Average number of large basis fcns per batch ... 280.68 (75.70%) Maximum spatial batch extension ... 16.79, 13.24, 12.36 au Average spatial batch extension ... 0.48, 0.43, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14394 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14394 Total number of batches ... 239 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 140.06 (65.76%) Average number of basis functions per batch ... 370.32 (68.96%) Average number of large shells per batch ... 108.13 (77.20%) Average number of large basis fcns per batch ... 283.42 (76.53%) Maximum spatial batch extension ... 18.42, 14.34, 13.04 au Average spatial batch extension ... 0.47, 0.43, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27182 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27182 Total number of batches ... 439 Average number of points per batch ... 61 Average number of grid points per atom ... 1007 Average number of shells per batch ... 136.21 (63.95%) Average number of basis functions per batch ... 360.11 (67.06%) Average number of large shells per batch ... 103.30 (75.84%) Average number of large basis fcns per batch ... 268.84 (74.66%) Maximum spatial batch extension ... 17.71, 13.02, 15.28 au Average spatial batch extension ... 0.42, 0.37, 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 = 0.522 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 739 GEPOL Volume ... 1611.0840 GEPOL Surface-area ... 825.1272 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -594.3132915175 0.000000000000 0.00338290 0.00004013 0.0060691 0.008931913 1 -594.3141223501 -0.000830832659 0.00223676 0.00004768 0.0055088 0.007978256 2 -594.3153180176 -0.001195667509 0.00465636 0.00008470 0.0042370 0.006569278 3 -594.3168518279 -0.001533810222 0.00761010 0.00012898 0.0025468 0.003986089 *** 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 -594.31777130 -0.0009194711 0.000312 0.000312 0.001431 0.000024 *** Restarting incremental Fock matrix formation *** 5 -594.31777479 -0.0000034883 0.000147 0.001552 0.000734 0.000011 6 -594.31777322 0.0000015674 0.000250 0.000505 0.000248 0.000004 7 -594.31777637 -0.0000031490 0.000048 0.000352 0.000211 0.000003 8 -594.31777631 0.0000000562 0.000070 0.000160 0.000057 0.000001 9 -594.31777647 -0.0000001614 0.000018 0.000065 0.000112 0.000001 10 -594.31777647 0.0000000063 0.000013 0.000024 0.000057 0.000001 11 -594.31777649 -0.0000000247 0.000003 0.000022 0.000010 0.000000 12 -594.31777647 0.0000000204 0.000004 0.000008 0.000006 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118374 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118374 Total number of batches ... 1864 Average number of points per batch ... 63 Average number of grid points per atom ... 4384 Average number of shells per batch ... 125.35 (58.85%) Average number of basis functions per batch ... 327.58 (61.00%) Average number of large shells per batch ... 93.18 (74.33%) Average number of large basis fcns per batch ... 238.36 (72.77%) Maximum spatial batch extension ... 14.58, 14.38, 18.79 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000736403 Integrated number of electrons ... 103.000176118 Previous integrated no of electrons ... 103.011697848 Old exchange energy = -9.699867294 Eh New exchange energy = -9.699823037 Eh Exchange energy change after final integration = 0.000044258 Eh Total energy after final integration = -594.316995822 Eh Final COS-X integration done in = 12.769 sec Total Energy : -594.31699582 Eh -16172.18763 eV Last Energy change ... -1.0928e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.756811 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006811 Total SCF time: 0 days 0 hours 1 min 53 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.316995822190 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.003716234 -0.038140920 0.009036463 2 H : 0.001978428 0.021177368 -0.006991365 3 C : 0.011900717 0.015638929 0.000508306 4 C : -0.008884868 0.017133663 0.000546488 5 C : 0.018571676 -0.013514161 -0.005703300 6 C : -0.004369746 -0.003531218 0.002747656 7 C : 0.002117378 0.000830289 0.001607123 8 C : -0.000695329 0.001591985 -0.000438312 9 C : -0.005275212 -0.001915990 0.002991397 10 C : 0.004891903 -0.002983133 0.003004426 11 C : 0.001066779 0.001716521 -0.000520661 12 C : -0.002158532 0.000929285 0.001833669 13 C : 0.003852552 -0.003634745 0.001975090 14 C : -0.021290205 -0.012026015 -0.006248118 15 H : -0.000972849 0.001011086 -0.000712602 16 H : 0.000107493 -0.000473929 0.000037927 17 H : 0.000042674 -0.000132667 -0.000129868 18 H : 0.000826723 -0.000152177 0.000365921 19 H : -0.000218101 -0.000451379 0.000020178 20 H : 0.001386228 0.000902610 -0.001564560 21 H : -0.000778596 -0.000013065 0.000446877 22 H : -0.000110865 -0.000126121 -0.000137173 23 N : 0.004220901 0.013428183 0.000988976 24 C : -0.002065935 -0.000303807 0.001176031 25 H : -0.000193678 0.004164149 -0.002293983 26 H : -0.001685691 -0.000065310 -0.004215415 27 H : 0.001314982 -0.001081561 0.002409161 Difference to translation invariance: : -0.0001374057 -0.0000221316 0.0007403315 Norm of the cartesian gradient ... 0.0667233851 RMS gradient ... 0.0074137095 MAX gradient ... 0.0381409200 ------- TIMINGS ------- Total SCF gradient time ... 23.556 sec One electron gradient .... 0.260 sec ( 1.1%) Prescreening matrices .... 0.272 sec ( 1.2%) RI-J Coulomb gradient .... 2.056 sec ( 8.7%) COSX gradient .... 12.772 sec ( 54.2%) XC gradient .... 5.558 sec ( 23.6%) CPCM gradient .... 1.881 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.862 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.316995822 Eh Current gradient norm .... 0.066723385 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 .... 0.830711633 Lowest eigenvalues of augmented Hessian: -0.019325020 0.015797343 0.016020475 0.020401064 0.020877564 Length of the computed step .... 0.670151874 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.019325 iter: 1 x= -0.033724 g= 24.938684 f(x)= 0.359104 iter: 2 x= -0.049894 g= 8.827770 f(x)= 0.142743 iter: 3 x= -0.062362 g= 3.839675 f(x)= 0.047871 iter: 4 x= -0.066908 g= 2.320769 f(x)= 0.010551 iter: 5 x= -0.067324 g= 1.972598 f(x)= 0.000821 iter: 6 x= -0.067327 g= 1.944396 f(x)= 0.000006 iter: 7 x= -0.067327 g= 1.944193 f(x)= 0.000000 iter: 8 x= -0.067327 g= 1.944193 f(x)= -0.000000 The output lambda is .... -0.067327 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0421296805 RMS(Int)= 1.0359811340 Iter 1: RMS(Cart)= 0.0017308781 RMS(Int)= 0.0013725557 Iter 2: RMS(Cart)= 0.0002193398 RMS(Int)= 0.0001734285 Iter 3: RMS(Cart)= 0.0000266295 RMS(Int)= 0.0000218674 Iter 4: RMS(Cart)= 0.0000033422 RMS(Int)= 0.0000026346 Iter 5: RMS(Cart)= 0.0000004196 RMS(Int)= 0.0000003430 Iter 6: RMS(Cart)= 0.0000000505 RMS(Int)= 0.0000000400 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0145107828 0.0000050000 NO RMS gradient 0.0032829712 0.0001000000 NO MAX gradient 0.0157690560 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1294492672 0.0040000000 NO ........................................................ Max(Bonds) 0.0276 Max(Angles) 2.91 Max(Dihed) 7.42 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0974 0.001930 -0.0040 1.0934 2. B(C 2,C 0) 1.4739 0.011362 -0.0205 1.4534 3. B(C 3,C 0) 1.4739 0.011203 -0.0202 1.4537 4. B(C 4,C 2) 1.3994 -0.006548 0.0086 1.4080 5. B(C 5,C 4) 1.3910 -0.003770 0.0048 1.3958 6. B(C 6,C 5) 1.3834 0.000651 -0.0009 1.3825 7. B(C 7,C 6) 1.3876 -0.000325 0.0003 1.3879 8. B(C 8,C 7) 1.3843 0.000875 -0.0012 1.3831 9. B(C 8,C 2) 1.3896 -0.001773 0.0022 1.3918 10. B(C 9,C 3) 1.3900 -0.001822 0.0023 1.3923 11. B(C 10,C 9) 1.3836 0.001222 -0.0017 1.3820 12. B(C 11,C 10) 1.3877 -0.000272 0.0002 1.3879 13. B(C 12,C 11) 1.3835 0.000844 -0.0011 1.3823 14. B(C 13,C 12) 1.3910 -0.004263 0.0055 1.3965 15. B(C 13,C 3) 1.3996 -0.006843 0.0090 1.4086 16. B(H 14,C 5) 1.0832 0.000918 -0.0018 1.0814 17. B(H 15,C 6) 1.0836 -0.000108 0.0002 1.0838 18. B(H 16,C 7) 1.0837 0.000079 -0.0002 1.0836 19. B(H 17,C 8) 1.0845 0.000084 -0.0002 1.0843 20. B(H 18,C 11) 1.0835 -0.000096 0.0002 1.0837 21. B(H 19,C 12) 1.0830 0.001048 -0.0021 1.0809 22. B(H 20,C 9) 1.0846 0.000087 -0.0002 1.0844 23. B(H 21,C 10) 1.0838 0.000104 -0.0002 1.0836 24. B(N 22,C 13) 1.4094 0.015769 -0.0276 1.3818 25. B(N 22,C 4) 1.4059 0.015441 -0.0267 1.3791 26. B(C 23,N 22) 1.4422 0.003000 -0.0058 1.4365 27. B(H 24,C 23) 1.0889 0.002580 -0.0055 1.0834 28. B(H 25,C 23) 1.0961 0.002319 -0.0051 1.0910 29. B(H 26,C 23) 1.0962 0.001748 -0.0038 1.0924 30. A(C 2,C 0,C 3) 112.79 0.000818 0.45 113.24 31. A(H 1,C 0,C 3) 111.26 -0.005230 2.91 114.17 32. A(H 1,C 0,C 2) 111.36 -0.005220 2.90 114.26 33. A(C 0,C 2,C 4) 118.69 0.000947 -0.23 118.46 34. A(C 4,C 2,C 8) 119.30 0.001212 -0.19 119.11 35. A(C 0,C 2,C 8) 122.01 -0.002151 0.42 122.42 36. A(C 0,C 3,C 9) 121.94 -0.001391 0.25 122.19 37. A(C 0,C 3,C 13) 118.75 0.000421 -0.11 118.64 38. A(C 9,C 3,C 13) 119.30 0.000975 -0.14 119.16 39. A(C 2,C 4,C 5) 119.59 0.001283 -0.18 119.41 40. A(C 5,C 4,N 22) 121.08 -0.000493 0.07 121.15 41. A(C 2,C 4,N 22) 119.24 -0.000863 0.19 119.43 42. A(C 4,C 5,C 6) 120.46 0.000657 -0.12 120.34 43. A(C 4,C 5,H 14) 119.66 -0.001565 0.33 120.00 44. A(C 6,C 5,H 14) 119.88 0.000907 -0.21 119.67 45. A(C 5,C 6,C 7) 120.14 -0.002209 0.39 120.52 46. A(C 7,C 6,H 15) 120.23 0.000617 -0.09 120.14 47. A(C 5,C 6,H 15) 119.64 0.001595 -0.30 119.33 48. A(C 6,C 7,H 16) 120.33 -0.000111 0.05 120.38 49. A(C 6,C 7,C 8) 119.62 0.000435 -0.14 119.47 50. A(C 8,C 7,H 16) 120.05 -0.000325 0.10 120.15 51. A(C 7,C 8,H 17) 119.96 -0.000232 0.08 120.04 52. A(C 2,C 8,H 17) 119.15 0.001608 -0.33 118.82 53. A(C 2,C 8,C 7) 120.89 -0.001372 0.25 121.14 54. A(C 3,C 9,C 10) 120.89 -0.001590 0.29 121.18 55. A(C 10,C 9,H 20) 119.98 -0.000090 0.05 120.02 56. A(C 3,C 9,H 20) 119.13 0.001682 -0.34 118.79 57. A(C 9,C 10,C 11) 119.64 0.000649 -0.19 119.45 58. A(C 11,C 10,H 21) 120.34 -0.000253 0.08 120.43 59. A(C 9,C 10,H 21) 120.01 -0.000397 0.11 120.13 60. A(C 10,C 11,C 12) 120.09 -0.002345 0.41 120.50 61. A(C 12,C 11,H 18) 119.70 0.001652 -0.31 119.39 62. A(C 10,C 11,H 18) 120.20 0.000699 -0.10 120.10 63. A(C 13,C 12,H 19) 119.69 -0.001880 0.40 120.09 64. A(C 11,C 12,H 19) 119.80 0.001536 -0.34 119.45 65. A(C 11,C 12,C 13) 120.51 0.000343 -0.06 120.46 66. A(C 12,C 13,N 22) 121.30 -0.001802 0.30 121.60 67. A(C 3,C 13,N 22) 119.04 -0.000234 0.07 119.11 68. A(C 3,C 13,C 12) 119.54 0.001980 -0.32 119.23 69. A(C 13,N 22,C 23) 121.61 0.000599 -0.22 121.39 70. A(C 4,N 22,C 23) 119.04 0.000339 -0.16 118.87 71. A(C 4,N 22,C 13) 118.83 -0.000875 0.40 119.24 72. A(H 25,C 23,H 26) 109.43 0.002222 -0.56 108.87 73. A(H 24,C 23,H 26) 108.59 -0.000257 -0.08 108.52 74. A(N 22,C 23,H 26) 111.65 -0.003594 0.77 112.43 75. A(H 24,C 23,H 25) 105.66 -0.003576 1.04 106.70 76. A(N 22,C 23,H 25) 109.41 -0.000808 0.25 109.66 77. A(N 22,C 23,H 24) 111.90 0.006033 -1.43 110.47 78. D(C 4,C 2,C 0,C 3) -31.70 -0.000043 1.21 -30.49 79. D(C 4,C 2,C 0,H 1) 94.23 -0.010598 7.32 101.55 80. D(C 8,C 2,C 0,H 1) -84.76 -0.011092 7.42 -77.34 81. D(C 8,C 2,C 0,C 3) 149.32 -0.000538 1.31 150.62 82. D(C 13,C 3,C 0,H 1) -93.60 0.010653 -7.38 -100.99 83. D(C 9,C 3,C 0,C 2) -148.85 0.000406 -1.21 -150.06 84. D(C 9,C 3,C 0,H 1) 85.17 0.010949 -7.31 77.86 85. D(C 13,C 3,C 0,C 2) 32.37 0.000110 -1.28 31.09 86. D(N 22,C 4,C 2,C 8) -176.21 0.000252 -0.58 -176.79 87. D(N 22,C 4,C 2,C 0) 4.78 -0.000194 -0.49 4.29 88. D(C 5,C 4,C 2,C 0) -178.47 -0.001655 0.76 -177.71 89. D(C 5,C 4,C 2,C 8) 0.54 -0.001209 0.67 1.21 90. D(C 6,C 5,C 4,N 22) 177.07 -0.000557 0.73 177.80 91. D(C 6,C 5,C 4,C 2) 0.39 0.000942 -0.56 -0.17 92. D(H 14,C 5,C 4,C 2) -179.67 0.000550 -0.39 -180.06 93. D(H 14,C 5,C 4,N 22) -2.98 -0.000949 0.89 -2.09 94. D(H 15,C 6,C 5,H 14) -0.00 0.000082 0.02 0.01 95. D(H 15,C 6,C 5,C 4) 179.94 -0.000312 0.18 180.13 96. D(C 7,C 6,C 5,H 14) 179.31 0.000358 -0.09 179.22 97. D(C 7,C 6,C 5,C 4) -0.75 -0.000036 0.07 -0.67 98. D(H 16,C 7,C 6,H 15) -0.23 0.000103 -0.01 -0.24 99. D(H 16,C 7,C 6,C 5) -179.53 -0.000181 0.10 -179.43 100. D(C 8,C 7,C 6,H 15) 179.48 -0.000276 0.17 179.65 101. D(C 8,C 7,C 6,C 5) 0.17 -0.000561 0.28 0.45 102. D(C 2,C 8,C 7,H 16) -179.53 -0.000151 0.03 -179.50 103. D(C 2,C 8,C 7,C 6) 0.77 0.000227 -0.15 0.62 104. D(H 17,C 8,C 2,C 4) 179.44 0.000168 -0.13 179.31 105. D(H 17,C 8,C 2,C 0) -1.59 0.000662 -0.23 -1.81 106. D(H 17,C 8,C 7,C 6) -179.79 0.000717 -0.35 -180.14 107. D(C 7,C 8,C 2,C 4) -1.12 0.000644 -0.32 -1.45 108. D(C 7,C 8,C 2,C 0) 177.85 0.001138 -0.42 177.43 109. D(H 17,C 8,C 7,H 16) -0.09 0.000339 -0.16 -0.26 110. D(H 20,C 9,C 3,C 13) -179.02 -0.000053 0.05 -178.98 111. D(H 20,C 9,C 3,C 0) 2.21 -0.000344 -0.03 2.18 112. D(C 10,C 9,C 3,C 13) 1.42 -0.000442 0.17 1.59 113. D(C 10,C 9,C 3,C 0) -177.34 -0.000732 0.10 -177.25 114. D(H 21,C 10,C 9,H 20) 0.17 -0.000310 0.13 0.30 115. D(H 21,C 10,C 9,C 3) 179.72 0.000089 0.01 179.73 116. D(C 11,C 10,C 9,H 20) 179.84 -0.000483 0.16 180.00 117. D(C 11,C 10,C 9,C 3) -0.61 -0.000084 0.04 -0.57 118. D(H 18,C 11,C 10,H 21) -0.03 -0.000160 0.06 0.03 119. D(H 18,C 11,C 10,C 9) -179.70 0.000014 0.03 -179.67 120. D(C 12,C 11,C 10,H 21) 179.03 0.000239 -0.13 178.90 121. D(C 12,C 11,C 10,C 9) -0.64 0.000413 -0.16 -0.80 122. D(H 19,C 12,C 11,H 18) 0.12 -0.000300 0.16 0.28 123. D(H 19,C 12,C 11,C 10) -178.94 -0.000688 0.34 -178.59 124. D(C 13,C 12,C 11,H 18) -179.87 0.000248 -0.12 -179.99 125. D(C 13,C 12,C 11,C 10) 1.07 -0.000140 0.06 1.13 126. D(N 22,C 13,C 12,H 19) 3.78 0.001072 -0.98 2.80 127. D(C 3,C 13,C 12,H 19) 179.76 0.000119 -0.13 179.63 128. D(C 3,C 13,C 12,C 11) -0.25 -0.000428 0.15 -0.09 129. D(N 22,C 13,C 3,C 9) 175.08 -0.000326 0.59 175.67 130. D(N 22,C 13,C 3,C 0) -6.11 -0.000067 0.66 -5.45 131. D(N 22,C 13,C 12,C 11) -176.23 0.000525 -0.70 -176.93 132. D(C 12,C 13,C 3,C 9) -0.99 0.000672 -0.26 -1.25 133. D(C 12,C 13,C 3,C 0) 177.82 0.000930 -0.18 177.63 134. D(C 4,N 22,C 13,C 12) 153.02 -0.000316 0.93 153.94 135. D(C 4,N 22,C 13,C 3) -22.98 0.000545 0.10 -22.89 136. D(C 23,N 22,C 4,C 5) 18.81 0.001496 -1.28 17.54 137. D(C 23,N 22,C 4,C 2) -164.49 0.000072 -0.02 -164.51 138. D(C 13,N 22,C 4,C 5) -153.01 0.000958 -1.43 -154.45 139. D(C 23,N 22,C 13,C 3) 165.41 0.000019 -0.07 165.34 140. D(C 13,N 22,C 4,C 2) 23.68 -0.000467 -0.17 23.51 141. D(C 23,N 22,C 13,C 12) -18.59 -0.000842 0.76 -17.84 142. D(H 26,C 23,N 22,C 13) 105.73 0.001847 -1.03 104.70 143. D(H 26,C 23,N 22,C 4) -65.86 0.001418 -1.25 -67.11 144. D(H 25,C 23,N 22,C 13) -132.98 0.001747 -1.07 -134.04 145. D(H 25,C 23,N 22,C 4) 55.43 0.001318 -1.28 54.15 146. D(H 24,C 23,N 22,C 13) -16.23 0.000436 -0.47 -16.70 147. D(H 24,C 23,N 22,C 4) 172.18 0.000007 -0.69 171.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018953 0.199407 -0.562782 H -0.016691 -0.179033 -1.588008 C 1.294129 0.793383 -0.197042 C -1.121083 1.025913 -0.201043 C 1.402568 2.197214 -0.185326 C 2.631199 2.787283 0.115753 C 3.731500 2.001304 0.403586 C 3.626674 0.617431 0.410839 C 2.411474 0.025493 0.117743 C -2.360769 0.479439 0.120250 C -3.445929 1.285945 0.406195 C -3.295316 2.665413 0.384396 C -2.068241 3.232767 0.096101 C -0.967532 2.426175 -0.200606 H 2.725361 3.864513 0.126541 H 4.677046 2.476643 0.637195 H 4.488328 0.003860 0.645740 H 2.319859 -1.054942 0.118406 H -4.137830 3.307760 0.612163 H -1.964657 4.308630 0.106232 H -2.467983 -0.599516 0.134455 H -4.404078 0.842322 0.649787 N 0.283744 2.965246 -0.430321 C 0.452671 4.355628 -0.749294 H -0.489743 4.790444 -1.059901 H 1.138226 4.458355 -1.591761 H 0.839999 4.932532 0.093581 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.035815 0.376825 -1.063505 1 H 1.0000 0 1.008 -0.031541 -0.338323 -3.000901 2 C 6.0000 0 12.011 2.445549 1.499277 -0.372356 3 C 6.0000 0 12.011 -2.118541 1.938694 -0.379915 4 C 6.0000 0 12.011 2.650469 4.152133 -0.350215 5 C 6.0000 0 12.011 4.972245 5.267202 0.218742 6 C 6.0000 0 12.011 7.051514 3.781917 0.762668 7 C 6.0000 0 12.011 6.853421 1.166776 0.776373 8 C 6.0000 0 12.011 4.557026 0.048174 0.222502 9 C 6.0000 0 12.011 -4.461206 0.906009 0.227240 10 C 6.0000 0 12.011 -6.511862 2.430083 0.767597 11 C 6.0000 0 12.011 -6.227245 5.036900 0.726403 12 C 6.0000 0 12.011 -3.908409 6.109045 0.181604 13 C 6.0000 0 12.011 -1.828370 4.584806 -0.379091 14 H 1.0000 0 1.008 5.150187 7.302872 0.239127 15 H 1.0000 0 1.008 8.838336 4.680177 1.204124 16 H 1.0000 0 1.008 8.481710 0.007295 1.220272 17 H 1.0000 0 1.008 4.383899 -1.993552 0.223755 18 H 1.0000 0 1.008 -7.819365 6.250760 1.156821 19 H 1.0000 0 1.008 -3.712663 8.142131 0.200750 20 H 1.0000 0 1.008 -4.663813 -1.132921 0.254083 21 H 1.0000 0 1.008 -8.322502 1.591757 1.227920 22 N 7.0000 0 14.007 0.536199 5.603502 -0.813188 23 C 6.0000 0 12.011 0.855424 8.230945 -1.415960 24 H 1.0000 0 1.008 -0.925480 9.052627 -2.002923 25 H 1.0000 0 1.008 2.150936 8.425069 -3.007993 26 H 1.0000 0 1.008 1.587367 9.321135 0.176843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.093423958564 0.00000000 0.00000000 C 1 2 0 1.453495036011 113.95191710 0.00000000 C 1 2 3 1.453839210450 113.85957950 131.81474334 C 3 1 2 1.408061622271 118.49515060 101.61422982 C 5 3 1 1.395838202180 119.40941271 182.30880505 C 6 5 3 1.382488399751 120.33923965 359.82508852 C 7 6 5 1.387856551839 120.52186596 359.32736704 C 8 7 6 1.383115004583 119.47214652 0.45790561 C 4 1 2 1.392365582169 122.17187079 77.77803384 C 10 4 1 1.381950537809 121.18670843 182.76776637 C 11 10 4 1.387837117944 119.44667332 359.42966207 C 12 11 10 1.382287249196 120.50307611 359.19344752 C 13 12 11 1.396491350667 120.46008017 1.13193715 H 6 5 3 1.081391461237 119.99365097 179.94395053 H 7 6 5 1.083778946813 119.33385310 180.12903020 H 8 7 6 1.083556264864 120.37790681 180.56805654 H 9 8 7 1.084312322231 120.03630629 179.85062005 H 12 11 10 1.083658966183 120.09980992 180.32969144 H 13 12 11 1.080885589507 119.44949171 181.40924280 H 10 4 1 1.084362196572 118.78834882 2.19556650 H 11 10 4 1.083599889585 120.12708268 179.72457686 N 5 3 1 1.379007261559 119.42677820 4.32312504 C 23 5 3 1.436469269325 118.88911286 195.50091095 H 24 23 5 1.083367892704 110.47779822 171.50067783 H 24 23 5 1.091004145413 109.66380133 54.16079899 H 24 23 5 1.092372888930 112.42891563 292.90182065 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.066271829954 0.00000000 0.00000000 C 1 2 0 2.746707555075 113.95191710 0.00000000 C 1 2 3 2.747357950506 113.85957950 131.81474334 C 3 1 2 2.660850845778 118.49515060 101.61422982 C 5 3 1 2.637751929385 119.40941271 182.30880505 C 6 5 3 2.612524458852 120.33923965 359.82508852 C 7 6 5 2.622668796144 120.52186596 359.32736704 C 8 7 6 2.613708570379 119.47214652 0.45790561 C 4 1 2 2.631189628596 122.17187079 77.77803384 C 10 4 1 2.611508047085 121.18670843 182.76776637 C 11 10 4 2.622632071405 119.44667332 359.42966207 C 12 11 10 2.612144339392 120.50307611 359.19344752 C 13 12 11 2.638986201151 120.46008017 1.13193715 H 6 5 3 2.043533705300 119.99365097 179.94395053 H 7 6 5 2.048045399186 119.33385310 180.12903020 H 8 7 6 2.047624591288 120.37790681 180.56805654 H 9 8 7 2.049053332653 120.03630629 179.85062005 H 12 11 10 2.047818668653 120.09980992 180.32969144 H 13 12 11 2.042577746270 119.44949171 181.40924280 H 10 4 1 2.049147581499 118.78834882 2.19556650 H 11 10 4 2.047707030063 120.12708268 179.72457686 N 5 3 1 2.605946061035 119.42677820 4.32312504 C 23 5 3 2.714533518818 118.88911286 195.50091095 H 24 23 5 2.047268619494 110.47779822 171.50067783 H 24 23 5 2.061699045804 109.66380133 54.16079899 H 24 23 5 2.064285596198 112.42891563 292.90182065 ************************************************************ * 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 ... 5.738e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.041 sec Total time needed ... 0.090 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31002 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31002 Total number of batches ... 498 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 134.62 (63.20%) Average number of basis functions per batch ... 354.72 (66.06%) Average number of large shells per batch ... 101.64 (75.50%) Average number of large basis fcns per batch ... 263.45 (74.27%) Maximum spatial batch extension ... 22.80, 17.87, 16.58 au Average spatial batch extension ... 0.44, 0.36, 0.46 au Time for grid setup = 0.144 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11418 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11418 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 140.68 (66.05%) Average number of basis functions per batch ... 371.48 (69.18%) Average number of large shells per batch ... 107.76 (76.60%) Average number of large basis fcns per batch ... 281.84 (75.87%) Maximum spatial batch extension ... 16.40, 13.48, 12.36 au Average spatial batch extension ... 0.47, 0.47, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14389 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14389 Total number of batches ... 238 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 139.94 (65.70%) Average number of basis functions per batch ... 370.00 (68.90%) Average number of large shells per batch ... 107.74 (76.99%) Average number of large basis fcns per batch ... 281.74 (76.15%) Maximum spatial batch extension ... 18.42, 14.58, 13.05 au Average spatial batch extension ... 0.45, 0.43, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27164 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27164 Total number of batches ... 438 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 136.09 (63.89%) Average number of basis functions per batch ... 359.41 (66.93%) Average number of large shells per batch ... 103.18 (75.82%) Average number of large basis fcns per batch ... 268.21 (74.63%) Maximum spatial batch extension ... 18.44, 17.16, 16.00 au Average spatial batch extension ... 0.44, 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 = 0.523 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 738 GEPOL Volume ... 1602.2371 GEPOL Surface-area ... 820.5366 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -594.3220910144 0.000000000000 0.00501088 0.00004190 0.0065317 0.007398448 1 -594.3227568863 -0.000665871890 0.00289068 0.00004682 0.0058834 0.006629106 2 -594.3237590230 -0.001002136726 0.00551516 0.00007845 0.0046903 0.005467074 3 -594.3250425668 -0.001283543796 0.00842150 0.00011903 0.0028185 0.003320204 4 -594.3258090599 -0.000766493126 0.00115550 0.00001883 0.0003696 0.000278537 *** 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 -594.32581395 -0.0000048871 0.000113 0.000113 0.000596 0.000007 *** Restarting incremental Fock matrix formation *** 6 -594.32581421 -0.0000002644 0.000075 0.000382 0.000352 0.000005 7 -594.32581388 0.0000003336 0.000125 0.000228 0.000123 0.000002 8 -594.32581465 -0.0000007737 0.000029 0.000145 0.000128 0.000001 9 -594.32581461 0.0000000402 0.000039 0.000166 0.000058 0.000001 10 -594.32581467 -0.0000000611 0.000007 0.000035 0.000027 0.000000 11 -594.32581470 -0.0000000245 0.000007 0.000023 0.000018 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118326 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118326 Total number of batches ... 1861 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 125.91 (59.11%) Average number of basis functions per batch ... 329.68 (61.39%) Average number of large shells per batch ... 93.29 (74.09%) Average number of large basis fcns per batch ... 238.54 (72.36%) Maximum spatial batch extension ... 17.54, 13.66, 14.26 au Average spatial batch extension ... 0.26, 0.26, 0.25 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000840025 Integrated number of electrons ... 103.000145358 Previous integrated no of electrons ... 103.012407058 Old exchange energy = -9.704474976 Eh New exchange energy = -9.704427004 Eh Exchange energy change after final integration = 0.000047972 Eh Total energy after final integration = -594.324926708 Eh Final COS-X integration done in = 12.750 sec Total Energy : -594.32492671 Eh -16172.40344 eV Last Energy change ... -8.2430e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.758050 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.008050 Total SCF time: 0 days 0 hours 1 min 48 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.324926708047 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.002705635 -0.027623238 0.009221917 2 H : 0.001875452 0.019437018 -0.008368052 3 C : 0.004102962 0.007583140 0.000531039 4 C : -0.002669627 0.007912995 0.000722754 5 C : -0.000172097 -0.001308919 -0.008270679 6 C : -0.001633310 0.000461544 0.002703970 7 C : 0.000509002 0.000162578 0.000756235 8 C : -0.000060340 0.001148647 0.000010349 9 C : -0.004561448 -0.001450579 0.003881685 10 C : 0.004044649 -0.002248870 0.003892795 11 C : 0.000439663 0.001157471 -0.000143815 12 C : -0.000507714 0.000055408 0.000917482 13 C : 0.001444120 0.000675183 0.002131586 14 C : -0.000241433 -0.003202227 -0.009245535 15 H : -0.000645637 -0.000034947 -0.000467403 16 H : 0.000006617 -0.000281766 0.000033222 17 H : 0.000010159 -0.000115787 -0.000175228 18 H : 0.000648902 0.000104616 0.000261006 19 H : -0.000096595 -0.000325195 0.000006778 20 H : 0.000861065 -0.000247295 -0.001234374 21 H : -0.000621586 0.000221193 0.000337759 22 H : -0.000030441 -0.000126384 -0.000141800 23 N : 0.000819193 0.000994317 0.003548562 24 C : -0.000318472 -0.002634014 0.001310205 25 H : 0.001159665 0.000713295 0.000154156 26 H : -0.002401266 0.000028053 -0.001201582 27 H : 0.000671927 -0.001043584 -0.000443450 Difference to translation invariance: : -0.0000722232 0.0000126516 0.0007295818 Norm of the cartesian gradient ... 0.0418611621 RMS gradient ... 0.0046512402 MAX gradient ... 0.0276232381 ------- TIMINGS ------- Total SCF gradient time ... 23.623 sec One electron gradient .... 0.266 sec ( 1.1%) Prescreening matrices .... 0.269 sec ( 1.1%) RI-J Coulomb gradient .... 2.083 sec ( 8.8%) COSX gradient .... 12.840 sec ( 54.4%) XC gradient .... 5.609 sec ( 23.7%) CPCM gradient .... 1.878 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.860 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.324926708 Eh Current gradient norm .... 0.041861162 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 .... 0.801191595 Lowest eigenvalues of augmented Hessian: -0.016103874 0.015794283 0.016021490 0.020420791 0.020880083 Length of the computed step .... 0.746897390 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.016104 iter: 1 x= -0.027747 g= 40.184529 f(x)= 0.467856 iter: 2 x= -0.041215 g= 13.958152 f(x)= 0.187989 iter: 3 x= -0.052576 g= 5.784919 f(x)= 0.065723 iter: 4 x= -0.057618 g= 3.238659 f(x)= 0.016329 iter: 5 x= -0.058285 g= 2.587072 f(x)= 0.001725 iter: 6 x= -0.058294 g= 2.514493 f(x)= 0.000024 iter: 7 x= -0.058294 g= 2.513459 f(x)= 0.000000 iter: 8 x= -0.058294 g= 2.513459 f(x)= 0.000000 The output lambda is .... -0.058294 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0466408728 RMS(Int)= 0.5187251271 Iter 1: RMS(Cart)= 0.0018893380 RMS(Int)= 0.0014247734 Iter 2: RMS(Cart)= 0.0002338544 RMS(Int)= 0.0001930202 Iter 3: RMS(Cart)= 0.0000285673 RMS(Int)= 0.0000236505 Iter 4: RMS(Cart)= 0.0000037999 RMS(Int)= 0.0000031227 Iter 5: RMS(Cart)= 0.0000004701 RMS(Int)= 0.0000003904 Iter 6: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000504 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0079308859 0.0000050000 NO RMS gradient 0.0020205309 0.0001000000 NO MAX gradient 0.0104227642 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1366350762 0.0040000000 NO ........................................................ Max(Bonds) 0.0105 Max(Angles) 2.39 Max(Dihed) 7.83 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) 1.0934 0.001064 -0.0028 1.0907 2. B(C 2,C 0) 1.4535 0.002688 -0.0105 1.4430 3. B(C 3,C 0) 1.4538 0.002656 -0.0104 1.4435 4. B(C 4,C 2) 1.4081 -0.002960 0.0056 1.4137 5. B(C 5,C 4) 1.3958 -0.001249 0.0025 1.3983 6. B(C 6,C 5) 1.3825 0.000180 -0.0006 1.3819 7. B(C 7,C 6) 1.3879 -0.000021 0.0001 1.3879 8. B(C 8,C 7) 1.3831 0.000796 -0.0012 1.3820 9. B(C 8,C 2) 1.3918 -0.001643 0.0022 1.3941 10. B(C 9,C 3) 1.3924 -0.001557 0.0022 1.3946 11. B(C 10,C 9) 1.3820 0.000812 -0.0013 1.3806 12. B(C 11,C 10) 1.3878 0.000000 0.0000 1.3879 13. B(C 12,C 11) 1.3823 0.000239 -0.0007 1.3816 14. B(C 13,C 12) 1.3965 -0.001459 0.0029 1.3994 15. B(C 13,C 3) 1.4087 -0.003149 0.0059 1.4146 16. B(H 14,C 5) 1.0814 -0.000102 -0.0004 1.0810 17. B(H 15,C 6) 1.0838 -0.000118 0.0002 1.0839 18. B(H 16,C 7) 1.0836 0.000035 -0.0001 1.0834 19. B(H 17,C 8) 1.0843 -0.000153 0.0001 1.0844 20. B(H 18,C 11) 1.0837 -0.000116 0.0002 1.0838 21. B(H 19,C 12) 1.0809 -0.000166 -0.0004 1.0805 22. B(H 20,C 9) 1.0844 -0.000164 0.0001 1.0845 23. B(H 21,C 10) 1.0836 0.000036 -0.0001 1.0835 24. B(N 22,C 13) 1.3817 -0.003330 -0.0056 1.3761 25. B(N 22,C 4) 1.3790 -0.003678 -0.0049 1.3741 26. B(C 23,N 22) 1.4365 -0.002891 0.0007 1.4372 27. B(H 24,C 23) 1.0834 -0.000762 -0.0013 1.0820 28. B(H 25,C 23) 1.0910 -0.000530 -0.0016 1.0894 29. B(H 26,C 23) 1.0924 -0.000700 -0.0009 1.0914 30. A(C 2,C 0,C 3) 113.14 -0.002281 0.99 114.13 31. A(H 1,C 0,C 3) 113.86 -0.002918 2.39 116.25 32. A(H 1,C 0,C 2) 113.95 -0.002953 2.39 116.34 33. A(C 0,C 2,C 4) 118.50 -0.000371 0.01 118.50 34. A(C 4,C 2,C 8) 119.10 0.000992 -0.19 118.91 35. A(C 0,C 2,C 8) 122.39 -0.000621 0.19 122.58 36. A(C 0,C 3,C 9) 122.17 -0.000066 0.05 122.22 37. A(C 0,C 3,C 13) 118.67 -0.000781 0.11 118.78 38. A(C 9,C 3,C 13) 119.15 0.000845 -0.16 118.99 39. A(C 2,C 4,C 5) 119.41 0.000831 -0.14 119.27 40. A(C 5,C 4,N 22) 121.13 -0.001929 0.20 121.33 41. A(C 2,C 4,N 22) 119.43 0.001057 0.01 119.44 42. A(C 4,C 5,C 6) 120.34 -0.000385 0.01 120.35 43. A(C 4,C 5,H 14) 119.99 -0.000562 0.19 120.19 44. A(C 6,C 5,H 14) 119.67 0.000947 -0.21 119.46 45. A(C 5,C 6,C 7) 120.52 -0.000738 0.21 120.73 46. A(C 7,C 6,H 15) 120.14 0.000098 -0.02 120.12 47. A(C 5,C 6,H 15) 119.33 0.000641 -0.19 119.15 48. A(C 6,C 7,H 16) 120.38 -0.000099 0.04 120.42 49. A(C 6,C 7,C 8) 119.47 0.000443 -0.13 119.34 50. A(C 8,C 7,H 16) 120.15 -0.000344 0.09 120.24 51. A(C 7,C 8,H 17) 120.04 -0.000123 0.06 120.09 52. A(C 2,C 8,H 17) 118.82 0.001259 -0.30 118.52 53. A(C 2,C 8,C 7) 121.14 -0.001134 0.24 121.38 54. A(C 3,C 9,C 10) 121.19 -0.001255 0.27 121.46 55. A(C 10,C 9,H 20) 120.02 -0.000104 0.05 120.07 56. A(C 3,C 9,H 20) 118.79 0.001360 -0.32 118.47 57. A(C 9,C 10,C 11) 119.45 0.000597 -0.17 119.28 58. A(C 11,C 10,H 21) 120.43 -0.000199 0.07 120.49 59. A(C 9,C 10,H 21) 120.13 -0.000398 0.11 120.23 60. A(C 10,C 11,C 12) 120.50 -0.000803 0.23 120.73 61. A(C 12,C 11,H 18) 119.39 0.000700 -0.20 119.19 62. A(C 10,C 11,H 18) 120.10 0.000106 -0.03 120.07 63. A(C 13,C 12,H 19) 120.09 -0.000912 0.27 120.36 64. A(C 11,C 12,H 19) 119.45 0.001486 -0.33 119.12 65. A(C 11,C 12,C 13) 120.46 -0.000572 0.06 120.52 66. A(C 12,C 13,N 22) 121.59 -0.002711 0.37 121.96 67. A(C 3,C 13,N 22) 119.11 0.001474 -0.08 119.03 68. A(C 3,C 13,C 12) 119.23 0.001193 -0.23 119.00 69. A(C 13,N 22,C 23) 121.40 0.000268 -0.20 121.20 70. A(C 4,N 22,C 23) 118.89 -0.000352 -0.08 118.81 71. A(C 4,N 22,C 13) 119.20 0.000037 0.34 119.54 72. A(H 25,C 23,H 26) 108.86 0.000742 -0.35 108.52 73. A(H 24,C 23,H 26) 108.52 0.000012 -0.04 108.49 74. A(N 22,C 23,H 26) 112.43 -0.000833 0.34 112.77 75. A(H 24,C 23,H 25) 106.70 -0.001568 0.70 107.40 76. A(N 22,C 23,H 25) 109.66 0.000031 0.08 109.75 77. A(N 22,C 23,H 24) 110.48 0.001567 -0.72 109.75 78. D(C 4,C 2,C 0,C 3) -30.55 -0.000941 1.99 -28.56 79. D(C 4,C 2,C 0,H 1) 101.61 -0.010366 7.77 109.39 80. D(C 8,C 2,C 0,H 1) -77.26 -0.010423 7.70 -69.56 81. D(C 8,C 2,C 0,C 3) 150.58 -0.000998 1.91 152.49 82. D(C 13,C 3,C 0,H 1) -101.05 0.010394 -7.83 -108.88 83. D(C 9,C 3,C 0,C 2) -150.02 0.000853 -1.83 -151.85 84. D(C 9,C 3,C 0,H 1) 77.78 0.010286 -7.61 70.17 85. D(C 13,C 3,C 0,C 2) 31.15 0.000961 -2.05 29.10 86. D(N 22,C 4,C 2,C 8) -176.77 0.000693 -0.75 -177.52 87. D(N 22,C 4,C 2,C 0) 4.32 0.000657 -0.83 3.49 88. D(C 5,C 4,C 2,C 0) -177.69 -0.000709 0.39 -177.30 89. D(C 5,C 4,C 2,C 8) 1.22 -0.000673 0.47 1.68 90. D(C 6,C 5,C 4,N 22) 177.78 -0.000759 0.83 178.60 91. D(C 6,C 5,C 4,C 2) -0.17 0.000568 -0.41 -0.58 92. D(H 14,C 5,C 4,C 2) 179.94 0.000391 -0.34 179.61 93. D(H 14,C 5,C 4,N 22) -2.11 -0.000936 0.90 -1.21 94. D(H 15,C 6,C 5,H 14) 0.01 -0.000017 0.06 0.07 95. D(H 15,C 6,C 5,C 4) -179.87 -0.000192 0.13 -179.74 96. D(C 7,C 6,C 5,H 14) 179.21 0.000097 0.01 179.22 97. D(C 7,C 6,C 5,C 4) -0.67 -0.000078 0.08 -0.59 98. D(H 16,C 7,C 6,H 15) -0.24 -0.000019 0.04 -0.20 99. D(H 16,C 7,C 6,C 5) -179.43 -0.000139 0.09 -179.34 100. D(C 8,C 7,C 6,H 15) 179.65 -0.000158 0.13 179.78 101. D(C 8,C 7,C 6,C 5) 0.46 -0.000277 0.17 0.63 102. D(C 2,C 8,C 7,H 16) -179.49 -0.000014 -0.02 -179.51 103. D(C 2,C 8,C 7,C 6) 0.62 0.000125 -0.10 0.52 104. D(H 17,C 8,C 2,C 4) 179.31 0.000156 -0.13 179.18 105. D(H 17,C 8,C 2,C 0) -1.83 0.000198 -0.05 -1.88 106. D(H 17,C 8,C 7,C 6) 179.85 0.000328 -0.19 179.66 107. D(C 7,C 8,C 2,C 4) -1.45 0.000347 -0.22 -1.67 108. D(C 7,C 8,C 2,C 0) 177.41 0.000389 -0.14 177.27 109. D(H 17,C 8,C 7,H 16) -0.26 0.000190 -0.11 -0.37 110. D(H 20,C 9,C 3,C 13) -178.98 -0.000048 0.05 -178.93 111. D(H 20,C 9,C 3,C 0) 2.20 0.000079 -0.17 2.02 112. D(C 10,C 9,C 3,C 13) 1.59 -0.000177 0.09 1.68 113. D(C 10,C 9,C 3,C 0) -177.23 -0.000050 -0.13 -177.36 114. D(H 21,C 10,C 9,H 20) 0.30 -0.000148 0.08 0.38 115. D(H 21,C 10,C 9,C 3) 179.72 -0.000009 0.03 179.76 116. D(C 11,C 10,C 9,H 20) -179.99 -0.000131 0.04 -179.95 117. D(C 11,C 10,C 9,C 3) -0.57 0.000008 -0.00 -0.57 118. D(H 18,C 11,C 10,H 21) 0.03 -0.000053 0.01 0.05 119. D(H 18,C 11,C 10,C 9) -179.67 -0.000070 0.05 -179.62 120. D(C 12,C 11,C 10,H 21) 178.90 0.000152 -0.10 178.80 121. D(C 12,C 11,C 10,C 9) -0.81 0.000135 -0.06 -0.87 122. D(H 19,C 12,C 11,H 18) 0.28 -0.000179 0.09 0.37 123. D(H 19,C 12,C 11,C 10) -178.59 -0.000375 0.20 -178.39 124. D(C 13,C 12,C 11,H 18) -180.00 0.000118 -0.08 -180.07 125. D(C 13,C 12,C 11,C 10) 1.13 -0.000079 0.04 1.17 126. D(N 22,C 13,C 12,H 19) 2.81 0.001073 -1.00 1.81 127. D(C 3,C 13,C 12,H 19) 179.63 0.000192 -0.11 179.52 128. D(C 3,C 13,C 12,C 11) -0.09 -0.000114 0.05 -0.04 129. D(N 22,C 13,C 3,C 9) 175.65 -0.000785 0.77 176.42 130. D(N 22,C 13,C 3,C 0) -5.48 -0.000900 0.99 -4.49 131. D(N 22,C 13,C 12,C 11) -176.91 0.000767 -0.83 -177.74 132. D(C 12,C 13,C 3,C 9) -1.25 0.000208 -0.11 -1.36 133. D(C 12,C 13,C 3,C 0) 177.62 0.000094 0.10 177.72 134. D(C 4,N 22,C 13,C 12) 153.92 -0.001285 1.36 155.28 135. D(C 4,N 22,C 13,C 3) -22.90 -0.000396 0.49 -22.42 136. D(C 23,N 22,C 4,C 5) 17.55 0.001464 -1.33 16.22 137. D(C 23,N 22,C 4,C 2) -164.50 0.000132 -0.11 -164.60 138. D(C 13,N 22,C 4,C 5) -154.42 0.001811 -1.78 -156.20 139. D(C 23,N 22,C 13,C 3) 165.33 0.000012 0.01 165.34 140. D(C 13,N 22,C 4,C 2) 23.53 0.000480 -0.56 22.97 141. D(C 23,N 22,C 13,C 12) -17.84 -0.000876 0.89 -16.96 142. D(H 26,C 23,N 22,C 13) 104.69 0.001040 -0.80 103.89 143. D(H 26,C 23,N 22,C 4) -67.10 0.001416 -1.32 -68.41 144. D(H 25,C 23,N 22,C 13) -134.05 0.001448 -0.95 -135.01 145. D(H 25,C 23,N 22,C 4) 54.16 0.001824 -1.47 52.69 146. D(H 24,C 23,N 22,C 13) -16.71 0.000483 -0.48 -17.19 147. D(H 24,C 23,N 22,C 4) 171.50 0.000859 -0.99 170.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.019053 0.205280 -0.522471 H -0.027867 -0.297998 -1.488948 C 1.291088 0.795187 -0.180785 C -1.118021 1.029485 -0.187846 C 1.400423 2.204608 -0.166966 C 2.640051 2.791454 0.105693 C 3.743118 2.002392 0.370758 C 3.638616 0.618513 0.383205 C 2.418021 0.029177 0.113809 C -2.367070 0.486133 0.111385 C -3.457854 1.289870 0.376442 C -3.305417 2.669146 0.356203 C -2.075032 3.239540 0.092524 C -0.963374 2.435603 -0.183450 H 2.741923 3.867570 0.113835 H 4.693548 2.478009 0.583833 H 4.504344 0.004972 0.602115 H 2.323911 -1.051125 0.114646 H -4.151604 3.312256 0.568410 H -1.980040 4.315728 0.109254 H -2.471924 -0.593179 0.122844 H -4.420138 0.846370 0.602782 N 0.284860 2.970474 -0.404535 C 0.453874 4.362435 -0.719736 H -0.490615 4.782226 -1.039919 H 1.155314 4.470148 -1.546285 H 0.822691 4.945337 0.126081 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.036005 0.387923 -0.987326 1 H 1.0000 0 1.008 -0.052661 -0.563134 -2.813703 2 C 6.0000 0 12.011 2.439804 1.502685 -0.341633 3 C 6.0000 0 12.011 -2.112753 1.945445 -0.354978 4 C 6.0000 0 12.011 2.646416 4.166106 -0.315520 5 C 6.0000 0 12.011 4.988973 5.275083 0.199731 6 C 6.0000 0 12.011 7.073468 3.783973 0.700632 7 C 6.0000 0 12.011 6.875988 1.168820 0.724152 8 C 6.0000 0 12.011 4.569398 0.055137 0.215069 9 C 6.0000 0 12.011 -4.473114 0.918658 0.210487 10 C 6.0000 0 12.011 -6.534397 2.437501 0.711372 11 C 6.0000 0 12.011 -6.246333 5.043954 0.673125 12 C 6.0000 0 12.011 -3.921243 6.121844 0.174845 13 C 6.0000 0 12.011 -1.820513 4.602622 -0.346670 14 H 1.0000 0 1.008 5.181483 7.308648 0.215117 15 H 1.0000 0 1.008 8.869520 4.682758 1.103285 16 H 1.0000 0 1.008 8.511976 0.009396 1.137832 17 H 1.0000 0 1.008 4.391555 -1.986339 0.216649 18 H 1.0000 0 1.008 -7.845395 6.259256 1.074139 19 H 1.0000 0 1.008 -3.741733 8.155544 0.206461 20 H 1.0000 0 1.008 -4.671259 -1.120947 0.232142 21 H 1.0000 0 1.008 -8.352851 1.599407 1.139093 22 N 7.0000 0 14.007 0.538308 5.613383 -0.764460 23 C 6.0000 0 12.011 0.857697 8.243808 -1.360105 24 H 1.0000 0 1.008 -0.927127 9.037097 -1.965162 25 H 1.0000 0 1.008 2.183228 8.447355 -2.922056 26 H 1.0000 0 1.008 1.554661 9.345333 0.238259 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.090672967329 0.00000000 0.00000000 C 1 2 0 1.443195438322 115.86976498 0.00000000 C 1 2 3 1.443684609614 115.78180800 137.33239521 C 3 1 2 1.413723642882 118.55399523 109.47240598 C 5 3 1 1.398358848717 119.26536097 182.72721867 C 6 5 3 1.381895580274 120.35725351 359.41089969 C 7 6 5 1.387875304117 120.72857460 359.41041911 C 8 7 6 1.381934274440 119.33971893 0.63805649 C 4 1 2 1.394595360921 122.18949471 70.06013447 C 10 4 1 1.380600781354 121.46634793 182.66165220 C 11 10 4 1.387821292728 119.27479580 359.42772871 C 12 11 10 1.381565530175 120.72524905 359.12345046 C 13 12 11 1.399379089189 120.52522911 1.17058741 H 6 5 3 1.080958272228 120.18545289 179.60980184 H 7 6 5 1.083940916964 119.14806312 180.26343322 H 8 7 6 1.083438061821 120.41808011 180.65985842 H 9 8 7 1.084394195670 120.08947689 179.64615981 H 12 11 10 1.083814983650 120.07349325 180.37856897 H 13 12 11 1.080501503025 119.11423195 181.61796541 H 10 4 1 1.084453811810 118.46555354 2.04026905 H 11 10 4 1.083472613647 120.23281744 179.75491878 N 5 3 1 1.373852241834 119.42436197 3.54735536 C 23 5 3 1.437175157788 118.83928232 195.40281804 H 24 23 5 1.082034783885 109.75536309 170.52853044 H 24 23 5 1.089405275441 109.74802891 52.71085673 H 24 23 5 1.091425129575 112.77083330 291.60262607 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.061073209923 0.00000000 0.00000000 C 1 2 0 2.727244136153 115.86976498 0.00000000 C 1 2 3 2.728168535928 115.78180800 137.33239521 C 3 1 2 2.671550514097 118.55399523 109.47240598 C 5 3 1 2.642515261020 119.26536097 182.72721867 C 6 5 3 2.611404192393 120.35725351 359.41089969 C 7 6 5 2.622704232813 120.72857460 359.41041911 C 8 7 6 2.611477313771 119.33971893 0.63805649 C 4 1 2 2.635403299777 122.18949471 70.06013447 C 10 4 1 2.608957377037 121.46634793 182.66165220 C 11 10 4 2.622602166080 119.27479580 359.42772871 C 12 11 10 2.610780488097 120.72524905 359.12345046 C 13 12 11 2.644443236103 120.52522911 1.17058741 H 6 5 3 2.042715096708 120.18545289 179.60980184 H 7 6 5 2.048351478413 119.14806312 180.26343322 H 8 7 6 2.047401219907 120.41808011 180.65985842 H 9 8 7 2.049208051030 120.08947689 179.64615981 H 12 11 10 2.048113498938 120.07349325 180.37856897 H 13 12 11 2.041851928008 119.11423195 181.61796541 H 10 4 1 2.049320709208 118.46555354 2.04026905 H 11 10 4 2.047466513396 120.23281744 179.75491878 N 5 3 1 2.596204485540 119.42436197 3.54735536 C 23 5 3 2.715867454694 118.83928232 195.40281804 H 24 23 5 2.044749408919 109.75536309 170.52853044 H 24 23 5 2.058677619432 109.74802891 52.71085673 H 24 23 5 2.062494590576 112.77083330 291.60262607 ************************************************************ * 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 ... 5.755e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.043 sec Total time needed ... 0.092 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30996 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30996 Total number of batches ... 498 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 134.73 (63.26%) Average number of basis functions per batch ... 355.73 (66.24%) Average number of large shells per batch ... 101.58 (75.39%) Average number of large basis fcns per batch ... 262.92 (73.91%) Maximum spatial batch extension ... 22.41, 17.87, 18.71 au Average spatial batch extension ... 0.42, 0.37, 0.43 au Time for grid setup = 0.174 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11413 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11413 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 141.64 (66.50%) Average number of basis functions per batch ... 374.84 (69.80%) Average number of large shells per batch ... 108.44 (76.56%) Average number of large basis fcns per batch ... 283.72 (75.69%) Maximum spatial batch extension ... 16.21, 12.77, 12.73 au Average spatial batch extension ... 0.46, 0.44, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14391 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14391 Total number of batches ... 237 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 140.06 (65.76%) Average number of basis functions per batch ... 369.74 (68.85%) Average number of large shells per batch ... 107.81 (76.97%) Average number of large basis fcns per batch ... 281.61 (76.16%) Maximum spatial batch extension ... 18.42, 14.82, 13.47 au Average spatial batch extension ... 0.45, 0.43, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27164 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27164 Total number of batches ... 439 Average number of points per batch ... 61 Average number of grid points per atom ... 1006 Average number of shells per batch ... 135.82 (63.77%) Average number of basis functions per batch ... 358.68 (66.79%) Average number of large shells per batch ... 103.29 (76.05%) Average number of large basis fcns per batch ... 268.36 (74.82%) Maximum spatial batch extension ... 22.12, 16.71, 16.00 au Average spatial batch extension ... 0.45, 0.39, 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 = 0.523 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 738 GEPOL Volume ... 1601.7674 GEPOL Surface-area ... 820.3276 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -594.3288683365 0.000000000000 0.00508607 0.00004265 0.0068818 0.006701425 1 -594.3294850672 -0.000616730644 0.00428370 0.00004407 0.0061875 0.006047021 2 -594.3305129402 -0.001027873028 0.00726285 0.00006892 0.0049595 0.004877992 3 -594.3317297467 -0.001216806518 0.01026556 0.00010092 0.0029871 0.002935559 4 -594.3324358945 -0.000706147793 0.00025764 0.00000486 0.0004330 0.000289805 *** 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 -594.33244053 -0.0000046312 0.000098 0.000098 0.000893 0.000011 *** Restarting incremental Fock matrix formation *** 6 -594.33244065 -0.0000001248 0.000055 0.000341 0.000506 0.000005 7 -594.33244051 0.0000001404 0.000098 0.000280 0.000142 0.000002 8 -594.33244089 -0.0000003801 0.000029 0.000106 0.000142 0.000002 9 -594.33244087 0.0000000169 0.000021 0.000059 0.000050 0.000001 10 -594.33244092 -0.0000000444 0.000006 0.000028 0.000026 0.000000 11 -594.33244092 -0.0000000038 0.000008 0.000015 0.000016 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118359 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118359 Total number of batches ... 1865 Average number of points per batch ... 63 Average number of grid points per atom ... 4384 Average number of shells per batch ... 125.44 (58.89%) Average number of basis functions per batch ... 328.00 (61.08%) Average number of large shells per batch ... 93.11 (74.23%) Average number of large basis fcns per batch ... 238.10 (72.59%) Maximum spatial batch extension ... 15.12, 13.66, 14.92 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.001185391 Integrated number of electrons ... 103.000121063 Previous integrated no of electrons ... 103.015488495 Old exchange energy = -9.704778640 Eh New exchange energy = -9.704726341 Eh Exchange energy change after final integration = 0.000052299 Eh Total energy after final integration = -594.331203258 Eh Final COS-X integration done in = 12.878 sec Total Energy : -594.33120326 Eh -16172.57424 eV Last Energy change ... -2.7010e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.759171 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009171 Total SCF time: 0 days 0 hours 1 min 48 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.331203257778 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.002390813 -0.023104458 0.008940729 2 H : 0.001746990 0.017657352 -0.010126148 3 C : 0.001914666 0.003224275 0.001155051 4 C : -0.001272609 0.003372527 0.001446259 5 C : -0.005421754 0.002677236 -0.007913351 6 C : 0.001069518 0.001452621 0.002497063 7 C : -0.000725461 -0.000146792 0.000152193 8 C : 0.000473871 0.000763805 0.000331127 9 C : -0.003697957 -0.000498359 0.004492876 10 C : 0.003372983 -0.001095508 0.004474892 11 C : -0.000196660 0.000750167 0.000171076 12 C : 0.000758731 -0.000378178 0.000255563 13 C : -0.001221111 0.001843366 0.002241888 14 C : 0.006031064 0.000384916 -0.009488474 15 H : -0.000249293 -0.000386294 -0.000265795 16 H : 0.000002887 -0.000150507 0.000059609 17 H : 0.000001019 -0.000070269 -0.000159697 18 H : 0.000444709 0.000165805 0.000175986 19 H : -0.000075025 -0.000213680 0.000028331 20 H : 0.000351522 -0.000478306 -0.000856794 21 H : -0.000429720 0.000244627 0.000237663 22 H : -0.000000871 -0.000087070 -0.000097106 23 N : -0.000658870 -0.002528693 0.002999203 24 C : 0.000577620 -0.002040654 0.000702838 25 H : 0.001149666 -0.000568991 0.001202962 26 H : -0.002134534 0.000155638 -0.000039308 27 H : 0.000527757 -0.000635206 -0.001498467 Difference to translation invariance: : -0.0000516787 0.0003093712 0.0011201676 Norm of the cartesian gradient ... 0.0376237639 RMS gradient ... 0.0041804182 MAX gradient ... 0.0231044579 ------- TIMINGS ------- Total SCF gradient time ... 23.632 sec One electron gradient .... 0.268 sec ( 1.1%) Prescreening matrices .... 0.270 sec ( 1.1%) RI-J Coulomb gradient .... 2.073 sec ( 8.8%) COSX gradient .... 12.878 sec ( 54.5%) XC gradient .... 5.512 sec ( 23.3%) CPCM gradient .... 1.878 sec ( 7.9%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.859 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.331203258 Eh Current gradient norm .... 0.037623764 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 .... 0.743466824 Lowest eigenvalues of augmented Hessian: -0.018659731 0.015824043 0.016028562 0.020439106 0.020896542 Length of the computed step .... 0.899532833 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.018660 iter: 1 x= -0.028722 g= 71.470758 f(x)= 0.719159 iter: 2 x= -0.041318 g= 23.677636 f(x)= 0.298233 iter: 3 x= -0.053985 g= 8.910398 f(x)= 0.112872 iter: 4 x= -0.062036 g= 4.256866 f(x)= 0.034272 iter: 5 x= -0.064117 g= 2.884281 f(x)= 0.006003 iter: 6 x= -0.064221 g= 2.628496 f(x)= 0.000272 iter: 7 x= -0.064221 g= 2.616597 f(x)= 0.000001 iter: 8 x= -0.064221 g= 2.616570 f(x)= 0.000000 iter: 9 x= -0.064221 g= 2.616570 f(x)= 0.000000 The output lambda is .... -0.064221 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0468201430 RMS(Int)= 0.5187290786 Iter 1: RMS(Cart)= 0.0018930193 RMS(Int)= 0.0014190374 Iter 2: RMS(Cart)= 0.0002330827 RMS(Int)= 0.0001983499 Iter 3: RMS(Cart)= 0.0000282597 RMS(Int)= 0.0000235152 Iter 4: RMS(Cart)= 0.0000038141 RMS(Int)= 0.0000032435 Iter 5: RMS(Cart)= 0.0000004656 RMS(Int)= 0.0000003893 Iter 6: RMS(Cart)= 0.0000000622 RMS(Int)= 0.0000000529 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0062765497 0.0000050000 NO RMS gradient 0.0019639645 0.0001000000 NO MAX gradient 0.0100279627 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1403618805 0.0040000000 NO ........................................................ Max(Bonds) 0.0081 Max(Angles) 1.83 Max(Dihed) 8.04 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) 1.0907 0.000782 -0.0028 1.0878 2. B(C 2,C 0) 1.4432 0.000668 -0.0081 1.4351 3. B(C 3,C 0) 1.4437 0.000595 -0.0079 1.4358 4. B(C 4,C 2) 1.4137 -0.000374 0.0036 1.4174 5. B(C 5,C 4) 1.3984 0.001019 0.0002 1.3985 6. B(C 6,C 5) 1.3819 -0.000377 0.0000 1.3819 7. B(C 7,C 6) 1.3879 -0.000209 0.0003 1.3882 8. B(C 8,C 7) 1.3819 0.000523 -0.0012 1.3808 9. B(C 8,C 2) 1.3941 -0.001407 0.0027 1.3968 10. B(C 9,C 3) 1.3946 -0.001336 0.0027 1.3972 11. B(C 10,C 9) 1.3806 0.000396 -0.0011 1.3795 12. B(C 11,C 10) 1.3878 -0.000200 0.0003 1.3881 13. B(C 12,C 11) 1.3816 -0.000385 -0.0001 1.3815 14. B(C 13,C 12) 1.3994 0.001020 0.0003 1.3997 15. B(C 13,C 3) 1.4146 -0.000475 0.0039 1.4185 16. B(H 14,C 5) 1.0810 -0.000428 0.0003 1.0813 17. B(H 15,C 6) 1.0839 -0.000067 0.0001 1.0841 18. B(H 16,C 7) 1.0834 0.000010 -0.0001 1.0833 19. B(H 17,C 8) 1.0844 -0.000186 0.0002 1.0846 20. B(H 18,C 11) 1.0838 -0.000073 0.0001 1.0840 21. B(H 19,C 12) 1.0805 -0.000462 0.0004 1.0809 22. B(H 20,C 9) 1.0845 -0.000197 0.0003 1.0847 23. B(H 21,C 10) 1.0835 0.000008 -0.0001 1.0834 24. B(N 22,C 13) 1.3759 -0.006593 0.0025 1.3784 25. B(N 22,C 4) 1.3739 -0.006667 0.0028 1.3766 26. B(C 23,N 22) 1.4372 -0.003069 0.0029 1.4401 27. B(H 24,C 23) 1.0820 -0.001576 0.0009 1.0830 28. B(H 25,C 23) 1.0894 -0.001281 0.0004 1.0898 29. B(H 26,C 23) 1.0914 -0.001374 0.0010 1.0924 30. A(C 2,C 0,C 3) 113.95 -0.002735 1.08 115.03 31. A(H 1,C 0,C 3) 115.78 -0.001698 1.83 117.61 32. A(H 1,C 0,C 2) 115.87 -0.001722 1.83 117.70 33. A(C 0,C 2,C 4) 118.55 -0.000677 0.14 118.70 34. A(C 4,C 2,C 8) 118.90 0.000786 -0.24 118.66 35. A(C 0,C 2,C 8) 122.54 -0.000113 0.10 122.64 36. A(C 0,C 3,C 9) 122.19 0.000129 -0.01 122.18 37. A(C 0,C 3,C 13) 118.82 -0.000900 0.23 119.05 38. A(C 9,C 3,C 13) 118.98 0.000765 -0.22 118.76 39. A(C 2,C 4,C 5) 119.27 -0.000213 -0.03 119.24 40. A(C 5,C 4,N 22) 121.31 -0.001144 0.15 121.46 41. A(C 2,C 4,N 22) 119.42 0.001343 -0.12 119.31 42. A(C 4,C 5,C 6) 120.36 -0.000482 0.06 120.42 43. A(C 4,C 5,H 14) 120.19 -0.000033 0.12 120.30 44. A(C 6,C 5,H 14) 119.46 0.000515 -0.18 119.28 45. A(C 5,C 6,C 7) 120.73 0.000200 0.08 120.81 46. A(C 7,C 6,H 15) 120.12 -0.000263 0.04 120.15 47. A(C 5,C 6,H 15) 119.15 0.000063 -0.12 119.03 48. A(C 6,C 7,H 16) 120.42 0.000000 0.02 120.43 49. A(C 6,C 7,C 8) 119.34 0.000198 -0.09 119.25 50. A(C 8,C 7,H 16) 120.24 -0.000198 0.08 120.32 51. A(C 7,C 8,H 17) 120.09 -0.000215 0.07 120.16 52. A(C 2,C 8,H 17) 118.52 0.000699 -0.28 118.24 53. A(C 2,C 8,C 7) 121.39 -0.000483 0.21 121.60 54. A(C 3,C 9,C 10) 121.47 -0.000528 0.23 121.70 55. A(C 10,C 9,H 20) 120.07 -0.000246 0.07 120.14 56. A(C 3,C 9,H 20) 118.47 0.000773 -0.30 118.16 57. A(C 9,C 10,C 11) 119.27 0.000265 -0.12 119.15 58. A(C 11,C 10,H 21) 120.49 -0.000046 0.04 120.53 59. A(C 9,C 10,H 21) 120.23 -0.000218 0.09 120.32 60. A(C 10,C 11,C 12) 120.73 0.000189 0.09 120.82 61. A(C 12,C 11,H 18) 119.19 0.000115 -0.13 119.05 62. A(C 10,C 11,H 18) 120.07 -0.000302 0.04 120.11 63. A(C 13,C 12,H 19) 120.36 -0.000326 0.21 120.57 64. A(C 11,C 12,H 19) 119.11 0.000882 -0.30 118.81 65. A(C 11,C 12,C 13) 120.53 -0.000555 0.10 120.62 66. A(C 12,C 13,N 22) 121.94 -0.001480 0.30 122.24 67. A(C 3,C 13,N 22) 119.02 0.001588 -0.20 118.82 68. A(C 3,C 13,C 12) 119.00 -0.000136 -0.08 118.92 69. A(C 13,N 22,C 23) 121.23 0.000202 -0.19 121.04 70. A(C 4,N 22,C 23) 118.84 -0.000279 -0.05 118.79 71. A(C 4,N 22,C 13) 119.48 0.000007 0.29 119.77 72. A(H 25,C 23,H 26) 108.52 -0.000146 -0.19 108.33 73. A(H 24,C 23,H 26) 108.49 0.000027 0.01 108.49 74. A(N 22,C 23,H 26) 112.77 0.000633 0.06 112.83 75. A(H 24,C 23,H 25) 107.41 -0.000457 0.51 107.91 76. A(N 22,C 23,H 25) 109.75 0.000420 -0.04 109.71 77. A(N 22,C 23,H 24) 109.76 -0.000531 -0.32 109.44 78. D(C 4,C 2,C 0,C 3) -28.63 -0.001785 2.16 -26.47 79. D(C 4,C 2,C 0,H 1) 109.47 -0.009986 7.99 117.47 80. D(C 8,C 2,C 0,H 1) -69.45 -0.009760 7.77 -61.68 81. D(C 8,C 2,C 0,C 3) 152.44 -0.001559 1.93 154.38 82. D(C 13,C 3,C 0,H 1) -108.97 0.010028 -8.04 -117.01 83. D(C 9,C 3,C 0,C 2) -151.80 0.001467 -1.88 -153.68 84. D(C 9,C 3,C 0,H 1) 70.06 0.009670 -7.71 62.35 85. D(C 13,C 3,C 0,C 2) 29.17 0.001824 -2.21 26.96 86. D(N 22,C 4,C 2,C 8) -177.49 0.000755 -0.66 -178.15 87. D(N 22,C 4,C 2,C 0) 3.55 0.000981 -0.88 2.67 88. D(C 5,C 4,C 2,C 0) -177.27 -0.000067 0.02 -177.25 89. D(C 5,C 4,C 2,C 8) 1.69 -0.000294 0.24 1.93 90. D(C 6,C 5,C 4,N 22) 178.57 -0.000769 0.69 179.26 91. D(C 6,C 5,C 4,C 2) -0.59 0.000278 -0.22 -0.81 92. D(H 14,C 5,C 4,C 2) 179.61 0.000238 -0.20 179.41 93. D(H 14,C 5,C 4,N 22) -1.23 -0.000809 0.71 -0.52 94. D(H 15,C 6,C 5,H 14) 0.07 -0.000055 0.06 0.12 95. D(H 15,C 6,C 5,C 4) -179.74 -0.000093 0.07 -179.66 96. D(C 7,C 6,C 5,H 14) 179.21 -0.000042 0.05 179.26 97. D(C 7,C 6,C 5,C 4) -0.59 -0.000080 0.07 -0.52 98. D(H 16,C 7,C 6,H 15) -0.20 -0.000089 0.08 -0.12 99. D(H 16,C 7,C 6,C 5) -179.34 -0.000105 0.08 -179.26 100. D(C 8,C 7,C 6,H 15) 179.78 -0.000058 0.05 179.83 101. D(C 8,C 7,C 6,C 5) 0.64 -0.000074 0.06 0.70 102. D(C 2,C 8,C 7,H 16) -179.51 0.000067 -0.05 -179.56 103. D(C 2,C 8,C 7,C 6) 0.51 0.000035 -0.03 0.48 104. D(H 17,C 8,C 2,C 4) 179.18 0.000141 -0.12 179.06 105. D(H 17,C 8,C 2,C 0) -1.90 -0.000100 0.11 -1.79 106. D(H 17,C 8,C 7,C 6) 179.65 0.000047 -0.03 179.61 107. D(C 7,C 8,C 2,C 4) -1.67 0.000145 -0.12 -1.80 108. D(C 7,C 8,C 2,C 0) 177.25 -0.000096 0.11 177.35 109. D(H 17,C 8,C 7,H 16) -0.38 0.000078 -0.05 -0.43 110. D(H 20,C 9,C 3,C 13) -178.93 -0.000062 0.06 -178.87 111. D(H 20,C 9,C 3,C 0) 2.04 0.000312 -0.27 1.77 112. D(C 10,C 9,C 3,C 13) 1.69 -0.000029 0.03 1.72 113. D(C 10,C 9,C 3,C 0) -177.34 0.000345 -0.31 -177.64 114. D(H 21,C 10,C 9,H 20) 0.39 -0.000037 0.02 0.41 115. D(H 21,C 10,C 9,C 3) 179.75 -0.000064 0.05 179.81 116. D(C 11,C 10,C 9,H 20) -179.94 0.000091 -0.08 -180.02 117. D(C 11,C 10,C 9,C 3) -0.57 0.000064 -0.05 -0.62 118. D(H 18,C 11,C 10,H 21) 0.05 0.000015 -0.02 0.03 119. D(H 18,C 11,C 10,C 9) -179.62 -0.000112 0.08 -179.54 120. D(C 12,C 11,C 10,H 21) 178.80 0.000092 -0.08 178.72 121. D(C 12,C 11,C 10,C 9) -0.88 -0.000036 0.02 -0.86 122. D(H 19,C 12,C 11,H 18) 0.37 -0.000096 0.06 0.43 123. D(H 19,C 12,C 11,C 10) -178.38 -0.000167 0.11 -178.27 124. D(C 13,C 12,C 11,H 18) 179.93 0.000045 -0.04 179.88 125. D(C 13,C 12,C 11,C 10) 1.17 -0.000026 0.01 1.18 126. D(N 22,C 13,C 12,H 19) 1.83 0.000939 -0.82 1.01 127. D(C 3,C 13,C 12,H 19) 179.52 0.000194 -0.13 179.39 128. D(C 3,C 13,C 12,C 11) -0.03 0.000046 -0.02 -0.05 129. D(N 22,C 13,C 3,C 9) 176.39 -0.000825 0.70 177.08 130. D(N 22,C 13,C 3,C 0) -4.55 -0.001177 1.02 -3.53 131. D(N 22,C 13,C 12,C 11) -177.72 0.000791 -0.72 -178.44 132. D(C 12,C 13,C 3,C 9) -1.37 -0.000031 0.01 -1.36 133. D(C 12,C 13,C 3,C 0) 177.69 -0.000383 0.33 178.02 134. D(C 4,N 22,C 13,C 12) 155.25 -0.001572 1.34 156.58 135. D(C 4,N 22,C 13,C 3) -22.44 -0.000788 0.63 -21.81 136. D(C 23,N 22,C 4,C 5) 16.24 0.001350 -1.19 15.05 137. D(C 23,N 22,C 4,C 2) -164.60 0.000288 -0.27 -164.87 138. D(C 13,N 22,C 4,C 5) -156.16 0.001924 -1.62 -157.78 139. D(C 23,N 22,C 13,C 3) 165.34 -0.000162 0.18 165.52 140. D(C 13,N 22,C 4,C 2) 23.00 0.000862 -0.69 22.30 141. D(C 23,N 22,C 13,C 12) -16.97 -0.000946 0.89 -16.08 142. D(H 26,C 23,N 22,C 13) 103.87 0.000651 -0.66 103.21 143. D(H 26,C 23,N 22,C 4) -68.40 0.001252 -1.13 -69.53 144. D(H 25,C 23,N 22,C 13) -135.02 0.001187 -0.88 -135.90 145. D(H 25,C 23,N 22,C 4) 52.71 0.001788 -1.35 51.36 146. D(H 24,C 23,N 22,C 13) -17.20 0.000565 -0.48 -17.68 147. D(H 24,C 23,N 22,C 4) 170.53 0.001166 -0.95 169.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.019341 0.211406 -0.481594 H -0.038704 -0.408195 -1.373846 C 1.290974 0.797748 -0.167014 C -1.117434 1.033774 -0.176119 C 1.404696 2.210486 -0.151903 C 2.651827 2.792916 0.095675 C 3.757758 2.001106 0.339742 C 3.651911 0.617057 0.354863 C 2.426100 0.031488 0.107808 C -2.374673 0.491252 0.102060 C -3.471373 1.291363 0.346979 C -3.319354 2.671000 0.329047 C -2.085711 3.243994 0.087572 C -0.966017 2.444155 -0.168879 H 2.760017 3.868750 0.101661 H 4.712423 2.476417 0.534449 H 4.520433 0.002453 0.558744 H 2.327880 -1.048697 0.109695 H -4.169030 3.314390 0.526679 H -1.998482 4.321121 0.109146 H -2.475332 -0.588738 0.112301 H -4.436683 0.846758 0.557246 N 0.286147 2.978888 -0.382419 C 0.454929 4.375083 -0.692168 H -0.490300 4.787682 -1.022499 H 1.171970 4.487172 -1.505136 H 0.808566 4.958784 0.160791 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.036549 0.399500 -0.910081 1 H 1.0000 0 1.008 -0.073139 -0.771377 -2.596193 2 C 6.0000 0 12.011 2.439588 1.507524 -0.315611 3 C 6.0000 0 12.011 -2.111643 1.953550 -0.332817 4 C 6.0000 0 12.011 2.654491 4.177214 -0.287056 5 C 6.0000 0 12.011 5.011227 5.277846 0.180799 6 C 6.0000 0 12.011 7.101133 3.781542 0.642019 7 C 6.0000 0 12.011 6.901112 1.166069 0.670593 8 C 6.0000 0 12.011 4.584664 0.059505 0.203728 9 C 6.0000 0 12.011 -4.487482 0.928331 0.192866 10 C 6.0000 0 12.011 -6.559944 2.440322 0.655695 11 C 6.0000 0 12.011 -6.272671 5.047458 0.621809 12 C 6.0000 0 12.011 -3.941423 6.130259 0.165487 13 C 6.0000 0 12.011 -1.825508 4.618783 -0.319135 14 H 1.0000 0 1.008 5.215675 7.310878 0.192112 15 H 1.0000 0 1.008 8.905188 4.679749 1.009962 16 H 1.0000 0 1.008 8.542380 0.004636 1.055872 17 H 1.0000 0 1.008 4.399057 -1.981750 0.207294 18 H 1.0000 0 1.008 -7.878326 6.263289 0.995278 19 H 1.0000 0 1.008 -3.776584 8.165734 0.206256 20 H 1.0000 0 1.008 -4.677699 -1.112554 0.212219 21 H 1.0000 0 1.008 -8.384115 1.600141 1.053042 22 N 7.0000 0 14.007 0.540739 5.629282 -0.722667 23 C 6.0000 0 12.011 0.859692 8.267708 -1.308007 24 H 1.0000 0 1.008 -0.926532 9.047409 -1.932244 25 H 1.0000 0 1.008 2.214702 8.479526 -2.844295 26 H 1.0000 0 1.008 1.527968 9.370744 0.303852 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.087836802521 0.00000000 0.00000000 C 1 2 0 1.435203136837 117.37103553 0.00000000 C 1 2 3 1.435917905590 117.28705488 143.15775005 C 3 1 2 1.417389129355 118.72640657 117.51429330 C 5 3 1 1.398518882234 119.24404115 182.77248939 C 6 5 3 1.381887982121 120.41835879 359.18276343 C 7 6 5 1.388172237301 120.80985627 359.47685188 C 8 7 6 1.380775282545 119.24662790 0.70367008 C 4 1 2 1.397270691414 122.16211216 62.28399649 C 10 4 1 1.379461074090 121.70108366 182.37589195 C 11 10 4 1.388103024148 119.15140850 359.38306862 C 12 11 10 1.381487544288 120.81644293 359.14093294 C 13 12 11 1.399722750890 120.62042451 1.18282727 H 6 5 3 1.081277077265 120.30289325 179.40664669 H 7 6 5 1.084073551169 119.02976971 180.33974343 H 8 7 6 1.083344517604 120.43473582 180.74522245 H 9 8 7 1.084643192278 120.16052811 179.60805712 H 12 11 10 1.083955007497 120.11500438 180.45553911 H 13 12 11 1.080868583429 118.81004249 181.73746650 H 10 4 1 1.084719005165 118.16140011 1.77984764 H 11 10 4 1.083378220558 120.31843139 179.80442590 N 5 3 1 1.376491924650 119.30224226 2.70807303 C 23 5 3 1.440066584629 118.81639937 195.13403591 H 24 23 5 1.082965996558 109.43241875 169.59061873 H 24 23 5 1.089784081920 109.71217605 51.37238869 H 24 23 5 1.092384988943 112.83328919 290.48398534 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.055713635165 0.00000000 0.00000000 C 1 2 0 2.712140875167 117.37103553 0.00000000 C 1 2 3 2.713491592359 117.28705488 143.15775005 C 3 1 2 2.678477279678 118.72640657 117.51429330 C 5 3 1 2.642817680540 119.24404115 182.77248939 C 6 5 3 2.611389833966 120.41835879 359.18276343 C 7 6 5 2.623265355211 120.80985627 359.47685188 C 8 7 6 2.609287136498 119.24662790 0.70367008 C 4 1 2 2.640458941727 122.16211216 62.28399649 C 10 4 1 2.606803642436 121.70108366 182.37589195 C 11 10 4 2.623134561308 119.15140850 359.38306862 C 12 11 10 2.610633116127 120.81644293 359.14093294 C 13 12 11 2.645092662601 120.62042451 1.18282727 H 6 5 3 2.043317550918 120.30289325 179.40664669 H 7 6 5 2.048602120736 119.02976971 180.33974343 H 8 7 6 2.047224446956 120.43473582 180.74522245 H 9 8 7 2.049678586428 120.16052811 179.60805712 H 12 11 10 2.048378105661 120.11500438 180.45553911 H 13 12 11 2.042545609440 118.81004249 181.73746650 H 10 4 1 2.049821852022 118.16140011 1.77984764 H 11 10 4 2.047288136310 120.31843139 179.80442590 N 5 3 1 2.601192763143 119.30224226 2.70807303 C 23 5 3 2.721331459561 118.81639937 195.13403591 H 24 23 5 2.046509145844 109.43241875 169.59061873 H 24 23 5 2.059393459936 109.71217605 51.37238869 H 24 23 5 2.064308461909 112.83328919 290.48398534 ************************************************************ * 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 ... 5.766e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.043 sec Total time needed ... 0.092 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31007 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31007 Total number of batches ... 498 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 134.16 (62.98%) Average number of basis functions per batch ... 354.00 (65.92%) Average number of large shells per batch ... 101.41 (75.59%) Average number of large basis fcns per batch ... 262.31 (74.10%) Maximum spatial batch extension ... 18.14, 17.43, 14.91 au Average spatial batch extension ... 0.40, 0.35, 0.44 au Time for grid setup = 0.164 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11409 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11409 Total number of batches ... 192 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 141.20 (66.29%) Average number of basis functions per batch ... 373.20 (69.50%) Average number of large shells per batch ... 108.40 (76.77%) Average number of large basis fcns per batch ... 283.04 (75.84%) Maximum spatial batch extension ... 16.21, 12.60, 12.70 au Average spatial batch extension ... 0.47, 0.42, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14390 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14390 Total number of batches ... 238 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 139.94 (65.70%) Average number of basis functions per batch ... 368.97 (68.71%) Average number of large shells per batch ... 107.94 (77.13%) Average number of large basis fcns per batch ... 282.45 (76.55%) Maximum spatial batch extension ... 16.93, 13.23, 13.44 au Average spatial batch extension ... 0.45, 0.41, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27170 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27170 Total number of batches ... 437 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 135.41 (63.57%) Average number of basis functions per batch ... 357.34 (66.54%) Average number of large shells per batch ... 102.36 (75.59%) Average number of large basis fcns per batch ... 265.50 (74.30%) Maximum spatial batch extension ... 19.78, 16.71, 15.01 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 = 0.537 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 742 GEPOL Volume ... 1602.2181 GEPOL Surface-area ... 820.3353 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -594.3354248680 0.000000000000 0.00558464 0.00005050 0.0064781 0.006485093 1 -594.3360035063 -0.000578638347 0.00341708 0.00004143 0.0058208 0.005856085 2 -594.3369815956 -0.000978089234 0.00543948 0.00006493 0.0046755 0.004700854 3 -594.3381198674 -0.001138271858 0.00616925 0.00010199 0.0028141 0.002826996 *** 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 -594.33878117 -0.0006613031 0.000191 0.000191 0.000806 0.000009 *** Restarting incremental Fock matrix formation *** 5 -594.33878277 -0.0000016001 0.000078 0.000462 0.000944 0.000009 6 -594.33878214 0.0000006298 0.000124 0.000262 0.000161 0.000002 7 -594.33878323 -0.0000010938 0.000028 0.000160 0.000337 0.000003 8 -594.33878320 0.0000000308 0.000046 0.000094 0.000020 0.000000 9 -594.33878327 -0.0000000660 0.000005 0.000028 0.000076 0.000001 10 -594.33878329 -0.0000000225 0.000004 0.000016 0.000014 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118361 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118361 Total number of batches ... 1864 Average number of points per batch ... 63 Average number of grid points per atom ... 4384 Average number of shells per batch ... 125.66 (59.00%) Average number of basis functions per batch ... 328.51 (61.17%) Average number of large shells per batch ... 93.02 (74.02%) Average number of large basis fcns per batch ... 237.52 (72.30%) Maximum spatial batch extension ... 18.61, 13.68, 14.89 au Average spatial batch extension ... 0.26, 0.25, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001404470 Integrated number of electrons ... 103.000079070 Previous integrated no of electrons ... 103.018163798 Old exchange energy = -9.703758435 Eh New exchange energy = -9.703705688 Eh Exchange energy change after final integration = 0.000052748 Eh Total energy after final integration = -594.337326098 Eh Final COS-X integration done in = 12.777 sec Total Energy : -594.33732610 Eh -16172.74085 eV Last Energy change ... -2.3603e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760063 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010063 Total SCF time: 0 days 0 hours 1 min 40 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.337326098293 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.002276557 -0.021016217 0.008552114 2 H : 0.001594201 0.016053803 -0.011400838 3 C : 0.000657659 0.001028298 0.001518894 4 C : -0.000385693 0.001129627 0.001878985 5 C : -0.004050454 0.002936896 -0.006568272 6 C : 0.002369819 0.001078910 0.002104884 7 C : -0.001492093 -0.000188881 -0.000173067 8 C : 0.000829986 0.000178130 0.000476303 9 C : -0.002552707 0.000417806 0.004986619 10 C : 0.002480783 0.000024387 0.004943992 11 C : -0.000755895 0.000211784 0.000349270 12 C : 0.001547887 -0.000444983 -0.000113215 13 C : -0.002613756 0.001448153 0.002084847 14 C : 0.004877804 0.001627073 -0.008595771 15 H : 0.000083185 -0.000250700 -0.000132359 16 H : 0.000035768 -0.000007224 0.000083411 17 H : -0.000004311 -0.000005140 -0.000120784 18 H : 0.000193725 0.000096973 0.000122858 19 H : -0.000084123 -0.000061171 0.000054813 20 H : -0.000092631 -0.000253547 -0.000534553 21 H : -0.000180121 0.000135785 0.000173569 22 H : 0.000017358 -0.000021602 -0.000043061 23 N : -0.000931872 -0.002430737 0.001734280 24 C : 0.000922291 -0.000745576 -0.000094955 25 H : 0.000241715 -0.000693947 0.001437712 26 H : -0.001301469 0.000218907 0.000011472 27 H : 0.000746630 -0.000006609 -0.001282691 Difference to translation invariance: : -0.0001228707 0.0004601979 0.0014544581 Norm of the cartesian gradient ... 0.0346281306 RMS gradient ... 0.0038475701 MAX gradient ... 0.0210162172 ------- TIMINGS ------- Total SCF gradient time ... 23.653 sec One electron gradient .... 0.268 sec ( 1.1%) Prescreening matrices .... 0.269 sec ( 1.1%) RI-J Coulomb gradient .... 2.079 sec ( 8.8%) COSX gradient .... 12.902 sec ( 54.5%) XC gradient .... 5.555 sec ( 23.5%) CPCM gradient .... 1.882 sec ( 8.0%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.863 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.337326098 Eh Current gradient norm .... 0.034628131 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 .... 0.730621458 Lowest eigenvalues of augmented Hessian: -0.018753399 0.015858508 0.016029130 0.020455234 0.020850414 Length of the computed step .... 0.934523267 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.018753 iter: 1 x= -0.028300 g= 82.052337 f(x)= 0.783334 iter: 2 x= -0.040398 g= 26.981918 f(x)= 0.326411 iter: 3 x= -0.052905 g= 9.995713 f(x)= 0.125021 iter: 4 x= -0.061329 g= 4.643422 f(x)= 0.039116 iter: 5 x= -0.063763 g= 3.038639 f(x)= 0.007395 iter: 6 x= -0.063910 g= 2.716446 f(x)= 0.000402 iter: 7 x= -0.063911 g= 2.698363 f(x)= 0.000001 iter: 8 x= -0.063911 g= 2.698302 f(x)= 0.000000 iter: 9 x= -0.063911 g= 2.698302 f(x)= 0.000000 The output lambda is .... -0.063911 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0472034144 RMS(Int)= 0.0248387437 Iter 1: RMS(Cart)= 0.0018510498 RMS(Int)= 0.0013595689 Iter 2: RMS(Cart)= 0.0002186681 RMS(Int)= 0.0001900133 Iter 3: RMS(Cart)= 0.0000256662 RMS(Int)= 0.0000214494 Iter 4: RMS(Cart)= 0.0000034533 RMS(Int)= 0.0000030172 Iter 5: RMS(Cart)= 0.0000004057 RMS(Int)= 0.0000003413 Iter 6: RMS(Cart)= 0.0000000547 RMS(Int)= 0.0000000478 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0061228405 0.0000050000 NO RMS gradient 0.0017760011 0.0001000000 NO MAX gradient 0.0096077561 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1411707733 0.0040000000 NO ........................................................ Max(Bonds) 0.0074 Max(Angles) 1.34 Max(Dihed) 8.09 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) 1.0878 0.000174 -0.0019 1.0859 2. B(C 2,C 0) 1.4352 0.000611 -0.0074 1.4278 3. B(C 3,C 0) 1.4359 0.000520 -0.0071 1.4288 4. B(C 4,C 2) 1.4174 0.001252 0.0014 1.4188 5. B(C 5,C 4) 1.3985 0.002022 -0.0018 1.3967 6. B(C 6,C 5) 1.3819 -0.000757 0.0007 1.3826 7. B(C 7,C 6) 1.3882 -0.000285 0.0005 1.3887 8. B(C 8,C 7) 1.3808 0.000244 -0.0010 1.3798 9. B(C 8,C 2) 1.3969 -0.000853 0.0027 1.3995 10. B(C 9,C 3) 1.3973 -0.000844 0.0027 1.3999 11. B(C 10,C 9) 1.3795 0.000085 -0.0009 1.3786 12. B(C 11,C 10) 1.3881 -0.000290 0.0005 1.3886 13. B(C 12,C 11) 1.3815 -0.000798 0.0007 1.3822 14. B(C 13,C 12) 1.3997 0.002205 -0.0019 1.3978 15. B(C 13,C 3) 1.4185 0.001248 0.0016 1.4201 16. B(H 14,C 5) 1.0813 -0.000262 0.0004 1.0816 17. B(H 15,C 6) 1.0841 0.000028 -0.0000 1.0841 18. B(H 16,C 7) 1.0833 -0.000019 -0.0000 1.0833 19. B(H 17,C 8) 1.0846 -0.000094 0.0002 1.0849 20. B(H 18,C 11) 1.0840 0.000019 0.0000 1.0840 21. B(H 19,C 12) 1.0809 -0.000284 0.0004 1.0813 22. B(H 20,C 9) 1.0847 -0.000105 0.0002 1.0850 23. B(H 21,C 10) 1.0834 -0.000024 -0.0000 1.0834 24. B(N 22,C 13) 1.3782 -0.003858 0.0033 1.3815 25. B(N 22,C 4) 1.3765 -0.003767 0.0033 1.3798 26. B(C 23,N 22) 1.4401 -0.001152 0.0020 1.4421 27. B(H 24,C 23) 1.0830 -0.000910 0.0011 1.0841 28. B(H 25,C 23) 1.0898 -0.000795 0.0007 1.0905 29. B(H 26,C 23) 1.0924 -0.000816 0.0011 1.0935 30. A(C 2,C 0,C 3) 114.89 -0.002451 1.12 116.01 31. A(H 1,C 0,C 3) 117.29 -0.001007 1.34 118.63 32. A(H 1,C 0,C 2) 117.37 -0.000977 1.33 118.70 33. A(C 0,C 2,C 4) 118.73 -0.000269 0.17 118.89 34. A(C 4,C 2,C 8) 118.65 0.000330 -0.22 118.43 35. A(C 0,C 2,C 8) 122.62 -0.000066 0.05 122.67 36. A(C 0,C 3,C 9) 122.16 -0.000165 0.01 122.17 37. A(C 0,C 3,C 13) 119.08 -0.000255 0.21 119.29 38. A(C 9,C 3,C 13) 118.76 0.000415 -0.22 118.54 39. A(C 2,C 4,C 5) 119.24 -0.000800 0.09 119.34 40. A(C 5,C 4,N 22) 121.45 -0.000131 0.04 121.50 41. A(C 2,C 4,N 22) 119.30 0.000932 -0.14 119.17 42. A(C 4,C 5,C 6) 120.42 -0.000287 0.07 120.48 43. A(C 4,C 5,H 14) 120.30 0.000223 0.05 120.35 44. A(C 6,C 5,H 14) 119.28 0.000064 -0.11 119.17 45. A(C 5,C 6,C 7) 120.81 0.000708 -0.04 120.77 46. A(C 7,C 6,H 15) 120.15 -0.000405 0.08 120.23 47. A(C 5,C 6,H 15) 119.03 -0.000304 -0.04 118.99 48. A(C 6,C 7,H 16) 120.43 0.000110 -0.02 120.42 49. A(C 6,C 7,C 8) 119.25 -0.000135 -0.02 119.23 50. A(C 8,C 7,H 16) 120.32 0.000025 0.03 120.35 51. A(C 7,C 8,H 17) 120.16 -0.000296 0.09 120.25 52. A(C 2,C 8,H 17) 118.23 0.000110 -0.20 118.03 53. A(C 2,C 8,C 7) 121.60 0.000185 0.11 121.71 54. A(C 3,C 9,C 10) 121.70 0.000213 0.12 121.82 55. A(C 10,C 9,H 20) 120.13 -0.000327 0.09 120.23 56. A(C 3,C 9,H 20) 118.16 0.000113 -0.21 117.95 57. A(C 9,C 10,C 11) 119.15 -0.000151 -0.03 119.12 58. A(C 11,C 10,H 21) 120.53 0.000122 -0.01 120.52 59. A(C 9,C 10,H 21) 120.32 0.000031 0.04 120.35 60. A(C 10,C 11,C 12) 120.82 0.000732 -0.04 120.78 61. A(C 12,C 11,H 18) 119.06 -0.000263 -0.06 119.00 62. A(C 10,C 11,H 18) 120.12 -0.000469 0.09 120.21 63. A(C 13,C 12,H 19) 120.57 0.000068 0.13 120.69 64. A(C 11,C 12,H 19) 118.81 0.000184 -0.21 118.60 65. A(C 11,C 12,C 13) 120.62 -0.000252 0.08 120.70 66. A(C 12,C 13,N 22) 122.24 0.000007 0.11 122.35 67. A(C 3,C 13,N 22) 118.81 0.000936 -0.18 118.63 68. A(C 3,C 13,C 12) 118.93 -0.000959 0.08 119.01 69. A(C 13,N 22,C 23) 121.06 0.000310 -0.20 120.87 70. A(C 4,N 22,C 23) 118.82 0.000095 -0.08 118.74 71. A(C 4,N 22,C 13) 119.72 -0.000472 0.33 120.05 72. A(H 25,C 23,H 26) 108.33 -0.000558 -0.03 108.30 73. A(H 24,C 23,H 26) 108.49 -0.000007 0.04 108.53 74. A(N 22,C 23,H 26) 112.83 0.001205 -0.15 112.69 75. A(H 24,C 23,H 25) 107.91 0.000185 0.28 108.19 76. A(N 22,C 23,H 25) 109.71 0.000478 -0.11 109.60 77. A(N 22,C 23,H 24) 109.43 -0.001333 -0.01 109.43 78. D(C 4,C 2,C 0,C 3) -26.51 -0.002464 2.44 -24.07 79. D(C 4,C 2,C 0,H 1) 117.51 -0.009550 8.04 125.55 80. D(C 8,C 2,C 0,H 1) -61.62 -0.009180 7.72 -53.90 81. D(C 8,C 2,C 0,C 3) 154.36 -0.002094 2.12 156.48 82. D(C 13,C 3,C 0,H 1) -117.06 0.009608 -8.09 -125.15 83. D(C 9,C 3,C 0,C 2) -153.66 0.002057 -2.09 -155.75 84. D(C 9,C 3,C 0,H 1) 62.28 0.009125 -7.68 54.60 85. D(C 13,C 3,C 0,C 2) 26.99 0.002540 -2.50 24.49 86. D(N 22,C 4,C 2,C 8) -178.12 0.000761 -0.66 -178.79 87. D(N 22,C 4,C 2,C 0) 2.71 0.001119 -0.97 1.74 88. D(C 5,C 4,C 2,C 0) -177.23 0.000304 -0.27 -177.50 89. D(C 5,C 4,C 2,C 8) 1.94 -0.000054 0.04 1.98 90. D(C 6,C 5,C 4,N 22) 179.25 -0.000750 0.65 179.90 91. D(C 6,C 5,C 4,C 2) -0.82 0.000084 -0.07 -0.88 92. D(H 14,C 5,C 4,C 2) 179.41 0.000136 -0.11 179.29 93. D(H 14,C 5,C 4,N 22) -0.53 -0.000697 0.60 0.08 94. D(H 15,C 6,C 5,H 14) 0.12 -0.000073 0.07 0.18 95. D(H 15,C 6,C 5,C 4) -179.66 -0.000021 0.02 -179.64 96. D(C 7,C 6,C 5,H 14) 179.26 -0.000123 0.11 179.37 97. D(C 7,C 6,C 5,C 4) -0.52 -0.000071 0.06 -0.46 98. D(H 16,C 7,C 6,H 15) -0.13 -0.000118 0.10 -0.03 99. D(H 16,C 7,C 6,C 5) -179.25 -0.000068 0.06 -179.20 100. D(C 8,C 7,C 6,H 15) 179.83 -0.000003 0.01 179.84 101. D(C 8,C 7,C 6,C 5) 0.70 0.000047 -0.03 0.67 102. D(C 2,C 8,C 7,H 16) -179.56 0.000103 -0.08 -179.64 103. D(C 2,C 8,C 7,C 6) 0.48 -0.000012 0.01 0.49 104. D(H 17,C 8,C 2,C 4) 179.06 0.000107 -0.09 178.97 105. D(H 17,C 8,C 2,C 0) -1.80 -0.000267 0.23 -1.57 106. D(H 17,C 8,C 7,C 6) 179.61 -0.000106 0.09 179.69 107. D(C 7,C 8,C 2,C 4) -1.80 0.000011 -0.01 -1.81 108. D(C 7,C 8,C 2,C 0) 177.34 -0.000363 0.31 177.64 109. D(H 17,C 8,C 7,H 16) -0.43 0.000009 -0.00 -0.44 110. D(H 20,C 9,C 3,C 13) -178.87 -0.000055 0.05 -178.83 111. D(H 20,C 9,C 3,C 0) 1.78 0.000430 -0.36 1.42 112. D(C 10,C 9,C 3,C 13) 1.73 0.000064 -0.05 1.67 113. D(C 10,C 9,C 3,C 0) -177.62 0.000549 -0.46 -178.09 114. D(H 21,C 10,C 9,H 20) 0.41 0.000028 -0.03 0.39 115. D(H 21,C 10,C 9,C 3) 179.80 -0.000091 0.07 179.87 116. D(C 11,C 10,C 9,H 20) 179.99 0.000195 -0.16 179.84 117. D(C 11,C 10,C 9,C 3) -0.62 0.000076 -0.06 -0.68 118. D(H 18,C 11,C 10,H 21) 0.03 0.000051 -0.05 -0.01 119. D(H 18,C 11,C 10,C 9) -179.54 -0.000116 0.08 -179.46 120. D(C 12,C 11,C 10,H 21) 178.72 0.000040 -0.03 178.68 121. D(C 12,C 11,C 10,C 9) -0.86 -0.000127 0.10 -0.76 122. D(H 19,C 12,C 11,H 18) 0.44 -0.000035 0.02 0.45 123. D(H 19,C 12,C 11,C 10) -178.26 -0.000021 0.00 -178.26 124. D(C 13,C 12,C 11,H 18) 179.88 0.000004 -0.01 179.87 125. D(C 13,C 12,C 11,C 10) 1.18 0.000018 -0.02 1.16 126. D(N 22,C 13,C 12,H 19) 1.02 0.000816 -0.71 0.31 127. D(C 3,C 13,C 12,H 19) 179.39 0.000159 -0.12 179.28 128. D(C 3,C 13,C 12,C 11) -0.04 0.000119 -0.08 -0.13 129. D(N 22,C 13,C 3,C 9) 177.06 -0.000801 0.70 177.76 130. D(N 22,C 13,C 3,C 0) -3.57 -0.001271 1.10 -2.48 131. D(N 22,C 13,C 12,C 11) -178.42 0.000776 -0.68 -179.10 132. D(C 12,C 13,C 3,C 9) -1.37 -0.000153 0.12 -1.25 133. D(C 12,C 13,C 3,C 0) 178.00 -0.000623 0.52 178.52 134. D(C 4,N 22,C 13,C 12) 156.55 -0.001590 1.35 157.89 135. D(C 4,N 22,C 13,C 3) -21.83 -0.000904 0.74 -21.09 136. D(C 23,N 22,C 4,C 5) 15.07 0.001236 -1.07 13.99 137. D(C 23,N 22,C 4,C 2) -164.87 0.000403 -0.35 -165.22 138. D(C 13,N 22,C 4,C 5) -157.74 0.001812 -1.52 -159.27 139. D(C 23,N 22,C 13,C 3) 165.52 -0.000298 0.27 165.79 140. D(C 13,N 22,C 4,C 2) 22.32 0.000979 -0.80 21.52 141. D(C 23,N 22,C 13,C 12) -16.10 -0.000984 0.87 -15.23 142. D(H 26,C 23,N 22,C 13) 103.20 0.000495 -0.55 102.65 143. D(H 26,C 23,N 22,C 4) -69.52 0.001137 -1.05 -70.56 144. D(H 25,C 23,N 22,C 13) -135.91 0.000927 -0.76 -136.67 145. D(H 25,C 23,N 22,C 4) 51.37 0.001569 -1.26 50.11 146. D(H 24,C 23,N 22,C 13) -17.70 0.000640 -0.50 -18.19 147. D(H 24,C 23,N 22,C 4) 169.59 0.001282 -0.99 168.60 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.019814 0.216773 -0.438273 H -0.048377 -0.507453 -1.244532 C 1.291711 0.800260 -0.154159 C -1.117656 1.037159 -0.164586 C 1.409519 2.214086 -0.138242 C 2.660125 2.794167 0.086016 C 3.770981 2.001800 0.309032 C 3.664603 0.617275 0.324075 C 2.434809 0.033501 0.099172 C -2.382916 0.495447 0.091407 C -3.483862 1.294223 0.315988 C -3.331649 2.674406 0.301658 C -2.093101 3.247160 0.081710 C -0.969923 2.449492 -0.155240 H 2.770680 3.870132 0.090203 H 4.728768 2.477642 0.486274 H 4.536305 0.002203 0.512208 H 2.333816 -1.046648 0.102170 H -4.183680 3.319003 0.484739 H -2.009405 4.324922 0.106396 H -2.480946 -0.585038 0.101112 H -4.452528 0.849500 0.509822 N 0.286872 2.984679 -0.360609 C 0.454985 4.384533 -0.663453 H -0.488361 4.795318 -1.004824 H 1.186310 4.500342 -1.464024 H 0.794985 4.964725 0.198840 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.037443 0.409641 -0.828216 1 H 1.0000 0 1.008 -0.091419 -0.958947 -2.351824 2 C 6.0000 0 12.011 2.440980 1.512273 -0.291318 3 C 6.0000 0 12.011 -2.112063 1.959946 -0.311023 4 C 6.0000 0 12.011 2.663605 4.184017 -0.261240 5 C 6.0000 0 12.011 5.026908 5.280210 0.162546 6 C 6.0000 0 12.011 7.126122 3.782854 0.583987 7 C 6.0000 0 12.011 6.925095 1.166481 0.612412 8 C 6.0000 0 12.011 4.601122 0.063308 0.187407 9 C 6.0000 0 12.011 -4.503059 0.936259 0.172735 10 C 6.0000 0 12.011 -6.583545 2.445726 0.597131 11 C 6.0000 0 12.011 -6.295904 5.053895 0.570051 12 C 6.0000 0 12.011 -3.955387 6.136242 0.154409 13 C 6.0000 0 12.011 -1.832889 4.628870 -0.293361 14 H 1.0000 0 1.008 5.235826 7.313490 0.170458 15 H 1.0000 0 1.008 8.936077 4.682065 0.918924 16 H 1.0000 0 1.008 8.572374 0.004164 0.967932 17 H 1.0000 0 1.008 4.410273 -1.977878 0.193073 18 H 1.0000 0 1.008 -7.906010 6.272006 0.916025 19 H 1.0000 0 1.008 -3.797226 8.172919 0.201058 20 H 1.0000 0 1.008 -4.688308 -1.105562 0.191075 21 H 1.0000 0 1.008 -8.414058 1.605322 0.963424 22 N 7.0000 0 14.007 0.542110 5.640225 -0.681453 23 C 6.0000 0 12.011 0.859796 8.285566 -1.253745 24 H 1.0000 0 1.008 -0.922868 9.061838 -1.898843 25 H 1.0000 0 1.008 2.241801 8.504415 -2.766604 26 H 1.0000 0 1.008 1.502303 9.381971 0.375754 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.085912404548 0.00000000 0.00000000 C 1 2 0 1.427900559602 118.43725650 0.00000000 C 1 2 3 1.428907061331 118.36773112 148.91032457 C 3 1 2 1.418815028142 118.90700010 125.58468233 C 5 3 1 1.396710866854 119.34101874 182.52719952 C 6 5 3 1.382600130905 120.48336932 359.11003009 C 7 6 5 1.388687231302 120.76918343 359.53768697 C 8 7 6 1.379770173562 119.23144107 0.67486682 C 4 1 2 1.399953353765 122.16201888 54.55542041 C 10 4 1 1.378608173832 121.82623247 181.93433653 C 11 10 4 1.388625509091 119.12170961 359.32560292 C 12 11 10 1.382181498199 120.77914297 359.23305508 C 13 12 11 1.397835850150 120.69856148 1.15924367 H 6 5 3 1.081638237503 120.34998511 179.29262015 H 7 6 5 1.084064607541 118.99141060 180.36023910 H 8 7 6 1.083315459969 120.41814428 180.80194705 H 9 8 7 1.084864004898 120.25035401 179.68661047 H 12 11 10 1.083965358060 120.20840437 180.53897272 H 13 12 11 1.081289367141 118.60436948 181.75027962 H 10 4 1 1.084966696452 117.94648534 1.42871453 H 11 10 4 1.083357226463 120.35428248 179.87339046 N 5 3 1 1.379708382448 119.15567053 1.77353635 C 23 5 3 1.442070421349 118.76103094 194.78300755 H 24 23 5 1.084056594547 109.42218047 168.60903468 H 24 23 5 1.090487221943 109.59969058 50.12521105 H 24 23 5 1.093514286255 112.68654006 289.45040253 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.052077050023 0.00000000 0.00000000 C 1 2 0 2.698341004121 118.43725650 0.00000000 C 1 2 3 2.700243016743 118.36773112 148.91032457 C 3 1 2 2.681171837880 118.90700010 125.58468233 C 5 3 1 2.639401026626 119.34101874 182.52719952 C 6 5 3 2.612735600134 120.48336932 359.11003009 C 7 6 5 2.624238552835 120.76918343 359.53768697 C 8 7 6 2.607387755786 119.23144107 0.67486682 C 4 1 2 2.645528438880 122.16201888 54.55542041 C 10 4 1 2.605191894528 121.82623247 181.93433653 C 11 10 4 2.624121914759 119.12170961 359.32560292 C 12 11 10 2.611944498970 120.77914297 359.23305508 C 13 12 11 2.641526936961 120.69856148 1.15924367 H 6 5 3 2.044000044858 120.34998511 179.29262015 H 7 6 5 2.048585219729 118.99141060 180.36023910 H 8 7 6 2.047169535985 120.41814428 180.80194705 H 9 8 7 2.050095861807 120.25035401 179.68661047 H 12 11 10 2.048397665392 120.20840437 180.53897272 H 13 12 11 2.043340775418 118.60436948 181.75027962 H 10 4 1 2.050289920720 117.94648534 1.42871453 H 11 10 4 2.047248463219 120.35428248 179.87339046 N 5 3 1 2.607270987502 119.15567053 1.77353635 C 23 5 3 2.725118162178 118.76103094 194.78300755 H 24 23 5 2.048570077365 109.42218047 168.60903468 H 24 23 5 2.060722202013 109.59969058 50.12521105 H 24 23 5 2.066442524552 112.68654006 289.45040253 ************************************************************ * 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 ... 5.760e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.043 sec Total time needed ... 0.091 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30999 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30999 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 135.92 (63.81%) Average number of basis functions per batch ... 358.86 (66.83%) Average number of large shells per batch ... 102.70 (75.56%) Average number of large basis fcns per batch ... 266.83 (74.35%) Maximum spatial batch extension ... 18.15, 17.92, 15.70 au Average spatial batch extension ... 0.37, 0.40, 0.43 au Time for grid setup = 0.158 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11409 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11409 Total number of batches ... 190 Average number of points per batch ... 60 Average number of grid points per atom ... 423 Average number of shells per batch ... 143.12 (67.19%) Average number of basis functions per batch ... 378.64 (70.51%) Average number of large shells per batch ... 111.48 (77.89%) Average number of large basis fcns per batch ... 293.32 (77.47%) Maximum spatial batch extension ... 13.51, 14.89, 12.66 au Average spatial batch extension ... 0.47, 0.56, 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14388 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14388 Total number of batches ... 237 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 143.19 (67.23%) Average number of basis functions per batch ... 379.32 (70.64%) Average number of large shells per batch ... 110.23 (76.98%) Average number of large basis fcns per batch ... 289.19 (76.24%) Maximum spatial batch extension ... 13.51, 15.62, 14.04 au Average spatial batch extension ... 0.43, 0.55, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27157 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27157 Total number of batches ... 435 Average number of points per batch ... 62 Average number of grid points per atom ... 1006 Average number of shells per batch ... 136.34 (64.01%) Average number of basis functions per batch ... 360.27 (67.09%) Average number of large shells per batch ... 103.21 (75.70%) Average number of large basis fcns per batch ... 267.86 (74.35%) Maximum spatial batch extension ... 17.43, 17.37, 14.86 au Average spatial batch extension ... 0.39, 0.41, 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 = 0.517 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 781 GEPOL Volume ... 1603.1892 GEPOL Surface-area ... 818.7960 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 -594.3413536979 0.000000000000 0.00777138 0.00006263 0.0059381 0.006530401 1 -594.3419305254 -0.000576827447 0.00377421 0.00004616 0.0053325 0.005896008 2 -594.3429012282 -0.000970702822 0.00556460 0.00007639 0.0042862 0.004729132 3 -594.3440294645 -0.001128236320 0.00860294 0.00012975 0.0025750 0.002841158 *** 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 -594.34467977 -0.0006503049 0.000167 0.000167 0.001081 0.000010 *** Restarting incremental Fock matrix formation *** 5 -594.34468070 -0.0000009310 0.000085 0.000373 0.001230 0.000011 6 -594.34468023 0.0000004658 0.000139 0.000354 0.000122 0.000002 7 -594.34468106 -0.0000008283 0.000020 0.000121 0.000318 0.000002 8 -594.34468105 0.0000000171 0.000026 0.000057 0.000021 0.000000 9 -594.34468109 -0.0000000421 0.000004 0.000026 0.000084 0.000001 10 -594.34468109 -0.0000000047 0.000005 0.000012 0.000009 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118367 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118367 Total number of batches ... 1859 Average number of points per batch ... 63 Average number of grid points per atom ... 4384 Average number of shells per batch ... 125.44 (58.89%) Average number of basis functions per batch ... 327.92 (61.06%) Average number of large shells per batch ... 92.97 (74.12%) Average number of large basis fcns per batch ... 237.88 (72.54%) Maximum spatial batch extension ... 14.44, 13.27, 14.08 au Average spatial batch extension ... 0.25, 0.24, 0.25 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.001438197 Integrated number of electrons ... 103.000055517 Previous integrated no of electrons ... 103.019020563 Old exchange energy = -9.703172636 Eh New exchange energy = -9.703126109 Eh Exchange energy change after final integration = 0.000046527 Eh Total energy after final integration = -594.343196376 Eh Final COS-X integration done in = 12.751 sec Total Energy : -594.34319638 Eh -16172.90059 eV Last Energy change ... -7.6973e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760673 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010673 Total SCF time: 0 days 0 hours 1 min 40 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.343196376247 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.002051264 -0.019337116 0.008770310 2 H : 0.001420497 0.014217715 -0.012558918 3 C : -0.000261631 0.000691249 0.001431679 4 C : 0.000484882 0.000774478 0.001791635 5 C : -0.001115344 0.001947034 -0.005039496 6 C : 0.001832635 0.000362709 0.001529826 7 C : -0.001539239 -0.000112530 -0.000242289 8 C : 0.000874680 -0.000340941 0.000453632 9 C : -0.001514991 0.001010224 0.005233834 10 C : 0.001603857 0.000727607 0.005160406 11 C : -0.001004119 -0.000255699 0.000366772 12 C : 0.001592075 -0.000292597 -0.000209763 13 C : -0.002018905 0.000481831 0.001619346 14 C : 0.001675635 0.001730093 -0.007337263 15 H : 0.000216425 -0.000009570 -0.000098293 16 H : 0.000035951 0.000104948 0.000081618 17 H : -0.000009023 0.000053833 -0.000064914 18 H : -0.000060414 0.000008891 0.000089477 19 H : -0.000061605 0.000079514 0.000061049 20 H : -0.000322190 0.000058161 -0.000358705 21 H : 0.000062915 0.000018853 0.000148851 22 H : 0.000025026 0.000040219 0.000021634 23 N : -0.000596215 -0.001664588 0.000892387 24 C : 0.000723193 0.000081550 -0.000709817 25 H : -0.000528250 -0.000412356 0.001349172 26 H : -0.000587596 0.000146209 -0.000267997 27 H : 0.000928247 0.000286004 -0.000676383 Difference to translation invariance: : -0.0001947678 0.0003957255 0.0014377917 Norm of the cartesian gradient ... 0.0316810065 RMS gradient ... 0.0035201118 MAX gradient ... 0.0193371164 ------- TIMINGS ------- Total SCF gradient time ... 23.855 sec One electron gradient .... 0.267 sec ( 1.1%) Prescreening matrices .... 0.270 sec ( 1.1%) RI-J Coulomb gradient .... 2.076 sec ( 8.7%) COSX gradient .... 12.912 sec ( 54.1%) XC gradient .... 5.441 sec ( 22.8%) CPCM gradient .... 1.953 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.932 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.343196376 Eh Current gradient norm .... 0.031681007 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 .... 0.731299466 Lowest eigenvalues of augmented Hessian: -0.017991343 0.015861953 0.016029117 0.020378326 0.020523130 Length of the computed step .... 0.932663769 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.017991 iter: 1 x= -0.027224 g= 84.470171 f(x)= 0.779862 iter: 2 x= -0.038908 g= 27.798245 f(x)= 0.324793 iter: 3 x= -0.050958 g= 10.312343 f(x)= 0.124266 iter: 4 x= -0.059036 g= 4.801383 f(x)= 0.038786 iter: 5 x= -0.061349 g= 3.150754 f(x)= 0.007289 iter: 6 x= -0.061488 g= 2.821184 f(x)= 0.000391 iter: 7 x= -0.061488 g= 2.802949 f(x)= 0.000001 iter: 8 x= -0.061488 g= 2.802890 f(x)= 0.000000 iter: 9 x= -0.061488 g= 2.802890 f(x)= 0.000000 The output lambda is .... -0.061488 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0485018056 RMS(Int)= 0.5178938521 Iter 1: RMS(Cart)= 0.0018311470 RMS(Int)= 0.0013039667 Iter 2: RMS(Cart)= 0.0002037284 RMS(Int)= 0.0001792023 Iter 3: RMS(Cart)= 0.0000232151 RMS(Int)= 0.0000194830 Iter 4: RMS(Cart)= 0.0000030748 RMS(Int)= 0.0000027393 Iter 5: RMS(Cart)= 0.0000003503 RMS(Int)= 0.0000002969 Iter 6: RMS(Cart)= 0.0000000469 RMS(Int)= 0.0000000417 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0058702780 0.0000050000 NO RMS gradient 0.0016449180 0.0001000000 NO MAX gradient 0.0091228226 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1402268799 0.0040000000 NO ........................................................ Max(Bonds) 0.0074 Max(Angles) 1.17 Max(Dihed) 8.03 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) 1.0859 -0.000199 -0.0010 1.0849 2. B(C 2,C 0) 1.4279 0.000904 -0.0074 1.4205 3. B(C 3,C 0) 1.4289 0.000925 -0.0073 1.4216 4. B(C 4,C 2) 1.4188 0.001425 0.0003 1.4191 5. B(C 5,C 4) 1.3967 0.001439 -0.0020 1.3947 6. B(C 6,C 5) 1.3826 -0.000799 0.0012 1.3838 7. B(C 7,C 6) 1.3887 -0.000203 0.0005 1.3892 8. B(C 8,C 7) 1.3798 0.000064 -0.0008 1.3789 9. B(C 8,C 2) 1.3996 -0.000368 0.0024 1.4019 10. B(C 9,C 3) 1.4000 -0.000342 0.0023 1.4023 11. B(C 10,C 9) 1.3786 -0.000022 -0.0007 1.3779 12. B(C 11,C 10) 1.3886 -0.000190 0.0005 1.3891 13. B(C 12,C 11) 1.3822 -0.000832 0.0012 1.3834 14. B(C 13,C 12) 1.3978 0.001632 -0.0022 1.3956 15. B(C 13,C 3) 1.4201 0.001484 0.0004 1.4205 16. B(H 14,C 5) 1.0816 -0.000001 0.0000 1.0817 17. B(H 15,C 6) 1.0841 0.000083 -0.0001 1.0839 18. B(H 16,C 7) 1.0833 -0.000044 0.0001 1.0834 19. B(H 17,C 8) 1.0849 0.000010 0.0001 1.0849 20. B(H 18,C 11) 1.0840 0.000082 -0.0001 1.0838 21. B(H 19,C 12) 1.0813 0.000009 0.0000 1.0813 22. B(H 20,C 9) 1.0850 -0.000009 0.0001 1.0851 23. B(H 21,C 10) 1.0834 -0.000045 0.0001 1.0834 24. B(N 22,C 13) 1.3814 -0.001299 0.0019 1.3833 25. B(N 22,C 4) 1.3797 -0.001103 0.0017 1.3814 26. B(C 23,N 22) 1.4421 0.000216 0.0005 1.4426 27. B(H 24,C 23) 1.0841 -0.000116 0.0002 1.0843 28. B(H 25,C 23) 1.0905 -0.000138 0.0001 1.0906 29. B(H 26,C 23) 1.0935 -0.000143 0.0004 1.0939 30. A(C 2,C 0,C 3) 115.87 -0.002289 1.17 117.04 31. A(H 1,C 0,C 3) 118.37 -0.000489 0.95 119.31 32. A(H 1,C 0,C 2) 118.44 -0.000433 0.93 119.37 33. A(C 0,C 2,C 4) 118.91 0.000220 0.11 119.02 34. A(C 4,C 2,C 8) 118.43 -0.000159 -0.14 118.29 35. A(C 0,C 2,C 8) 122.66 -0.000065 0.03 122.69 36. A(C 0,C 3,C 9) 122.16 -0.000324 0.03 122.19 37. A(C 0,C 3,C 13) 119.30 0.000380 0.12 119.42 38. A(C 9,C 3,C 13) 118.53 -0.000058 -0.15 118.39 39. A(C 2,C 4,C 5) 119.34 -0.000638 0.11 119.45 40. A(C 5,C 4,N 22) 121.50 0.000156 -0.01 121.49 41. A(C 2,C 4,N 22) 119.16 0.000490 -0.11 119.04 42. A(C 4,C 5,C 6) 120.48 -0.000078 0.05 120.54 43. A(C 4,C 5,H 14) 120.35 0.000236 0.01 120.36 44. A(C 6,C 5,H 14) 119.17 -0.000158 -0.06 119.11 45. A(C 5,C 6,C 7) 120.77 0.000718 -0.10 120.67 46. A(C 7,C 6,H 15) 120.23 -0.000298 0.08 120.31 47. A(C 5,C 6,H 15) 118.99 -0.000421 0.02 119.01 48. A(C 6,C 7,H 16) 120.42 0.000182 -0.04 120.38 49. A(C 6,C 7,C 8) 119.23 -0.000410 0.06 119.29 50. A(C 8,C 7,H 16) 120.35 0.000228 -0.02 120.33 51. A(C 7,C 8,H 17) 120.25 -0.000240 0.09 120.34 52. A(C 2,C 8,H 17) 118.03 -0.000324 -0.10 117.94 53. A(C 2,C 8,C 7) 121.71 0.000562 0.01 121.72 54. A(C 3,C 9,C 10) 121.83 0.000609 0.01 121.84 55. A(C 10,C 9,H 20) 120.23 -0.000256 0.09 120.31 56. A(C 3,C 9,H 20) 117.95 -0.000353 -0.10 117.85 57. A(C 9,C 10,C 11) 119.12 -0.000469 0.06 119.18 58. A(C 11,C 10,H 21) 120.52 0.000228 -0.04 120.48 59. A(C 9,C 10,H 21) 120.35 0.000243 -0.02 120.33 60. A(C 10,C 11,C 12) 120.78 0.000755 -0.10 120.68 61. A(C 12,C 11,H 18) 119.00 -0.000399 0.00 119.00 62. A(C 10,C 11,H 18) 120.21 -0.000358 0.10 120.30 63. A(C 13,C 12,H 19) 120.69 0.000238 0.06 120.75 64. A(C 11,C 12,H 19) 118.60 -0.000245 -0.11 118.50 65. A(C 11,C 12,C 13) 120.70 0.000006 0.05 120.75 66. A(C 12,C 13,N 22) 122.36 0.000515 -0.00 122.35 67. A(C 3,C 13,N 22) 118.62 0.000323 -0.12 118.50 68. A(C 3,C 13,C 12) 119.02 -0.000848 0.13 119.14 69. A(C 13,N 22,C 23) 120.89 0.000228 -0.17 120.72 70. A(C 4,N 22,C 23) 118.76 0.000409 -0.14 118.62 71. A(C 4,N 22,C 13) 120.00 -0.000701 0.37 120.37 72. A(H 25,C 23,H 26) 108.30 -0.000524 0.05 108.35 73. A(H 24,C 23,H 26) 108.53 0.000002 0.05 108.59 74. A(N 22,C 23,H 26) 112.69 0.001030 -0.20 112.49 75. A(H 24,C 23,H 25) 108.19 0.000474 0.09 108.28 76. A(N 22,C 23,H 25) 109.60 0.000322 -0.12 109.48 77. A(N 22,C 23,H 24) 109.42 -0.001307 0.14 109.57 78. D(C 4,C 2,C 0,C 3) -24.09 -0.002805 2.67 -21.42 79. D(C 4,C 2,C 0,H 1) 125.58 -0.009049 7.98 133.56 80. D(C 8,C 2,C 0,H 1) -53.85 -0.008648 7.66 -46.19 81. D(C 8,C 2,C 0,C 3) 156.48 -0.002404 2.35 158.82 82. D(C 13,C 3,C 0,H 1) -125.19 0.009123 -8.03 -133.22 83. D(C 9,C 3,C 0,C 2) -155.75 0.002416 -2.34 -158.10 84. D(C 9,C 3,C 0,H 1) 54.56 0.008637 -7.64 46.91 85. D(C 13,C 3,C 0,C 2) 24.50 0.002902 -2.73 21.77 86. D(N 22,C 4,C 2,C 8) -178.77 0.000784 -0.71 -179.48 87. D(N 22,C 4,C 2,C 0) 1.77 0.001167 -1.02 0.75 88. D(C 5,C 4,C 2,C 0) -177.47 0.000519 -0.45 -177.92 89. D(C 5,C 4,C 2,C 8) 1.99 0.000135 -0.14 1.85 90. D(C 6,C 5,C 4,N 22) 179.88 -0.000740 0.66 180.54 91. D(C 6,C 5,C 4,C 2) -0.89 -0.000074 0.07 -0.82 92. D(H 14,C 5,C 4,C 2) 179.29 0.000042 -0.03 179.26 93. D(H 14,C 5,C 4,N 22) 0.06 -0.000625 0.56 0.62 94. D(H 15,C 6,C 5,H 14) 0.18 -0.000078 0.07 0.25 95. D(H 15,C 6,C 5,C 4) -179.64 0.000035 -0.03 -179.67 96. D(C 7,C 6,C 5,H 14) 179.36 -0.000172 0.15 179.51 97. D(C 7,C 6,C 5,C 4) -0.46 -0.000058 0.05 -0.41 98. D(H 16,C 7,C 6,H 15) -0.03 -0.000111 0.09 0.06 99. D(H 16,C 7,C 6,C 5) -179.20 -0.000016 0.01 -179.19 100. D(C 8,C 7,C 6,H 15) 179.84 0.000031 -0.02 179.82 101. D(C 8,C 7,C 6,C 5) 0.67 0.000126 -0.11 0.57 102. D(C 2,C 8,C 7,H 16) -179.63 0.000102 -0.08 -179.71 103. D(C 2,C 8,C 7,C 6) 0.49 -0.000040 0.04 0.53 104. D(H 17,C 8,C 2,C 4) 178.97 0.000043 -0.02 178.95 105. D(H 17,C 8,C 2,C 0) -1.59 -0.000354 0.30 -1.28 106. D(H 17,C 8,C 7,C 6) 179.69 -0.000177 0.14 179.83 107. D(C 7,C 8,C 2,C 4) -1.81 -0.000091 0.09 -1.73 108. D(C 7,C 8,C 2,C 0) 177.62 -0.000488 0.41 178.03 109. D(H 17,C 8,C 7,H 16) -0.44 -0.000035 0.03 -0.41 110. D(H 20,C 9,C 3,C 13) -178.83 0.000001 -0.02 -178.85 111. D(H 20,C 9,C 3,C 0) 1.43 0.000482 -0.41 1.02 112. D(C 10,C 9,C 3,C 13) 1.68 0.000132 -0.13 1.55 113. D(C 10,C 9,C 3,C 0) -178.07 0.000613 -0.51 -178.58 114. D(H 21,C 10,C 9,H 20) 0.39 0.000059 -0.05 0.34 115. D(H 21,C 10,C 9,C 3) 179.87 -0.000075 0.05 179.93 116. D(C 11,C 10,C 9,H 20) 179.84 0.000220 -0.18 179.66 117. D(C 11,C 10,C 9,C 3) -0.67 0.000086 -0.08 -0.75 118. D(H 18,C 11,C 10,H 21) -0.01 0.000052 -0.04 -0.05 119. D(H 18,C 11,C 10,C 9) -179.46 -0.000110 0.09 -179.37 120. D(C 12,C 11,C 10,H 21) 178.68 -0.000024 0.03 178.71 121. D(C 12,C 11,C 10,C 9) -0.77 -0.000185 0.16 -0.61 122. D(H 19,C 12,C 11,H 18) 0.46 -0.000002 -0.00 0.46 123. D(H 19,C 12,C 11,C 10) -178.25 0.000072 -0.07 -178.32 124. D(C 13,C 12,C 11,H 18) 179.87 -0.000034 0.03 179.90 125. D(C 13,C 12,C 11,C 10) 1.16 0.000040 -0.04 1.12 126. D(N 22,C 13,C 12,H 19) 0.32 0.000739 -0.67 -0.35 127. D(C 3,C 13,C 12,H 19) 179.28 0.000152 -0.13 179.14 128. D(C 3,C 13,C 12,C 11) -0.12 0.000187 -0.16 -0.28 129. D(N 22,C 13,C 3,C 9) 177.74 -0.000818 0.76 178.49 130. D(N 22,C 13,C 3,C 0) -2.51 -0.001287 1.13 -1.38 131. D(N 22,C 13,C 12,C 11) -179.08 0.000775 -0.70 -179.78 132. D(C 12,C 13,C 3,C 9) -1.26 -0.000256 0.24 -1.02 133. D(C 12,C 13,C 3,C 0) 178.49 -0.000725 0.62 179.11 134. D(C 4,N 22,C 13,C 12) 157.86 -0.001578 1.41 159.27 135. D(C 4,N 22,C 13,C 3) -21.10 -0.000981 0.87 -20.23 136. D(C 23,N 22,C 4,C 5) 14.01 0.001127 -1.00 13.02 137. D(C 23,N 22,C 4,C 2) -165.22 0.000470 -0.41 -165.63 138. D(C 13,N 22,C 4,C 5) -159.24 0.001721 -1.51 -160.75 139. D(C 23,N 22,C 13,C 3) 165.79 -0.000385 0.34 166.13 140. D(C 13,N 22,C 4,C 2) 21.53 0.001064 -0.93 20.61 141. D(C 23,N 22,C 13,C 12) -15.24 -0.000981 0.88 -14.37 142. D(H 26,C 23,N 22,C 13) 102.64 0.000445 -0.48 102.15 143. D(H 26,C 23,N 22,C 4) -70.55 0.001110 -1.05 -71.60 144. D(H 25,C 23,N 22,C 13) -136.69 0.000687 -0.64 -137.33 145. D(H 25,C 23,N 22,C 4) 50.13 0.001351 -1.21 48.92 146. D(H 24,C 23,N 22,C 13) -18.20 0.000675 -0.52 -18.72 147. D(H 24,C 23,N 22,C 4) 168.61 0.001339 -1.09 167.52 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.020297 0.222489 -0.391276 H -0.056897 -0.593688 -1.101823 C 1.292417 0.802926 -0.140506 C -1.118041 1.039769 -0.151538 C 1.413126 2.216846 -0.124923 C 2.665726 2.796065 0.076573 C 3.782474 2.003978 0.277298 C 3.675804 0.618933 0.290364 C 2.442875 0.035251 0.088760 C -2.390782 0.498603 0.080050 C -3.494692 1.297931 0.282754 C -3.342194 2.678635 0.272997 C -2.097906 3.249925 0.075440 C -0.973091 2.452763 -0.141423 H 2.776447 3.872042 0.079342 H 4.742998 2.480241 0.436850 H 4.551028 0.003657 0.460950 H 2.340709 -1.044860 0.092717 H -4.196352 3.324407 0.440570 H -2.014962 4.327728 0.102103 H -2.488035 -0.582089 0.089256 H -4.467094 0.853682 0.458411 N 0.287079 2.988133 -0.337714 C 0.454796 4.390190 -0.633007 H -0.484128 4.801697 -0.986272 H 1.198719 4.509250 -1.421510 H 0.781559 4.965106 0.238435 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.038355 0.420443 -0.739405 1 H 1.0000 0 1.008 -0.107520 -1.121907 -2.082143 2 C 6.0000 0 12.011 2.442315 1.517311 -0.265519 3 C 6.0000 0 12.011 -2.112791 1.964878 -0.286365 4 C 6.0000 0 12.011 2.670422 4.189232 -0.236071 5 C 6.0000 0 12.011 5.037492 5.283797 0.144701 6 C 6.0000 0 12.011 7.147840 3.786970 0.524018 7 C 6.0000 0 12.011 6.946262 1.169614 0.548708 8 C 6.0000 0 12.011 4.616366 0.066616 0.167733 9 C 6.0000 0 12.011 -4.517924 0.942223 0.151272 10 C 6.0000 0 12.011 -6.604012 2.452734 0.534327 11 C 6.0000 0 12.011 -6.315831 5.061886 0.515890 12 C 6.0000 0 12.011 -3.964467 6.141468 0.142560 13 C 6.0000 0 12.011 -1.838876 4.635050 -0.267250 14 H 1.0000 0 1.008 5.246725 7.317100 0.149934 15 H 1.0000 0 1.008 8.962967 4.686977 0.825527 16 H 1.0000 0 1.008 8.600197 0.006911 0.871070 17 H 1.0000 0 1.008 4.423299 -1.974499 0.175210 18 H 1.0000 0 1.008 -7.929955 6.282219 0.832557 19 H 1.0000 0 1.008 -3.807727 8.178221 0.192947 20 H 1.0000 0 1.008 -4.701705 -1.099988 0.168670 21 H 1.0000 0 1.008 -8.441584 1.613226 0.866272 22 N 7.0000 0 14.007 0.542502 5.646753 -0.638187 23 C 6.0000 0 12.011 0.859441 8.296256 -1.196209 24 H 1.0000 0 1.008 -0.914870 9.073892 -1.863784 25 H 1.0000 0 1.008 2.265250 8.521247 -2.686264 26 H 1.0000 0 1.008 1.476932 9.382690 0.450576 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084886879451 0.00000000 0.00000000 C 1 2 0 1.420592607535 119.12517937 0.00000000 C 1 2 3 1.421700988527 119.07452093 154.45987936 C 3 1 2 1.419148567990 119.02484384 133.58673790 C 5 3 1 1.394668555208 119.45622333 182.09994962 C 6 5 3 1.383769798431 120.53424045 359.17481301 C 7 6 5 1.389208102908 120.67004276 359.58855334 C 8 7 6 1.378927112999 119.29446289 0.57242483 C 4 1 2 1.402271032875 122.18975166 46.87403975 C 10 4 1 1.377908623479 121.84124280 181.43940052 C 11 10 4 1.389134132317 119.18287206 359.25235496 C 12 11 10 1.383348988846 120.67830050 359.38768758 C 13 12 11 1.395601465885 120.74725183 1.12128818 H 6 5 3 1.081662944075 120.35997485 179.26382102 H 7 6 5 1.083923410077 119.01228880 180.33119689 H 8 7 6 1.083366162960 120.37624505 180.81005862 H 9 8 7 1.084939709269 120.33579984 179.82384362 H 12 11 10 1.083830593276 120.30518793 180.62699043 H 13 12 11 1.081318834869 118.49663553 181.68784055 H 10 4 1 1.085097650967 117.84638151 1.02905898 H 11 10 4 1.083409945519 120.33428622 179.92551474 N 5 3 1 1.381355983933 119.03011711 0.78847351 C 23 5 3 1.442598568046 118.64771941 194.37404578 H 24 23 5 1.084303623609 109.56428338 167.53590738 H 24 23 5 1.090565354864 109.47586384 48.92912422 H 24 23 5 1.093943253777 112.48495990 288.41245681 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.050139088447 0.00000000 0.00000000 C 1 2 0 2.684530976115 119.12517937 0.00000000 C 1 2 3 2.686625512640 119.07452093 154.45987936 C 3 1 2 2.681802136848 119.02484384 133.58673790 C 5 3 1 2.635541616934 119.45622333 182.09994962 C 6 5 3 2.614945951426 120.53424045 359.17481301 C 7 6 5 2.625222857521 120.67004276 359.58855334 C 8 7 6 2.605794602207 119.29446289 0.57242483 C 4 1 2 2.649908217666 122.18975166 46.87403975 C 10 4 1 2.603869935943 121.84124280 181.43940052 C 11 10 4 2.625083073361 119.18287206 359.25235496 C 12 11 10 2.614150736555 120.67830050 359.38768758 C 13 12 11 2.637304562621 120.74725183 1.12128818 H 6 5 3 2.044046733512 120.35997485 179.26382102 H 7 6 5 2.048318395191 119.01228880 180.33119689 H 8 7 6 2.047265350752 120.37624505 180.81005862 H 9 8 7 2.050238922335 120.33579984 179.82384362 H 12 11 10 2.048142996856 120.30518793 180.62699043 H 13 12 11 2.043396461353 118.49663553 181.68784055 H 10 4 1 2.050537388889 117.84638151 1.02905898 H 11 10 4 2.047348087798 120.33428622 179.92551474 N 5 3 1 2.610384503087 119.03011711 0.78847351 C 23 5 3 2.726116214793 118.64771941 194.37404578 H 24 23 5 2.049036894639 109.56428338 167.53590738 H 24 23 5 2.060869851836 109.47586384 48.92912422 H 24 23 5 2.067253155689 112.48495990 288.41245681 ************************************************************ * 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 ... 5.748e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.041 sec Total time needed ... 0.091 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31005 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31005 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 135.02 (63.39%) Average number of basis functions per batch ... 355.92 (66.28%) Average number of large shells per batch ... 101.80 (75.40%) Average number of large basis fcns per batch ... 264.08 (74.20%) Maximum spatial batch extension ... 18.15, 17.93, 15.70 au Average spatial batch extension ... 0.36, 0.38, 0.44 au Time for grid setup = 0.150 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11412 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11412 Total number of batches ... 189 Average number of points per batch ... 60 Average number of grid points per atom ... 423 Average number of shells per batch ... 143.04 (67.15%) Average number of basis functions per batch ... 378.64 (70.51%) Average number of large shells per batch ... 110.84 (77.49%) Average number of large basis fcns per batch ... 290.84 (76.81%) Maximum spatial batch extension ... 13.55, 14.38, 12.84 au Average spatial batch extension ... 0.49, 0.51, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14385 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14385 Total number of batches ... 236 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 142.48 (66.89%) Average number of basis functions per batch ... 377.32 (70.26%) Average number of large shells per batch ... 109.81 (77.07%) Average number of large basis fcns per batch ... 287.29 (76.14%) Maximum spatial batch extension ... 13.55, 15.00, 15.29 au Average spatial batch extension ... 0.46, 0.52, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27139 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27139 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 135.59 (63.66%) Average number of basis functions per batch ... 358.09 (66.68%) Average number of large shells per batch ... 102.66 (75.71%) Average number of large basis fcns per batch ... 266.91 (74.54%) Maximum spatial batch extension ... 17.44, 17.38, 15.30 au Average spatial batch extension ... 0.36, 0.36, 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 = 0.531 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 778 GEPOL Volume ... 1604.4945 GEPOL Surface-area ... 819.0878 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 -594.3466737636 0.000000000000 0.00902165 0.00006285 0.0054417 0.006727034 1 -594.3472718866 -0.000598122983 0.00249087 0.00004158 0.0048831 0.006072359 2 -594.3482715473 -0.000999660722 0.00424810 0.00007294 0.0039275 0.004868140 3 -594.3494317167 -0.001160169421 0.00787042 0.00012534 0.0023582 0.002924345 *** 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 -594.35009556 -0.0006638470 0.000121 0.000121 0.001299 0.000012 *** Restarting incremental Fock matrix formation *** 5 -594.35009622 -0.0000006594 0.000076 0.000388 0.001136 0.000011 6 -594.35009570 0.0000005248 0.000108 0.000217 0.000188 0.000002 7 -594.35009655 -0.0000008548 0.000019 0.000130 0.000258 0.000002 8 -594.35009654 0.0000000126 0.000036 0.000057 0.000015 0.000000 9 -594.35009657 -0.0000000269 0.000004 0.000020 0.000061 0.000001 10 -594.35009659 -0.0000000204 0.000004 0.000016 0.000018 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118380 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118380 Total number of batches ... 1861 Average number of points per batch ... 63 Average number of grid points per atom ... 4384 Average number of shells per batch ... 125.61 (58.97%) Average number of basis functions per batch ... 328.41 (61.16%) Average number of large shells per batch ... 92.88 (73.95%) Average number of large basis fcns per batch ... 237.49 (72.31%) Maximum spatial batch extension ... 12.29, 12.93, 13.32 au Average spatial batch extension ... 0.24, 0.24, 0.26 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.001325875 Integrated number of electrons ... 103.000061178 Previous integrated no of electrons ... 103.017983989 Old exchange energy = -9.703329675 Eh New exchange energy = -9.703296410 Eh Exchange energy change after final integration = 0.000033265 Eh Total energy after final integration = -594.348737481 Eh Final COS-X integration done in = 12.777 sec Total Energy : -594.34873748 Eh -16173.05137 eV Last Energy change ... -3.2744e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.761023 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011023 Total SCF time: 0 days 0 hours 1 min 40 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.348737480526 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.001736482 -0.016182870 0.009755302 2 H : 0.001268850 0.011833523 -0.013464851 3 C : -0.001127722 0.001007541 0.000977551 4 C : 0.001392577 0.000931095 0.001296441 5 C : 0.000790874 0.001004817 -0.003731608 6 C : 0.000697869 -0.000015653 0.001022539 7 C : -0.001063346 -0.000032400 -0.000176141 8 C : 0.000643504 -0.000601153 0.000309621 9 C : -0.000784877 0.001122317 0.005182193 10 C : 0.000927796 0.000944288 0.005076078 11 C : -0.000897469 -0.000491357 0.000254297 12 C : 0.001085837 -0.000106391 -0.000155963 13 C : -0.000698779 -0.000146034 0.001164212 14 C : -0.000642988 0.001303442 -0.006121926 15 H : 0.000200351 0.000076560 -0.000108386 16 H : -0.000003700 0.000144442 0.000064447 17 H : -0.000013019 0.000069831 -0.000011719 18 H : -0.000208042 -0.000030494 0.000088148 19 H : -0.000000960 0.000148523 0.000047876 20 H : -0.000406501 0.000143927 -0.000291038 21 H : 0.000191426 -0.000050982 0.000156417 22 H : 0.000028554 0.000072507 0.000082516 23 N : -0.000117805 -0.001094427 0.000448634 24 C : 0.000346248 0.000430567 -0.001081896 25 H : -0.000645680 -0.000197753 0.001253824 26 H : -0.000329529 -0.000017465 -0.000348034 27 H : 0.000911921 0.000180996 -0.000330964 Difference to translation invariance: : -0.0001910925 0.0004474003 0.0013575694 Norm of the cartesian gradient ... 0.0285750098 RMS gradient ... 0.0031750011 MAX gradient ... 0.0161828701 ------- TIMINGS ------- Total SCF gradient time ... 23.791 sec One electron gradient .... 0.266 sec ( 1.1%) Prescreening matrices .... 0.269 sec ( 1.1%) RI-J Coulomb gradient .... 2.068 sec ( 8.7%) COSX gradient .... 12.927 sec ( 54.3%) XC gradient .... 5.449 sec ( 22.9%) CPCM gradient .... 1.956 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.935 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.348737481 Eh Current gradient norm .... 0.028575010 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 .... 0.745609768 Lowest eigenvalues of augmented Hessian: -0.016177239 0.015854773 0.016031688 0.020056209 0.020536611 Length of the computed step .... 0.893742084 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.016177 iter: 1 x= -0.025143 g= 79.055913 f(x)= 0.708775 iter: 2 x= -0.036308 g= 26.269783 f(x)= 0.293299 iter: 3 x= -0.047431 g= 9.937152 f(x)= 0.110538 iter: 4 x= -0.054379 g= 4.786219 f(x)= 0.033255 iter: 5 x= -0.056120 g= 3.273585 f(x)= 0.005697 iter: 6 x= -0.056201 g= 2.997634 f(x)= 0.000245 iter: 7 x= -0.056202 g= 2.985459 f(x)= 0.000000 iter: 8 x= -0.056202 g= 2.985435 f(x)= 0.000000 iter: 9 x= -0.056202 g= 2.985435 f(x)= 0.000000 The output lambda is .... -0.056202 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0494431540 RMS(Int)= 0.8966639937 Iter 1: RMS(Cart)= 0.0018329778 RMS(Int)= 0.5182246430 Iter 2: RMS(Cart)= 0.0001961554 RMS(Int)= 0.0001731538 Iter 3: RMS(Cart)= 0.0000220102 RMS(Int)= 0.0000185339 Iter 4: RMS(Cart)= 0.0000028706 RMS(Int)= 0.0000025912 Iter 5: RMS(Cart)= 0.0000003241 RMS(Int)= 0.0000002766 Iter 6: RMS(Cart)= 0.0000000428 RMS(Int)= 0.0000000386 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0055411043 0.0000050000 NO RMS gradient 0.0015184489 0.0001000000 NO MAX gradient 0.0084973656 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1395437359 0.0040000000 NO ........................................................ Max(Bonds) 0.0066 Max(Angles) 1.15 Max(Dihed) 8.00 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) 1.0849 -0.000131 -0.0008 1.0840 2. B(C 2,C 0) 1.4206 0.000532 -0.0065 1.4141 3. B(C 3,C 0) 1.4217 0.000644 -0.0066 1.4151 4. B(C 4,C 2) 1.4191 0.000756 0.0004 1.4195 5. B(C 5,C 4) 1.3947 0.000467 -0.0013 1.3933 6. B(C 6,C 5) 1.3838 -0.000544 0.0012 1.3850 7. B(C 7,C 6) 1.3892 -0.000058 0.0004 1.3896 8. B(C 8,C 7) 1.3789 -0.000080 -0.0006 1.3783 9. B(C 8,C 2) 1.4019 -0.000070 0.0020 1.4039 10. B(C 9,C 3) 1.4023 0.000006 0.0018 1.4041 11. B(C 10,C 9) 1.3779 -0.000069 -0.0006 1.3773 12. B(C 11,C 10) 1.3891 -0.000054 0.0004 1.3895 13. B(C 12,C 11) 1.3833 -0.000561 0.0012 1.3846 14. B(C 13,C 12) 1.3956 0.000586 -0.0015 1.3941 15. B(C 13,C 3) 1.4204 0.000872 0.0003 1.4207 16. B(H 14,C 5) 1.0817 0.000084 -0.0002 1.0815 17. B(H 15,C 6) 1.0839 0.000064 -0.0002 1.0838 18. B(H 16,C 7) 1.0834 -0.000046 0.0001 1.0835 19. B(H 17,C 8) 1.0849 0.000062 -0.0001 1.0849 20. B(H 18,C 11) 1.0838 0.000071 -0.0002 1.0837 21. B(H 19,C 12) 1.0813 0.000085 -0.0002 1.0812 22. B(H 20,C 9) 1.0851 0.000054 -0.0000 1.0851 23. B(H 21,C 10) 1.0834 -0.000049 0.0001 1.0835 24. B(N 22,C 13) 1.3832 -0.000142 0.0007 1.3839 25. B(N 22,C 4) 1.3814 -0.000064 0.0006 1.3820 26. B(C 23,N 22) 1.4426 0.000501 -0.0002 1.4424 27. B(H 24,C 23) 1.0843 0.000084 -0.0001 1.0842 28. B(H 25,C 23) 1.0906 0.000066 -0.0002 1.0903 29. B(H 26,C 23) 1.0939 0.000051 0.0001 1.0940 30. A(C 2,C 0,C 3) 116.89 -0.001968 1.15 118.04 31. A(H 1,C 0,C 3) 119.07 -0.000116 0.61 119.68 32. A(H 1,C 0,C 2) 119.13 -0.000203 0.63 119.76 33. A(C 0,C 2,C 4) 119.02 0.000517 0.03 119.06 34. A(C 4,C 2,C 8) 118.29 -0.000387 -0.05 118.24 35. A(C 0,C 2,C 8) 122.68 -0.000132 0.02 122.71 36. A(C 0,C 3,C 9) 122.19 -0.000340 0.05 122.24 37. A(C 0,C 3,C 13) 119.43 0.000664 0.02 119.45 38. A(C 9,C 3,C 13) 118.38 -0.000323 -0.07 118.31 39. A(C 2,C 4,C 5) 119.46 -0.000226 0.07 119.52 40. A(C 5,C 4,N 22) 121.50 0.000112 -0.02 121.48 41. A(C 2,C 4,N 22) 119.03 0.000124 -0.06 118.97 42. A(C 4,C 5,C 6) 120.53 0.000022 0.04 120.57 43. A(C 4,C 5,H 14) 120.36 0.000160 -0.00 120.36 44. A(C 6,C 5,H 14) 119.11 -0.000183 -0.03 119.07 45. A(C 5,C 6,C 7) 120.67 0.000466 -0.10 120.57 46. A(C 7,C 6,H 15) 120.31 -0.000111 0.05 120.37 47. A(C 5,C 6,H 15) 119.01 -0.000356 0.05 119.06 48. A(C 6,C 7,H 16) 120.38 0.000207 -0.06 120.32 49. A(C 6,C 7,C 8) 119.29 -0.000503 0.12 119.41 50. A(C 8,C 7,H 16) 120.33 0.000297 -0.06 120.27 51. A(C 7,C 8,H 17) 120.34 -0.000128 0.07 120.40 52. A(C 2,C 8,H 17) 117.93 -0.000494 -0.01 117.93 53. A(C 2,C 8,C 7) 121.73 0.000621 -0.06 121.67 54. A(C 3,C 9,C 10) 121.84 0.000662 -0.06 121.78 55. A(C 10,C 9,H 20) 120.31 -0.000144 0.07 120.38 56. A(C 3,C 9,H 20) 117.85 -0.000519 -0.01 117.84 57. A(C 9,C 10,C 11) 119.18 -0.000573 0.12 119.31 58. A(C 11,C 10,H 21) 120.48 0.000253 -0.06 120.42 59. A(C 9,C 10,H 21) 120.33 0.000322 -0.06 120.27 60. A(C 10,C 11,C 12) 120.68 0.000506 -0.11 120.57 61. A(C 12,C 11,H 18) 119.01 -0.000362 0.04 119.05 62. A(C 10,C 11,H 18) 120.31 -0.000146 0.07 120.37 63. A(C 13,C 12,H 19) 120.75 0.000290 0.00 120.76 64. A(C 11,C 12,H 19) 118.50 -0.000421 -0.03 118.47 65. A(C 11,C 12,C 13) 120.75 0.000131 0.02 120.77 66. A(C 12,C 13,N 22) 122.36 0.000494 -0.06 122.30 67. A(C 3,C 13,N 22) 118.49 -0.000089 -0.04 118.45 68. A(C 3,C 13,C 12) 119.15 -0.000408 0.10 119.24 69. A(C 13,N 22,C 23) 120.74 0.000163 -0.15 120.59 70. A(C 4,N 22,C 23) 118.65 0.000444 -0.17 118.48 71. A(C 4,N 22,C 13) 120.31 -0.000665 0.38 120.69 72. A(H 25,C 23,H 26) 108.35 -0.000296 0.06 108.41 73. A(H 24,C 23,H 26) 108.59 0.000031 0.05 108.63 74. A(N 22,C 23,H 26) 112.48 0.000596 -0.16 112.32 75. A(H 24,C 23,H 25) 108.28 0.000540 -0.04 108.24 76. A(N 22,C 23,H 25) 109.48 0.000078 -0.08 109.40 77. A(N 22,C 23,H 24) 109.56 -0.000934 0.18 109.74 78. D(C 4,C 2,C 0,C 3) -21.42 -0.002867 2.82 -18.60 79. D(C 4,C 2,C 0,H 1) 133.59 -0.008398 7.92 141.50 80. D(C 8,C 2,C 0,H 1) -46.16 -0.008016 7.59 -38.57 81. D(C 8,C 2,C 0,C 3) 158.83 -0.002486 2.49 161.33 82. D(C 13,C 3,C 0,H 1) -133.25 0.008497 -8.00 -141.24 83. D(C 9,C 3,C 0,C 2) -158.11 0.002521 -2.53 -160.63 84. D(C 9,C 3,C 0,H 1) 46.87 0.008071 -7.64 39.24 85. D(C 13,C 3,C 0,C 2) 21.77 0.002947 -2.88 18.89 86. D(N 22,C 4,C 2,C 8) -179.45 0.000736 -0.70 -180.16 87. D(N 22,C 4,C 2,C 0) 0.79 0.001100 -1.02 -0.23 88. D(C 5,C 4,C 2,C 0) -177.90 0.000630 -0.60 -178.50 89. D(C 5,C 4,C 2,C 8) 1.86 0.000266 -0.28 1.58 90. D(C 6,C 5,C 4,N 22) -179.48 -0.000653 0.60 -178.88 91. D(C 6,C 5,C 4,C 2) -0.83 -0.000171 0.17 -0.66 92. D(H 14,C 5,C 4,C 2) 179.26 -0.000048 0.06 179.32 93. D(H 14,C 5,C 4,N 22) 0.61 -0.000530 0.50 1.10 94. D(H 15,C 6,C 5,H 14) 0.24 -0.000065 0.06 0.30 95. D(H 15,C 6,C 5,C 4) -179.67 0.000056 -0.05 -179.72 96. D(C 7,C 6,C 5,H 14) 179.50 -0.000174 0.16 179.66 97. D(C 7,C 6,C 5,C 4) -0.41 -0.000052 0.05 -0.36 98. D(H 16,C 7,C 6,H 15) 0.06 -0.000086 0.07 0.13 99. D(H 16,C 7,C 6,C 5) -179.19 0.000026 -0.03 -179.22 100. D(C 8,C 7,C 6,H 15) 179.82 0.000053 -0.05 179.77 101. D(C 8,C 7,C 6,C 5) 0.57 0.000165 -0.15 0.42 102. D(C 2,C 8,C 7,H 16) -179.71 0.000096 -0.08 -179.79 103. D(C 2,C 8,C 7,C 6) 0.53 -0.000042 0.04 0.57 104. D(H 17,C 8,C 2,C 4) 178.96 -0.000018 0.04 179.00 105. D(H 17,C 8,C 2,C 0) -1.30 -0.000395 0.37 -0.93 106. D(H 17,C 8,C 7,C 6) 179.82 -0.000200 0.18 180.00 107. D(C 7,C 8,C 2,C 4) -1.73 -0.000170 0.18 -1.55 108. D(C 7,C 8,C 2,C 0) 178.02 -0.000546 0.51 178.52 109. D(H 17,C 8,C 7,H 16) -0.41 -0.000061 0.06 -0.35 110. D(H 20,C 9,C 3,C 13) -178.85 0.000066 -0.10 -178.95 111. D(H 20,C 9,C 3,C 0) 1.03 0.000489 -0.45 0.58 112. D(C 10,C 9,C 3,C 13) 1.56 0.000180 -0.19 1.37 113. D(C 10,C 9,C 3,C 0) -178.56 0.000603 -0.54 -179.11 114. D(H 21,C 10,C 9,H 20) 0.35 0.000073 -0.07 0.28 115. D(H 21,C 10,C 9,C 3) 179.93 -0.000046 0.03 179.96 116. D(C 11,C 10,C 9,H 20) 179.67 0.000207 -0.18 179.49 117. D(C 11,C 10,C 9,C 3) -0.75 0.000088 -0.08 -0.83 118. D(H 18,C 11,C 10,H 21) -0.05 0.000030 -0.02 -0.06 119. D(H 18,C 11,C 10,C 9) -179.37 -0.000105 0.10 -179.28 120. D(C 12,C 11,C 10,H 21) 178.71 -0.000078 0.09 178.80 121. D(C 12,C 11,C 10,C 9) -0.61 -0.000212 0.20 -0.41 122. D(H 19,C 12,C 11,H 18) 0.46 -0.000001 0.01 0.47 123. D(H 19,C 12,C 11,C 10) -178.31 0.000102 -0.10 -178.41 124. D(C 13,C 12,C 11,H 18) 179.90 -0.000056 0.06 179.96 125. D(C 13,C 12,C 11,C 10) 1.12 0.000047 -0.05 1.08 126. D(N 22,C 13,C 12,H 19) -0.34 0.000653 -0.63 -0.96 127. D(C 3,C 13,C 12,H 19) 179.14 0.000173 -0.17 178.97 128. D(C 3,C 13,C 12,C 11) -0.28 0.000234 -0.23 -0.51 129. D(N 22,C 13,C 3,C 9) 178.47 -0.000788 0.77 179.25 130. D(N 22,C 13,C 3,C 0) -1.41 -0.001198 1.12 -0.30 131. D(N 22,C 13,C 12,C 11) -179.76 0.000714 -0.68 -180.44 132. D(C 12,C 13,C 3,C 9) -1.03 -0.000330 0.34 -0.68 133. D(C 12,C 13,C 3,C 0) 179.09 -0.000739 0.69 179.77 134. D(C 4,N 22,C 13,C 12) 159.24 -0.001505 1.45 160.69 135. D(C 4,N 22,C 13,C 3) -20.25 -0.001027 1.00 -19.24 136. D(C 23,N 22,C 4,C 5) 13.03 0.001005 -0.94 12.09 137. D(C 23,N 22,C 4,C 2) -165.63 0.000529 -0.51 -166.14 138. D(C 13,N 22,C 4,C 5) -160.72 0.001581 -1.48 -162.21 139. D(C 23,N 22,C 13,C 3) 166.13 -0.000455 0.45 166.58 140. D(C 13,N 22,C 4,C 2) 20.62 0.001105 -1.06 19.56 141. D(C 23,N 22,C 13,C 12) -14.39 -0.000934 0.90 -13.49 142. D(H 26,C 23,N 22,C 13) 102.14 0.000454 -0.48 101.66 143. D(H 26,C 23,N 22,C 4) -71.59 0.001086 -1.06 -72.65 144. D(H 25,C 23,N 22,C 13) -137.34 0.000524 -0.57 -137.91 145. D(H 25,C 23,N 22,C 4) 48.93 0.001156 -1.15 47.78 146. D(H 24,C 23,N 22,C 13) -18.74 0.000670 -0.56 -19.29 147. D(H 24,C 23,N 22,C 4) 167.54 0.001302 -1.14 166.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.020631 0.227633 -0.342602 H -0.064977 -0.667466 -0.948082 C 1.293503 0.804940 -0.126918 C -1.118896 1.041420 -0.137741 C 1.415778 2.219123 -0.113023 C 2.670230 2.798254 0.066805 C 3.792568 2.006564 0.245073 C 3.685706 0.621137 0.255143 C 2.450444 0.036224 0.076981 C -2.398212 0.500677 0.068249 C -3.503967 1.301880 0.248329 C -3.351253 2.682956 0.243577 C -2.101488 3.252620 0.068628 C -0.975338 2.454854 -0.128368 H 2.780345 3.874120 0.068759 H 4.755603 2.482850 0.387397 H 4.564453 0.005913 0.407440 H 2.348552 -1.043844 0.081930 H -4.207595 3.329455 0.395326 H -2.017693 4.330162 0.096807 H -2.496230 -0.579928 0.076928 H -4.480152 0.858478 0.404717 N 0.286968 2.990195 -0.314963 C 0.454450 4.393904 -0.601388 H -0.479002 4.807049 -0.966755 H 1.209565 4.517358 -1.378161 H 0.767886 4.963083 0.278791 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.038987 0.430164 -0.647424 1 H 1.0000 0 1.008 -0.122788 -1.261327 -1.791615 2 C 6.0000 0 12.011 2.444367 1.521117 -0.239841 3 C 6.0000 0 12.011 -2.114408 1.967999 -0.260293 4 C 6.0000 0 12.011 2.675433 4.193535 -0.213582 5 C 6.0000 0 12.011 5.046004 5.287934 0.126243 6 C 6.0000 0 12.011 7.166914 3.791856 0.463121 7 C 6.0000 0 12.011 6.964974 1.173779 0.482151 8 C 6.0000 0 12.011 4.630668 0.068454 0.145472 9 C 6.0000 0 12.011 -4.531964 0.946142 0.128973 10 C 6.0000 0 12.011 -6.621538 2.460197 0.469274 11 C 6.0000 0 12.011 -6.332950 5.070051 0.460294 12 C 6.0000 0 12.011 -3.971237 6.146561 0.129688 13 C 6.0000 0 12.011 -1.843123 4.639001 -0.242580 14 H 1.0000 0 1.008 5.254091 7.321025 0.129936 15 H 1.0000 0 1.008 8.986787 4.691906 0.732075 16 H 1.0000 0 1.008 8.625567 0.011175 0.769949 17 H 1.0000 0 1.008 4.438120 -1.972580 0.154825 18 H 1.0000 0 1.008 -7.951201 6.291757 0.747059 19 H 1.0000 0 1.008 -3.812887 8.182820 0.182940 20 H 1.0000 0 1.008 -4.717191 -1.095905 0.145373 21 H 1.0000 0 1.008 -8.466261 1.622288 0.764804 22 N 7.0000 0 14.007 0.542292 5.650650 -0.595193 23 C 6.0000 0 12.011 0.858787 8.303275 -1.136459 24 H 1.0000 0 1.008 -0.905182 9.084007 -1.826902 25 H 1.0000 0 1.008 2.285746 8.536570 -2.604347 26 H 1.0000 0 1.008 1.451093 9.378867 0.526839 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084037016017 0.00000000 0.00000000 C 1 2 0 1.414216322676 119.55971363 0.00000000 C 1 2 3 1.415182016790 119.47748883 159.80307995 C 3 1 2 1.419527330799 119.05845825 141.52445149 C 5 3 1 1.393334344371 119.53097603 181.52251064 C 6 5 3 1.384988840994 120.57103399 359.34023249 C 7 6 5 1.389578480500 120.56585324 359.63714256 C 8 7 6 1.378309174858 119.41201510 0.42107318 C 4 1 2 1.404095303400 122.23790338 39.21551834 C 10 4 1 1.377334244258 121.77819290 180.91199926 C 11 10 4 1.389501018098 119.30749526 359.17258308 C 12 11 10 1.384570685345 120.56927518 359.58726690 C 13 12 11 1.394077289458 120.76830973 1.07583997 H 6 5 3 1.081488013358 120.35693154 179.32619613 H 7 6 5 1.083762604583 119.06341726 180.28063100 H 8 7 6 1.083462946941 120.31680069 180.77611353 H 9 8 7 1.084875269666 120.40258517 179.99677900 H 12 11 10 1.083656004823 120.37403290 180.72311180 H 13 12 11 1.081162251827 118.47173297 181.59492938 H 10 4 1 1.085075957864 117.84039754 0.59153187 H 11 10 4 1.083513101880 120.27297007 179.95497999 N 5 3 1 1.381862280536 118.95351546 359.80274469 C 23 5 3 1.442389345733 118.50263815 193.86099720 H 24 23 5 1.084211536966 109.74209249 166.40632647 H 24 23 5 1.090327989857 109.39488454 47.79038716 H 24 23 5 1.094039369477 112.32187007 287.35875808 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.048533079305 0.00000000 0.00000000 C 1 2 0 2.672481543979 119.55971363 0.00000000 C 1 2 3 2.674306441384 119.47748883 159.80307995 C 3 1 2 2.682517894826 119.05845825 141.52445149 C 5 3 1 2.633020323849 119.53097603 181.52251064 C 6 5 3 2.617249608015 120.57103399 359.34023249 C 7 6 5 2.625922769735 120.56585324 359.63714256 C 8 7 6 2.604626868352 119.41201510 0.42107318 C 4 1 2 2.653355589351 122.23790338 39.21551834 C 10 4 1 2.602784516520 121.77819290 180.91199926 C 11 10 4 2.625776387010 119.30749526 359.17258308 C 12 11 10 2.616459408357 120.56927518 359.58726690 C 13 12 11 2.634424286594 120.76830973 1.07583997 H 6 5 3 2.043716162366 120.35693154 179.32619613 H 7 6 5 2.048014516847 119.06341726 180.28063100 H 8 7 6 2.047448245970 120.31680069 180.77611353 H 9 8 7 2.050117149133 120.40258517 179.99677900 H 12 11 10 2.047813072495 120.37403290 180.72311180 H 13 12 11 2.043100562286 118.47173297 181.59492938 H 10 4 1 2.050496394864 117.84039754 0.59153187 H 11 10 4 2.047543025068 120.27297007 179.95497999 N 5 3 1 2.611341265009 118.95351546 359.80274469 C 23 5 3 2.725720841920 118.50263815 193.86099720 H 24 23 5 2.048862876104 109.74209249 166.40632647 H 24 23 5 2.060421296978 109.39488454 47.79038716 H 24 23 5 2.067434788039 112.32187007 287.35875808 ************************************************************ * 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 ... 5.744e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.042 sec Total time needed ... 0.091 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31000 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31000 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 134.39 (63.09%) Average number of basis functions per batch ... 354.64 (66.04%) Average number of large shells per batch ... 101.39 (75.44%) Average number of large basis fcns per batch ... 263.23 (74.23%) Maximum spatial batch extension ... 18.16, 17.88, 12.99 au Average spatial batch extension ... 0.38, 0.35, 0.44 au Time for grid setup = 0.151 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11424 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11424 Total number of batches ... 190 Average number of points per batch ... 60 Average number of grid points per atom ... 423 Average number of shells per batch ... 142.80 (67.04%) Average number of basis functions per batch ... 378.24 (70.44%) Average number of large shells per batch ... 110.24 (77.20%) Average number of large basis fcns per batch ... 288.88 (76.37%) Maximum spatial batch extension ... 11.67, 15.08, 15.84 au Average spatial batch extension ... 0.44, 0.46, 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14395 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14395 Total number of batches ... 236 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 142.10 (66.71%) Average number of basis functions per batch ... 375.32 (69.89%) Average number of large shells per batch ... 109.52 (77.07%) Average number of large basis fcns per batch ... 286.74 (76.40%) Maximum spatial batch extension ... 13.59, 16.37, 14.24 au Average spatial batch extension ... 0.43, 0.44, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27148 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27148 Total number of batches ... 437 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 135.82 (63.77%) Average number of basis functions per batch ... 358.68 (66.79%) Average number of large shells per batch ... 102.75 (75.65%) Average number of large basis fcns per batch ... 267.36 (74.54%) Maximum spatial batch extension ... 17.45, 16.72, 11.91 au Average spatial batch extension ... 0.40, 0.37, 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 = 0.524 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 781 GEPOL Volume ... 1603.0636 GEPOL Surface-area ... 817.8432 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -594.3448468551 0.000000000000 0.00800448 0.00006065 0.0049290 0.007248560 1 -594.3456418389 -0.000794983752 0.00433577 0.00005645 0.0044239 0.006498589 2 -594.3467715195 -0.001129680643 0.00479425 0.00008017 0.0038897 0.005272769 3 -594.3481757227 -0.001404203143 0.00736842 0.00012593 0.0021563 0.003212219 *** 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 -594.34901371 -0.0008379919 0.000185 0.000185 0.001464 0.000017 *** Restarting incremental Fock matrix formation *** 5 -594.34901658 -0.0000028668 0.000125 0.000657 0.000703 0.000009 6 -594.34901559 0.0000009932 0.000204 0.000359 0.000144 0.000002 7 -594.34901757 -0.0000019857 0.000038 0.000259 0.000179 0.000002 8 -594.34901750 0.0000000706 0.000067 0.000152 0.000134 0.000001 9 -594.34901766 -0.0000001569 0.000011 0.000053 0.000061 0.000001 10 -594.34901767 -0.0000000120 0.000012 0.000040 0.000012 0.000000 11 -594.34901766 0.0000000147 0.000004 0.000017 0.000016 0.000000 12 -594.34901764 0.0000000149 0.000004 0.000013 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118344 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118344 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4383 Average number of shells per batch ... 125.90 (59.11%) Average number of basis functions per batch ... 329.35 (61.33%) Average number of large shells per batch ... 92.95 (73.83%) Average number of large basis fcns per batch ... 237.79 (72.20%) Maximum spatial batch extension ... 13.39, 13.29, 11.41 au Average spatial batch extension ... 0.24, 0.24, 0.26 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001077863 Integrated number of electrons ... 103.000095058 Previous integrated no of electrons ... 103.015275814 Old exchange energy = -9.703352765 Eh New exchange energy = -9.703329463 Eh Exchange energy change after final integration = 0.000023302 Eh Total energy after final integration = -594.347916478 Eh Final COS-X integration done in = 12.318 sec Total Energy : -594.34791648 Eh -16173.02903 eV Last Energy change ... -2.8058e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.761616 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011616 Total SCF time: 0 days 0 hours 1 min 50 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.347916477922 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.001427239 -0.012552685 0.010425028 2 H : 0.001029483 0.009103875 -0.013452625 3 C : -0.001536138 0.000988787 0.000338486 4 C : 0.001941667 0.000551956 0.000581358 5 C : -0.000711469 0.000812505 -0.002802449 6 C : 0.000852390 0.000545726 0.000895018 7 C : -0.000721843 0.000284251 -0.000072945 8 C : 0.000526693 -0.000988455 0.000174473 9 C : -0.000314534 0.000282097 0.004842926 10 C : 0.000492061 -0.000072830 0.004617361 11 C : -0.000862490 -0.001077109 0.000165995 12 C : 0.000174125 0.000554262 -0.000051819 13 C : 0.000224188 0.001082987 0.001058727 14 C : 0.000769491 0.000612271 -0.005238182 15 H : -0.000553736 0.000400610 -0.000392731 16 H : 0.000336391 0.000271153 0.000069969 17 H : 0.000255428 -0.000193254 0.000052616 18 H : -0.000300801 -0.000319870 0.000085079 19 H : -0.000097784 0.000482118 0.000084780 20 H : -0.000089457 0.000267966 -0.000616933 21 H : 0.000279186 -0.000373481 0.000132255 22 H : -0.000363779 -0.000155893 0.000200168 23 N : -0.000023422 -0.002661032 0.000963863 24 C : 0.000258499 0.003250209 -0.001528610 25 H : -0.000366062 0.000083630 0.001313377 26 H : -0.000581163 -0.000243832 -0.000232284 27 H : 0.000695019 -0.000566507 -0.000416008 Difference to translation invariance: : -0.0001153000 0.0003694552 0.0011968934 Norm of the cartesian gradient ... 0.0256623629 RMS gradient ... 0.0028513737 MAX gradient ... 0.0134526247 ------- TIMINGS ------- Total SCF gradient time ... 22.871 sec One electron gradient .... 0.259 sec ( 1.1%) Prescreening matrices .... 0.269 sec ( 1.2%) RI-J Coulomb gradient .... 2.042 sec ( 8.9%) COSX gradient .... 12.373 sec ( 54.1%) XC gradient .... 5.327 sec ( 23.3%) CPCM gradient .... 1.957 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.936 sec ( 8.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 27 Number of internal coordinates .... 147 Current Energy .... -594.347916478 Eh Current gradient norm .... 0.025662363 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 .... 0.766126598 Lowest eigenvalues of augmented Hessian: -0.013758535 0.015882709 0.016197809 0.019558706 0.020513599 Length of the computed step .... 0.838881838 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.013759 iter: 1 x= -0.022243 g= 72.330936 f(x)= 0.613723 iter: 2 x= -0.032540 g= 24.411264 f(x)= 0.251347 iter: 3 x= -0.042239 g= 9.526723 f(x)= 0.092400 iter: 4 x= -0.047643 g= 4.836949 f(x)= 0.026141 iter: 5 x= -0.048736 g= 3.511427 f(x)= 0.003836 iter: 6 x= -0.048771 g= 3.304355 f(x)= 0.000115 iter: 7 x= -0.048771 g= 3.298049 f(x)= 0.000000 iter: 8 x= -0.048771 g= 3.298043 f(x)= 0.000000 iter: 9 x= -0.048771 g= 3.298043 f(x)= -0.000000 The output lambda is .... -0.048771 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0477102496 RMS(Int)= 1.0354337541 Iter 1: RMS(Cart)= 0.0017873669 RMS(Int)= 0.0012450568 Iter 2: RMS(Cart)= 0.0001866503 RMS(Int)= 0.0001660745 Iter 3: RMS(Cart)= 0.0000207372 RMS(Int)= 0.0000175807 Iter 4: RMS(Cart)= 0.0000026560 RMS(Int)= 0.0000024159 Iter 5: RMS(Cart)= 0.0000002982 RMS(Int)= 0.0000002565 Iter 6: RMS(Cart)= 0.0000000385 RMS(Int)= 0.0000000350 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0008210026 0.0000050000 NO RMS gradient 0.0014081980 0.0001000000 NO MAX gradient 0.0075827654 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1389141441 0.0040000000 NO ........................................................ Max(Bonds) 0.0057 Max(Angles) 1.15 Max(Dihed) 7.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0840 -0.000054 -0.0007 1.0834 2. B(C 2,C 0) 1.4142 0.000179 -0.0056 1.4086 3. B(C 3,C 0) 1.4152 0.000236 -0.0057 1.4094 4. B(C 4,C 2) 1.4195 0.000932 -0.0008 1.4188 5. B(C 5,C 4) 1.3933 0.000375 -0.0017 1.3916 6. B(C 6,C 5) 1.3850 0.000257 0.0005 1.3855 7. B(C 7,C 6) 1.3896 0.001111 -0.0013 1.3883 8. B(C 8,C 7) 1.3783 0.000447 -0.0013 1.3770 9. B(C 8,C 2) 1.4039 0.000710 0.0008 1.4047 10. B(C 9,C 3) 1.4041 0.000799 0.0006 1.4047 11. B(C 10,C 9) 1.3773 0.000856 -0.0018 1.3755 12. B(C 11,C 10) 1.3895 0.001614 -0.0020 1.3875 13. B(C 12,C 11) 1.3846 0.000532 0.0001 1.3847 14. B(C 13,C 12) 1.3941 0.000628 -0.0022 1.3919 15. B(C 13,C 3) 1.4207 0.001251 -0.0012 1.4195 16. B(H 14,C 5) 1.0815 0.000332 -0.0008 1.0807 17. B(H 15,C 6) 1.0838 0.000422 -0.0011 1.0827 18. B(H 16,C 7) 1.0835 0.000328 -0.0007 1.0827 19. B(H 17,C 8) 1.0849 0.000356 -0.0008 1.0840 20. B(H 18,C 11) 1.0837 0.000357 -0.0009 1.0827 21. B(H 19,C 12) 1.0812 0.000227 -0.0006 1.0806 22. B(H 20,C 9) 1.0851 0.000363 -0.0008 1.0843 23. B(H 21,C 10) 1.0835 0.000417 -0.0009 1.0826 24. B(N 22,C 13) 1.3838 -0.001319 0.0034 1.3872 25. B(N 22,C 4) 1.3819 -0.000971 0.0026 1.3845 26. B(C 23,N 22) 1.4424 0.002610 -0.0051 1.4373 27. B(H 24,C 23) 1.0842 -0.000083 0.0002 1.0845 28. B(H 25,C 23) 1.0903 -0.000223 0.0005 1.0908 29. B(H 26,C 23) 1.0940 -0.000487 0.0014 1.0954 30. A(C 2,C 0,C 3) 117.90 -0.001944 1.15 119.05 31. A(H 1,C 0,C 3) 119.48 0.000254 0.26 119.74 32. A(H 1,C 0,C 2) 119.56 0.000102 0.32 119.88 33. A(C 0,C 2,C 4) 119.06 0.000328 -0.01 119.05 34. A(C 4,C 2,C 8) 118.23 -0.000224 -0.03 118.20 35. A(C 0,C 2,C 8) 122.71 -0.000104 0.04 122.75 36. A(C 0,C 3,C 9) 122.24 -0.000228 0.07 122.31 37. A(C 0,C 3,C 13) 119.45 0.000452 -0.04 119.41 38. A(C 9,C 3,C 13) 118.31 -0.000222 -0.04 118.27 39. A(C 2,C 4,C 5) 119.53 0.000152 0.03 119.56 40. A(C 5,C 4,N 22) 121.49 -0.000771 0.18 121.67 41. A(C 2,C 4,N 22) 118.95 0.000627 -0.22 118.73 42. A(C 4,C 5,C 6) 120.57 -0.000120 0.07 120.64 43. A(C 4,C 5,H 14) 120.36 -0.000604 0.17 120.52 44. A(C 6,C 5,H 14) 119.07 0.000723 -0.23 118.84 45. A(C 5,C 6,C 7) 120.57 0.000317 -0.14 120.43 46. A(C 7,C 6,H 15) 120.37 -0.000066 0.06 120.42 47. A(C 5,C 6,H 15) 119.06 -0.000252 0.08 119.14 48. A(C 6,C 7,H 16) 120.32 0.000209 -0.08 120.23 49. A(C 6,C 7,C 8) 119.41 -0.000389 0.15 119.56 50. A(C 8,C 7,H 16) 120.27 0.000181 -0.07 120.21 51. A(C 7,C 8,H 17) 120.40 0.000124 0.02 120.42 52. A(C 2,C 8,H 17) 117.93 -0.000380 0.05 117.98 53. A(C 2,C 8,C 7) 121.67 0.000255 -0.07 121.60 54. A(C 3,C 9,C 10) 121.78 0.000224 -0.06 121.72 55. A(C 10,C 9,H 20) 120.38 0.000195 0.00 120.38 56. A(C 3,C 9,H 20) 117.84 -0.000420 0.06 117.90 57. A(C 9,C 10,C 11) 119.31 -0.000366 0.14 119.45 58. A(C 11,C 10,H 21) 120.41 0.000185 -0.08 120.34 59. A(C 9,C 10,H 21) 120.27 0.000183 -0.06 120.21 60. A(C 10,C 11,C 12) 120.57 0.000268 -0.13 120.44 61. A(C 12,C 11,H 18) 119.05 -0.000459 0.13 119.17 62. A(C 10,C 11,H 18) 120.37 0.000189 0.00 120.38 63. A(C 13,C 12,H 19) 120.76 0.000100 0.01 120.76 64. A(C 11,C 12,H 19) 118.47 0.000092 -0.08 118.39 65. A(C 11,C 12,C 13) 120.77 -0.000191 0.08 120.85 66. A(C 12,C 13,N 22) 122.31 -0.000698 0.15 122.47 67. A(C 3,C 13,N 22) 118.44 0.000414 -0.18 118.26 68. A(C 3,C 13,C 12) 119.25 0.000283 0.01 119.26 69. A(C 13,N 22,C 23) 120.61 0.000194 -0.14 120.47 70. A(C 4,N 22,C 23) 118.50 0.000740 -0.26 118.25 71. A(C 4,N 22,C 13) 120.64 -0.000989 0.46 121.10 72. A(H 25,C 23,H 26) 108.41 0.000144 0.02 108.43 73. A(H 24,C 23,H 26) 108.63 0.000085 0.03 108.67 74. A(N 22,C 23,H 26) 112.32 -0.000330 0.02 112.35 75. A(H 24,C 23,H 25) 108.24 0.000439 -0.17 108.08 76. A(N 22,C 23,H 25) 109.39 -0.000127 -0.04 109.36 77. A(N 22,C 23,H 24) 109.74 -0.000177 0.11 109.85 78. D(C 4,C 2,C 0,C 3) -18.59 -0.002560 2.75 -15.84 79. D(C 4,C 2,C 0,H 1) 141.52 -0.007486 7.87 149.40 80. D(C 8,C 2,C 0,H 1) -38.54 -0.007205 7.61 -30.93 81. D(C 8,C 2,C 0,C 3) 161.34 -0.002280 2.49 163.83 82. D(C 13,C 3,C 0,H 1) -141.25 0.007583 -7.96 -149.21 83. D(C 9,C 3,C 0,C 2) -160.65 0.002321 -2.52 -163.17 84. D(C 9,C 3,C 0,H 1) 39.22 0.007273 -7.67 31.55 85. D(C 13,C 3,C 0,C 2) 18.89 0.002631 -2.82 16.07 86. D(N 22,C 4,C 2,C 8) 179.87 0.000663 -0.74 179.13 87. D(N 22,C 4,C 2,C 0) -0.20 0.000931 -0.98 -1.18 88. D(C 5,C 4,C 2,C 0) -178.48 0.000633 -0.66 -179.14 89. D(C 5,C 4,C 2,C 8) 1.58 0.000365 -0.41 1.17 90. D(C 6,C 5,C 4,N 22) -178.90 -0.000560 0.57 -178.32 91. D(C 6,C 5,C 4,C 2) -0.66 -0.000229 0.26 -0.40 92. D(H 14,C 5,C 4,C 2) 179.33 -0.000194 0.25 179.58 93. D(H 14,C 5,C 4,N 22) 1.09 -0.000525 0.57 1.66 94. D(H 15,C 6,C 5,H 14) 0.29 -0.000007 -0.02 0.28 95. D(H 15,C 6,C 5,C 4) -179.72 0.000027 -0.02 -179.74 96. D(C 7,C 6,C 5,H 14) 179.65 -0.000085 0.05 179.70 97. D(C 7,C 6,C 5,C 4) -0.36 -0.000051 0.05 -0.31 98. D(H 16,C 7,C 6,H 15) 0.12 -0.000035 0.01 0.14 99. D(H 16,C 7,C 6,C 5) -179.22 0.000045 -0.05 -179.28 100. D(C 8,C 7,C 6,H 15) 179.77 0.000101 -0.12 179.65 101. D(C 8,C 7,C 6,C 5) 0.42 0.000181 -0.19 0.23 102. D(C 2,C 8,C 7,H 16) -179.79 0.000109 -0.11 -179.90 103. D(C 2,C 8,C 7,C 6) 0.56 -0.000027 0.02 0.59 104. D(H 17,C 8,C 2,C 4) 179.00 -0.000080 0.11 179.11 105. D(H 17,C 8,C 2,C 0) -0.94 -0.000359 0.37 -0.57 106. D(H 17,C 8,C 7,C 6) 180.00 -0.000194 0.20 180.19 107. D(C 7,C 8,C 2,C 4) -1.56 -0.000240 0.28 -1.28 108. D(C 7,C 8,C 2,C 0) 178.51 -0.000519 0.54 179.05 109. D(H 17,C 8,C 7,H 16) -0.36 -0.000058 0.06 -0.30 110. D(H 20,C 9,C 3,C 13) -178.95 0.000128 -0.17 -179.12 111. D(H 20,C 9,C 3,C 0) 0.59 0.000437 -0.46 0.13 112. D(C 10,C 9,C 3,C 13) 1.37 0.000212 -0.25 1.12 113. D(C 10,C 9,C 3,C 0) -179.09 0.000522 -0.54 -179.63 114. D(H 21,C 10,C 9,H 20) 0.28 0.000072 -0.08 0.21 115. D(H 21,C 10,C 9,C 3) 179.95 -0.000017 0.01 179.96 116. D(C 11,C 10,C 9,H 20) 179.50 0.000211 -0.22 179.28 117. D(C 11,C 10,C 9,C 3) -0.83 0.000122 -0.14 -0.97 118. D(H 18,C 11,C 10,H 21) -0.06 -0.000016 0.04 -0.02 119. D(H 18,C 11,C 10,C 9) -179.28 -0.000155 0.19 -179.09 120. D(C 12,C 11,C 10,H 21) 178.80 -0.000115 0.14 178.94 121. D(C 12,C 11,C 10,C 9) -0.41 -0.000253 0.28 -0.13 122. D(H 19,C 12,C 11,H 18) 0.47 -0.000122 0.18 0.65 123. D(H 19,C 12,C 11,C 10) -178.41 -0.000032 0.08 -178.33 124. D(C 13,C 12,C 11,H 18) 179.95 -0.000057 0.07 180.02 125. D(C 13,C 12,C 11,C 10) 1.08 0.000033 -0.03 1.05 126. D(N 22,C 13,C 12,H 19) -0.95 0.000687 -0.77 -1.72 127. D(C 3,C 13,C 12,H 19) 178.97 0.000375 -0.47 178.50 128. D(C 3,C 13,C 12,C 11) -0.50 0.000309 -0.37 -0.87 129. D(N 22,C 13,C 3,C 9) 179.23 -0.000722 0.80 180.03 130. D(N 22,C 13,C 3,C 0) -0.32 -0.001019 1.08 0.76 131. D(N 22,C 13,C 12,C 11) 179.58 0.000620 -0.67 178.91 132. D(C 12,C 13,C 3,C 9) -0.69 -0.000422 0.50 -0.20 133. D(C 12,C 13,C 3,C 0) 179.75 -0.000720 0.78 180.53 134. D(C 4,N 22,C 13,C 12) 160.66 -0.001191 1.23 161.90 135. D(C 4,N 22,C 13,C 3) -19.26 -0.000882 0.94 -18.32 136. D(C 23,N 22,C 4,C 5) 12.11 0.000680 -0.61 11.50 137. D(C 23,N 22,C 4,C 2) -166.14 0.000358 -0.30 -166.44 138. D(C 13,N 22,C 4,C 5) -162.18 0.001284 -1.31 -163.49 139. D(C 23,N 22,C 13,C 3) 166.58 -0.000294 0.23 166.81 140. D(C 13,N 22,C 4,C 2) 19.57 0.000963 -0.99 18.58 141. D(C 23,N 22,C 13,C 12) -13.50 -0.000602 0.53 -12.97 142. D(H 26,C 23,N 22,C 13) 101.65 0.000521 -0.61 101.04 143. D(H 26,C 23,N 22,C 4) -72.64 0.001195 -1.35 -73.99 144. D(H 25,C 23,N 22,C 13) -137.92 0.000401 -0.60 -138.52 145. D(H 25,C 23,N 22,C 4) 47.79 0.001076 -1.34 46.45 146. D(H 24,C 23,N 22,C 13) -19.31 0.000755 -0.76 -20.06 147. D(H 24,C 23,N 22,C 4) 166.41 0.001429 -1.50 164.91 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.021072 0.238104 -0.296151 H -0.071921 -0.721987 -0.789338 C 1.295463 0.810139 -0.114116 C -1.120859 1.046321 -0.124504 C 1.421100 2.223267 -0.101558 C 2.677539 2.799520 0.059344 C 3.803127 2.006810 0.215385 C 3.693359 0.622835 0.220059 C 2.456087 0.038973 0.063487 C -2.404213 0.504262 0.055211 C -3.511612 1.304646 0.213945 C -3.361475 2.684022 0.217284 C -2.108595 3.253717 0.065065 C -0.980404 2.458819 -0.115549 H 2.791956 3.874090 0.064451 H 4.768182 2.480707 0.343054 H 4.573492 0.006562 0.353892 H 2.353870 -1.040235 0.068015 H -4.220786 3.327996 0.355776 H -2.026151 4.330591 0.100144 H -2.502494 -0.575515 0.061884 H -4.489547 0.860696 0.350166 N 0.286998 2.993810 -0.293254 C 0.454789 4.393304 -0.574681 H -0.472133 4.805664 -0.957863 H 1.222650 4.518793 -1.339189 H 0.752385 4.963698 0.311922 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.039820 0.449952 -0.559644 1 H 1.0000 0 1.008 -0.135910 -1.364358 -1.491633 2 C 6.0000 0 12.011 2.448070 1.530941 -0.215649 3 C 6.0000 0 12.011 -2.118117 1.977260 -0.235279 4 C 6.0000 0 12.011 2.685490 4.201366 -0.191916 5 C 6.0000 0 12.011 5.059815 5.290327 0.112143 6 C 6.0000 0 12.011 7.186869 3.792322 0.407018 7 C 6.0000 0 12.011 6.979438 1.176987 0.415852 8 C 6.0000 0 12.011 4.641332 0.073647 0.119972 9 C 6.0000 0 12.011 -4.543303 0.952918 0.104334 10 C 6.0000 0 12.011 -6.635984 2.465424 0.404297 11 C 6.0000 0 12.011 -6.352266 5.072067 0.410607 12 C 6.0000 0 12.011 -3.984667 6.148634 0.122955 13 C 6.0000 0 12.011 -1.852695 4.646494 -0.218356 14 H 1.0000 0 1.008 5.276032 7.320968 0.121795 15 H 1.0000 0 1.008 9.010559 4.687857 0.648278 16 H 1.0000 0 1.008 8.642647 0.012401 0.668759 17 H 1.0000 0 1.008 4.448170 -1.965759 0.128529 18 H 1.0000 0 1.008 -7.976129 6.289002 0.672319 19 H 1.0000 0 1.008 -3.828871 8.183631 0.189245 20 H 1.0000 0 1.008 -4.729028 -1.087566 0.116943 21 H 1.0000 0 1.008 -8.484015 1.626479 0.661719 22 N 7.0000 0 14.007 0.542348 5.657481 -0.554169 23 C 6.0000 0 12.011 0.859426 8.302142 -1.085990 24 H 1.0000 0 1.008 -0.892203 9.081388 -1.810098 25 H 1.0000 0 1.008 2.310474 8.539282 -2.530700 26 H 1.0000 0 1.008 1.421801 9.380029 0.589446 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.083354742761 0.00000000 0.00000000 C 1 2 0 1.408699030323 119.75885548 0.00000000 C 1 2 3 1.409497079568 119.60789122 165.15375814 C 3 1 2 1.418757955538 119.05944539 149.41251424 C 5 3 1 1.391615747086 119.56575539 180.86763900 C 6 5 3 1.385527914249 120.63605120 359.59547070 C 7 6 5 1.388329808024 120.43027322 359.68631091 C 8 7 6 1.377045170256 119.55923004 0.23046616 C 4 1 2 1.404678430214 122.30989120 31.54299208 C 10 4 1 1.375552000377 121.71868102 180.38159116 C 11 10 4 1.387526942909 119.44660822 359.03423826 C 12 11 10 1.384712991178 120.44019640 359.87059220 C 13 12 11 1.391869110104 120.84331700 1.04688544 H 6 5 3 1.080655601113 120.52382241 179.57986620 H 7 6 5 1.082685941293 119.14225229 180.26231197 H 8 7 6 1.082744811014 120.23435204 180.72089551 H 9 8 7 1.084046986740 120.42097895 180.18805741 H 12 11 10 1.082727041087 120.37830099 180.90831384 H 13 12 11 1.080594863440 118.38948031 181.67299192 H 10 4 1 1.084261602858 117.89813324 0.13911220 H 11 10 4 1.082592566857 120.20795166 179.96147155 N 5 3 1 1.384438715670 118.72447266 358.85002433 C 23 5 3 1.437337749499 118.25541286 193.56705082 H 24 23 5 1.084459591193 109.85476319 164.91891775 H 24 23 5 1.090793819301 109.35504102 46.46086864 H 24 23 5 1.095434581672 112.34815393 286.01837689 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.047243769702 0.00000000 0.00000000 C 1 2 0 2.662055372431 119.75885548 0.00000000 C 1 2 3 2.663563466946 119.60789122 165.15375814 C 3 1 2 2.681063986289 119.05944539 149.41251424 C 5 3 1 2.629772645645 119.56575539 180.86763900 C 6 5 3 2.618268308833 120.63605120 359.59547070 C 7 6 5 2.623563120725 120.43027322 359.68631091 C 8 7 6 2.602238245823 119.55923004 0.23046616 C 4 1 2 2.654457539331 122.30989120 31.54299208 C 10 4 1 2.599416563681 121.71868102 180.38159116 C 11 10 4 2.622045925536 119.44660822 359.03423826 C 12 11 10 2.616728327410 120.44019640 359.87059220 C 13 12 11 2.630251432361 120.84331700 1.04688544 H 6 5 3 2.042143131191 120.52382241 179.57986620 H 7 6 5 2.045979918091 119.14225229 180.26231197 H 8 7 6 2.046091165741 120.23435204 180.72089551 H 9 8 7 2.048551921240 120.42097895 180.18805741 H 12 11 10 2.046057585445 120.37830099 180.90831384 H 13 12 11 2.042028353623 118.38948031 181.67299192 H 10 4 1 2.048957486929 117.89813324 0.13911220 H 11 10 4 2.045803465979 120.20795166 179.96147155 N 5 3 1 2.616210021813 118.72447266 358.85002433 C 23 5 3 2.716174708499 118.25541286 193.56705082 H 24 23 5 2.049331630658 109.85476319 164.91891775 H 24 23 5 2.061301587053 109.35504102 46.46086864 H 24 23 5 2.070071356987 112.34815393 286.01837689 ************************************************************ * 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 ... 5.687e-06 Time for diagonalization ... 0.048 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.037 sec Total time needed ... 0.087 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31003 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31003 Total number of batches ... 499 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 134.83 (63.30%) Average number of basis functions per batch ... 355.98 (66.29%) Average number of large shells per batch ... 102.39 (75.94%) Average number of large basis fcns per batch ... 266.39 (74.83%) Maximum spatial batch extension ... 15.53, 17.09, 13.18 au Average spatial batch extension ... 0.35, 0.35, 0.42 au Time for grid setup = 0.156 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11434 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11434 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 142.48 (66.89%) Average number of basis functions per batch ... 378.08 (70.41%) Average number of large shells per batch ... 108.80 (76.36%) Average number of large basis fcns per batch ... 284.88 (75.35%) Maximum spatial batch extension ... 11.28, 14.17, 17.68 au Average spatial batch extension ... 0.42, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14396 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14396 Total number of batches ... 235 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 141.87 (66.61%) Average number of basis functions per batch ... 375.03 (69.84%) Average number of large shells per batch ... 108.58 (76.53%) Average number of large basis fcns per batch ... 283.10 (75.49%) Maximum spatial batch extension ... 11.31, 16.25, 17.54 au Average spatial batch extension ... 0.40, 0.44, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27136 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27136 Total number of batches ... 435 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 136.46 (64.07%) Average number of basis functions per batch ... 360.50 (67.13%) Average number of large shells per batch ... 103.14 (75.58%) Average number of large basis fcns per batch ... 268.82 (74.57%) Maximum spatial batch extension ... 14.81, 16.37, 17.58 au Average spatial batch extension ... 0.37, 0.34, 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 = 0.499 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 783 GEPOL Volume ... 1602.1337 GEPOL Surface-area ... 816.8603 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 -594.3552865212 0.000000000000 0.00551138 0.00005050 0.0041879 0.007018392 1 -594.3559892213 -0.000702700080 0.00375244 0.00005889 0.0037722 0.006313299 2 -594.3570455094 -0.001056288123 0.00781862 0.00009854 0.0030413 0.005110181 3 -594.3583440128 -0.001298503337 0.01149664 0.00015247 0.0018662 0.003097315 *** 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 -594.35910417 -0.0007601591 0.000190 0.000190 0.001246 0.000012 *** Restarting incremental Fock matrix formation *** 5 -594.35910598 -0.0000018037 0.000085 0.000488 0.000716 0.000007 6 -594.35910529 0.0000006857 0.000148 0.000239 0.000174 0.000002 7 -594.35910664 -0.0000013471 0.000031 0.000201 0.000085 0.000001 8 -594.35910662 0.0000000129 0.000039 0.000102 0.000050 0.000001 9 -594.35910669 -0.0000000635 0.000008 0.000037 0.000070 0.000001 10 -594.35910667 0.0000000141 0.000005 0.000015 0.000009 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118332 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118332 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4383 Average number of shells per batch ... 126.32 (59.30%) Average number of basis functions per batch ... 330.03 (61.46%) Average number of large shells per batch ... 93.53 (74.04%) Average number of large basis fcns per batch ... 239.52 (72.58%) Maximum spatial batch extension ... 13.39, 13.70, 13.30 au Average spatial batch extension ... 0.23, 0.24, 0.25 au Final grid set up in 0.8 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.000976750 Integrated number of electrons ... 103.000122301 Previous integrated no of electrons ... 103.013757982 Old exchange energy = -9.705225279 Eh New exchange energy = -9.705206090 Eh Exchange energy change after final integration = 0.000019189 Eh Total energy after final integration = -594.358110720 Eh Final COS-X integration done in = 12.320 sec Total Energy : -594.35811072 Eh -16173.30643 eV Last Energy change ... 1.5006e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.761248 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011248 Total SCF time: 0 days 0 hours 1 min 37 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.358110719939 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000873375 -0.007908426 0.009660966 2 H : 0.000633475 0.006518719 -0.012291242 3 C : -0.001442127 0.001420422 -0.000295017 4 C : 0.001598299 0.001228799 -0.000008432 5 C : 0.003807948 -0.000191143 -0.001298860 6 C : -0.000709912 -0.000743192 0.000492638 7 C : 0.000434039 -0.000272994 0.000025207 8 C : -0.000354191 0.000215385 -0.000125308 9 C : 0.000214500 0.000670936 0.004271739 10 C : -0.000410386 0.001193714 0.004308931 11 C : 0.000498451 0.000502944 -0.000201140 12 C : -0.000063284 -0.000756258 0.000015763 13 C : 0.000512477 -0.001775158 0.000678338 14 C : -0.004592023 0.000159255 -0.003616911 15 H : 0.000361690 -0.000632085 -0.000203668 16 H : -0.000583844 -0.000214887 -0.000022963 17 H : -0.000460911 0.000436261 0.000043259 18 H : -0.000151969 0.000566315 0.000152264 19 H : 0.000388602 -0.000307494 -0.000044412 20 H : -0.000499185 -0.000348322 -0.000101255 21 H : 0.000181547 0.000532911 0.000159031 22 H : 0.000661514 0.000416250 0.000084752 23 N : 0.000813353 0.002249267 -0.000937275 24 C : -0.000475954 -0.002677823 -0.000867595 25 H : -0.000369149 -0.000099184 0.000850754 26 H : -0.000091660 -0.000294849 -0.000637872 27 H : 0.000905035 0.000201540 0.000628358 Difference to translation invariance: : -0.0000670405 0.0000909016 0.0007200492 Norm of the cartesian gradient ... 0.0218086838 RMS gradient ... 0.0024231871 MAX gradient ... 0.0122912416 ------- TIMINGS ------- Total SCF gradient time ... 22.795 sec One electron gradient .... 0.258 sec ( 1.1%) Prescreening matrices .... 0.268 sec ( 1.2%) RI-J Coulomb gradient .... 2.043 sec ( 9.0%) COSX gradient .... 12.375 sec ( 54.3%) XC gradient .... 5.108 sec ( 22.4%) CPCM gradient .... 1.958 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.937 sec ( 8.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 27 Number of internal coordinates .... 147 Current Energy .... -594.358110720 Eh Current gradient norm .... 0.021808684 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 .... 0.792802011 Lowest eigenvalues of augmented Hessian: -0.010776126 0.015882049 0.016353216 0.018009936 0.020918359 Length of the computed step .... 0.768766040 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.010776 iter: 1 x= -0.018448 g= 65.302502 f(x)= 0.501001 iter: 2 x= -0.027363 g= 22.611597 f(x)= 0.201587 iter: 3 x= -0.035025 g= 9.274474 f(x)= 0.071059 iter: 4 x= -0.038579 g= 5.097412 f(x)= 0.018117 iter: 5 x= -0.039091 g= 4.003112 f(x)= 0.002049 iter: 6 x= -0.039100 g= 3.872192 f(x)= 0.000034 iter: 7 x= -0.039100 g= 3.870012 f(x)= 0.000000 iter: 8 x= -0.039100 g= 3.870012 f(x)= 0.000000 The output lambda is .... -0.039100 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0523845362 RMS(Int)= 0.5181400882 Iter 1: RMS(Cart)= 0.0018725233 RMS(Int)= 0.0012426988 Iter 2: RMS(Cart)= 0.0001879942 RMS(Int)= 0.0001630246 Iter 3: RMS(Cart)= 0.0000205723 RMS(Int)= 0.0000172947 Iter 4: RMS(Cart)= 0.0000025757 RMS(Int)= 0.0000023509 Iter 5: RMS(Cart)= 0.0000002910 RMS(Int)= 0.0000002511 Iter 6: RMS(Cart)= 0.0000000370 RMS(Int)= 0.0000000337 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0101942420 0.0000050000 NO RMS gradient 0.0012720280 0.0001000000 NO MAX gradient 0.0063137195 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1342835118 0.0040000000 NO ........................................................ Max(Bonds) 0.0045 Max(Angles) 0.93 Max(Dihed) 7.69 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) 1.0834 -0.000229 -0.0004 1.0830 2. B(C 2,C 0) 1.4087 -0.000132 -0.0045 1.4042 3. B(C 3,C 0) 1.4095 -0.000243 -0.0043 1.4052 4. B(C 4,C 2) 1.4188 -0.001165 0.0021 1.4209 5. B(C 5,C 4) 1.3916 -0.000807 0.0004 1.3920 6. B(C 6,C 5) 1.3855 -0.000731 0.0011 1.3866 7. B(C 7,C 6) 1.3883 -0.001259 0.0007 1.3891 8. B(C 8,C 7) 1.3770 -0.000829 0.0000 1.3771 9. B(C 8,C 2) 1.4047 -0.000265 0.0012 1.4060 10. B(C 9,C 3) 1.4047 -0.000290 0.0011 1.4058 11. B(C 10,C 9) 1.3756 -0.001389 0.0004 1.3759 12. B(C 11,C 10) 1.3875 -0.002040 0.0013 1.3888 13. B(C 12,C 11) 1.3847 -0.000944 0.0011 1.3858 14. B(C 13,C 12) 1.3919 -0.001140 0.0006 1.3924 15. B(C 13,C 3) 1.4195 -0.001345 0.0020 1.4215 16. B(H 14,C 5) 1.0807 -0.000584 0.0007 1.0814 17. B(H 15,C 6) 1.0827 -0.000612 0.0007 1.0834 18. B(H 16,C 7) 1.0827 -0.000620 0.0008 1.0836 19. B(H 17,C 8) 1.0840 -0.000557 0.0007 1.0847 20. B(H 18,C 11) 1.0827 -0.000509 0.0005 1.0833 21. B(H 19,C 12) 1.0806 -0.000401 0.0005 1.0811 22. B(H 20,C 9) 1.0843 -0.000535 0.0007 1.0849 23. B(H 21,C 10) 1.0826 -0.000759 0.0010 1.0836 24. B(N 22,C 13) 1.3871 0.002299 -0.0031 1.3840 25. B(N 22,C 4) 1.3844 0.001443 -0.0019 1.3825 26. B(C 23,N 22) 1.4373 -0.002787 0.0021 1.4394 27. B(H 24,C 23) 1.0845 0.000000 -0.0000 1.0845 28. B(H 25,C 23) 1.0908 0.000383 -0.0008 1.0900 29. B(H 26,C 23) 1.0954 0.000806 -0.0011 1.0943 30. A(C 2,C 0,C 3) 118.97 -0.000478 0.93 119.90 31. A(H 1,C 0,C 3) 119.61 -0.000238 0.34 119.95 32. A(H 1,C 0,C 2) 119.76 -0.000161 0.35 120.11 33. A(C 0,C 2,C 4) 119.06 0.000753 -0.04 119.02 34. A(C 4,C 2,C 8) 118.20 -0.000689 0.06 118.25 35. A(C 0,C 2,C 8) 122.74 -0.000064 -0.02 122.72 36. A(C 0,C 3,C 9) 122.31 -0.000143 0.00 122.31 37. A(C 0,C 3,C 13) 119.42 0.000756 -0.04 119.37 38. A(C 9,C 3,C 13) 118.27 -0.000611 0.04 118.31 39. A(C 2,C 4,C 5) 119.57 0.000210 -0.06 119.51 40. A(C 5,C 4,N 22) 121.68 0.000793 -0.10 121.57 41. A(C 2,C 4,N 22) 118.72 -0.000999 0.14 118.86 42. A(C 4,C 5,C 6) 120.64 0.000329 -0.01 120.63 43. A(C 4,C 5,H 14) 120.52 0.000228 0.06 120.59 44. A(C 6,C 5,H 14) 118.84 -0.000556 -0.06 118.78 45. A(C 5,C 6,C 7) 120.43 -0.000329 0.02 120.45 46. A(C 7,C 6,H 15) 120.42 0.000247 -0.02 120.40 47. A(C 5,C 6,H 15) 119.14 0.000081 -0.00 119.14 48. A(C 6,C 7,H 16) 120.23 -0.000122 -0.01 120.23 49. A(C 6,C 7,C 8) 119.56 -0.000006 0.06 119.62 50. A(C 8,C 7,H 16) 120.20 0.000128 -0.05 120.16 51. A(C 7,C 8,H 17) 120.42 -0.000070 0.02 120.44 52. A(C 2,C 8,H 17) 117.98 -0.000407 0.06 118.03 53. A(C 2,C 8,C 7) 121.60 0.000477 -0.07 121.53 54. A(C 3,C 9,C 10) 121.72 0.000574 -0.08 121.64 55. A(C 10,C 9,H 20) 120.38 -0.000164 0.03 120.41 56. A(C 3,C 9,H 20) 117.90 -0.000410 0.06 117.95 57. A(C 9,C 10,C 11) 119.45 -0.000120 0.07 119.52 58. A(C 11,C 10,H 21) 120.34 -0.000042 -0.02 120.32 59. A(C 9,C 10,H 21) 120.21 0.000162 -0.05 120.15 60. A(C 10,C 11,C 12) 120.44 -0.000186 0.01 120.45 61. A(C 12,C 11,H 18) 119.17 0.000117 0.01 119.19 62. A(C 10,C 11,H 18) 120.38 0.000067 -0.02 120.36 63. A(C 13,C 12,H 19) 120.76 0.000198 -0.01 120.75 64. A(C 11,C 12,H 19) 118.39 -0.000731 0.05 118.44 65. A(C 11,C 12,C 13) 120.84 0.000532 -0.04 120.81 66. A(C 12,C 13,N 22) 122.48 0.001263 -0.16 122.31 67. A(C 3,C 13,N 22) 118.25 -0.001071 0.17 118.42 68. A(C 3,C 13,C 12) 119.27 -0.000191 0.00 119.27 69. A(C 13,N 22,C 23) 120.48 0.000333 -0.21 120.27 70. A(C 4,N 22,C 23) 118.26 -0.000496 -0.07 118.18 71. A(C 4,N 22,C 13) 121.07 0.000127 0.33 121.40 72. A(H 25,C 23,H 26) 108.43 0.000200 -0.09 108.34 73. A(H 24,C 23,H 26) 108.67 0.000204 -0.03 108.64 74. A(N 22,C 23,H 26) 112.35 -0.000042 0.10 112.44 75. A(H 24,C 23,H 25) 108.08 0.000400 -0.10 107.98 76. A(N 22,C 23,H 25) 109.36 -0.000360 0.09 109.44 77. A(N 22,C 23,H 24) 109.85 -0.000373 0.03 109.89 78. D(C 4,C 2,C 0,C 3) -15.84 -0.002470 3.02 -12.81 79. D(C 4,C 2,C 0,H 1) 149.41 -0.006314 7.69 157.11 80. D(C 8,C 2,C 0,H 1) -30.91 -0.006154 7.56 -23.35 81. D(C 8,C 2,C 0,C 3) 163.84 -0.002310 2.88 166.73 82. D(C 13,C 3,C 0,H 1) -149.21 0.006298 -7.69 -156.89 83. D(C 9,C 3,C 0,C 2) -163.19 0.002316 -2.92 -166.10 84. D(C 9,C 3,C 0,H 1) 31.54 0.006142 -7.57 23.98 85. D(C 13,C 3,C 0,C 2) 16.07 0.002472 -3.04 13.03 86. D(N 22,C 4,C 2,C 8) 179.16 0.000617 -0.78 178.37 87. D(N 22,C 4,C 2,C 0) -1.15 0.000772 -0.91 -2.06 88. D(C 5,C 4,C 2,C 0) -179.13 0.000618 -0.80 -179.94 89. D(C 5,C 4,C 2,C 8) 1.17 0.000463 -0.67 0.50 90. D(C 6,C 5,C 4,N 22) -178.33 -0.000451 0.60 -177.73 91. D(C 6,C 5,C 4,C 2) -0.40 -0.000330 0.45 0.05 92. D(H 14,C 5,C 4,C 2) 179.58 -0.000246 0.36 179.94 93. D(H 14,C 5,C 4,N 22) 1.66 -0.000367 0.50 2.16 94. D(H 15,C 6,C 5,H 14) 0.28 0.000024 -0.04 0.24 95. D(H 15,C 6,C 5,C 4) -179.74 0.000107 -0.14 -179.87 96. D(C 7,C 6,C 5,H 14) 179.70 -0.000101 0.13 179.83 97. D(C 7,C 6,C 5,C 4) -0.31 -0.000019 0.03 -0.28 98. D(H 16,C 7,C 6,H 15) 0.14 0.000010 -0.03 0.11 99. D(H 16,C 7,C 6,C 5) -179.28 0.000138 -0.20 -179.48 100. D(C 8,C 7,C 6,H 15) 179.65 0.000082 -0.12 179.53 101. D(C 8,C 7,C 6,C 5) 0.23 0.000211 -0.29 -0.06 102. D(C 2,C 8,C 7,H 16) -179.90 0.000019 -0.04 -179.94 103. D(C 2,C 8,C 7,C 6) 0.59 -0.000052 0.05 0.64 104. D(H 17,C 8,C 2,C 4) 179.11 -0.000198 0.30 179.41 105. D(H 17,C 8,C 2,C 0) -0.57 -0.000361 0.44 -0.13 106. D(H 17,C 8,C 7,C 6) -179.81 -0.000139 0.18 -179.63 107. D(C 7,C 8,C 2,C 4) -1.28 -0.000281 0.43 -0.85 108. D(C 7,C 8,C 2,C 0) 179.04 -0.000444 0.56 179.60 109. D(H 17,C 8,C 7,H 16) -0.30 -0.000067 0.09 -0.21 110. D(H 20,C 9,C 3,C 13) -179.12 0.000183 -0.27 -179.39 111. D(H 20,C 9,C 3,C 0) 0.14 0.000347 -0.39 -0.25 112. D(C 10,C 9,C 3,C 13) 1.12 0.000256 -0.36 0.76 113. D(C 10,C 9,C 3,C 0) -179.62 0.000421 -0.48 -180.10 114. D(H 21,C 10,C 9,H 20) 0.21 0.000083 -0.11 0.10 115. D(H 21,C 10,C 9,C 3) 179.96 0.000007 -0.01 179.95 116. D(C 11,C 10,C 9,H 20) 179.28 0.000100 -0.12 179.17 117. D(C 11,C 10,C 9,C 3) -0.97 0.000025 -0.02 -0.99 118. D(H 18,C 11,C 10,H 21) -0.02 -0.000034 0.06 0.04 119. D(H 18,C 11,C 10,C 9) -179.09 -0.000054 0.07 -179.02 120. D(C 12,C 11,C 10,H 21) 178.94 -0.000168 0.24 179.18 121. D(C 12,C 11,C 10,C 9) -0.13 -0.000188 0.25 0.12 122. D(H 19,C 12,C 11,H 18) 0.65 0.000024 -0.01 0.63 123. D(H 19,C 12,C 11,C 10) -178.33 0.000157 -0.20 -178.52 124. D(C 13,C 12,C 11,H 18) -179.98 -0.000073 0.10 -179.88 125. D(C 13,C 12,C 11,C 10) 1.05 0.000060 -0.09 0.96 126. D(N 22,C 13,C 12,H 19) -1.72 0.000419 -0.56 -2.28 127. D(C 3,C 13,C 12,H 19) 178.49 0.000126 -0.20 178.29 128. D(C 3,C 13,C 12,C 11) -0.87 0.000231 -0.31 -1.17 129. D(N 22,C 13,C 3,C 9) -179.99 -0.000663 0.84 -179.15 130. D(N 22,C 13,C 3,C 0) 0.73 -0.000816 0.95 1.68 131. D(N 22,C 13,C 12,C 11) 178.92 0.000524 -0.66 178.25 132. D(C 12,C 13,C 3,C 9) -0.20 -0.000378 0.52 0.32 133. D(C 12,C 13,C 3,C 0) -179.48 -0.000531 0.64 -178.84 134. D(C 4,N 22,C 13,C 12) 161.89 -0.001348 1.68 163.57 135. D(C 4,N 22,C 13,C 3) -18.33 -0.001056 1.34 -16.99 136. D(C 23,N 22,C 4,C 5) 11.50 0.000764 -0.93 10.58 137. D(C 23,N 22,C 4,C 2) -166.43 0.000620 -0.80 -167.23 138. D(C 13,N 22,C 4,C 5) -163.47 0.001203 -1.48 -164.96 139. D(C 23,N 22,C 13,C 3) 166.80 -0.000567 0.76 167.56 140. D(C 13,N 22,C 4,C 2) 18.59 0.001059 -1.35 17.23 141. D(C 23,N 22,C 13,C 12) -12.98 -0.000858 1.10 -11.88 142. D(H 26,C 23,N 22,C 13) 101.03 0.000451 -0.55 100.48 143. D(H 26,C 23,N 22,C 4) -73.98 0.000898 -1.13 -75.11 144. D(H 25,C 23,N 22,C 13) -138.53 0.000431 -0.54 -139.07 145. D(H 25,C 23,N 22,C 4) 46.46 0.000877 -1.12 45.34 146. D(H 24,C 23,N 22,C 13) -20.07 0.000480 -0.59 -20.66 147. D(H 24,C 23,N 22,C 4) 164.92 0.000926 -1.17 163.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.021460 0.238226 -0.242986 H -0.077407 -0.773277 -0.617051 C 1.296502 0.808702 -0.098332 C -1.121018 1.045113 -0.107053 C 1.421039 2.224016 -0.091252 C 2.679871 2.801163 0.049626 C 3.809634 2.008147 0.181708 C 3.701705 0.623231 0.181338 C 2.462498 0.037185 0.049847 C -2.409734 0.504278 0.044450 C -3.518507 1.308038 0.178047 C -3.366316 2.688515 0.184525 C -2.109138 3.257031 0.055192 C -0.978851 2.459477 -0.103427 H 2.794665 3.876386 0.056372 H 4.777292 2.482631 0.291993 H 4.586066 0.007183 0.293282 H 2.362148 -1.042898 0.053689 H -4.228068 3.333809 0.304774 H -2.025261 4.334311 0.089045 H -2.510458 -0.575933 0.050970 H -4.500956 0.865503 0.292612 N 0.286789 2.993800 -0.270063 C 0.452769 4.397887 -0.540161 H -0.469926 4.809316 -0.934359 H 1.229931 4.533248 -1.292340 H 0.735153 4.964523 0.352434 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.040554 0.450181 -0.459177 1 H 1.0000 0 1.008 -0.146278 -1.461281 -1.166057 2 C 6.0000 0 12.011 2.450034 1.528226 -0.185821 3 C 6.0000 0 12.011 -2.118418 1.974977 -0.202301 4 C 6.0000 0 12.011 2.685375 4.202782 -0.172441 5 C 6.0000 0 12.011 5.064223 5.293431 0.093779 6 C 6.0000 0 12.011 7.199164 3.794847 0.343378 7 C 6.0000 0 12.011 6.995209 1.177736 0.342679 8 C 6.0000 0 12.011 4.653447 0.070269 0.094197 9 C 6.0000 0 12.011 -4.553737 0.952948 0.083998 10 C 6.0000 0 12.011 -6.649015 2.471833 0.336460 11 C 6.0000 0 12.011 -6.361416 5.080558 0.348703 12 C 6.0000 0 12.011 -3.985694 6.154896 0.104297 13 C 6.0000 0 12.011 -1.849761 4.647737 -0.195448 14 H 1.0000 0 1.008 5.281151 7.325308 0.106528 15 H 1.0000 0 1.008 9.027773 4.691493 0.551787 16 H 1.0000 0 1.008 8.666409 0.013574 0.554222 17 H 1.0000 0 1.008 4.463813 -1.970792 0.101458 18 H 1.0000 0 1.008 -7.989890 6.299985 0.575940 19 H 1.0000 0 1.008 -3.827189 8.190661 0.168271 20 H 1.0000 0 1.008 -4.744078 -1.088356 0.096319 21 H 1.0000 0 1.008 -8.505575 1.635563 0.552957 22 N 7.0000 0 14.007 0.541952 5.657462 -0.510345 23 C 6.0000 0 12.011 0.855609 8.310802 -1.020756 24 H 1.0000 0 1.008 -0.888032 9.088291 -1.765682 25 H 1.0000 0 1.008 2.324233 8.566597 -2.442169 26 H 1.0000 0 1.008 1.389238 9.381590 0.666003 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.082975346326 0.00000000 0.00000000 C 1 2 0 1.404314631673 119.86044050 0.00000000 C 1 2 3 1.405276886822 119.70143457 169.90150171 C 3 1 2 1.420800273181 118.99675966 157.10318637 C 5 3 1 1.391977898684 119.52447484 180.08763160 C 6 5 3 1.386608691889 120.62023106 0.04627423 C 7 6 5 1.389114921124 120.45440448 359.71692373 C 8 7 6 1.377089246920 119.61859205 359.94392587 C 4 1 2 1.405788821269 122.33111624 23.94646511 C 10 4 1 1.375956092338 121.63078500 179.91992610 C 11 10 4 1.388856637113 119.52300823 359.01131160 C 12 11 10 1.385797144984 120.44716529 0.11862595 C 13 12 11 1.392408443295 120.80100092 0.96432107 H 6 5 3 1.081354783004 120.59103040 179.94266927 H 7 6 5 1.083355847938 119.14139487 180.12790831 H 8 7 6 1.083577259304 120.22346948 180.52256112 H 9 8 7 1.084741770264 120.44098750 180.35995371 H 12 11 10 1.083272044695 120.36066204 180.97938427 H 13 12 11 1.081070776236 118.44203253 181.49425144 H 10 4 1 1.084917144112 117.95689662 359.76177259 H 11 10 4 1.083590624504 120.15280164 179.94804489 N 5 3 1 1.382412475617 118.82448296 357.95498196 C 23 5 3 1.439431073112 118.21809370 192.76932390 H 24 23 5 1.084450295141 109.88736897 163.75881854 H 24 23 5 1.089990088337 109.44121044 45.34744138 H 24 23 5 1.094322897834 112.44434297 284.90025107 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.046526814345 0.00000000 0.00000000 C 1 2 0 2.653770059720 119.86044050 0.00000000 C 1 2 3 2.655588458423 119.70143457 169.90150171 C 3 1 2 2.684923407312 118.99675966 157.10318637 C 5 3 1 2.630457012984 119.52447484 180.08763160 C 6 5 3 2.620310682585 120.62023106 0.04627423 C 7 6 5 2.625046769468 120.45440448 359.71692373 C 8 7 6 2.602321538646 119.61859205 359.94392587 C 4 1 2 2.656555874326 122.33111624 23.94646511 C 10 4 1 2.600180186820 121.63078500 179.91992610 C 11 10 4 2.624558683423 119.52300823 359.01131160 C 12 11 10 2.618777081190 120.44716529 0.11862595 C 13 12 11 2.631270624387 120.80100092 0.96432107 H 6 5 3 2.043464393484 120.59103040 179.94266927 H 7 6 5 2.047245858184 119.14139487 180.12790831 H 8 7 6 2.047664265029 120.22346948 180.52256112 H 9 8 7 2.049864871824 120.44098750 180.35995371 H 12 11 10 2.047087493007 120.36066204 180.97938427 H 13 12 11 2.042927698472 118.44203253 181.49425144 H 10 4 1 2.050196280368 117.95689662 359.76177259 H 11 10 4 2.047689521597 120.15280164 179.94804489 N 5 3 1 2.612380983032 118.82448296 357.95498196 C 23 5 3 2.720130516837 118.21809370 192.76932390 H 24 23 5 2.049314063666 109.88736897 163.75881854 H 24 23 5 2.059782755646 109.44121044 45.34744138 H 24 23 5 2.067970578986 112.44434297 284.90025107 ************************************************************ * 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 ... 5.724e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.038 sec Total time needed ... 0.088 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 31007 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31007 Total number of batches ... 500 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 135.27 (63.50%) Average number of basis functions per batch ... 357.23 (66.52%) Average number of large shells per batch ... 102.02 (75.42%) Average number of large basis fcns per batch ... 265.23 (74.25%) Maximum spatial batch extension ... 13.37, 17.09, 18.73 au Average spatial batch extension ... 0.34, 0.33, 0.42 au Time for grid setup = 0.165 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11440 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11440 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 142.04 (66.69%) Average number of basis functions per batch ... 377.24 (70.25%) Average number of large shells per batch ... 108.60 (76.46%) Average number of large basis fcns per batch ... 283.88 (75.25%) Maximum spatial batch extension ... 9.40, 13.89, 18.60 au Average spatial batch extension ... 0.38, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14399 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14399 Total number of batches ... 236 Average number of points per batch ... 61 Average number of grid points per atom ... 533 Average number of shells per batch ... 141.55 (66.45%) Average number of basis functions per batch ... 375.23 (69.87%) Average number of large shells per batch ... 108.10 (76.37%) Average number of large basis fcns per batch ... 281.84 (75.11%) Maximum spatial batch extension ... 11.30, 15.14, 19.65 au Average spatial batch extension ... 0.38, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27140 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27140 Total number of batches ... 435 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 136.55 (64.11%) Average number of basis functions per batch ... 360.59 (67.15%) Average number of large shells per batch ... 103.38 (75.70%) Average number of large basis fcns per batch ... 269.20 (74.65%) Maximum spatial batch extension ... 12.66, 14.88, 17.85 au Average spatial batch extension ... 0.34, 0.34, 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 = 0.508 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 773 GEPOL Volume ... 1601.5958 GEPOL Surface-area ... 815.6011 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 -594.3591365442 0.000000000000 0.00421543 0.00003999 0.0048785 0.007251252 1 -594.3597778913 -0.000641347059 0.00488861 0.00005384 0.0043935 0.006543066 2 -594.3608288564 -0.001050965100 0.00704242 0.00008183 0.0035133 0.005248991 3 -594.3620437904 -0.001214933991 0.00784234 0.00011985 0.0021052 0.003153069 *** 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 -594.36273693 -0.0006931409 0.000090 0.000090 0.000669 0.000004 *** Restarting incremental Fock matrix formation *** 5 -594.36273718 -0.0000002516 0.000068 0.000313 0.001342 0.000011 6 -594.36273694 0.0000002457 0.000120 0.000194 0.000071 0.000001 7 -594.36273737 -0.0000004298 0.000012 0.000085 0.000291 0.000002 8 -594.36273737 -0.0000000077 0.000019 0.000038 0.000069 0.000000 9 -594.36273739 -0.0000000118 0.000004 0.000017 0.000127 0.000001 10 -594.36273737 0.0000000127 0.000004 0.000010 0.000024 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118338 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118338 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4383 Average number of shells per batch ... 126.37 (59.33%) Average number of basis functions per batch ... 330.14 (61.48%) Average number of large shells per batch ... 93.46 (73.96%) Average number of large basis fcns per batch ... 239.23 (72.46%) Maximum spatial batch extension ... 13.39, 14.00, 16.14 au Average spatial batch extension ... 0.23, 0.23, 0.26 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001035165 Integrated number of electrons ... 103.000022533 Previous integrated no of electrons ... 103.013731695 Old exchange energy = -9.704990499 Eh New exchange energy = -9.704971286 Eh Exchange energy change after final integration = 0.000019213 Eh Total energy after final integration = -594.361682986 Eh Final COS-X integration done in = 12.450 sec Total Energy : -594.36168299 Eh -16173.40363 eV Last Energy change ... 1.0095e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.761175 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011175 Total SCF time: 0 days 0 hours 1 min 37 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.361682985530 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000412820 -0.004581627 0.007978964 2 H : 0.000311696 0.004139202 -0.010038145 3 C : -0.001701503 0.000283302 -0.000735657 4 C : 0.001732623 0.000224844 -0.000507947 5 C : 0.001300776 0.000738513 -0.000513992 6 C : -0.000867895 -0.000315533 0.000452070 7 C : 0.000370109 -0.000206958 0.000049285 8 C : -0.000544858 0.000189708 -0.000275561 9 C : 0.000166473 0.000296750 0.003404872 10 C : -0.000278420 0.000583110 0.003444003 11 C : 0.000603077 0.000300102 -0.000280081 12 C : -0.000141287 -0.000237255 0.000029791 13 C : 0.000916926 -0.000951256 0.000570193 14 C : -0.001493552 0.000705107 -0.002613169 15 H : 0.000421174 -0.000040954 -0.000276246 16 H : -0.000151503 -0.000011174 -0.000002662 17 H : -0.000052854 0.000069523 0.000127765 18 H : -0.000100251 0.000090039 0.000154787 19 H : 0.000077706 -0.000049748 -0.000017639 20 H : -0.000242545 0.000167884 -0.000195889 21 H : 0.000081038 0.000085949 0.000138123 22 H : 0.000093084 0.000084944 0.000168336 23 N : -0.000059510 -0.000005149 -0.000728192 24 C : -0.000156710 -0.001845645 -0.000416908 25 H : -0.000416975 0.000061726 0.000814865 26 H : -0.000235263 0.000030532 -0.000303944 27 H : 0.000701333 0.000222466 -0.000077679 Difference to translation invariance: : -0.0000799325 0.0000284043 0.0003493434 Norm of the cartesian gradient ... 0.0160079232 RMS gradient ... 0.0017786581 MAX gradient ... 0.0100381454 ------- TIMINGS ------- Total SCF gradient time ... 22.846 sec One electron gradient .... 0.259 sec ( 1.1%) Prescreening matrices .... 0.268 sec ( 1.2%) RI-J Coulomb gradient .... 2.032 sec ( 8.9%) COSX gradient .... 12.479 sec ( 54.6%) XC gradient .... 5.222 sec ( 22.9%) CPCM gradient .... 1.935 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.914 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.361682986 Eh Current gradient norm .... 0.016007923 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 .... 0.841266780 Lowest eigenvalues of augmented Hessian: -0.007046908 0.015796511 0.016443522 0.016982280 0.020903795 Length of the computed step .... 0.642626355 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.007047 iter: 1 x= -0.013692 g= 48.606177 f(x)= 0.322969 iter: 2 x= -0.020533 g= 18.049253 f(x)= 0.123482 iter: 3 x= -0.025101 g= 8.419743 f(x)= 0.038465 iter: 4 x= -0.026400 g= 5.538687 f(x)= 0.007192 iter: 5 x= -0.026476 g= 4.966313 f(x)= 0.000381 iter: 6 x= -0.026477 g= 4.935046 f(x)= 0.000001 iter: 7 x= -0.026477 g= 4.934947 f(x)= 0.000000 iter: 8 x= -0.026477 g= 4.934947 f(x)= 0.000000 The output lambda is .... -0.026477 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0539530896 RMS(Int)= 0.8968105464 Iter 1: RMS(Cart)= 0.0018919681 RMS(Int)= 0.0012241497 Iter 2: RMS(Cart)= 0.0001821304 RMS(Int)= 0.0001563080 Iter 3: RMS(Cart)= 0.0000197782 RMS(Int)= 0.0000166584 Iter 4: RMS(Cart)= 0.0000024072 RMS(Int)= 0.0000021941 Iter 5: RMS(Cart)= 0.0000002738 RMS(Int)= 0.0000002382 Iter 6: RMS(Cart)= 0.0000000337 RMS(Int)= 0.0000000306 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0035722656 0.0000050000 NO RMS gradient 0.0009396753 0.0001000000 NO MAX gradient 0.0048520572 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1327709135 0.0040000000 NO ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.76 Max(Dihed) 7.61 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) 1.0830 -0.000430 0.0007 1.0837 2. B(C 2,C 0) 1.4043 -0.000746 -0.0026 1.4017 3. B(C 3,C 0) 1.4053 -0.000804 -0.0024 1.4029 4. B(C 4,C 2) 1.4208 -0.000119 0.0008 1.4216 5. B(C 5,C 4) 1.3920 -0.000425 0.0001 1.3920 6. B(C 6,C 5) 1.3866 -0.000186 0.0010 1.3876 7. B(C 7,C 6) 1.3891 -0.000442 0.0006 1.3897 8. B(C 8,C 7) 1.3771 -0.000372 0.0001 1.3772 9. B(C 8,C 2) 1.4060 0.000031 0.0010 1.4070 10. B(C 9,C 3) 1.4058 0.000002 0.0009 1.4067 11. B(C 10,C 9) 1.3760 -0.000596 0.0004 1.3763 12. B(C 11,C 10) 1.3889 -0.000731 0.0010 1.3899 13. B(C 12,C 11) 1.3858 -0.000325 0.0011 1.3869 14. B(C 13,C 12) 1.3924 -0.000899 0.0007 1.3931 15. B(C 13,C 3) 1.4215 -0.000492 0.0013 1.4228 16. B(H 14,C 5) 1.0814 0.000018 -0.0001 1.0813 17. B(H 15,C 6) 1.0834 -0.000128 0.0002 1.0836 18. B(H 16,C 7) 1.0836 -0.000073 0.0003 1.0838 19. B(H 17,C 8) 1.0847 -0.000096 0.0002 1.0850 20. B(H 18,C 11) 1.0833 -0.000106 0.0002 1.0834 21. B(H 19,C 12) 1.0811 0.000128 -0.0004 1.0807 22. B(H 20,C 9) 1.0849 -0.000078 0.0002 1.0851 23. B(H 21,C 10) 1.0836 -0.000100 0.0003 1.0839 24. B(N 22,C 13) 1.3839 -0.000502 0.0007 1.3846 25. B(N 22,C 4) 1.3824 -0.000318 0.0005 1.3829 26. B(C 23,N 22) 1.4394 -0.001505 0.0024 1.4418 27. B(H 24,C 23) 1.0845 0.000109 -0.0004 1.0841 28. B(H 25,C 23) 1.0900 0.000074 -0.0005 1.0895 29. B(H 26,C 23) 1.0943 0.000181 -0.0006 1.0937 30. A(C 2,C 0,C 3) 119.67 -0.000705 0.76 120.42 31. A(H 1,C 0,C 3) 119.70 0.000018 -0.06 119.64 32. A(H 1,C 0,C 2) 119.86 0.000236 -0.11 119.75 33. A(C 0,C 2,C 4) 119.00 0.000429 -0.09 118.91 34. A(C 4,C 2,C 8) 118.26 -0.000466 0.10 118.36 35. A(C 0,C 2,C 8) 122.75 0.000037 -0.01 122.73 36. A(C 0,C 3,C 9) 122.33 0.000001 0.01 122.34 37. A(C 0,C 3,C 13) 119.36 0.000496 -0.11 119.25 38. A(C 9,C 3,C 13) 118.31 -0.000496 0.10 118.40 39. A(C 2,C 4,C 5) 119.52 0.000285 -0.07 119.46 40. A(C 5,C 4,N 22) 121.62 0.000248 -0.05 121.56 41. A(C 2,C 4,N 22) 118.82 -0.000531 0.11 118.94 42. A(C 4,C 5,C 6) 120.62 0.000038 0.02 120.64 43. A(C 4,C 5,H 14) 120.59 0.000362 -0.03 120.56 44. A(C 6,C 5,H 14) 118.79 -0.000401 0.01 118.80 45. A(C 5,C 6,C 7) 120.45 -0.000188 0.01 120.46 46. A(C 7,C 6,H 15) 120.40 0.000183 -0.03 120.37 47. A(C 5,C 6,H 15) 119.14 0.000004 0.02 119.17 48. A(C 6,C 7,H 16) 120.22 -0.000164 0.01 120.23 49. A(C 6,C 7,C 8) 119.62 0.000182 0.03 119.65 50. A(C 8,C 7,H 16) 120.16 -0.000018 -0.04 120.12 51. A(C 7,C 8,H 17) 120.44 -0.000008 0.02 120.46 52. A(C 2,C 8,H 17) 118.04 -0.000138 0.06 118.09 53. A(C 2,C 8,C 7) 121.52 0.000146 -0.08 121.45 54. A(C 3,C 9,C 10) 121.63 0.000167 -0.08 121.55 55. A(C 10,C 9,H 20) 120.41 -0.000010 0.02 120.43 56. A(C 3,C 9,H 20) 117.96 -0.000157 0.07 118.02 57. A(C 9,C 10,C 11) 119.52 0.000103 0.05 119.57 58. A(C 11,C 10,H 21) 120.32 -0.000077 -0.01 120.30 59. A(C 9,C 10,H 21) 120.15 -0.000026 -0.03 120.12 60. A(C 10,C 11,C 12) 120.45 -0.000192 0.01 120.45 61. A(C 12,C 11,H 18) 119.19 0.000106 0.01 119.20 62. A(C 10,C 11,H 18) 120.36 0.000084 -0.02 120.34 63. A(C 13,C 12,H 19) 120.75 0.000180 -0.05 120.70 64. A(C 11,C 12,H 19) 118.44 -0.000300 0.06 118.50 65. A(C 11,C 12,C 13) 120.80 0.000121 -0.01 120.79 66. A(C 12,C 13,N 22) 122.34 0.000088 -0.06 122.28 67. A(C 3,C 13,N 22) 118.38 -0.000386 0.10 118.48 68. A(C 3,C 13,C 12) 119.28 0.000299 -0.06 119.22 69. A(C 13,N 22,C 23) 120.31 -0.000196 -0.07 120.24 70. A(C 4,N 22,C 23) 118.22 0.000110 -0.14 118.08 71. A(C 4,N 22,C 13) 121.32 0.000053 0.27 121.59 72. A(H 25,C 23,H 26) 108.34 -0.000226 0.05 108.39 73. A(H 24,C 23,H 26) 108.64 -0.000102 0.05 108.69 74. A(N 22,C 23,H 26) 112.44 0.000418 -0.09 112.35 75. A(H 24,C 23,H 25) 107.98 0.000219 -0.14 107.84 76. A(N 22,C 23,H 25) 109.44 0.000047 -0.01 109.43 77. A(N 22,C 23,H 24) 109.89 -0.000358 0.14 110.03 78. D(C 4,C 2,C 0,C 3) -12.80 -0.001920 2.93 -9.87 79. D(C 4,C 2,C 0,H 1) 157.10 -0.004838 7.50 164.61 80. D(C 8,C 2,C 0,H 1) -23.34 -0.004811 7.61 -15.73 81. D(C 8,C 2,C 0,C 3) 166.76 -0.001893 3.03 169.79 82. D(C 13,C 3,C 0,H 1) -156.91 0.004852 -7.51 -164.42 83. D(C 9,C 3,C 0,C 2) -166.13 0.001915 -3.05 -169.18 84. D(C 9,C 3,C 0,H 1) 23.95 0.004806 -7.58 16.36 85. D(C 13,C 3,C 0,C 2) 13.01 0.001961 -2.97 10.04 86. D(N 22,C 4,C 2,C 8) 178.38 0.000522 -0.83 177.55 87. D(N 22,C 4,C 2,C 0) -2.05 0.000549 -0.72 -2.77 88. D(C 5,C 4,C 2,C 0) -179.91 0.000498 -0.69 -180.60 89. D(C 5,C 4,C 2,C 8) 0.51 0.000470 -0.79 -0.28 90. D(C 6,C 5,C 4,N 22) -177.76 -0.000359 0.57 -177.19 91. D(C 6,C 5,C 4,C 2) 0.05 -0.000324 0.54 0.58 92. D(H 14,C 5,C 4,C 2) 179.94 -0.000295 0.52 180.47 93. D(H 14,C 5,C 4,N 22) 2.14 -0.000331 0.56 2.70 94. D(H 15,C 6,C 5,H 14) 0.23 0.000058 -0.13 0.10 95. D(H 15,C 6,C 5,C 4) -179.87 0.000087 -0.13 -180.01 96. D(C 7,C 6,C 5,H 14) 179.82 -0.000041 0.03 179.84 97. D(C 7,C 6,C 5,C 4) -0.28 -0.000012 0.02 -0.27 98. D(H 16,C 7,C 6,H 15) 0.11 0.000060 -0.14 -0.04 99. D(H 16,C 7,C 6,C 5) -179.48 0.000161 -0.30 -179.78 100. D(C 8,C 7,C 6,H 15) 179.53 0.000089 -0.14 179.38 101. D(C 8,C 7,C 6,C 5) -0.06 0.000190 -0.30 -0.35 102. D(C 2,C 8,C 7,H 16) -179.94 0.000002 0.02 -179.92 103. D(C 2,C 8,C 7,C 6) 0.64 -0.000026 0.02 0.66 104. D(H 17,C 8,C 2,C 4) 179.41 -0.000243 0.47 179.88 105. D(H 17,C 8,C 2,C 0) -0.15 -0.000273 0.37 0.22 106. D(H 17,C 8,C 7,C 6) -179.64 -0.000084 0.08 -179.56 107. D(C 7,C 8,C 2,C 4) -0.86 -0.000299 0.53 -0.34 108. D(C 7,C 8,C 2,C 0) 179.58 -0.000329 0.42 180.00 109. D(H 17,C 8,C 7,H 16) -0.22 -0.000056 0.08 -0.14 110. D(H 20,C 9,C 3,C 13) -179.39 0.000214 -0.41 -179.80 111. D(H 20,C 9,C 3,C 0) -0.24 0.000268 -0.33 -0.57 112. D(C 10,C 9,C 3,C 13) 0.77 0.000279 -0.49 0.28 113. D(C 10,C 9,C 3,C 0) 179.92 0.000333 -0.41 179.51 114. D(H 21,C 10,C 9,H 20) 0.11 0.000072 -0.10 0.01 115. D(H 21,C 10,C 9,C 3) 179.95 0.000006 -0.02 179.93 116. D(C 11,C 10,C 9,H 20) 179.17 0.000081 -0.07 179.11 117. D(C 11,C 10,C 9,C 3) -0.99 0.000015 0.01 -0.98 118. D(H 18,C 11,C 10,H 21) 0.04 -0.000071 0.15 0.20 119. D(H 18,C 11,C 10,C 9) -179.02 -0.000080 0.12 -178.90 120. D(C 12,C 11,C 10,H 21) 179.18 -0.000175 0.31 179.49 121. D(C 12,C 11,C 10,C 9) 0.12 -0.000184 0.28 0.40 122. D(H 19,C 12,C 11,H 18) 0.64 -0.000021 0.06 0.70 123. D(H 19,C 12,C 11,C 10) -178.51 0.000082 -0.10 -178.61 124. D(C 13,C 12,C 11,H 18) -179.89 -0.000054 0.07 -179.81 125. D(C 13,C 12,C 11,C 10) 0.96 0.000049 -0.08 0.88 126. D(N 22,C 13,C 12,H 19) -2.25 0.000347 -0.57 -2.82 127. D(C 3,C 13,C 12,H 19) 178.29 0.000212 -0.38 177.91 128. D(C 3,C 13,C 12,C 11) -1.17 0.000248 -0.40 -1.57 129. D(N 22,C 13,C 3,C 9) -179.16 -0.000538 0.85 -178.31 130. D(N 22,C 13,C 3,C 0) 1.66 -0.000587 0.77 2.43 131. D(N 22,C 13,C 12,C 11) 178.29 0.000383 -0.58 177.70 132. D(C 12,C 13,C 3,C 9) 0.31 -0.000406 0.67 0.98 133. D(C 12,C 13,C 3,C 0) -178.87 -0.000454 0.59 -178.27 134. D(C 4,N 22,C 13,C 12) 163.54 -0.001117 1.76 165.29 135. D(C 4,N 22,C 13,C 3) -17.01 -0.000980 1.58 -15.43 136. D(C 23,N 22,C 4,C 5) 10.59 0.000555 -0.91 9.68 137. D(C 23,N 22,C 4,C 2) -167.23 0.000502 -0.88 -168.11 138. D(C 13,N 22,C 4,C 5) -164.93 0.001035 -1.64 -166.57 139. D(C 23,N 22,C 13,C 3) 167.56 -0.000504 0.85 168.41 140. D(C 13,N 22,C 4,C 2) 17.24 0.000982 -1.60 15.64 141. D(C 23,N 22,C 13,C 12) -11.90 -0.000641 1.02 -10.87 142. D(H 26,C 23,N 22,C 13) 100.47 0.000346 -0.65 99.82 143. D(H 26,C 23,N 22,C 4) -75.10 0.000809 -1.39 -76.49 144. D(H 25,C 23,N 22,C 13) -139.08 0.000365 -0.65 -139.73 145. D(H 25,C 23,N 22,C 4) 45.35 0.000829 -1.39 43.96 146. D(H 24,C 23,N 22,C 13) -20.67 0.000446 -0.75 -21.42 147. D(H 24,C 23,N 22,C 4) 163.76 0.000910 -1.49 162.27 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.021724 0.241062 -0.187180 H -0.080658 -0.808147 -0.438212 C 1.298716 0.808910 -0.079406 C -1.123363 1.045261 -0.086975 C 1.422970 2.225082 -0.080489 C 2.684329 2.801720 0.038537 C 3.817362 2.007837 0.145660 C 3.709887 0.622221 0.141332 C 2.468270 0.035592 0.037181 C -2.415768 0.503300 0.034222 C -3.526957 1.308369 0.141247 C -3.374733 2.689912 0.150653 C -2.114415 3.259006 0.044765 C -0.980744 2.460865 -0.091114 H 2.798757 3.876878 0.047368 H 4.787491 2.481772 0.237085 H 4.597021 0.005755 0.228854 H 2.368396 -1.044770 0.039525 H -4.239150 3.335106 0.252305 H -2.030329 4.335906 0.078521 H -2.517123 -0.577034 0.040000 H -4.512316 0.866065 0.232378 N 0.286848 2.996068 -0.245727 C 0.453975 4.404447 -0.505444 H -0.460719 4.817573 -0.915162 H 1.243577 4.545867 -1.242656 H 0.718833 4.964983 0.395614 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.041052 0.455541 -0.353720 1 H 1.0000 0 1.008 -0.152421 -1.527177 -0.828100 2 C 6.0000 0 12.011 2.454218 1.528618 -0.150056 3 C 6.0000 0 12.011 -2.122849 1.975257 -0.164360 4 C 6.0000 0 12.011 2.689023 4.204796 -0.152103 5 C 6.0000 0 12.011 5.072647 5.294484 0.072825 6 C 6.0000 0 12.011 7.213769 3.794262 0.275257 7 C 6.0000 0 12.011 7.010670 1.175828 0.267079 8 C 6.0000 0 12.011 4.664354 0.067258 0.070262 9 C 6.0000 0 12.011 -4.565140 0.951100 0.064671 10 C 6.0000 0 12.011 -6.664983 2.472460 0.266918 11 C 6.0000 0 12.011 -6.377321 5.083197 0.284692 12 C 6.0000 0 12.011 -3.995665 6.158629 0.084593 13 C 6.0000 0 12.011 -1.853337 4.650362 -0.172180 14 H 1.0000 0 1.008 5.288884 7.326239 0.089512 15 H 1.0000 0 1.008 9.047046 4.689869 0.448026 16 H 1.0000 0 1.008 8.687110 0.010875 0.432471 17 H 1.0000 0 1.008 4.475620 -1.974329 0.074692 18 H 1.0000 0 1.008 -8.010833 6.302437 0.476786 19 H 1.0000 0 1.008 -3.836766 8.193676 0.148382 20 H 1.0000 0 1.008 -4.756674 -1.090436 0.075589 21 H 1.0000 0 1.008 -8.527041 1.636626 0.439130 22 N 7.0000 0 14.007 0.542064 5.661749 -0.464356 23 C 6.0000 0 12.011 0.857888 8.323199 -0.955151 24 H 1.0000 0 1.008 -0.870633 9.103894 -1.729405 25 H 1.0000 0 1.008 2.350020 8.590444 -2.348279 26 H 1.0000 0 1.008 1.358398 9.382459 0.747601 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.083668800458 0.00000000 0.00000000 C 1 2 0 1.401705096071 119.74311907 0.00000000 C 1 2 3 1.402854644377 119.63409499 174.49640998 C 3 1 2 1.421613215319 118.89002585 164.59484591 C 5 3 1 1.392015588518 119.45866034 179.40171223 C 6 5 3 1.387619949269 120.63001133 0.58047327 C 7 6 5 1.389784351680 120.46539715 359.73306721 C 8 7 6 1.377169025768 119.64644181 359.64626112 C 4 1 2 1.406669561997 122.36014523 16.34932727 C 10 4 1 1.376347261699 121.54061647 179.51729644 C 11 10 4 1.389935692551 119.57128913 359.02055921 C 12 11 10 1.386896348569 120.45525968 0.40167663 C 13 12 11 1.393090778251 120.78800238 0.88106077 H 6 5 3 1.081266265596 120.56391597 180.46971090 H 7 6 5 1.083568934300 119.16486793 179.99308204 H 8 7 6 1.083834789945 120.23364595 180.22351232 H 9 8 7 1.084970333138 120.46330247 180.43301874 H 12 11 10 1.083432077508 120.34253334 181.10448689 H 13 12 11 1.080705160397 118.50346993 181.39707316 H 10 4 1 1.085093767630 118.02569578 359.43252563 H 11 10 4 1.083913980999 120.11832488 179.92650927 N 5 3 1 1.382929855721 118.92437970 357.24049416 C 23 5 3 1.441844535854 118.09009425 191.89276851 H 24 23 5 1.084069170162 110.03047405 162.27833692 H 24 23 5 1.089473456803 109.43200788 43.96196287 H 24 23 5 1.093734987157 112.35069813 283.51729245 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.047837252741 0.00000000 0.00000000 C 1 2 0 2.648838752096 119.74311907 0.00000000 C 1 2 3 2.651011083572 119.63409499 174.49640998 C 3 1 2 2.686459645316 118.89002585 164.59484591 C 5 3 1 2.630528236448 119.45866034 179.40171223 C 6 5 3 2.622221682083 120.63001133 0.58047327 C 7 6 5 2.626311809885 120.46539715 359.73306721 C 8 7 6 2.602472298821 119.64644181 359.64626112 C 4 1 2 2.658220233097 122.36014523 16.34932727 C 10 4 1 2.600919389784 121.54061647 179.51729644 C 11 10 4 2.626597802684 119.57128913 359.02055921 C 12 11 10 2.620854274931 120.45525968 0.40167663 C 13 12 11 2.632560050585 120.78800238 0.88106077 H 6 5 3 2.043297119824 120.56391597 180.46971090 H 7 6 5 2.047648533053 119.16486793 179.99308204 H 8 7 6 2.048150927411 120.23364595 180.22351232 H 9 8 7 2.050296793059 120.46330247 180.43301874 H 12 11 10 2.047389911196 120.34253334 181.10448689 H 13 12 11 2.042236784665 118.50346993 181.39707316 H 10 4 1 2.050530050445 118.02569578 359.43252563 H 11 10 4 2.048300576816 120.11832488 179.92650927 N 5 3 1 2.613358689735 118.92437970 357.24049416 C 23 5 3 2.724691300454 118.09009425 191.89276851 H 24 23 5 2.048593841833 110.03047405 162.27833692 H 24 23 5 2.058806463534 109.43200788 43.96196287 H 24 23 5 2.066859588814 112.35069813 283.51729245 ************************************************************ * 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 ... 5.750e-06 Time for diagonalization ... 0.052 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.038 sec Total time needed ... 0.092 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30987 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30987 Total number of batches ... 498 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 136.05 (63.87%) Average number of basis functions per batch ... 359.95 (67.03%) Average number of large shells per batch ... 102.44 (75.30%) Average number of large basis fcns per batch ... 265.69 (73.81%) Maximum spatial batch extension ... 11.48, 15.43, 18.79 au Average spatial batch extension ... 0.31, 0.31, 0.48 au Time for grid setup = 0.143 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11440 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11440 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 142.40 (66.85%) Average number of basis functions per batch ... 378.32 (70.45%) Average number of large shells per batch ... 109.12 (76.63%) Average number of large basis fcns per batch ... 285.76 (75.53%) Maximum spatial batch extension ... 9.23, 13.74, 20.47 au Average spatial batch extension ... 0.37, 0.43, 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14404 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14404 Total number of batches ... 238 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 141.42 (66.39%) Average number of basis functions per batch ... 374.77 (69.79%) Average number of large shells per batch ... 107.87 (76.28%) Average number of large basis fcns per batch ... 282.45 (75.37%) Maximum spatial batch extension ... 9.23, 14.91, 22.63 au Average spatial batch extension ... 0.36, 0.41, 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 ... 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27133 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27133 Total number of batches ... 437 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 136.34 (64.01%) Average number of basis functions per batch ... 359.80 (67.00%) Average number of large shells per batch ... 103.93 (76.23%) Average number of large basis fcns per batch ... 270.86 (75.28%) Maximum spatial batch extension ... 10.95, 14.81, 17.72 au Average spatial batch extension ... 0.33, 0.33, 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 = 0.495 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 775 GEPOL Volume ... 1602.1011 GEPOL Surface-area ... 815.6354 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 -594.3617950577 0.000000000000 0.00497035 0.00004398 0.0050247 0.007519783 1 -594.3624707362 -0.000675678544 0.00726369 0.00005783 0.0045267 0.006785676 2 -594.3635755306 -0.001104794353 0.00927132 0.00008695 0.0036138 0.005440786 3 -594.3648519849 -0.001276454309 0.01209422 0.00013083 0.0021687 0.003269687 *** 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 -594.36557844 -0.0007264584 0.000056 0.000056 0.000949 0.000006 *** Restarting incremental Fock matrix formation *** 5 -594.36557855 -0.0000001052 0.000048 0.000388 0.001388 0.000009 6 -594.36557836 0.0000001866 0.000085 0.000231 0.000132 0.000001 7 -594.36557867 -0.0000003056 0.000012 0.000057 0.000226 0.000002 8 -594.36557867 0.0000000007 0.000017 0.000034 0.000037 0.000000 9 -594.36557868 -0.0000000169 0.000003 0.000015 0.000109 0.000001 10 -594.36557866 0.0000000221 0.000003 0.000007 0.000011 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118326 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118326 Total number of batches ... 1862 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.75 (59.51%) Average number of basis functions per batch ... 330.78 (61.60%) Average number of large shells per batch ... 93.72 (73.94%) Average number of large basis fcns per batch ... 239.82 (72.50%) Maximum spatial batch extension ... 11.85, 12.00, 16.40 au Average spatial batch extension ... 0.22, 0.22, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001262524 Integrated number of electrons ... 102.999950520 Previous integrated no of electrons ... 103.015801998 Old exchange energy = -9.704390148 Eh New exchange energy = -9.704373228 Eh Exchange energy change after final integration = 0.000016920 Eh Total energy after final integration = -594.364299191 Eh Final COS-X integration done in = 12.260 sec Total Energy : -594.36429919 Eh -16173.47482 eV Last Energy change ... 2.6832e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.761129 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011129 Total SCF time: 0 days 0 hours 1 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.364299191012 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000127506 -0.001040363 0.005765829 2 H : 0.000141094 0.001905439 -0.007049273 3 C : -0.001113188 -0.000266348 -0.000717958 4 C : 0.001006896 -0.000417256 -0.000571001 5 C : 0.000683984 0.000573109 0.000419199 6 C : -0.001071751 0.000195024 0.000329466 7 C : 0.000657351 -0.000082626 0.000057733 8 C : -0.000410590 0.000008246 -0.000304122 9 C : 0.000158822 -0.000345813 0.002386384 10 C : -0.000323099 -0.000258658 0.002444481 11 C : 0.000330030 -0.000001331 -0.000272543 12 C : -0.000593770 0.000263633 0.000057710 13 C : 0.000821969 0.000047778 0.000504523 14 C : -0.000786907 0.000314997 -0.001448142 15 H : 0.000212751 0.000088866 -0.000302114 16 H : 0.000024072 0.000008653 -0.000016223 17 H : 0.000050803 -0.000091696 0.000121922 18 H : -0.000025858 -0.000070015 0.000092699 19 H : -0.000043595 0.000024404 -0.000010818 20 H : -0.000079868 -0.000051608 -0.000164279 21 H : -0.000013658 -0.000034155 0.000088351 22 H : -0.000080707 -0.000044844 0.000166977 23 N : 0.000121338 -0.000472354 -0.000826575 24 C : -0.000085761 -0.000546963 -0.000527421 25 H : 0.000048659 0.000241515 0.000730968 26 H : -0.000235257 0.000130836 -0.000181571 27 H : 0.000525464 0.000075074 -0.000299439 Difference to translation invariance: : -0.0002082812 0.0001535448 0.0004747631 Norm of the cartesian gradient ... 0.0106389248 RMS gradient ... 0.0011821028 MAX gradient ... 0.0070492729 ------- TIMINGS ------- Total SCF gradient time ... 22.799 sec One electron gradient .... 0.258 sec ( 1.1%) Prescreening matrices .... 0.267 sec ( 1.2%) RI-J Coulomb gradient .... 2.034 sec ( 8.9%) COSX gradient .... 12.373 sec ( 54.3%) XC gradient .... 5.168 sec ( 22.7%) CPCM gradient .... 1.938 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.917 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.364299191 Eh Current gradient norm .... 0.010638925 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 .... 0.901200932 Lowest eigenvalues of augmented Hessian: -0.003552420 0.014950696 0.016256440 0.016514444 0.020922978 Length of the computed step .... 0.480915530 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003552 iter: 1 x= -0.008223 g= 30.248335 f(x)= 0.141280 iter: 2 x= -0.011590 g= 13.588801 f(x)= 0.045748 iter: 3 x= -0.012697 g= 8.513784 f(x)= 0.009427 iter: 4 x= -0.012782 g= 7.408270 f(x)= 0.000631 iter: 5 x= -0.012783 g= 7.331361 f(x)= 0.000003 iter: 6 x= -0.012783 g= 7.330959 f(x)= 0.000000 iter: 7 x= -0.012783 g= 7.330959 f(x)= 0.000000 The output lambda is .... -0.012783 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0247435830 Transforming coordinates: Iter 0: RMS(Cart)= 0.0521604405 RMS(Int)= 1.0354689057 Iter 1: RMS(Cart)= 0.0018744862 RMS(Int)= 0.0012374575 Iter 2: RMS(Cart)= 0.0001865504 RMS(Int)= 0.0001591757 Iter 3: RMS(Cart)= 0.0000204297 RMS(Int)= 0.0000171298 Iter 4: RMS(Cart)= 0.0000024868 RMS(Int)= 0.0000022647 Iter 5: RMS(Cart)= 0.0000002864 RMS(Int)= 0.0000002487 Iter 6: RMS(Cart)= 0.0000000352 RMS(Int)= 0.0000000320 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0026162055 0.0000050000 NO RMS gradient 0.0006316742 0.0001000000 NO MAX gradient 0.0032577074 0.0003000000 NO RMS step 0.0247435830 0.0020000000 NO MAX step 0.1315009574 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.57 Max(Dihed) 7.53 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0837 -0.000219 0.0006 1.0843 2. B(C 2,C 0) 1.4017 -0.000719 -0.0017 1.4000 3. B(C 3,C 0) 1.4029 -0.000736 -0.0016 1.4013 4. B(C 4,C 2) 1.4216 0.000137 0.0008 1.4224 5. B(C 5,C 4) 1.3920 -0.000332 0.0005 1.3926 6. B(C 6,C 5) 1.3876 0.000488 -0.0001 1.3876 7. B(C 7,C 6) 1.3898 0.000217 -0.0001 1.3897 8. B(C 8,C 7) 1.3772 -0.000004 -0.0002 1.3769 9. B(C 8,C 2) 1.4069 0.000406 0.0003 1.4072 10. B(C 9,C 3) 1.4067 0.000424 0.0002 1.4068 11. B(C 10,C 9) 1.3763 -0.000033 -0.0000 1.3763 12. B(C 11,C 10) 1.3899 0.000254 0.0001 1.3900 13. B(C 12,C 11) 1.3869 0.000472 -0.0001 1.3868 14. B(C 13,C 12) 1.3931 -0.000229 0.0006 1.3937 15. B(C 13,C 3) 1.4228 0.000130 0.0010 1.4237 16. B(H 14,C 5) 1.0813 0.000125 -0.0004 1.0809 17. B(H 15,C 6) 1.0836 0.000042 -0.0000 1.0835 18. B(H 16,C 7) 1.0838 0.000104 -0.0001 1.0837 19. B(H 17,C 8) 1.0850 0.000055 -0.0000 1.0849 20. B(H 18,C 11) 1.0834 0.000024 -0.0000 1.0834 21. B(H 19,C 12) 1.0807 -0.000089 0.0001 1.0808 22. B(H 20,C 9) 1.0851 0.000061 -0.0001 1.0850 23. B(H 21,C 10) 1.0839 0.000107 -0.0001 1.0838 24. B(N 22,C 13) 1.3846 0.000254 -0.0011 1.3835 25. B(N 22,C 4) 1.3829 -0.000178 -0.0000 1.3829 26. B(C 23,N 22) 1.4418 -0.000025 0.0007 1.4426 27. B(H 24,C 23) 1.0841 -0.000202 0.0003 1.0843 28. B(H 25,C 23) 1.0895 -0.000011 -0.0005 1.0890 29. B(H 26,C 23) 1.0937 -0.000124 -0.0001 1.0937 30. A(C 2,C 0,C 3) 120.39 0.000167 0.57 120.96 31. A(H 1,C 0,C 3) 119.63 -0.000197 0.07 119.71 32. A(H 1,C 0,C 2) 119.74 -0.000129 0.04 119.78 33. A(C 0,C 2,C 4) 118.89 0.000000 -0.01 118.88 34. A(C 4,C 2,C 8) 118.36 -0.000104 0.06 118.42 35. A(C 0,C 2,C 8) 122.75 0.000103 -0.05 122.70 36. A(C 0,C 3,C 9) 122.36 0.000013 -0.01 122.35 37. A(C 0,C 3,C 13) 119.23 0.000023 -0.03 119.20 38. A(C 9,C 3,C 13) 118.40 -0.000035 0.04 118.45 39. A(C 2,C 4,C 5) 119.46 0.000289 -0.12 119.34 40. A(C 5,C 4,N 22) 121.58 -0.000088 -0.03 121.55 41. A(C 2,C 4,N 22) 118.92 -0.000206 0.12 119.04 42. A(C 4,C 5,C 6) 120.63 -0.000087 0.05 120.68 43. A(C 4,C 5,H 14) 120.56 0.000206 -0.04 120.53 44. A(C 6,C 5,H 14) 118.81 -0.000119 -0.01 118.80 45. A(C 5,C 6,C 7) 120.47 -0.000155 0.04 120.50 46. A(C 7,C 6,H 15) 120.37 0.000110 -0.04 120.33 47. A(C 5,C 6,H 15) 119.16 0.000045 0.00 119.17 48. A(C 6,C 7,H 16) 120.23 -0.000110 0.03 120.26 49. A(C 6,C 7,C 8) 119.65 0.000214 -0.03 119.62 50. A(C 8,C 7,H 16) 120.12 -0.000104 0.00 120.12 51. A(C 7,C 8,H 17) 120.46 0.000053 0.00 120.47 52. A(C 2,C 8,H 17) 118.10 0.000102 -0.00 118.10 53. A(C 2,C 8,C 7) 121.44 -0.000156 -0.00 121.44 54. A(C 3,C 9,C 10) 121.54 -0.000130 -0.01 121.53 55. A(C 10,C 9,H 20) 120.43 0.000079 -0.01 120.43 56. A(C 3,C 9,H 20) 118.03 0.000052 0.02 118.04 57. A(C 9,C 10,C 11) 119.57 0.000186 -0.01 119.56 58. A(C 11,C 10,H 21) 120.30 -0.000045 -0.00 120.30 59. A(C 9,C 10,H 21) 120.12 -0.000141 0.01 120.13 60. A(C 10,C 11,C 12) 120.46 -0.000179 0.04 120.50 61. A(C 12,C 11,H 18) 119.20 0.000129 -0.02 119.18 62. A(C 10,C 11,H 18) 120.34 0.000049 -0.02 120.32 63. A(C 13,C 12,H 19) 120.71 0.000064 -0.03 120.67 64. A(C 11,C 12,H 19) 118.50 -0.000071 0.03 118.53 65. A(C 11,C 12,C 13) 120.79 0.000008 0.01 120.79 66. A(C 12,C 13,N 22) 122.31 0.000155 -0.10 122.21 67. A(C 3,C 13,N 22) 118.47 -0.000309 0.15 118.62 68. A(C 3,C 13,C 12) 119.22 0.000154 -0.08 119.15 69. A(C 13,N 22,C 23) 120.25 0.000388 -0.22 120.03 70. A(C 4,N 22,C 23) 118.09 -0.000353 -0.02 118.07 71. A(C 4,N 22,C 13) 121.55 -0.000054 0.29 121.84 72. A(H 25,C 23,H 26) 108.39 -0.000282 0.12 108.51 73. A(H 24,C 23,H 26) 108.69 -0.000271 0.11 108.80 74. A(N 22,C 23,H 26) 112.35 0.000260 -0.08 112.27 75. A(H 24,C 23,H 25) 107.84 -0.000040 -0.08 107.76 76. A(N 22,C 23,H 25) 109.43 0.000120 -0.03 109.40 77. A(N 22,C 23,H 24) 110.03 0.000193 -0.04 109.99 78. D(C 4,C 2,C 0,C 3) -9.86 -0.001330 2.93 -6.93 79. D(C 4,C 2,C 0,H 1) 164.59 -0.003250 7.41 172.01 80. D(C 8,C 2,C 0,H 1) -15.74 -0.003213 7.42 -8.32 81. D(C 8,C 2,C 0,C 3) 169.81 -0.001293 2.94 172.75 82. D(C 13,C 3,C 0,H 1) -164.42 0.003258 -7.47 -171.89 83. D(C 9,C 3,C 0,C 2) -169.19 0.001327 -3.06 -172.25 84. D(C 9,C 3,C 0,H 1) 16.35 0.003241 -7.53 8.81 85. D(C 13,C 3,C 0,C 2) 10.04 0.001343 -2.99 7.05 86. D(N 22,C 4,C 2,C 8) 177.56 0.000218 -0.49 177.07 87. D(N 22,C 4,C 2,C 0) -2.76 0.000254 -0.49 -3.25 88. D(C 5,C 4,C 2,C 0) 179.40 0.000403 -0.93 178.47 89. D(C 5,C 4,C 2,C 8) -0.28 0.000367 -0.94 -1.22 90. D(C 6,C 5,C 4,N 22) -177.20 -0.000085 0.15 -177.05 91. D(C 6,C 5,C 4,C 2) 0.58 -0.000240 0.61 1.19 92. D(H 14,C 5,C 4,C 2) -179.53 -0.000313 0.82 -178.71 93. D(H 14,C 5,C 4,N 22) 2.69 -0.000158 0.36 3.05 94. D(H 15,C 6,C 5,H 14) 0.10 0.000093 -0.26 -0.16 95. D(H 15,C 6,C 5,C 4) 179.99 0.000022 -0.04 179.95 96. D(C 7,C 6,C 5,H 14) 179.84 0.000059 -0.19 179.66 97. D(C 7,C 6,C 5,C 4) -0.27 -0.000012 0.03 -0.24 98. D(H 16,C 7,C 6,H 15) -0.04 0.000074 -0.22 -0.26 99. D(H 16,C 7,C 6,C 5) -179.78 0.000109 -0.29 -180.07 100. D(C 8,C 7,C 6,H 15) 179.38 0.000097 -0.25 179.14 101. D(C 8,C 7,C 6,C 5) -0.35 0.000132 -0.32 -0.67 102. D(C 2,C 8,C 7,H 16) -179.92 0.000027 -0.06 -179.98 103. D(C 2,C 8,C 7,C 6) 0.66 0.000005 -0.04 0.62 104. D(H 17,C 8,C 2,C 4) 179.88 -0.000161 0.44 180.32 105. D(H 17,C 8,C 2,C 0) 0.21 -0.000198 0.43 0.64 106. D(H 17,C 8,C 7,C 6) -179.57 -0.000089 0.19 -179.38 107. D(C 7,C 8,C 2,C 4) -0.34 -0.000253 0.66 0.32 108. D(C 7,C 8,C 2,C 0) 179.99 -0.000290 0.66 180.65 109. D(H 17,C 8,C 7,H 16) -0.14 -0.000067 0.16 0.02 110. D(H 20,C 9,C 3,C 13) -179.80 0.000145 -0.38 -180.18 111. D(H 20,C 9,C 3,C 0) -0.57 0.000161 -0.32 -0.89 112. D(C 10,C 9,C 3,C 13) 0.28 0.000227 -0.59 -0.31 113. D(C 10,C 9,C 3,C 0) 179.52 0.000243 -0.53 178.99 114. D(H 21,C 10,C 9,H 20) 0.01 0.000070 -0.17 -0.16 115. D(H 21,C 10,C 9,C 3) 179.93 -0.000014 0.04 179.97 116. D(C 11,C 10,C 9,H 20) 179.11 0.000060 -0.11 179.00 117. D(C 11,C 10,C 9,C 3) -0.98 -0.000024 0.10 -0.88 118. D(H 18,C 11,C 10,H 21) 0.20 -0.000073 0.20 0.40 119. D(H 18,C 11,C 10,C 9) -178.90 -0.000062 0.14 -178.75 120. D(C 12,C 11,C 10,H 21) 179.49 -0.000130 0.34 179.83 121. D(C 12,C 11,C 10,C 9) 0.40 -0.000119 0.28 0.68 122. D(H 19,C 12,C 11,H 18) 0.70 -0.000036 0.09 0.79 123. D(H 19,C 12,C 11,C 10) -178.60 0.000021 -0.04 -178.64 124. D(C 13,C 12,C 11,H 18) -179.81 -0.000002 -0.01 -179.83 125. D(C 13,C 12,C 11,C 10) 0.88 0.000055 -0.15 0.73 126. D(N 22,C 13,C 12,H 19) -2.82 0.000181 -0.41 -3.23 127. D(C 3,C 13,C 12,H 19) 177.91 0.000184 -0.46 177.45 128. D(C 3,C 13,C 12,C 11) -1.56 0.000149 -0.35 -1.92 129. D(N 22,C 13,C 3,C 9) -178.32 -0.000285 0.66 -177.67 130. D(N 22,C 13,C 3,C 0) 2.42 -0.000301 0.60 3.01 131. D(N 22,C 13,C 12,C 11) 177.71 0.000146 -0.31 177.41 132. D(C 12,C 13,C 3,C 9) 0.98 -0.000285 0.71 1.69 133. D(C 12,C 13,C 3,C 0) -178.28 -0.000301 0.65 -177.63 134. D(C 4,N 22,C 13,C 12) 165.29 -0.000747 1.83 167.12 135. D(C 4,N 22,C 13,C 3) -15.43 -0.000747 1.88 -13.55 136. D(C 23,N 22,C 4,C 5) 9.68 0.000316 -0.71 8.97 137. D(C 23,N 22,C 4,C 2) -168.11 0.000459 -1.17 -169.28 138. D(C 13,N 22,C 4,C 5) -166.57 0.000629 -1.48 -168.05 139. D(C 23,N 22,C 13,C 3) 168.40 -0.000400 1.08 169.48 140. D(C 13,N 22,C 4,C 2) 15.64 0.000772 -1.94 13.71 141. D(C 23,N 22,C 13,C 12) -10.88 -0.000400 1.03 -9.85 142. D(H 26,C 23,N 22,C 13) 99.82 0.000354 -0.91 98.91 143. D(H 26,C 23,N 22,C 4) -76.48 0.000679 -1.70 -78.18 144. D(H 25,C 23,N 22,C 13) -139.74 0.000249 -0.83 -140.57 145. D(H 25,C 23,N 22,C 4) 43.96 0.000574 -1.62 42.34 146. D(H 24,C 23,N 22,C 13) -21.42 0.000388 -0.97 -22.39 147. D(H 24,C 23,N 22,C 4) 162.28 0.000713 -1.76 160.52 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.022320 0.241629 -0.135406 H -0.082495 -0.830527 -0.258641 C 1.300566 0.808668 -0.065508 C -1.123881 1.045303 -0.070113 C 1.424734 2.225549 -0.076931 C 2.688776 2.800843 0.024505 C 3.822975 2.006218 0.111314 C 3.715843 0.620616 0.103418 C 2.472413 0.034534 0.022666 C -2.418975 0.503863 0.023443 C -3.531588 1.309723 0.107230 C -3.378559 2.691268 0.118327 C -2.116824 3.260365 0.031570 C -0.980488 2.461700 -0.083576 H 2.803496 3.875510 0.038702 H 4.794647 2.479443 0.188538 H 4.604397 0.003811 0.170308 H 2.372157 -1.045755 0.025656 H -4.244404 3.336819 0.204221 H -2.032768 4.337321 0.065431 H -2.521043 -0.576319 0.030079 H -4.518944 0.868352 0.177955 N 0.287076 2.997514 -0.224840 C 0.451402 4.409569 -0.470056 H -0.457002 4.819755 -0.897054 H 1.254478 4.560663 -1.189880 H 0.693570 4.963174 0.441524 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.042179 0.456613 -0.255881 1 H 1.0000 0 1.008 -0.155893 -1.569469 -0.488760 2 C 6.0000 0 12.011 2.457713 1.528160 -0.123792 3 C 6.0000 0 12.011 -2.123828 1.975336 -0.132495 4 C 6.0000 0 12.011 2.692356 4.205679 -0.145379 5 C 6.0000 0 12.011 5.081050 5.292826 0.046307 6 C 6.0000 0 12.011 7.224376 3.791204 0.210352 7 C 6.0000 0 12.011 7.021926 1.172795 0.195432 8 C 6.0000 0 12.011 4.672184 0.065261 0.042832 9 C 6.0000 0 12.011 -4.571200 0.952163 0.044300 10 C 6.0000 0 12.011 -6.673734 2.475019 0.202636 11 C 6.0000 0 12.011 -6.384552 5.085759 0.223606 12 C 6.0000 0 12.011 -4.000217 6.161196 0.059659 13 C 6.0000 0 12.011 -1.852853 4.651938 -0.157936 14 H 1.0000 0 1.008 5.297840 7.323652 0.073137 15 H 1.0000 0 1.008 9.060570 4.685469 0.356285 16 H 1.0000 0 1.008 8.701050 0.007202 0.321835 17 H 1.0000 0 1.008 4.482728 -1.976191 0.048483 18 H 1.0000 0 1.008 -8.020762 6.305674 0.385921 19 H 1.0000 0 1.008 -3.841375 8.196349 0.123646 20 H 1.0000 0 1.008 -4.764082 -1.089086 0.056842 21 H 1.0000 0 1.008 -8.539566 1.640948 0.336286 22 N 7.0000 0 14.007 0.542494 5.664481 -0.424885 23 C 6.0000 0 12.011 0.853026 8.332878 -0.888277 24 H 1.0000 0 1.008 -0.863609 9.108016 -1.695187 25 H 1.0000 0 1.008 2.370620 8.618405 -2.248547 26 H 1.0000 0 1.008 1.310658 9.379040 0.834359 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084293313858 0.00000000 0.00000000 C 1 2 0 1.400117624473 119.62931738 0.00000000 C 1 2 3 1.401403624870 119.55705561 178.95625342 C 3 1 2 1.422357907905 118.86396917 172.01253820 C 5 3 1 1.392499228150 119.35412964 178.46811887 C 6 5 3 1.387578089257 120.66094825 1.18666255 C 7 6 5 1.389760021540 120.50350355 359.76184799 C 8 7 6 1.377000689038 119.62301693 359.32641642 C 4 1 2 1.406831945489 122.36566853 8.81304107 C 10 4 1 1.376350187267 121.52575431 178.98848045 C 11 10 4 1.390037986776 119.56557743 359.12026355 C 12 11 10 1.386857862142 120.49747246 0.68025818 C 13 12 11 1.393694585185 120.78352021 0.73537472 H 6 5 3 1.080865740509 120.53545955 181.29156567 H 7 6 5 1.083536693279 119.16703660 179.94872993 H 8 7 6 1.083720876853 120.25818719 179.93180319 H 9 8 7 1.084935689516 120.46961857 180.62535547 H 12 11 10 1.083421042267 120.32179939 181.24780853 H 13 12 11 1.080762423463 118.53545041 181.35531357 H 10 4 1 1.085014591318 118.04447746 359.11077888 H 11 10 4 1.083827314260 120.12979670 179.96805996 N 5 3 1 1.382777141389 119.02286708 356.75276815 C 23 5 3 1.442578623748 118.09418738 190.72980401 H 24 23 5 1.084332753689 109.98583937 160.52177958 H 24 23 5 1.088993598467 109.40080210 42.34540712 H 24 23 5 1.093664375146 112.27307882 281.82066581 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049017412034 0.00000000 0.00000000 C 1 2 0 2.645838865530 119.62931738 0.00000000 C 1 2 3 2.648269054090 119.55705561 178.95625342 C 3 1 2 2.687866910357 118.86396917 172.01253820 C 5 3 1 2.631442182900 119.35412964 178.46811887 C 6 5 3 2.622142578125 120.66094825 1.18666255 C 7 6 5 2.626265832584 120.50350355 359.76184799 C 8 7 6 2.602154188502 119.62301693 359.32641642 C 4 1 2 2.658527093426 122.36566853 8.81304107 C 10 4 1 2.600924918307 121.52575431 178.98848045 C 11 10 4 2.626791110753 119.56557743 359.12026355 C 12 11 10 2.620781546125 120.49747246 0.68025818 C 13 12 11 2.633701080329 120.78352021 0.73537472 H 6 5 3 2.042540237099 120.53545955 181.29156567 H 7 6 5 2.047587606353 119.16703660 179.94872993 H 8 7 6 2.047935662865 120.25818719 179.93180319 H 9 8 7 2.050231326102 120.46961857 180.62535547 H 12 11 10 2.047369057612 120.32179939 181.24780853 H 13 12 11 2.042344996177 118.53545041 181.35531357 H 10 4 1 2.050380428899 118.04447746 359.11077888 H 11 10 4 2.048136800415 120.12979670 179.96805996 N 5 3 1 2.613070101472 119.02286708 356.75276815 C 23 5 3 2.726078525533 118.09418738 190.72980401 H 24 23 5 2.049091942512 109.98583937 160.52177958 H 24 23 5 2.057899662696 109.40080210 42.34540712 H 24 23 5 2.066726151451 112.27307882 281.82066581 ************************************************************ * 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 ... 5.766e-06 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.038 sec Total time needed ... 0.091 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30985 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30985 Total number of batches ... 498 Average number of points per batch ... 62 Average number of grid points per atom ... 1148 Average number of shells per batch ... 136.56 (64.11%) Average number of basis functions per batch ... 360.31 (67.10%) Average number of large shells per batch ... 102.73 (75.23%) Average number of large basis fcns per batch ... 266.23 (73.89%) Maximum spatial batch extension ... 7.72, 17.82, 18.99 au Average spatial batch extension ... 0.31, 0.33, 0.51 au Time for grid setup = 0.143 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11437 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11437 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 424 Average number of shells per batch ... 142.32 (66.82%) Average number of basis functions per batch ... 378.56 (70.50%) Average number of large shells per batch ... 109.00 (76.59%) Average number of large basis fcns per batch ... 285.88 (75.52%) Maximum spatial batch extension ... 7.26, 12.96, 24.33 au Average spatial batch extension ... 0.35, 0.42, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14401 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14401 Total number of batches ... 238 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 141.48 (66.42%) Average number of basis functions per batch ... 375.81 (69.98%) Average number of large shells per batch ... 108.42 (76.63%) Average number of large basis fcns per batch ... 283.71 (75.49%) Maximum spatial batch extension ... 7.26, 15.50, 20.76 au Average spatial batch extension ... 0.36, 0.47, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27124 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27124 Total number of batches ... 437 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.30 (64.46%) Average number of basis functions per batch ... 362.59 (67.52%) Average number of large shells per batch ... 104.45 (76.07%) Average number of large basis fcns per batch ... 272.27 (75.09%) Maximum spatial batch extension ... 7.87, 17.45, 22.21 au Average spatial batch extension ... 0.32, 0.36, 0.54 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 = 0.500 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 772 GEPOL Volume ... 1602.1565 GEPOL Surface-area ... 815.1012 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 -594.3639255376 0.000000000000 0.00624211 0.00005046 0.0050543 0.007379476 1 -594.3645604493 -0.000634911655 0.00624673 0.00005210 0.0045633 0.006657774 2 -594.3655937308 -0.001033281516 0.00822653 0.00008668 0.0036374 0.005342267 3 -594.3667904240 -0.001196693208 0.01144013 0.00014083 0.0021694 0.003211263 *** 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 -594.36747263 -0.0006822096 0.000058 0.000058 0.000560 0.000004 *** Restarting incremental Fock matrix formation *** 5 -594.36747271 -0.0000000799 0.000042 0.000332 0.001352 0.000009 6 -594.36747257 0.0000001468 0.000084 0.000216 0.000105 0.000001 7 -594.36747279 -0.0000002187 0.000010 0.000044 0.000222 0.000002 8 -594.36747279 -0.0000000095 0.000015 0.000029 0.000049 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118316 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118316 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.65 (59.46%) Average number of basis functions per batch ... 330.13 (61.48%) Average number of large shells per batch ... 93.40 (73.75%) Average number of large basis fcns per batch ... 238.95 (72.38%) Maximum spatial batch extension ... 8.37, 12.90, 20.21 au Average spatial batch extension ... 0.22, 0.22, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.001567281 Integrated number of electrons ... 102.999908902 Previous integrated no of electrons ... 103.019039268 Old exchange energy = -9.704397290 Eh New exchange energy = -9.704384144 Eh Exchange energy change after final integration = 0.000013145 Eh Total energy after final integration = -594.365892379 Eh Final COS-X integration done in = 12.307 sec Total Energy : -594.36589238 Eh -16173.51818 eV Last Energy change ... -9.9311e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.761025 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011025 Total SCF time: 0 days 0 hours 1 min 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.365892378916 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : 0.000025214 0.001006800 0.003057202 2 H : 0.000057718 0.000456867 -0.003517596 3 C : -0.000739589 -0.000813494 -0.000509673 4 C : 0.000610691 -0.000881854 -0.000483869 5 C : -0.000237258 0.000804851 0.000756231 6 C : -0.000438978 0.000468766 0.000285000 7 C : 0.000395001 -0.000070180 0.000077268 8 C : -0.000201497 0.000027522 -0.000253981 9 C : 0.000100844 -0.000559702 0.001225869 10 C : -0.000347153 -0.000470516 0.001246985 11 C : 0.000155166 -0.000020985 -0.000195104 12 C : -0.000352364 0.000302791 0.000062136 13 C : 0.000381451 0.000352005 0.000373089 14 C : 0.000544125 0.000640748 -0.000549617 15 H : 0.000027197 -0.000082512 -0.000219091 16 H : 0.000022017 -0.000054758 -0.000018541 17 H : -0.000017407 -0.000083445 0.000096707 18 H : -0.000013415 -0.000025209 0.000049918 19 H : -0.000026626 0.000023517 0.000001400 20 H : 0.000107239 0.000101252 -0.000169778 21 H : -0.000054443 0.000044731 0.000066457 22 H : -0.000037862 -0.000011903 0.000132020 23 N : -0.000331643 -0.000871830 -0.000672032 24 C : -0.000098172 -0.000105512 -0.000347009 25 H : -0.000155825 0.000166189 0.000551849 26 H : -0.000189979 0.000019963 -0.000134270 27 H : 0.000462187 0.000003723 -0.000183092 Difference to translation invariance: : -0.0003533598 0.0003678270 0.0007284787 Norm of the cartesian gradient ... 0.0059619779 RMS gradient ... 0.0006624420 MAX gradient ... 0.0035175957 ------- TIMINGS ------- Total SCF gradient time ... 22.811 sec One electron gradient .... 0.258 sec ( 1.1%) Prescreening matrices .... 0.269 sec ( 1.2%) RI-J Coulomb gradient .... 2.037 sec ( 8.9%) COSX gradient .... 12.368 sec ( 54.2%) XC gradient .... 5.303 sec ( 23.2%) CPCM gradient .... 1.927 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.907 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.365892379 Eh Current gradient norm .... 0.005961978 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 .... 0.961312492 Lowest eigenvalues of augmented Hessian: -0.001069001 0.012662183 0.016308822 0.016939383 0.020915065 Length of the computed step .... 0.286545892 The final length of the internal step .... 0.286545892 Converting the step to cartesian space: Initial RMS(Int)= 0.0236339069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0484743313 RMS(Int)= 0.8975217842 Iter 1: RMS(Cart)= 0.0016017315 RMS(Int)= 0.0010768867 Iter 2: RMS(Cart)= 0.0001485601 RMS(Int)= 0.0001266178 Iter 3: RMS(Cart)= 0.0000151045 RMS(Int)= 0.0000126241 Iter 4: RMS(Cart)= 0.0000016947 RMS(Int)= 0.0000015445 Iter 5: RMS(Cart)= 0.0000001819 RMS(Int)= 0.0000001573 Iter 6: RMS(Cart)= 0.0000000206 RMS(Int)= 0.0000000187 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015931879 0.0000050000 NO RMS gradient 0.0003528466 0.0001000000 NO MAX gradient 0.0016025085 0.0003000000 NO RMS step 0.0236339069 0.0020000000 NO MAX step 0.1199589979 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.27 Max(Dihed) 6.87 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(H 1,C 0) 1.0843 -0.000043 0.0005 1.0848 2. B(C 2,C 0) 1.4001 -0.000822 -0.0005 1.3996 3. B(C 3,C 0) 1.4014 -0.000773 -0.0005 1.4009 4. B(C 4,C 2) 1.4224 0.000407 0.0000 1.4224 5. B(C 5,C 4) 1.3925 -0.000045 0.0001 1.3926 6. B(C 6,C 5) 1.3876 0.000441 -0.0002 1.3873 7. B(C 7,C 6) 1.3898 0.000268 -0.0002 1.3896 8. B(C 8,C 7) 1.3770 0.000073 -0.0002 1.3768 9. B(C 8,C 2) 1.4072 0.000341 0.0001 1.4073 10. B(C 9,C 3) 1.4068 0.000369 -0.0001 1.4068 11. B(C 10,C 9) 1.3764 0.000083 -0.0000 1.3763 12. B(C 11,C 10) 1.3900 0.000442 -0.0002 1.3898 13. B(C 12,C 11) 1.3869 0.000385 -0.0001 1.3867 14. B(C 13,C 12) 1.3937 -0.000047 0.0003 1.3940 15. B(C 13,C 3) 1.4237 0.000401 0.0002 1.4239 16. B(H 14,C 5) 1.0809 -0.000066 0.0000 1.0809 17. B(H 15,C 6) 1.0835 0.000017 0.0000 1.0836 18. B(H 16,C 7) 1.0837 0.000046 -0.0000 1.0837 19. B(H 17,C 8) 1.0849 0.000010 0.0001 1.0850 20. B(H 18,C 11) 1.0834 -0.000004 0.0001 1.0835 21. B(H 19,C 12) 1.0808 0.000062 -0.0002 1.0806 22. B(H 20,C 9) 1.0850 0.000002 0.0001 1.0851 23. B(H 21,C 10) 1.0838 0.000050 0.0000 1.0839 24. B(N 22,C 13) 1.3834 -0.000763 0.0007 1.3841 25. B(N 22,C 4) 1.3828 -0.000410 0.0005 1.3833 26. B(C 23,N 22) 1.4426 0.000074 0.0007 1.4432 27. B(H 24,C 23) 1.0843 -0.000003 -0.0001 1.0842 28. B(H 25,C 23) 1.0890 -0.000037 -0.0005 1.0885 29. B(H 26,C 23) 1.0937 -0.000087 -0.0002 1.0935 30. A(C 2,C 0,C 3) 120.81 0.000387 0.27 121.07 31. A(H 1,C 0,C 3) 119.56 -0.000145 -0.08 119.48 32. A(H 1,C 0,C 2) 119.63 -0.000257 -0.07 119.56 33. A(C 0,C 2,C 4) 118.86 -0.000251 0.03 118.90 34. A(C 4,C 2,C 8) 118.41 0.000102 0.02 118.44 35. A(C 0,C 2,C 8) 122.72 0.000150 -0.06 122.67 36. A(C 0,C 3,C 9) 122.37 0.000180 -0.04 122.33 37. A(C 0,C 3,C 13) 119.19 -0.000215 0.01 119.20 38. A(C 9,C 3,C 13) 118.44 0.000036 0.03 118.47 39. A(C 2,C 4,C 5) 119.35 0.000099 -0.09 119.27 40. A(C 5,C 4,N 22) 121.60 -0.000011 -0.04 121.56 41. A(C 2,C 4,N 22) 119.02 -0.000092 0.11 119.14 42. A(C 4,C 5,C 6) 120.66 -0.000149 0.06 120.72 43. A(C 4,C 5,H 14) 120.54 0.000081 -0.04 120.50 44. A(C 6,C 5,H 14) 118.80 0.000069 -0.02 118.78 45. A(C 5,C 6,C 7) 120.50 0.000004 0.01 120.51 46. A(C 7,C 6,H 15) 120.33 -0.000026 -0.01 120.32 47. A(C 5,C 6,H 15) 119.17 0.000022 0.01 119.17 48. A(C 6,C 7,H 16) 120.26 -0.000082 0.03 120.29 49. A(C 6,C 7,C 8) 119.62 0.000210 -0.04 119.58 50. A(C 8,C 7,H 16) 120.12 -0.000129 0.01 120.13 51. A(C 7,C 8,H 17) 120.47 0.000091 -0.01 120.46 52. A(C 2,C 8,H 17) 118.10 0.000171 -0.02 118.08 53. A(C 2,C 8,C 7) 121.43 -0.000262 0.03 121.46 54. A(C 3,C 9,C 10) 121.53 -0.000260 0.02 121.55 55. A(C 10,C 9,H 20) 120.43 0.000116 -0.02 120.41 56. A(C 3,C 9,H 20) 118.04 0.000145 -0.00 118.04 57. A(C 9,C 10,C 11) 119.57 0.000233 -0.03 119.53 58. A(C 11,C 10,H 21) 120.30 -0.000052 -0.00 120.30 59. A(C 9,C 10,H 21) 120.13 -0.000182 0.04 120.17 60. A(C 10,C 11,C 12) 120.50 -0.000041 0.02 120.51 61. A(C 12,C 11,H 18) 119.18 0.000070 -0.02 119.16 62. A(C 10,C 11,H 18) 120.32 -0.000029 0.00 120.32 63. A(C 13,C 12,H 19) 120.68 -0.000021 -0.02 120.66 64. A(C 11,C 12,H 19) 118.54 0.000193 -0.02 118.51 65. A(C 11,C 12,C 13) 120.78 -0.000171 0.04 120.82 66. A(C 12,C 13,N 22) 122.25 -0.000145 -0.06 122.18 67. A(C 3,C 13,N 22) 118.59 -0.000063 0.12 118.71 68. A(C 3,C 13,C 12) 119.16 0.000207 -0.08 119.07 69. A(C 13,N 22,C 23) 120.06 -0.000063 -0.13 119.93 70. A(C 4,N 22,C 23) 118.09 -0.000022 -0.05 118.04 71. A(C 4,N 22,C 13) 121.78 0.000076 0.23 122.01 72. A(H 25,C 23,H 26) 108.51 -0.000150 0.14 108.65 73. A(H 24,C 23,H 26) 108.80 -0.000115 0.10 108.90 74. A(N 22,C 23,H 26) 112.27 0.000125 -0.09 112.18 75. A(H 24,C 23,H 25) 107.76 0.000070 -0.14 107.62 76. A(N 22,C 23,H 25) 109.40 0.000023 -0.02 109.38 77. A(N 22,C 23,H 24) 109.99 0.000043 0.00 109.99 78. D(C 4,C 2,C 0,C 3) -6.93 -0.000616 2.55 -4.38 79. D(C 4,C 2,C 0,H 1) 172.01 -0.001586 6.72 178.73 80. D(C 8,C 2,C 0,H 1) -8.32 -0.001564 6.73 -1.59 81. D(C 8,C 2,C 0,C 3) 172.74 -0.000594 2.55 175.30 82. D(C 13,C 3,C 0,H 1) -171.90 0.001603 -6.78 -178.68 83. D(C 9,C 3,C 0,C 2) -172.24 0.000623 -2.68 -174.92 84. D(C 9,C 3,C 0,H 1) 8.81 0.001593 -6.87 1.94 85. D(C 13,C 3,C 0,C 2) 7.05 0.000632 -2.59 4.46 86. D(N 22,C 4,C 2,C 8) 177.07 0.000044 -0.18 176.89 87. D(N 22,C 4,C 2,C 0) -3.25 0.000064 -0.17 -3.42 88. D(C 5,C 4,C 2,C 0) 178.47 0.000212 -0.90 177.57 89. D(C 5,C 4,C 2,C 8) -1.22 0.000192 -0.90 -2.12 90. D(C 6,C 5,C 4,N 22) -177.05 0.000031 -0.16 -177.22 91. D(C 6,C 5,C 4,C 2) 1.19 -0.000123 0.57 1.76 92. D(H 14,C 5,C 4,C 2) -178.71 -0.000213 0.97 -177.74 93. D(H 14,C 5,C 4,N 22) 3.05 -0.000060 0.23 3.28 94. D(H 15,C 6,C 5,H 14) -0.15 0.000076 -0.36 -0.51 95. D(H 15,C 6,C 5,C 4) 179.95 -0.000012 0.03 179.98 96. D(C 7,C 6,C 5,H 14) 179.66 0.000086 -0.39 179.27 97. D(C 7,C 6,C 5,C 4) -0.24 -0.000003 -0.00 -0.24 98. D(H 16,C 7,C 6,H 15) -0.26 0.000066 -0.32 -0.57 99. D(H 16,C 7,C 6,C 5) 179.93 0.000056 -0.28 179.65 100. D(C 8,C 7,C 6,H 15) 179.14 0.000061 -0.27 178.87 101. D(C 8,C 7,C 6,C 5) -0.67 0.000051 -0.24 -0.91 102. D(C 2,C 8,C 7,H 16) -179.99 0.000020 -0.07 -180.05 103. D(C 2,C 8,C 7,C 6) 0.62 0.000025 -0.12 0.50 104. D(H 17,C 8,C 2,C 4) -179.68 -0.000076 0.39 -179.29 105. D(H 17,C 8,C 2,C 0) 0.65 -0.000096 0.39 1.04 106. D(H 17,C 8,C 7,C 6) -179.37 -0.000048 0.18 -179.20 107. D(C 7,C 8,C 2,C 4) 0.33 -0.000148 0.68 1.01 108. D(C 7,C 8,C 2,C 0) -179.35 -0.000168 0.68 -178.67 109. D(H 17,C 8,C 7,H 16) 0.02 -0.000053 0.22 0.24 110. D(H 20,C 9,C 3,C 13) 179.81 0.000078 -0.39 179.42 111. D(H 20,C 9,C 3,C 0) -0.89 0.000085 -0.30 -1.19 112. D(C 10,C 9,C 3,C 13) -0.31 0.000140 -0.65 -0.95 113. D(C 10,C 9,C 3,C 0) 178.99 0.000147 -0.55 178.43 114. D(H 21,C 10,C 9,H 20) -0.16 0.000048 -0.20 -0.36 115. D(H 21,C 10,C 9,C 3) 179.97 -0.000015 0.06 180.03 116. D(C 11,C 10,C 9,H 20) 179.00 0.000041 -0.12 178.88 117. D(C 11,C 10,C 9,C 3) -0.88 -0.000022 0.14 -0.74 118. D(H 18,C 11,C 10,H 21) 0.40 -0.000064 0.30 0.70 119. D(H 18,C 11,C 10,C 9) -178.75 -0.000056 0.22 -178.54 120. D(C 12,C 11,C 10,H 21) 179.83 -0.000069 0.33 180.16 121. D(C 12,C 11,C 10,C 9) 0.68 -0.000060 0.25 0.93 122. D(H 19,C 12,C 11,H 18) 0.79 -0.000061 0.23 1.03 123. D(H 19,C 12,C 11,C 10) -178.64 -0.000056 0.20 -178.44 124. D(C 13,C 12,C 11,H 18) -179.83 0.000020 -0.09 -179.91 125. D(C 13,C 12,C 11,C 10) 0.74 0.000024 -0.12 0.62 126. D(N 22,C 13,C 12,H 19) -3.22 0.000069 -0.25 -3.48 127. D(C 3,C 13,C 12,H 19) 177.45 0.000177 -0.71 176.74 128. D(C 3,C 13,C 12,C 11) -1.92 0.000093 -0.39 -2.31 129. D(N 22,C 13,C 3,C 9) -177.66 -0.000063 0.31 -177.35 130. D(N 22,C 13,C 3,C 0) 3.02 -0.000073 0.22 3.24 131. D(N 22,C 13,C 12,C 11) 177.41 -0.000015 0.07 177.48 132. D(C 12,C 13,C 3,C 9) 1.69 -0.000168 0.76 2.45 133. D(C 12,C 13,C 3,C 0) -177.63 -0.000178 0.67 -176.96 134. D(C 4,N 22,C 13,C 12) 167.13 -0.000362 1.70 168.82 135. D(C 4,N 22,C 13,C 3) -13.54 -0.000468 2.15 -11.39 136. D(C 23,N 22,C 4,C 5) 8.97 0.000130 -0.67 8.31 137. D(C 23,N 22,C 4,C 2) -169.27 0.000280 -1.40 -170.67 138. D(C 13,N 22,C 4,C 5) -168.06 0.000329 -1.45 -169.51 139. D(C 23,N 22,C 13,C 3) 169.48 -0.000267 1.35 170.83 140. D(C 13,N 22,C 4,C 2) 13.70 0.000478 -2.19 11.51 141. D(C 23,N 22,C 13,C 12) -9.85 -0.000161 0.90 -8.95 142. D(H 26,C 23,N 22,C 13) 98.91 0.000336 -1.85 97.05 143. D(H 26,C 23,N 22,C 4) -78.18 0.000527 -2.64 -80.82 144. D(H 25,C 23,N 22,C 13) -140.57 0.000244 -1.74 -142.31 145. D(H 25,C 23,N 22,C 4) 42.35 0.000435 -2.53 39.81 146. D(H 24,C 23,N 22,C 13) -22.39 0.000369 -1.93 -24.32 147. D(H 24,C 23,N 22,C 4) 160.52 0.000559 -2.71 157.81 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.022373 0.241784 -0.091178 H -0.083530 -0.837811 -0.094186 C 1.301713 0.808740 -0.055825 C -1.124725 1.045507 -0.057001 C 1.426600 2.225371 -0.079411 C 2.692631 2.799005 0.006919 C 3.827310 2.003931 0.078389 C 3.719667 0.618484 0.070034 C 2.474644 0.033808 0.009092 C -2.421096 0.503936 0.014424 C -3.535315 1.309309 0.079266 C -3.382482 2.690689 0.089994 C -2.120138 3.260032 0.016576 C -0.981507 2.461925 -0.082145 H 2.807864 3.873553 0.027502 H 4.800127 2.476568 0.144565 H 4.608784 0.000928 0.120310 H 2.373318 -1.046442 0.014892 H -4.249333 3.336428 0.164594 H -2.036896 4.336774 0.052995 H -2.522850 -0.576322 0.023581 H -4.523786 0.868109 0.134146 N 0.287609 2.999335 -0.208621 C 0.451069 4.415148 -0.435924 H -0.442786 4.822425 -0.894912 H 1.278277 4.577259 -1.124640 H 0.654336 4.961138 0.489441 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.042280 0.456906 -0.172301 1 H 1.0000 0 1.008 -0.157849 -1.583233 -0.177985 2 C 6.0000 0 12.011 2.459881 1.528297 -0.105493 3 C 6.0000 0 12.011 -2.125423 1.975721 -0.107716 4 C 6.0000 0 12.011 2.695884 4.205342 -0.150065 5 C 6.0000 0 12.011 5.088335 5.289352 0.013076 6 C 6.0000 0 12.011 7.232568 3.786880 0.148134 7 C 6.0000 0 12.011 7.029151 1.168766 0.132345 8 C 6.0000 0 12.011 4.676400 0.063888 0.017181 9 C 6.0000 0 12.011 -4.575208 0.952301 0.027258 10 C 6.0000 0 12.011 -6.680776 2.474236 0.149792 11 C 6.0000 0 12.011 -6.391964 5.084665 0.170063 12 C 6.0000 0 12.011 -4.006481 6.160567 0.031325 13 C 6.0000 0 12.011 -1.854780 4.652364 -0.155231 14 H 1.0000 0 1.008 5.306094 7.319954 0.051972 15 H 1.0000 0 1.008 9.070925 4.680035 0.273189 16 H 1.0000 0 1.008 8.709340 0.001753 0.227353 17 H 1.0000 0 1.008 4.484922 -1.977489 0.028141 18 H 1.0000 0 1.008 -8.030075 6.304935 0.311038 19 H 1.0000 0 1.008 -3.849175 8.195315 0.100146 20 H 1.0000 0 1.008 -4.767495 -1.089091 0.044562 21 H 1.0000 0 1.008 -8.548718 1.640488 0.253500 22 N 7.0000 0 14.007 0.543502 5.667922 -0.394236 23 C 6.0000 0 12.011 0.852398 8.343421 -0.823776 24 H 1.0000 0 1.008 -0.836745 9.113063 -1.691139 25 H 1.0000 0 1.008 2.415594 8.649767 -2.125262 26 H 1.0000 0 1.008 1.236516 9.375193 0.924909 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084780885065 0.00000000 0.00000000 C 1 2 0 1.399785228331 119.49782943 0.00000000 C 1 2 3 1.401061640125 119.40944132 183.08794162 C 3 1 2 1.422320842836 118.89732044 178.75136329 C 5 3 1 1.392602812549 119.27904502 177.56768668 C 6 5 3 1.387352640710 120.70838338 1.76227968 C 7 6 5 1.389647138317 120.51019370 359.76060766 C 8 7 6 1.376822821428 119.58304288 359.09029694 C 4 1 2 1.406761136917 122.33602574 1.95416295 C 10 4 1 1.376340727203 121.54348329 178.42883163 C 11 10 4 1.389849609902 119.53346179 359.26350502 C 12 11 10 1.386741789006 120.51408320 0.93137616 C 13 12 11 1.393987545851 120.81257301 0.61576063 H 6 5 3 1.080905567911 120.50351146 182.26043288 H 7 6 5 1.083576229280 119.17303231 179.98165148 H 8 7 6 1.083712926400 120.28483135 179.64975249 H 9 8 7 1.085007285205 120.46453799 180.80456420 H 12 11 10 1.083501115260 120.32458530 181.46262102 H 13 12 11 1.080568754682 118.51890978 181.54936850 H 10 4 1 1.085078421400 118.04156110 358.80931755 H 11 10 4 1.083857208802 120.16523504 180.03024313 N 5 3 1 1.383118346788 119.11620773 356.57090830 C 23 5 3 1.443230097760 118.05978328 189.32806952 H 24 23 5 1.084215568418 109.98689348 157.80842877 H 24 23 5 1.088523575134 109.37913744 39.81304720 H 24 23 5 1.093490814814 112.18491089 279.17908627 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049938788086 0.00000000 0.00000000 C 1 2 0 2.645210727854 119.49782943 0.00000000 C 1 2 3 2.647622796578 119.40944132 183.08794162 C 3 1 2 2.687796867527 118.89732044 178.75136329 C 5 3 1 2.631637929047 119.27904502 177.56768668 C 6 5 3 2.621716542114 120.70838338 1.76227968 C 7 6 5 2.626052514206 120.51019370 359.76060766 C 8 7 6 2.601818067431 119.58304288 359.09029694 C 4 1 2 2.658393284617 122.33602574 1.95416295 C 10 4 1 2.600907041377 121.54348329 178.42883163 C 11 10 4 2.626435130052 119.53346179 359.26350502 C 12 11 10 2.620562199685 120.51408320 0.93137616 C 13 12 11 2.634254695756 120.81257301 0.61576063 H 6 5 3 2.042615499982 120.50351146 182.26043288 H 7 6 5 2.047662318566 119.17303231 179.98165148 H 8 7 6 2.047920638686 120.28483135 179.64975249 H 9 8 7 2.050366622348 120.46453799 180.80456420 H 12 11 10 2.047520373639 120.32458530 181.46262102 H 13 12 11 2.041979015222 118.51890978 181.54936850 H 10 4 1 2.050501050273 118.04156110 358.80931755 H 11 10 4 2.048193292911 120.16523504 180.03024313 N 5 3 1 2.613714886231 119.11620773 356.57090830 C 23 5 3 2.727309632998 118.05978328 189.32806952 H 24 23 5 2.048870494443 109.98689348 157.80842877 H 24 23 5 2.057011447320 109.37913744 39.81304720 H 24 23 5 2.066398169956 112.18491089 279.17908627 ************************************************************ * 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 ... 5.806e-06 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.039 sec Total time needed ... 0.092 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30978 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30978 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.84 (64.25%) Average number of basis functions per batch ... 361.59 (67.34%) Average number of large shells per batch ... 103.41 (75.57%) Average number of large basis fcns per batch ... 268.94 (74.38%) Maximum spatial batch extension ... 6.99, 18.75, 22.17 au Average spatial batch extension ... 0.30, 0.35, 0.57 au Time for grid setup = 0.153 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11432 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11432 Total number of batches ... 192 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 142.36 (66.84%) Average number of basis functions per batch ... 378.12 (70.41%) Average number of large shells per batch ... 108.88 (76.48%) Average number of large basis fcns per batch ... 284.96 (75.36%) Maximum spatial batch extension ... 4.95, 15.52, 24.50 au Average spatial batch extension ... 0.34, 0.42, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14401 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14401 Total number of batches ... 237 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 141.03 (66.21%) Average number of basis functions per batch ... 373.87 (69.62%) Average number of large shells per batch ... 107.45 (76.19%) Average number of large basis fcns per batch ... 281.32 (75.25%) Maximum spatial batch extension ... 5.45, 16.94, 21.40 au Average spatial batch extension ... 0.34, 0.40, 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 ... 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27121 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27121 Total number of batches ... 438 Average number of points per batch ... 61 Average number of grid points per atom ... 1004 Average number of shells per batch ... 136.93 (64.29%) Average number of basis functions per batch ... 362.18 (67.44%) Average number of large shells per batch ... 104.04 (75.98%) Average number of large basis fcns per batch ... 271.50 (74.96%) Maximum spatial batch extension ... 6.42, 17.88, 24.66 au Average spatial batch extension ... 0.31, 0.41, 0.60 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 = 0.502 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 772 GEPOL Volume ... 1602.9577 GEPOL Surface-area ... 815.4769 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 -594.3650757887 0.000000000000 0.00557152 0.00004556 0.0044337 0.006922156 1 -594.3656267496 -0.000550960872 0.00413187 0.00005316 0.0040065 0.006246214 2 -594.3665256069 -0.000898857317 0.00931993 0.00009288 0.0031901 0.005006999 3 -594.3675616807 -0.001036073779 0.01732660 0.00015228 0.0019018 0.003008522 *** 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 -594.36815091 -0.0005892277 0.000053 0.000053 0.000444 0.000002 *** Restarting incremental Fock matrix formation *** 5 -594.36815100 -0.0000000924 0.000035 0.000279 0.001065 0.000005 6 -594.36815089 0.0000001146 0.000079 0.000203 0.000117 0.000001 7 -594.36815104 -0.0000001557 0.000006 0.000028 0.000121 0.000001 8 -594.36815105 -0.0000000055 0.000011 0.000019 0.000047 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118334 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118334 Total number of batches ... 1864 Average number of points per batch ... 63 Average number of grid points per atom ... 4383 Average number of shells per batch ... 126.85 (59.56%) Average number of basis functions per batch ... 330.90 (61.62%) Average number of large shells per batch ... 93.60 (73.78%) Average number of large basis fcns per batch ... 239.71 (72.44%) Maximum spatial batch extension ... 6.43, 20.27, 16.46 au Average spatial batch extension ... 0.21, 0.23, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001675357 Integrated number of electrons ... 102.999868339 Previous integrated no of electrons ... 103.020208848 Old exchange energy = -9.704357565 Eh New exchange energy = -9.704347751 Eh Exchange energy change after final integration = 0.000009814 Eh Total energy after final integration = -594.366465877 Eh Final COS-X integration done in = 12.268 sec Total Energy : -594.36646588 Eh -16173.53378 eV Last Energy change ... -2.2908e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760964 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010964 Total SCF time: 0 days 0 hours 1 min 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366465876749 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : 0.000081187 0.001744880 0.000058486 2 H : -0.000022708 -0.000139219 -0.000205879 3 C : -0.000380210 -0.000806574 -0.000079229 4 C : 0.000192145 -0.000961709 -0.000051253 5 C : -0.000160039 0.000651646 0.000725839 6 C : -0.000378087 0.000273604 0.000068097 7 C : 0.000180382 -0.000062985 0.000059284 8 C : -0.000174353 0.000076130 -0.000044586 9 C : 0.000104736 -0.000469623 0.000107820 10 C : -0.000294592 -0.000359359 0.000103809 11 C : 0.000124453 0.000049176 -0.000024865 12 C : -0.000145841 0.000208110 0.000061813 13 C : -0.000073543 0.000310359 0.000206338 14 C : 0.000334812 0.000471355 -0.000175032 15 H : -0.000179679 0.000159160 -0.000113537 16 H : 0.000056444 -0.000077773 0.000011292 17 H : -0.000009777 -0.000086493 0.000043891 18 H : -0.000030147 -0.000051262 0.000015075 19 H : -0.000060865 0.000058387 0.000049202 20 H : 0.000075225 -0.000033209 0.000050756 21 H : -0.000093367 0.000017046 0.000032206 22 H : -0.000084641 0.000021304 0.000080805 23 N : -0.000119030 -0.000678121 -0.000213237 24 C : -0.000056527 0.000391397 -0.000233720 25 H : 0.000241757 0.000052063 0.000437556 26 H : 0.000058656 -0.000124770 -0.000177170 27 H : 0.000346365 -0.000137495 -0.000093011 Difference to translation invariance: : -0.0004672443 0.0004960252 0.0007007491 Norm of the cartesian gradient ... 0.0029229599 RMS gradient ... 0.0003247733 MAX gradient ... 0.0017448804 ------- TIMINGS ------- Total SCF gradient time ... 22.730 sec One electron gradient .... 0.260 sec ( 1.1%) Prescreening matrices .... 0.268 sec ( 1.2%) RI-J Coulomb gradient .... 2.036 sec ( 9.0%) COSX gradient .... 12.381 sec ( 54.5%) XC gradient .... 5.221 sec ( 23.0%) CPCM gradient .... 1.919 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.898 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.366465877 Eh Current gradient norm .... 0.002922960 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 .... 0.997051064 Lowest eigenvalues of augmented Hessian: -0.000077614 0.009951132 0.016364796 0.017766895 0.020942967 Length of the computed step .... 0.076967934 The final length of the internal step .... 0.076967934 Converting the step to cartesian space: Initial RMS(Int)= 0.0063482082 Transforming coordinates: Iter 0: RMS(Cart)= 0.0151913235 RMS(Int)= 0.5181653712 Iter 1: RMS(Cart)= 0.0001147287 RMS(Int)= 0.0000738513 Iter 2: RMS(Cart)= 0.0000022008 RMS(Int)= 0.0000013247 Iter 3: RMS(Cart)= 0.0000000464 RMS(Int)= 0.0000000335 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005734978 0.0000050000 NO RMS gradient 0.0002198829 0.0001000000 NO MAX gradient 0.0010647295 0.0003000000 NO RMS step 0.0063482082 0.0020000000 NO MAX step 0.0240725897 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.20 Max(Dihed) 1.38 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) 1.0848 0.000158 -0.0002 1.0846 2. B(C 2,C 0) 1.3998 -0.000613 0.0008 1.4006 3. B(C 3,C 0) 1.4011 -0.000527 0.0006 1.4017 4. B(C 4,C 2) 1.4223 0.000141 -0.0000 1.4223 5. B(C 5,C 4) 1.3926 -0.000304 0.0004 1.3930 6. B(C 6,C 5) 1.3874 0.000311 -0.0003 1.3870 7. B(C 7,C 6) 1.3896 0.000252 -0.0003 1.3894 8. B(C 8,C 7) 1.3768 0.000128 -0.0001 1.3767 9. B(C 8,C 2) 1.4073 0.000257 -0.0002 1.4071 10. B(C 9,C 3) 1.4068 0.000288 -0.0003 1.4065 11. B(C 10,C 9) 1.3763 0.000056 -0.0000 1.3763 12. B(C 11,C 10) 1.3898 0.000294 -0.0003 1.3896 13. B(C 12,C 11) 1.3867 0.000245 -0.0002 1.3865 14. B(C 13,C 12) 1.3940 0.000183 -0.0001 1.3939 15. B(C 13,C 3) 1.4239 0.000526 -0.0005 1.4234 16. B(H 14,C 5) 1.0809 0.000152 -0.0003 1.0806 17. B(H 15,C 6) 1.0836 0.000045 -0.0001 1.0835 18. B(H 16,C 7) 1.0837 0.000055 -0.0001 1.0836 19. B(H 17,C 8) 1.0850 0.000038 -0.0001 1.0850 20. B(H 18,C 11) 1.0835 0.000039 -0.0000 1.0835 21. B(H 19,C 12) 1.0806 -0.000076 0.0001 1.0807 22. B(H 20,C 9) 1.0851 0.000041 -0.0001 1.0850 23. B(H 21,C 10) 1.0839 0.000075 -0.0001 1.0838 24. B(N 22,C 13) 1.3840 0.000014 -0.0004 1.3836 25. B(N 22,C 4) 1.3831 -0.000661 0.0006 1.3838 26. B(C 23,N 22) 1.4432 0.000206 -0.0003 1.4430 27. B(H 24,C 23) 1.0842 -0.000346 0.0005 1.0847 28. B(H 25,C 23) 1.0885 0.000145 -0.0005 1.0881 29. B(H 26,C 23) 1.0935 -0.000120 0.0001 1.0935 30. A(C 2,C 0,C 3) 121.02 0.000608 -0.08 120.94 31. A(H 1,C 0,C 3) 119.41 -0.000256 -0.04 119.37 32. A(H 1,C 0,C 2) 119.50 -0.000354 -0.03 119.47 33. A(C 0,C 2,C 4) 118.90 -0.000397 0.09 118.99 34. A(C 4,C 2,C 8) 118.43 0.000043 0.00 118.43 35. A(C 0,C 2,C 8) 122.68 0.000355 -0.09 122.59 36. A(C 0,C 3,C 9) 122.34 0.000149 -0.04 122.30 37. A(C 0,C 3,C 13) 119.20 -0.000285 0.05 119.25 38. A(C 9,C 3,C 13) 118.46 0.000135 -0.02 118.44 39. A(C 2,C 4,C 5) 119.28 0.000282 -0.06 119.21 40. A(C 5,C 4,N 22) 121.60 -0.000449 0.03 121.63 41. A(C 2,C 4,N 22) 119.12 0.000166 0.03 119.14 42. A(C 4,C 5,C 6) 120.71 -0.000194 0.04 120.75 43. A(C 4,C 5,H 14) 120.50 -0.000121 0.01 120.52 44. A(C 6,C 5,H 14) 118.79 0.000316 -0.06 118.73 45. A(C 5,C 6,C 7) 120.51 -0.000015 0.00 120.51 46. A(C 7,C 6,H 15) 120.32 -0.000053 0.01 120.32 47. A(C 5,C 6,H 15) 119.17 0.000068 -0.01 119.16 48. A(C 6,C 7,H 16) 120.28 -0.000077 0.02 120.30 49. A(C 6,C 7,C 8) 119.58 0.000188 -0.04 119.54 50. A(C 8,C 7,H 16) 120.13 -0.000111 0.02 120.15 51. A(C 7,C 8,H 17) 120.46 0.000118 -0.02 120.44 52. A(C 2,C 8,H 17) 118.08 0.000183 -0.03 118.05 53. A(C 2,C 8,C 7) 121.46 -0.000301 0.05 121.51 54. A(C 3,C 9,C 10) 121.54 -0.000221 0.03 121.58 55. A(C 10,C 9,H 20) 120.41 0.000071 -0.01 120.40 56. A(C 3,C 9,H 20) 118.04 0.000150 -0.02 118.02 57. A(C 9,C 10,C 11) 119.53 0.000178 -0.03 119.50 58. A(C 11,C 10,H 21) 120.30 -0.000057 0.01 120.30 59. A(C 9,C 10,H 21) 120.17 -0.000122 0.02 120.19 60. A(C 10,C 11,C 12) 120.51 0.000045 -0.00 120.51 61. A(C 12,C 11,H 18) 119.16 0.000031 -0.01 119.15 62. A(C 10,C 11,H 18) 120.32 -0.000076 0.01 120.34 63. A(C 13,C 12,H 19) 120.66 -0.000025 -0.00 120.66 64. A(C 11,C 12,H 19) 118.52 0.000110 -0.01 118.51 65. A(C 11,C 12,C 13) 120.81 -0.000085 0.01 120.83 66. A(C 12,C 13,N 22) 122.22 0.000327 -0.09 122.13 67. A(C 3,C 13,N 22) 118.69 -0.000275 0.10 118.79 68. A(C 3,C 13,C 12) 119.09 -0.000052 -0.01 119.08 69. A(C 13,N 22,C 23) 119.95 0.000917 -0.20 119.74 70. A(C 4,N 22,C 23) 118.06 -0.001065 0.17 118.23 71. A(C 4,N 22,C 13) 121.96 0.000146 0.04 122.00 72. A(H 25,C 23,H 26) 108.65 0.000026 0.05 108.70 73. A(H 24,C 23,H 26) 108.90 -0.000007 -0.00 108.90 74. A(N 22,C 23,H 26) 112.18 -0.000088 0.01 112.20 75. A(H 24,C 23,H 25) 107.62 0.000073 -0.05 107.57 76. A(N 22,C 23,H 25) 109.38 -0.000255 0.06 109.44 77. A(N 22,C 23,H 24) 109.99 0.000256 -0.07 109.91 78. D(C 4,C 2,C 0,C 3) -4.39 -0.000145 0.48 -3.90 79. D(C 4,C 2,C 0,H 1) 178.75 -0.000118 1.11 179.87 80. D(C 8,C 2,C 0,H 1) -1.58 -0.000106 1.17 -0.41 81. D(C 8,C 2,C 0,C 3) 175.28 -0.000133 0.54 175.82 82. D(C 13,C 3,C 0,H 1) -178.66 0.000082 -1.08 -179.74 83. D(C 9,C 3,C 0,C 2) -174.91 0.000139 -0.60 -175.51 84. D(C 9,C 3,C 0,H 1) 1.95 0.000109 -1.24 0.71 85. D(C 13,C 3,C 0,C 2) 4.47 0.000112 -0.44 4.03 86. D(N 22,C 4,C 2,C 8) 176.88 -0.000033 0.07 176.95 87. D(N 22,C 4,C 2,C 0) -3.43 -0.000021 0.12 -3.31 88. D(C 5,C 4,C 2,C 0) 177.57 0.000075 -0.22 177.35 89. D(C 5,C 4,C 2,C 8) -2.12 0.000062 -0.27 -2.39 90. D(C 6,C 5,C 4,N 22) -177.22 0.000018 -0.10 -177.32 91. D(C 6,C 5,C 4,C 2) 1.76 -0.000074 0.24 2.01 92. D(H 14,C 5,C 4,C 2) -177.74 -0.000106 0.38 -177.36 93. D(H 14,C 5,C 4,N 22) 3.28 -0.000014 0.03 3.31 94. D(H 15,C 6,C 5,H 14) -0.51 0.000042 -0.15 -0.66 95. D(H 15,C 6,C 5,C 4) 179.98 0.000013 -0.02 179.96 96. D(C 7,C 6,C 5,H 14) 179.27 0.000060 -0.20 179.07 97. D(C 7,C 6,C 5,C 4) -0.24 0.000031 -0.07 -0.31 98. D(H 16,C 7,C 6,H 15) -0.57 0.000026 -0.11 -0.69 99. D(H 16,C 7,C 6,C 5) 179.65 0.000007 -0.06 179.59 100. D(C 8,C 7,C 6,H 15) 178.87 0.000039 -0.12 178.75 101. D(C 8,C 7,C 6,C 5) -0.91 0.000020 -0.07 -0.98 102. D(C 2,C 8,C 7,H 16) 179.95 -0.000013 0.03 179.98 103. D(C 2,C 8,C 7,C 6) 0.50 -0.000026 0.04 0.54 104. D(H 17,C 8,C 2,C 4) -179.29 -0.000019 0.12 -179.17 105. D(H 17,C 8,C 2,C 0) 1.04 -0.000030 0.06 1.10 106. D(H 17,C 8,C 7,C 6) -179.20 -0.000028 0.06 -179.14 107. D(C 7,C 8,C 2,C 4) 1.01 -0.000021 0.13 1.14 108. D(C 7,C 8,C 2,C 0) -178.67 -0.000032 0.08 -178.59 109. D(H 17,C 8,C 7,H 16) 0.25 -0.000015 0.05 0.30 110. D(H 20,C 9,C 3,C 13) 179.42 0.000006 -0.08 179.34 111. D(H 20,C 9,C 3,C 0) -1.19 -0.000023 0.08 -1.11 112. D(C 10,C 9,C 3,C 13) -0.96 -0.000019 -0.03 -0.99 113. D(C 10,C 9,C 3,C 0) 178.43 -0.000049 0.13 178.56 114. D(H 21,C 10,C 9,H 20) -0.36 0.000005 -0.02 -0.38 115. D(H 21,C 10,C 9,C 3) -179.97 0.000031 -0.07 -180.04 116. D(C 11,C 10,C 9,H 20) 178.87 -0.000027 0.08 178.96 117. D(C 11,C 10,C 9,C 3) -0.74 -0.000001 0.03 -0.70 118. D(H 18,C 11,C 10,H 21) 0.69 -0.000017 0.08 0.78 119. D(H 18,C 11,C 10,C 9) -178.54 0.000016 -0.02 -178.56 120. D(C 12,C 11,C 10,H 21) -179.84 -0.000018 0.09 -179.74 121. D(C 12,C 11,C 10,C 9) 0.93 0.000014 -0.01 0.92 122. D(H 19,C 12,C 11,H 18) 1.02 0.000001 0.02 1.05 123. D(H 19,C 12,C 11,C 10) -178.45 0.000004 0.02 -178.44 124. D(C 13,C 12,C 11,H 18) -179.91 -0.000005 -0.00 -179.91 125. D(C 13,C 12,C 11,C 10) 0.62 -0.000003 -0.01 0.61 126. D(N 22,C 13,C 12,H 19) -3.48 -0.000012 0.03 -3.45 127. D(C 3,C 13,C 12,H 19) 176.74 -0.000017 -0.02 176.72 128. D(C 3,C 13,C 12,C 11) -2.31 -0.000012 0.01 -2.30 129. D(N 22,C 13,C 3,C 9) -177.34 0.000021 -0.04 -177.38 130. D(N 22,C 13,C 3,C 0) 3.26 0.000048 -0.20 3.06 131. D(N 22,C 13,C 12,C 11) 177.47 -0.000007 0.06 177.53 132. D(C 12,C 13,C 3,C 9) 2.45 0.000028 0.01 2.46 133. D(C 12,C 13,C 3,C 0) -176.95 0.000054 -0.15 -177.10 134. D(C 4,N 22,C 13,C 12) 168.84 -0.000187 0.72 169.56 135. D(C 4,N 22,C 13,C 3) -11.38 -0.000181 0.77 -10.61 136. D(C 23,N 22,C 4,C 5) 8.31 0.000058 -0.24 8.07 137. D(C 23,N 22,C 4,C 2) -170.67 0.000149 -0.59 -171.26 138. D(C 13,N 22,C 4,C 5) -169.52 0.000102 -0.39 -169.91 139. D(C 23,N 22,C 13,C 3) 170.83 -0.000095 0.59 171.42 140. D(C 13,N 22,C 4,C 2) 11.50 0.000192 -0.74 10.76 141. D(C 23,N 22,C 13,C 12) -8.95 -0.000100 0.54 -8.41 142. D(H 26,C 23,N 22,C 13) 97.05 0.000322 -1.22 95.83 143. D(H 26,C 23,N 22,C 4) -80.82 0.000381 -1.38 -82.20 144. D(H 25,C 23,N 22,C 13) -142.31 0.000124 -1.10 -143.42 145. D(H 25,C 23,N 22,C 4) 39.81 0.000183 -1.27 38.55 146. D(H 24,C 23,N 22,C 13) -24.32 0.000211 -1.17 -25.49 147. D(H 24,C 23,N 22,C 4) 157.81 0.000270 -1.33 156.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.022864 0.240428 -0.079468 H -0.083267 -0.838829 -0.060427 C 1.302704 0.808608 -0.053090 C -1.124077 1.045651 -0.050737 C 1.428146 2.224996 -0.081313 C 2.695497 2.797192 0.000983 C 3.829733 2.001604 0.067697 C 3.721328 0.616435 0.060094 C 2.475382 0.033323 0.006159 C -2.420667 0.504994 0.017259 C -3.535266 1.310419 0.074332 C -3.382026 2.691545 0.079738 C -2.119390 3.260046 0.009042 C -0.980522 2.461443 -0.081389 H 2.812252 3.871240 0.024220 H 4.802929 2.473809 0.130347 H 4.610109 -0.001838 0.105609 H 2.373071 -1.046773 0.013594 H -4.248799 3.338029 0.147853 H -2.036125 4.337003 0.041429 H -2.522570 -0.575160 0.029347 H -4.524042 0.869705 0.125554 N 0.288214 2.999791 -0.203824 C 0.446504 4.417160 -0.423315 H -0.441548 4.818757 -0.899433 H 1.285144 4.588172 -1.095096 H 0.626301 4.961858 0.507717 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.043208 0.454342 -0.150173 1 H 1.0000 0 1.008 -0.157353 -1.585158 -0.114190 2 C 6.0000 0 12.011 2.461754 1.528048 -0.100326 3 C 6.0000 0 12.011 -2.124198 1.975995 -0.095879 4 C 6.0000 0 12.011 2.698805 4.204633 -0.153660 5 C 6.0000 0 12.011 5.093751 5.285927 0.001858 6 C 6.0000 0 12.011 7.237147 3.782483 0.127929 7 C 6.0000 0 12.011 7.032290 1.164894 0.113561 8 C 6.0000 0 12.011 4.677794 0.062972 0.011639 9 C 6.0000 0 12.011 -4.574399 0.954300 0.032615 10 C 6.0000 0 12.011 -6.680684 2.476334 0.140466 11 C 6.0000 0 12.011 -6.391104 5.086282 0.150683 12 C 6.0000 0 12.011 -4.005066 6.160593 0.017087 13 C 6.0000 0 12.011 -1.852918 4.651454 -0.153803 14 H 1.0000 0 1.008 5.314387 7.315584 0.045769 15 H 1.0000 0 1.008 9.076221 4.674821 0.246320 16 H 1.0000 0 1.008 8.711844 -0.003473 0.199571 17 H 1.0000 0 1.008 4.484455 -1.978115 0.025689 18 H 1.0000 0 1.008 -8.029066 6.307961 0.279402 19 H 1.0000 0 1.008 -3.847720 8.195748 0.078289 20 H 1.0000 0 1.008 -4.766966 -1.086895 0.055458 21 H 1.0000 0 1.008 -8.549200 1.643505 0.237262 22 N 7.0000 0 14.007 0.544645 5.668784 -0.385172 23 C 6.0000 0 12.011 0.843770 8.347223 -0.799949 24 H 1.0000 0 1.008 -0.834404 9.106132 -1.699682 25 H 1.0000 0 1.008 2.428571 8.670389 -2.069432 26 H 1.0000 0 1.008 1.183537 9.376553 0.959445 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084629976560 0.00000000 0.00000000 C 1 2 0 1.400540854551 119.52242101 0.00000000 C 1 2 3 1.401672637079 119.41948513 183.72652452 C 3 1 2 1.422211854348 118.96348862 179.87017256 C 5 3 1 1.392967929300 119.22024449 177.34321605 C 6 5 3 1.387048460561 120.74506836 2.00832180 C 7 6 5 1.389424724637 120.51487811 359.68817889 C 8 7 6 1.376702234122 119.54358420 359.01752902 C 4 1 2 1.406442443756 122.31063931 0.71833662 C 10 4 1 1.376334495491 121.57569634 178.54972908 C 11 10 4 1.389610805904 119.50370722 359.29631906 C 12 11 10 1.386521780047 120.51335653 0.91998682 C 13 12 11 1.393901947043 120.82590315 0.60611033 H 6 5 3 1.080625720346 120.52043143 182.63705268 H 7 6 5 1.083518950979 119.16209483 179.95651372 H 8 7 6 1.083635607530 120.30375954 179.58636176 H 9 8 7 1.084957156677 120.44653803 180.86389170 H 12 11 10 1.083455762427 120.33584682 181.44180798 H 13 12 11 1.080656831218 118.50615440 181.56400797 H 10 4 1 1.085017611984 118.02212759 358.88528152 H 11 10 4 1.083757771323 120.18835785 179.95954413 N 14 13 12 1.383654519403 122.14108930 177.52415457 C 23 14 13 1.442971233812 119.75020290 351.60309041 H 24 23 14 1.084713904118 109.91476455 334.51186318 H 24 23 14 1.088050240735 109.44195127 216.58641078 H 24 23 14 1.093545713055 112.19726012 95.83727410 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049653612339 0.00000000 0.00000000 C 1 2 0 2.646638654470 119.52242101 0.00000000 C 1 2 3 2.648777413491 119.41948513 183.72652452 C 3 1 2 2.687590909134 118.96348862 179.87017256 C 5 3 1 2.632327899712 119.22024449 177.34321605 C 6 5 3 2.621141724937 120.74506836 2.00832180 C 7 6 5 2.625632213263 120.51487811 359.68817889 C 8 7 6 2.601590190448 119.54358420 359.01752902 C 4 1 2 2.657791041822 122.31063931 0.71833662 C 10 4 1 2.600895265147 121.57569634 178.54972908 C 11 10 4 2.625983855896 119.50370722 359.29631906 C 12 11 10 2.620146443006 120.51335653 0.91998682 C 13 12 11 2.634092937451 120.82590315 0.60611033 H 6 5 3 2.042086664726 120.52043143 182.63705268 H 7 6 5 2.047554078264 119.16209483 179.95651372 H 8 7 6 2.047774527198 120.30375954 179.58636176 H 9 8 7 2.050271893158 120.44653803 180.86389170 H 12 11 10 2.047434669206 120.33584682 181.44180798 H 13 12 11 2.042145455752 118.50615440 181.56400797 H 10 4 1 2.050386137132 118.02212759 358.88528152 H 11 10 4 2.048005383309 120.18835785 179.95954413 N 14 13 12 2.614728105634 122.14108930 177.52415457 C 23 14 13 2.726820451032 119.75020290 351.60309041 H 24 23 14 2.049812212440 109.91476455 334.51186318 H 24 23 14 2.056116974937 109.44195127 216.58641078 H 24 23 14 2.066501912599 112.19726012 95.83727410 ************************************************************ * 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 ... 5.809e-06 Time for diagonalization ... 0.050 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.039 sec Total time needed ... 0.091 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30977 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30977 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.81 (64.23%) Average number of basis functions per batch ... 361.06 (67.24%) Average number of large shells per batch ... 103.22 (75.45%) Average number of large basis fcns per batch ... 268.34 (74.32%) Maximum spatial batch extension ... 6.43, 18.74, 22.17 au Average spatial batch extension ... 0.30, 0.35, 0.57 au Time for grid setup = 0.161 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11433 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11433 Total number of batches ... 192 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 141.92 (66.63%) Average number of basis functions per batch ... 376.72 (70.15%) Average number of large shells per batch ... 107.80 (75.96%) Average number of large basis fcns per batch ... 281.64 (74.76%) Maximum spatial batch extension ... 4.95, 14.84, 25.07 au Average spatial batch extension ... 0.34, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14403 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14403 Total number of batches ... 239 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 141.16 (66.27%) Average number of basis functions per batch ... 374.71 (69.78%) Average number of large shells per batch ... 107.23 (75.96%) Average number of large basis fcns per batch ... 279.68 (74.64%) Maximum spatial batch extension ... 5.45, 16.94, 25.36 au Average spatial batch extension ... 0.34, 0.39, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27125 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27125 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.66 (64.63%) Average number of basis functions per batch ... 364.41 (67.86%) Average number of large shells per batch ... 104.95 (76.24%) Average number of large basis fcns per batch ... 274.52 (75.33%) Maximum spatial batch extension ... 6.29, 17.88, 32.75 au Average spatial batch extension ... 0.31, 0.37, 0.60 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 = 0.506 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 777 GEPOL Volume ... 1602.9041 GEPOL Surface-area ... 815.3875 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 -594.3678504270 0.000000000000 0.00069969 0.00000711 0.0012378 0.002113438 1 -594.3679032896 -0.000052862645 0.00122036 0.00001357 0.0011148 0.001908156 2 -594.3679897065 -0.000086416817 0.00197497 0.00002166 0.0008916 0.001528348 3 -594.3680887953 -0.000099088840 0.00297102 0.00003265 0.0005347 0.000917081 *** 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 -594.36814476 -0.0000559643 0.000018 0.000018 0.000019 0.000000 *** Restarting incremental Fock matrix formation *** 5 -594.36814478 -0.0000000199 0.000009 0.000045 0.000021 0.000000 6 -594.36814477 0.0000000097 0.000014 0.000025 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118318 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118318 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.74 (59.50%) Average number of basis functions per batch ... 330.53 (61.55%) Average number of large shells per batch ... 93.61 (73.86%) Average number of large basis fcns per batch ... 239.62 (72.50%) Maximum spatial batch extension ... 6.43, 20.12, 16.37 au Average spatial batch extension ... 0.21, 0.23, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.001633462 Integrated number of electrons ... 102.999880885 Previous integrated no of electrons ... 103.019945123 Old exchange energy = -9.704448609 Eh New exchange energy = -9.704439581 Eh Exchange energy change after final integration = 0.000009028 Eh Total energy after final integration = -594.366502269 Eh Final COS-X integration done in = 12.270 sec Total Energy : -594.36650227 Eh -16173.53477 eV Last Energy change ... 1.0500e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760942 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010942 Total SCF time: 0 days 0 hours 1 min 11 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366502269399 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000046603 0.000802721 -0.000572456 2 H : -0.000039937 -0.000068397 0.000327605 3 C : 0.000176335 -0.000490886 0.000207399 4 C : -0.000183256 -0.000419959 0.000174834 5 C : -0.000042986 0.000278289 0.000368029 6 C : 0.000032578 0.000267800 0.000061059 7 C : 0.000046868 -0.000099108 0.000035032 8 C : -0.000118900 0.000136606 -0.000007505 9 C : -0.000042975 -0.000250187 -0.000035125 10 C : -0.000118218 -0.000152490 -0.000046817 11 C : 0.000080157 0.000108036 0.000055884 12 C : 0.000010295 0.000128866 0.000006329 13 C : 0.000030836 0.000099788 0.000084862 14 C : 0.000302780 0.000341899 -0.000154616 15 H : -0.000169958 -0.000055700 -0.000004402 16 H : 0.000018964 -0.000102084 0.000018582 17 H : -0.000037223 -0.000055117 0.000013949 18 H : -0.000030135 -0.000003635 -0.000002551 19 H : -0.000019209 0.000048701 0.000055139 20 H : 0.000140685 0.000089543 0.000032693 21 H : -0.000076995 0.000068526 0.000007306 22 H : -0.000042753 0.000071234 0.000027209 23 N : -0.000493107 -0.000322247 -0.000049186 24 C : -0.000103167 0.000194735 -0.000112415 25 H : -0.000059975 0.000058926 0.000324143 26 H : 0.000009259 -0.000094307 -0.000129219 27 H : 0.000294290 -0.000093752 -0.000034219 Difference to translation invariance: : -0.0004823513 0.0004877979 0.0006515441 Norm of the cartesian gradient ... 0.0017666610 RMS gradient ... 0.0001962957 MAX gradient ... 0.0008027211 ------- TIMINGS ------- Total SCF gradient time ... 22.714 sec One electron gradient .... 0.261 sec ( 1.2%) Prescreening matrices .... 0.269 sec ( 1.2%) RI-J Coulomb gradient .... 2.035 sec ( 9.0%) COSX gradient .... 12.363 sec ( 54.4%) XC gradient .... 5.152 sec ( 22.7%) CPCM gradient .... 1.948 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.927 sec ( 8.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 27 Number of internal coordinates .... 147 Current Energy .... -594.366502269 Eh Current gradient norm .... 0.001766661 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 .... 0.995601511 Lowest eigenvalues of augmented Hessian: -0.000057919 0.005360237 0.016359126 0.020320159 0.020867794 Length of the computed step .... 0.094102927 The final length of the internal step .... 0.094102927 Converting the step to cartesian space: Initial RMS(Int)= 0.0077614786 Transforming coordinates: Iter 0: RMS(Cart)= 0.0168094800 RMS(Int)= 0.8968869226 Iter 1: RMS(Cart)= 0.0002376031 RMS(Int)= 0.0001673346 Iter 2: RMS(Cart)= 0.0000082229 RMS(Int)= 0.0000045188 Iter 3: RMS(Cart)= 0.0000002895 RMS(Int)= 0.0000002072 Iter 4: RMS(Cart)= 0.0000000102 RMS(Int)= 0.0000000056 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000363927 0.0000050000 NO RMS gradient 0.0001116506 0.0001000000 NO MAX gradient 0.0004782660 0.0003000000 NO RMS step 0.0077614786 0.0020000000 NO MAX step 0.0374594138 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.16 Max(Dihed) 2.15 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) 1.0846 0.000094 -0.0002 1.0844 2. B(C 2,C 0) 1.4005 -0.000037 0.0006 1.4011 3. B(C 3,C 0) 1.4017 -0.000059 0.0005 1.4022 4. B(C 4,C 2) 1.4222 0.000133 -0.0003 1.4219 5. B(C 5,C 4) 1.3930 -0.000060 0.0003 1.3932 6. B(C 6,C 5) 1.3870 0.000123 -0.0003 1.3867 7. B(C 7,C 6) 1.3894 0.000044 -0.0001 1.3893 8. B(C 8,C 7) 1.3767 0.000069 -0.0001 1.3766 9. B(C 8,C 2) 1.4070 0.000031 -0.0002 1.4068 10. B(C 9,C 3) 1.4064 0.000051 -0.0003 1.4062 11. B(C 10,C 9) 1.3763 0.000040 0.0000 1.3763 12. B(C 11,C 10) 1.3896 0.000119 -0.0002 1.3894 13. B(C 12,C 11) 1.3865 0.000005 -0.0001 1.3864 14. B(C 13,C 12) 1.3939 -0.000153 0.0002 1.3941 15. B(C 13,C 3) 1.4234 0.000193 -0.0005 1.4228 16. B(H 14,C 5) 1.0806 -0.000058 0.0000 1.0806 17. B(H 15,C 6) 1.0835 0.000002 -0.0000 1.0835 18. B(H 16,C 7) 1.0836 0.000014 -0.0000 1.0836 19. B(H 17,C 8) 1.0850 -0.000011 0.0000 1.0850 20. B(H 18,C 11) 1.0835 -0.000000 0.0000 1.0835 21. B(H 19,C 12) 1.0807 0.000051 -0.0001 1.0806 22. B(H 20,C 9) 1.0850 -0.000012 0.0000 1.0850 23. B(H 21,C 10) 1.0838 0.000013 -0.0000 1.0837 24. B(N 22,C 13) 1.3837 -0.000478 0.0003 1.3840 25. B(N 22,C 4) 1.3837 -0.000117 0.0001 1.3839 26. B(C 23,N 22) 1.4430 0.000023 -0.0002 1.4428 27. B(H 24,C 23) 1.0847 -0.000053 0.0002 1.0850 28. B(H 25,C 23) 1.0881 0.000077 -0.0006 1.0875 29. B(H 26,C 23) 1.0935 -0.000062 0.0000 1.0935 30. A(C 2,C 0,C 3) 120.95 0.000302 -0.13 120.83 31. A(H 1,C 0,C 3) 119.42 -0.000131 -0.04 119.38 32. A(H 1,C 0,C 2) 119.52 -0.000181 -0.02 119.50 33. A(C 0,C 2,C 4) 118.96 -0.000316 0.11 119.08 34. A(C 4,C 2,C 8) 118.43 0.000039 -0.00 118.43 35. A(C 0,C 2,C 8) 122.61 0.000277 -0.11 122.50 36. A(C 0,C 3,C 9) 122.31 0.000221 -0.07 122.24 37. A(C 0,C 3,C 13) 119.24 -0.000218 0.08 119.32 38. A(C 9,C 3,C 13) 118.45 -0.000002 -0.00 118.45 39. A(C 2,C 4,C 5) 119.22 0.000117 -0.05 119.17 40. A(C 5,C 4,N 22) 121.65 -0.000164 0.04 121.69 41. A(C 2,C 4,N 22) 119.13 0.000048 0.03 119.15 42. A(C 4,C 5,C 6) 120.75 -0.000128 0.04 120.79 43. A(C 4,C 5,H 14) 120.52 -0.000113 0.03 120.55 44. A(C 6,C 5,H 14) 118.73 0.000241 -0.08 118.65 45. A(C 5,C 6,C 7) 120.51 -0.000000 0.00 120.52 46. A(C 7,C 6,H 15) 120.32 -0.000066 0.02 120.34 47. A(C 5,C 6,H 15) 119.16 0.000067 -0.02 119.14 48. A(C 6,C 7,H 16) 120.30 -0.000069 0.03 120.33 49. A(C 6,C 7,C 8) 119.54 0.000150 -0.06 119.49 50. A(C 8,C 7,H 16) 120.15 -0.000082 0.03 120.18 51. A(C 7,C 8,H 17) 120.45 0.000061 -0.02 120.42 52. A(C 2,C 8,H 17) 118.05 0.000117 -0.04 118.01 53. A(C 2,C 8,C 7) 121.50 -0.000178 0.06 121.56 54. A(C 3,C 9,C 10) 121.58 -0.000166 0.05 121.62 55. A(C 10,C 9,H 20) 120.40 0.000058 -0.02 120.38 56. A(C 3,C 9,H 20) 118.02 0.000108 -0.03 117.99 57. A(C 9,C 10,C 11) 119.50 0.000124 -0.04 119.46 58. A(C 11,C 10,H 21) 120.30 -0.000056 0.02 120.32 59. A(C 9,C 10,H 21) 120.19 -0.000068 0.03 120.22 60. A(C 10,C 11,C 12) 120.51 0.000010 -0.00 120.51 61. A(C 12,C 11,H 18) 119.15 0.000031 -0.02 119.13 62. A(C 10,C 11,H 18) 120.34 -0.000042 0.02 120.35 63. A(C 13,C 12,H 19) 120.66 -0.000077 0.01 120.67 64. A(C 11,C 12,H 19) 118.51 0.000175 -0.04 118.46 65. A(C 11,C 12,C 13) 120.83 -0.000098 0.03 120.85 66. A(C 12,C 13,N 22) 122.14 -0.000135 -0.05 122.09 67. A(C 3,C 13,N 22) 118.78 0.000002 0.07 118.85 68. A(C 3,C 13,C 12) 119.08 0.000132 -0.03 119.05 69. A(C 13,N 22,C 23) 119.75 0.000145 -0.14 119.61 70. A(C 4,N 22,C 23) 118.23 -0.000315 0.16 118.40 71. A(C 4,N 22,C 13) 121.98 0.000169 -0.02 121.97 72. A(H 25,C 23,H 26) 108.70 0.000025 0.05 108.76 73. A(H 24,C 23,H 26) 108.90 0.000023 -0.01 108.89 74. A(N 22,C 23,H 26) 112.20 -0.000065 0.03 112.23 75. A(H 24,C 23,H 25) 107.57 0.000115 -0.09 107.47 76. A(N 22,C 23,H 25) 109.44 -0.000149 0.08 109.52 77. A(N 22,C 23,H 24) 109.91 0.000058 -0.06 109.85 78. D(C 4,C 2,C 0,C 3) -3.91 -0.000068 0.33 -3.58 79. D(C 4,C 2,C 0,H 1) 179.87 0.000119 0.46 180.33 80. D(C 8,C 2,C 0,H 1) -0.41 0.000142 0.48 0.07 81. D(C 8,C 2,C 0,C 3) 175.81 -0.000045 0.35 176.16 82. D(C 13,C 3,C 0,H 1) -179.75 -0.000133 -0.38 -180.12 83. D(C 9,C 3,C 0,C 2) -175.50 0.000044 -0.36 -175.86 84. D(C 9,C 3,C 0,H 1) 0.72 -0.000145 -0.49 0.23 85. D(C 13,C 3,C 0,C 2) 4.04 0.000056 -0.24 3.79 86. D(N 22,C 4,C 2,C 8) 176.95 -0.000004 0.09 177.03 87. D(N 22,C 4,C 2,C 0) -3.32 0.000018 0.10 -3.22 88. D(C 5,C 4,C 2,C 0) 177.34 0.000012 -0.10 177.24 89. D(C 5,C 4,C 2,C 8) -2.39 -0.000011 -0.11 -2.51 90. D(C 6,C 5,C 4,N 22) -177.31 -0.000014 -0.06 -177.37 91. D(C 6,C 5,C 4,C 2) 2.01 -0.000006 0.14 2.15 92. D(H 14,C 5,C 4,C 2) -177.36 -0.000003 0.22 -177.15 93. D(H 14,C 5,C 4,N 22) 3.32 -0.000011 0.01 3.33 94. D(H 15,C 6,C 5,H 14) -0.66 0.000002 -0.10 -0.77 95. D(H 15,C 6,C 5,C 4) 179.96 0.000007 -0.03 179.92 96. D(C 7,C 6,C 5,H 14) 179.07 0.000008 -0.15 178.92 97. D(C 7,C 6,C 5,C 4) -0.31 0.000013 -0.08 -0.39 98. D(H 16,C 7,C 6,H 15) -0.69 0.000000 -0.07 -0.76 99. D(H 16,C 7,C 6,C 5) 179.59 -0.000007 -0.03 179.56 100. D(C 8,C 7,C 6,H 15) 178.75 -0.000000 -0.06 178.69 101. D(C 8,C 7,C 6,C 5) -0.98 -0.000007 -0.01 -0.99 102. D(C 2,C 8,C 7,H 16) 179.97 -0.000007 0.05 180.02 103. D(C 2,C 8,C 7,C 6) 0.54 -0.000007 0.03 0.58 104. D(H 17,C 8,C 2,C 4) -179.17 0.000015 0.03 -179.14 105. D(H 17,C 8,C 2,C 0) 1.10 -0.000007 0.01 1.12 106. D(H 17,C 8,C 7,C 6) -179.14 -0.000009 0.03 -179.10 107. D(C 7,C 8,C 2,C 4) 1.14 0.000013 0.03 1.17 108. D(C 7,C 8,C 2,C 0) -178.58 -0.000009 0.01 -178.57 109. D(H 17,C 8,C 7,H 16) 0.30 -0.000010 0.05 0.35 110. D(H 20,C 9,C 3,C 13) 179.35 -0.000019 0.01 179.35 111. D(H 20,C 9,C 3,C 0) -1.11 -0.000007 0.12 -1.00 112. D(C 10,C 9,C 3,C 13) -0.99 -0.000022 0.05 -0.94 113. D(C 10,C 9,C 3,C 0) 178.55 -0.000010 0.17 178.72 114. D(H 21,C 10,C 9,H 20) -0.38 0.000002 -0.01 -0.39 115. D(H 21,C 10,C 9,C 3) 179.96 0.000004 -0.06 179.90 116. D(C 11,C 10,C 9,H 20) 178.95 0.000008 0.05 179.00 117. D(C 11,C 10,C 9,C 3) -0.70 0.000011 0.00 -0.70 118. D(H 18,C 11,C 10,H 21) 0.78 0.000011 0.02 0.80 119. D(H 18,C 11,C 10,C 9) -178.56 0.000004 -0.03 -178.59 120. D(C 12,C 11,C 10,H 21) -179.74 0.000011 0.03 -179.72 121. D(C 12,C 11,C 10,C 9) 0.92 0.000005 -0.03 0.89 122. D(H 19,C 12,C 11,H 18) 1.05 -0.000006 0.04 1.09 123. D(H 19,C 12,C 11,C 10) -178.44 -0.000006 0.03 -178.40 124. D(C 13,C 12,C 11,H 18) -179.91 -0.000005 0.01 -179.90 125. D(C 13,C 12,C 11,C 10) 0.61 -0.000005 0.00 0.61 126. D(N 22,C 13,C 12,H 19) -3.45 -0.000014 0.12 -3.34 127. D(C 3,C 13,C 12,H 19) 176.72 -0.000005 0.02 176.74 128. D(C 3,C 13,C 12,C 11) -2.30 -0.000009 0.05 -2.25 129. D(N 22,C 13,C 3,C 9) -177.37 0.000034 -0.17 -177.54 130. D(N 22,C 13,C 3,C 0) 3.08 0.000021 -0.28 2.80 131. D(N 22,C 13,C 12,C 11) 177.52 -0.000018 0.15 177.68 132. D(C 12,C 13,C 3,C 9) 2.46 0.000025 -0.08 2.38 133. D(C 12,C 13,C 3,C 0) -177.09 0.000012 -0.19 -177.28 134. D(C 4,N 22,C 13,C 12) 169.57 -0.000073 0.63 170.20 135. D(C 4,N 22,C 13,C 3) -10.60 -0.000081 0.73 -9.87 136. D(C 23,N 22,C 4,C 5) 8.07 0.000045 -0.31 7.75 137. D(C 23,N 22,C 4,C 2) -171.25 0.000036 -0.52 -171.77 138. D(C 13,N 22,C 4,C 5) -169.93 0.000079 -0.44 -170.36 139. D(C 23,N 22,C 13,C 3) 171.43 -0.000037 0.60 172.03 140. D(C 13,N 22,C 4,C 2) 10.75 0.000070 -0.64 10.11 141. D(C 23,N 22,C 13,C 12) -8.40 -0.000029 0.50 -7.89 142. D(H 26,C 23,N 22,C 13) 95.84 0.000260 -2.03 93.81 143. D(H 26,C 23,N 22,C 4) -82.20 0.000292 -2.15 -84.35 144. D(H 25,C 23,N 22,C 13) -143.41 0.000148 -1.89 -145.30 145. D(H 25,C 23,N 22,C 4) 38.55 0.000180 -2.00 36.54 146. D(H 24,C 23,N 22,C 13) -25.49 0.000233 -1.99 -27.48 147. D(H 24,C 23,N 22,C 4) 156.47 0.000266 -2.11 154.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.023122 0.239470 -0.070583 H -0.083181 -0.839306 -0.041132 C 1.302986 0.809059 -0.051105 C -1.123371 1.046236 -0.045295 C 1.429276 2.224991 -0.082800 C 2.698049 2.795359 -0.005077 C 3.831678 1.999095 0.057403 C 3.722227 0.614105 0.051766 C 2.475133 0.033120 0.004221 C -2.419804 0.505907 0.022157 C -3.535258 1.310626 0.072544 C -3.382202 2.691591 0.071498 C -2.119492 3.259847 0.001687 C -0.979762 2.461333 -0.081438 H 2.817061 3.869151 0.019101 H 4.805291 2.470960 0.115984 H 4.610443 -0.005183 0.093535 H 2.371384 -1.046843 0.013808 H -4.249067 3.338554 0.133724 H -2.037169 4.336924 0.029527 H -2.521154 -0.574260 0.038522 H -4.523993 0.869769 0.122592 N 0.289282 3.000895 -0.199782 C 0.443674 4.419663 -0.411505 H -0.431209 4.813994 -0.917687 H 1.301903 4.599851 -1.054571 H 0.586035 4.964704 0.525784 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.043693 0.452533 -0.133383 1 H 1.0000 0 1.008 -0.157190 -1.586059 -0.077728 2 C 6.0000 0 12.011 2.462287 1.528900 -0.096574 3 C 6.0000 0 12.011 -2.122864 1.977099 -0.085594 4 C 6.0000 0 12.011 2.700940 4.204623 -0.156470 5 C 6.0000 0 12.011 5.098574 5.282463 -0.009595 6 C 6.0000 0 12.011 7.240823 3.777741 0.108477 7 C 6.0000 0 12.011 7.033989 1.160490 0.097823 8 C 6.0000 0 12.011 4.677323 0.062589 0.007977 9 C 6.0000 0 12.011 -4.572766 0.956026 0.041870 10 C 6.0000 0 12.011 -6.680670 2.476723 0.137088 11 C 6.0000 0 12.011 -6.391436 5.086370 0.135112 12 C 6.0000 0 12.011 -4.005260 6.160217 0.003189 13 C 6.0000 0 12.011 -1.851482 4.651246 -0.153896 14 H 1.0000 0 1.008 5.323474 7.311635 0.036095 15 H 1.0000 0 1.008 9.080683 4.669437 0.219179 16 H 1.0000 0 1.008 8.712474 -0.009794 0.176756 17 H 1.0000 0 1.008 4.481266 -1.978247 0.026094 18 H 1.0000 0 1.008 -8.029572 6.308952 0.252701 19 H 1.0000 0 1.008 -3.849692 8.195599 0.055798 20 H 1.0000 0 1.008 -4.764291 -1.085194 0.072797 21 H 1.0000 0 1.008 -8.549108 1.643625 0.231666 22 N 7.0000 0 14.007 0.546664 5.670869 -0.377533 23 C 6.0000 0 12.011 0.838422 8.351953 -0.777632 24 H 1.0000 0 1.008 -0.814868 9.097130 -1.734177 25 H 1.0000 0 1.008 2.460240 8.692459 -1.992850 26 H 1.0000 0 1.008 1.107446 9.381931 0.993588 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084401442423 0.00000000 0.00000000 C 1 2 0 1.401022789323 119.57861966 0.00000000 C 1 2 3 1.402125412546 119.45611562 183.86697738 C 3 1 2 1.421905666980 119.05641466 180.33803052 C 5 3 1 1.393250463398 119.16316121 177.24318152 C 6 5 3 1.386743107224 120.78971407 2.15074570 C 7 6 5 1.389319230146 120.51901025 359.60861258 C 8 7 6 1.376607083243 119.48756507 359.00705310 C 4 1 2 1.406144501380 122.25232755 0.22728875 C 10 4 1 1.376353737183 121.62087160 178.71509776 C 11 10 4 1.389421546803 119.45971286 359.29742248 C 12 11 10 1.386443035149 120.51316346 0.89109752 C 13 12 11 1.394101347319 120.85157590 0.60702862 H 6 5 3 1.080637094377 120.55242265 182.85432504 H 7 6 5 1.083517108160 119.13919698 179.92487035 H 8 7 6 1.083600175130 120.33110510 179.56055142 H 9 8 7 1.084977843346 120.42510888 180.89814052 H 12 11 10 1.083460639326 120.35210976 181.40728022 H 13 12 11 1.080577535275 118.46527406 181.59658045 H 10 4 1 1.085034825503 117.99417699 359.00418294 H 11 10 4 1.083723555694 120.21542998 179.90422828 N 5 3 1 1.383943017480 119.14457139 356.78158074 C 23 5 3 1.442763601281 118.39706519 188.22484309 H 24 23 5 1.084959738284 109.85134271 154.36224109 H 24 23 5 1.087454753740 109.52239535 36.53959216 H 24 23 5 1.093548549264 112.22701312 275.64862869 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049221745408 0.00000000 0.00000000 C 1 2 0 2.647549379204 119.57861966 0.00000000 C 1 2 3 2.649633035123 119.45611562 183.86697738 C 3 1 2 2.687012298862 119.05641466 180.33803052 C 5 3 1 2.632861811782 119.16316121 177.24318152 C 6 5 3 2.620564690757 120.78971407 2.15074570 C 7 6 5 2.625432857566 120.51901025 359.60861258 C 8 7 6 2.601410381344 119.48756507 359.00705310 C 4 1 2 2.657228012327 122.25232755 0.22728875 C 10 4 1 2.600931626674 121.62087160 178.71509776 C 11 10 4 2.625626208028 119.45971286 359.29742248 C 12 11 10 2.619997636715 120.51316346 0.89109752 C 13 12 11 2.634469749364 120.85157590 0.60702862 H 6 5 3 2.042108158528 120.55242265 182.85432504 H 7 6 5 2.047550595841 119.13919698 179.92487035 H 8 7 6 2.047707569665 120.33110510 179.56055142 H 9 8 7 2.050310985297 120.42510888 180.89814052 H 12 11 10 2.047443885209 120.35210976 181.40728022 H 13 12 11 2.041995608137 118.46527406 181.59658045 H 10 4 1 2.050418665967 117.99417699 359.00418294 H 11 10 4 2.047940725141 120.21542998 179.90422828 N 5 3 1 2.615273287991 119.14457139 356.78158074 C 23 5 3 2.726428082410 118.39706519 188.22484309 H 24 23 5 2.050276771688 109.85134271 154.36224109 H 24 23 5 2.054991667599 109.52239535 36.53959216 H 24 23 5 2.066507272255 112.22701312 275.64862869 ************************************************************ * 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 ... 5.802e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.039 sec Total time needed ... 0.090 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30974 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30974 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.48 (64.08%) Average number of basis functions per batch ... 360.70 (67.17%) Average number of large shells per batch ... 103.23 (75.64%) Average number of large basis fcns per batch ... 268.55 (74.45%) Maximum spatial batch extension ... 6.43, 18.74, 34.44 au Average spatial batch extension ... 0.30, 0.35, 0.56 au Time for grid setup = 0.155 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11431 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11431 Total number of batches ... 192 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 141.96 (66.65%) Average number of basis functions per batch ... 376.84 (70.18%) Average number of large shells per batch ... 108.08 (76.13%) Average number of large basis fcns per batch ... 282.40 (74.94%) Maximum spatial batch extension ... 4.61, 14.84, 25.07 au Average spatial batch extension ... 0.34, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14409 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14409 Total number of batches ... 240 Average number of points per batch ... 60 Average number of grid points per atom ... 534 Average number of shells per batch ... 140.58 (66.00%) Average number of basis functions per batch ... 373.29 (69.51%) Average number of large shells per batch ... 106.90 (76.04%) Average number of large basis fcns per batch ... 278.84 (74.70%) Maximum spatial batch extension ... 5.01, 16.94, 25.36 au Average spatial batch extension ... 0.34, 0.40, 0.71 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27136 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27136 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.70 (64.65%) Average number of basis functions per batch ... 364.55 (67.89%) Average number of large shells per batch ... 104.91 (76.19%) Average number of large basis fcns per batch ... 274.48 (75.29%) Maximum spatial batch extension ... 6.33, 17.88, 31.94 au Average spatial batch extension ... 0.30, 0.37, 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 = 0.504 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 784 GEPOL Volume ... 1602.4707 GEPOL Surface-area ... 815.1208 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 -594.3676928030 0.000000000000 0.00026864 0.00000599 0.0016597 0.002325150 1 -594.3677617719 -0.000068968827 0.00061936 0.00001139 0.0015005 0.002100520 2 -594.3678745518 -0.000112779937 0.00095794 0.00001817 0.0012002 0.001681428 3 -594.3680034221 -0.000128870266 0.00145366 0.00002732 0.0007199 0.001008689 *** 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 -594.36807599 -0.0000725633 0.000016 0.000016 0.000012 0.000000 *** Restarting incremental Fock matrix formation *** 5 -594.36807601 -0.0000000283 0.000005 0.000026 0.000013 0.000000 6 -594.36807599 0.0000000196 0.000008 0.000013 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118308 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118308 Total number of batches ... 1862 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.43 (59.36%) Average number of basis functions per batch ... 329.34 (61.33%) Average number of large shells per batch ... 93.31 (73.81%) Average number of large basis fcns per batch ... 238.89 (72.54%) Maximum spatial batch extension ... 5.72, 16.26, 16.36 au Average spatial batch extension ... 0.21, 0.22, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001541956 Integrated number of electrons ... 102.999917995 Previous integrated no of electrons ... 103.019370283 Old exchange energy = -9.704520141 Eh New exchange energy = -9.704512082 Eh Exchange energy change after final integration = 0.000008059 Eh Total energy after final integration = -594.366525986 Eh Final COS-X integration done in = 12.272 sec Total Energy : -594.36652599 Eh -16173.53542 eV Last Energy change ... -7.1947e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760927 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010927 Total SCF time: 0 days 0 hours 1 min 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366525985978 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000113377 -0.000182788 -0.000796735 2 H : -0.000058138 0.000037935 0.000507178 3 C : 0.000444202 0.000014293 0.000333660 4 C : -0.000425403 0.000150916 0.000339154 5 C : -0.000111868 -0.000102328 0.000121009 6 C : 0.000162146 0.000138700 -0.000023516 7 C : -0.000087067 -0.000089255 -0.000009488 8 C : -0.000033183 0.000128961 0.000045713 9 C : -0.000271527 0.000027324 -0.000082627 10 C : 0.000143198 0.000089875 -0.000067885 11 C : -0.000015110 0.000125259 0.000084930 12 C : 0.000099898 0.000055100 -0.000014621 13 C : -0.000147568 0.000010832 0.000018954 14 C : 0.000121583 -0.000097625 -0.000288364 15 H : -0.000132160 0.000010966 -0.000002309 16 H : 0.000004407 -0.000089627 0.000020857 17 H : -0.000036860 -0.000044199 -0.000017442 18 H : -0.000037375 -0.000001821 -0.000003966 19 H : -0.000008505 0.000058070 0.000058319 20 H : 0.000026004 0.000015678 0.000070133 21 H : -0.000063032 0.000067021 0.000006608 22 H : -0.000040654 0.000096293 -0.000006043 23 N : -0.000287089 0.000081555 0.000122678 24 C : 0.000056902 0.000031213 -0.000058912 25 H : 0.000087704 -0.000004889 0.000273400 26 H : 0.000032296 -0.000070788 -0.000045107 27 H : 0.000172525 -0.000011194 -0.000005523 Difference to translation invariance: : -0.0005180548 0.0004454785 0.0005800537 Norm of the cartesian gradient ... 0.0015053258 RMS gradient ... 0.0001672584 MAX gradient ... 0.0007967350 ------- TIMINGS ------- Total SCF gradient time ... 22.690 sec One electron gradient .... 0.258 sec ( 1.1%) Prescreening matrices .... 0.268 sec ( 1.2%) RI-J Coulomb gradient .... 2.026 sec ( 8.9%) COSX gradient .... 12.316 sec ( 54.3%) XC gradient .... 5.217 sec ( 23.0%) CPCM gradient .... 1.956 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.935 sec ( 8.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 27 Number of internal coordinates .... 147 Current Energy .... -594.366525986 Eh Current gradient norm .... 0.001505326 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 .... 0.996759044 Lowest eigenvalues of augmented Hessian: -0.000035486 0.003606903 0.016371256 0.018917209 0.021017300 Length of the computed step .... 0.080706635 The final length of the internal step .... 0.080706635 Converting the step to cartesian space: Initial RMS(Int)= 0.0066565711 Transforming coordinates: Iter 0: RMS(Cart)= 0.0127777734 RMS(Int)= 0.5177746610 Iter 1: RMS(Cart)= 0.0001846259 RMS(Int)= 0.0001317572 Iter 2: RMS(Cart)= 0.0000057069 RMS(Int)= 0.0000031260 Iter 3: RMS(Cart)= 0.0000001780 RMS(Int)= 0.0000001283 Iter 4: RMS(Cart)= 0.0000000056 RMS(Int)= 0.0000000031 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000237166 0.0000050000 NO RMS gradient 0.0000989629 0.0001000000 YES MAX gradient 0.0005350533 0.0003000000 NO RMS step 0.0066565711 0.0020000000 NO MAX step 0.0331955147 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.26 Max(Dihed) 1.90 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) 1.0844 -0.000004 -0.0001 1.0843 2. B(C 2,C 0) 1.4010 0.000271 0.0001 1.4011 3. B(C 3,C 0) 1.4021 0.000256 0.0001 1.4022 4. B(C 4,C 2) 1.4219 -0.000122 -0.0000 1.4219 5. B(C 5,C 4) 1.3933 0.000008 0.0002 1.3935 6. B(C 6,C 5) 1.3867 -0.000054 -0.0002 1.3866 7. B(C 7,C 6) 1.3893 -0.000066 0.0000 1.3893 8. B(C 8,C 7) 1.3766 0.000083 -0.0001 1.3765 9. B(C 8,C 2) 1.4068 -0.000210 0.0000 1.4068 10. B(C 9,C 3) 1.4061 -0.000182 -0.0000 1.4061 11. B(C 10,C 9) 1.3764 0.000004 0.0001 1.3764 12. B(C 11,C 10) 1.3894 -0.000075 0.0000 1.3894 13. B(C 12,C 11) 1.3864 -0.000122 0.0001 1.3865 14. B(C 13,C 12) 1.3941 0.000007 0.0000 1.3941 15. B(C 13,C 3) 1.4228 -0.000019 -0.0004 1.4224 16. B(H 14,C 5) 1.0806 0.000014 -0.0001 1.0806 17. B(H 15,C 6) 1.0835 -0.000004 0.0000 1.0835 18. B(H 16,C 7) 1.0836 0.000007 -0.0000 1.0836 19. B(H 17,C 8) 1.0850 -0.000013 0.0000 1.0850 20. B(H 18,C 11) 1.0835 -0.000003 0.0000 1.0835 21. B(H 19,C 12) 1.0806 -0.000028 0.0001 1.0806 22. B(H 20,C 9) 1.0850 -0.000014 0.0000 1.0851 23. B(H 21,C 10) 1.0837 -0.000003 -0.0000 1.0837 24. B(N 22,C 13) 1.3841 -0.000059 -0.0000 1.3840 25. B(N 22,C 4) 1.3839 -0.000175 0.0004 1.3843 26. B(C 23,N 22) 1.4428 -0.000086 -0.0000 1.4427 27. B(H 24,C 23) 1.0850 -0.000185 0.0006 1.0856 28. B(H 25,C 23) 1.0875 0.000042 -0.0005 1.0869 29. B(H 26,C 23) 1.0935 -0.000015 -0.0000 1.0935 30. A(C 2,C 0,C 3) 120.85 -0.000035 -0.08 120.77 31. A(H 1,C 0,C 3) 119.46 0.000007 0.01 119.46 32. A(H 1,C 0,C 2) 119.58 0.000015 0.02 119.59 33. A(C 0,C 2,C 4) 119.06 -0.000127 0.08 119.14 34. A(C 4,C 2,C 8) 118.43 -0.000027 0.01 118.44 35. A(C 0,C 2,C 8) 122.51 0.000154 -0.09 122.42 36. A(C 0,C 3,C 9) 122.25 0.000012 -0.03 122.22 37. A(C 0,C 3,C 13) 119.29 -0.000036 0.04 119.33 38. A(C 9,C 3,C 13) 118.45 0.000025 -0.01 118.45 39. A(C 2,C 4,C 5) 119.16 0.000138 -0.06 119.10 40. A(C 5,C 4,N 22) 121.69 -0.000284 0.08 121.77 41. A(C 2,C 4,N 22) 119.14 0.000146 -0.03 119.12 42. A(C 4,C 5,C 6) 120.79 -0.000105 0.05 120.84 43. A(C 4,C 5,H 14) 120.55 -0.000092 0.04 120.59 44. A(C 6,C 5,H 14) 118.65 0.000196 -0.09 118.57 45. A(C 5,C 6,C 7) 120.52 -0.000033 0.01 120.53 46. A(C 7,C 6,H 15) 120.34 -0.000033 0.02 120.36 47. A(C 5,C 6,H 15) 119.14 0.000065 -0.03 119.11 48. A(C 6,C 7,H 16) 120.33 -0.000039 0.02 120.36 49. A(C 6,C 7,C 8) 119.49 0.000072 -0.05 119.44 50. A(C 8,C 7,H 16) 120.18 -0.000033 0.03 120.20 51. A(C 7,C 8,H 17) 120.43 0.000002 -0.01 120.41 52. A(C 2,C 8,H 17) 118.01 0.000044 -0.03 117.98 53. A(C 2,C 8,C 7) 121.56 -0.000046 0.05 121.61 54. A(C 3,C 9,C 10) 121.62 -0.000009 0.03 121.65 55. A(C 10,C 9,H 20) 120.38 -0.000006 -0.01 120.38 56. A(C 3,C 9,H 20) 117.99 0.000015 -0.02 117.97 57. A(C 9,C 10,C 11) 119.46 0.000008 -0.03 119.43 58. A(C 11,C 10,H 21) 120.32 -0.000021 0.01 120.34 59. A(C 9,C 10,H 21) 120.22 0.000014 0.01 120.23 60. A(C 10,C 11,C 12) 120.51 0.000005 -0.00 120.51 61. A(C 12,C 11,H 18) 119.13 0.000018 -0.01 119.12 62. A(C 10,C 11,H 18) 120.35 -0.000022 0.02 120.37 63. A(C 13,C 12,H 19) 120.68 -0.000013 0.01 120.69 64. A(C 11,C 12,H 19) 118.47 0.000015 -0.02 118.45 65. A(C 11,C 12,C 13) 120.85 -0.000003 0.01 120.86 66. A(C 12,C 13,N 22) 122.10 0.000039 -0.04 122.06 67. A(C 3,C 13,N 22) 118.84 -0.000012 0.05 118.90 68. A(C 3,C 13,C 12) 119.05 -0.000027 0.01 119.06 69. A(C 13,N 22,C 23) 119.61 0.000465 -0.21 119.40 70. A(C 4,N 22,C 23) 118.40 -0.000535 0.26 118.66 71. A(C 4,N 22,C 13) 121.97 0.000070 -0.05 121.92 72. A(H 25,C 23,H 26) 108.76 0.000003 0.05 108.80 73. A(H 24,C 23,H 26) 108.89 -0.000013 -0.01 108.87 74. A(N 22,C 23,H 26) 112.23 0.000003 0.02 112.25 75. A(H 24,C 23,H 25) 107.47 0.000086 -0.08 107.39 76. A(N 22,C 23,H 25) 109.52 -0.000118 0.09 109.61 77. A(N 22,C 23,H 24) 109.85 0.000044 -0.07 109.78 78. D(C 4,C 2,C 0,C 3) -3.58 -0.000028 0.09 -3.50 79. D(C 4,C 2,C 0,H 1) -179.66 0.000196 -0.28 -179.94 80. D(C 8,C 2,C 0,H 1) 0.08 0.000238 -0.37 -0.30 81. D(C 8,C 2,C 0,C 3) 176.16 0.000013 -0.01 176.15 82. D(C 13,C 3,C 0,H 1) 179.88 -0.000204 0.35 180.22 83. D(C 9,C 3,C 0,C 2) -175.86 -0.000007 -0.04 -175.90 84. D(C 9,C 3,C 0,H 1) 0.23 -0.000231 0.33 0.55 85. D(C 13,C 3,C 0,C 2) 3.80 0.000020 -0.02 3.77 86. D(N 22,C 4,C 2,C 8) 177.03 0.000005 0.08 177.11 87. D(N 22,C 4,C 2,C 0) -3.22 0.000046 -0.01 -3.23 88. D(C 5,C 4,C 2,C 0) 177.24 0.000037 -0.15 177.09 89. D(C 5,C 4,C 2,C 8) -2.51 -0.000004 -0.06 -2.57 90. D(C 6,C 5,C 4,N 22) -177.38 -0.000013 -0.05 -177.42 91. D(C 6,C 5,C 4,C 2) 2.15 -0.000001 0.10 2.25 92. D(H 14,C 5,C 4,C 2) -177.15 -0.000001 0.16 -176.99 93. D(H 14,C 5,C 4,N 22) 3.33 -0.000013 0.01 3.34 94. D(H 15,C 6,C 5,H 14) -0.77 0.000001 -0.08 -0.85 95. D(H 15,C 6,C 5,C 4) 179.92 0.000003 -0.02 179.90 96. D(C 7,C 6,C 5,H 14) 178.92 0.000002 -0.13 178.79 97. D(C 7,C 6,C 5,C 4) -0.39 0.000003 -0.07 -0.46 98. D(H 16,C 7,C 6,H 15) -0.76 -0.000018 0.00 -0.76 99. D(H 16,C 7,C 6,C 5) 179.56 -0.000019 0.04 179.61 100. D(C 8,C 7,C 6,H 15) 178.69 0.000003 -0.05 178.64 101. D(C 8,C 7,C 6,C 5) -0.99 0.000002 -0.01 -1.00 102. D(C 2,C 8,C 7,H 16) -179.98 0.000015 -0.00 -179.98 103. D(C 2,C 8,C 7,C 6) 0.58 -0.000005 0.05 0.63 104. D(H 17,C 8,C 2,C 4) -179.14 0.000023 -0.05 -179.19 105. D(H 17,C 8,C 2,C 0) 1.12 -0.000018 0.05 1.16 106. D(H 17,C 8,C 7,C 6) -179.10 -0.000025 0.08 -179.02 107. D(C 7,C 8,C 2,C 4) 1.17 0.000004 -0.01 1.16 108. D(C 7,C 8,C 2,C 0) -178.57 -0.000037 0.08 -178.49 109. D(H 17,C 8,C 7,H 16) 0.35 -0.000004 0.03 0.38 110. D(H 20,C 9,C 3,C 13) 179.35 -0.000031 0.10 179.45 111. D(H 20,C 9,C 3,C 0) -1.00 -0.000004 0.12 -0.88 112. D(C 10,C 9,C 3,C 13) -0.94 -0.000020 0.12 -0.82 113. D(C 10,C 9,C 3,C 0) 178.72 0.000006 0.14 178.85 114. D(H 21,C 10,C 9,H 20) -0.39 -0.000003 0.02 -0.38 115. D(H 21,C 10,C 9,C 3) 179.90 -0.000015 -0.01 179.90 116. D(C 11,C 10,C 9,H 20) 179.00 0.000006 0.04 179.05 117. D(C 11,C 10,C 9,C 3) -0.70 -0.000005 0.02 -0.68 118. D(H 18,C 11,C 10,H 21) 0.80 0.000031 -0.08 0.72 119. D(H 18,C 11,C 10,C 9) -178.59 0.000021 -0.10 -178.70 120. D(C 12,C 11,C 10,H 21) -179.72 0.000021 -0.04 -179.76 121. D(C 12,C 11,C 10,C 9) 0.89 0.000011 -0.07 0.82 122. D(H 19,C 12,C 11,H 18) 1.09 0.000012 -0.02 1.06 123. D(H 19,C 12,C 11,C 10) -178.40 0.000022 -0.06 -178.46 124. D(C 13,C 12,C 11,H 18) -179.90 -0.000002 0.01 -179.89 125. D(C 13,C 12,C 11,C 10) 0.61 0.000008 -0.02 0.59 126. D(N 22,C 13,C 12,H 19) -3.34 0.000003 0.08 -3.26 127. D(C 3,C 13,C 12,H 19) 176.74 -0.000046 0.20 176.94 128. D(C 3,C 13,C 12,C 11) -2.25 -0.000032 0.16 -2.09 129. D(N 22,C 13,C 3,C 9) -177.54 -0.000010 -0.10 -177.64 130. D(N 22,C 13,C 3,C 0) 2.80 -0.000035 -0.12 2.68 131. D(N 22,C 13,C 12,C 11) 177.67 0.000017 0.05 177.72 132. D(C 12,C 13,C 3,C 9) 2.38 0.000037 -0.21 2.18 133. D(C 12,C 13,C 3,C 0) -177.28 0.000012 -0.23 -177.51 134. D(C 4,N 22,C 13,C 12) 170.20 0.000000 0.33 170.53 135. D(C 4,N 22,C 13,C 3) -9.87 0.000049 0.21 -9.66 136. D(C 23,N 22,C 4,C 5) 7.75 -0.000028 0.02 7.77 137. D(C 23,N 22,C 4,C 2) -171.78 -0.000039 -0.13 -171.90 138. D(C 13,N 22,C 4,C 5) -170.37 -0.000034 -0.01 -170.37 139. D(C 23,N 22,C 13,C 3) 172.03 0.000061 0.16 172.19 140. D(C 13,N 22,C 4,C 2) 10.11 -0.000045 -0.15 9.96 141. D(C 23,N 22,C 13,C 12) -7.89 0.000013 0.28 -7.61 142. D(H 26,C 23,N 22,C 13) 93.81 0.000153 -1.87 91.94 143. D(H 26,C 23,N 22,C 4) -84.35 0.000154 -1.90 -86.25 144. D(H 25,C 23,N 22,C 13) -145.30 0.000077 -1.74 -147.03 145. D(H 25,C 23,N 22,C 4) 36.54 0.000078 -1.77 34.77 146. D(H 24,C 23,N 22,C 13) -27.47 0.000136 -1.82 -29.30 147. D(H 24,C 23,N 22,C 4) 154.36 0.000138 -1.86 152.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.023822 0.239229 -0.068913 H -0.082639 -0.839501 -0.043913 C 1.303464 0.809522 -0.052463 C -1.122064 1.046827 -0.042670 C 1.430752 2.225311 -0.084333 C 2.700708 2.793509 -0.006332 C 3.833532 1.996224 0.054468 C 3.722979 0.611311 0.048238 C 2.474979 0.032493 0.001962 C -2.418520 0.506884 0.026909 C -3.534276 1.311377 0.075393 C -3.381059 2.692313 0.069771 C -2.118166 3.260190 -0.001165 C -0.978287 2.461445 -0.080423 H 2.822232 3.866871 0.020428 H 4.807384 2.467630 0.112885 H 4.610421 -0.009065 0.089412 H 2.369634 -1.047338 0.012459 H -4.247740 3.339838 0.128743 H -2.036142 4.337468 0.022217 H -2.519647 -0.573287 0.046115 H -4.522921 0.870544 0.127023 N 0.290420 3.001915 -0.198734 C 0.438569 4.421644 -0.408171 H -0.425119 4.806500 -0.941503 H 1.312548 4.609962 -1.026349 H 0.547015 4.969794 0.531825 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.045018 0.452078 -0.130226 1 H 1.0000 0 1.008 -0.156165 -1.586427 -0.082983 2 C 6.0000 0 12.011 2.463191 1.529775 -0.099141 3 C 6.0000 0 12.011 -2.120393 1.978217 -0.080635 4 C 6.0000 0 12.011 2.703730 4.205227 -0.159366 5 C 6.0000 0 12.011 5.103599 5.278967 -0.011966 6 C 6.0000 0 12.011 7.244326 3.772316 0.102930 7 C 6.0000 0 12.011 7.035411 1.155210 0.091157 8 C 6.0000 0 12.011 4.677032 0.061404 0.003709 9 C 6.0000 0 12.011 -4.570341 0.957872 0.050851 10 C 6.0000 0 12.011 -6.678813 2.478144 0.142473 11 C 6.0000 0 12.011 -6.389276 5.087735 0.131847 12 C 6.0000 0 12.011 -4.002753 6.160866 -0.002201 13 C 6.0000 0 12.011 -1.848694 4.651457 -0.151978 14 H 1.0000 0 1.008 5.333245 7.307327 0.038603 15 H 1.0000 0 1.008 9.084640 4.663145 0.213322 16 H 1.0000 0 1.008 8.712433 -0.017131 0.168965 17 H 1.0000 0 1.008 4.477960 -1.979182 0.023544 18 H 1.0000 0 1.008 -8.027066 6.311379 0.243288 19 H 1.0000 0 1.008 -3.847751 8.196626 0.041985 20 H 1.0000 0 1.008 -4.761443 -1.083356 0.087144 21 H 1.0000 0 1.008 -8.547082 1.645090 0.240038 22 N 7.0000 0 14.007 0.548814 5.672798 -0.375553 23 C 6.0000 0 12.011 0.828775 8.355697 -0.771332 24 H 1.0000 0 1.008 -0.803358 9.082968 -1.779182 25 H 1.0000 0 1.008 2.480356 8.711565 -1.939519 26 H 1.0000 0 1.008 1.033709 9.391549 1.005004 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084258938559 0.00000000 0.00000000 C 1 2 0 1.401066868137 119.62848551 0.00000000 C 1 2 3 1.402126298993 119.49636687 183.50605162 C 3 1 2 1.421856035226 119.13083559 180.05731138 C 5 3 1 1.393456885286 119.10130363 177.09552180 C 6 5 3 1.386596819310 120.83495610 2.24881891 C 7 6 5 1.389332756584 120.52799612 359.54362110 C 8 7 6 1.376472658216 119.43701213 358.99762331 C 4 1 2 1.406122443844 122.22617187 0.55169252 C 10 4 1 1.376397383535 121.64892569 178.85567107 C 11 10 4 1.389421349700 119.43189916 359.31771721 C 12 11 10 1.386511935240 120.51202463 0.81869683 C 13 12 11 1.394130274946 120.86256148 0.58562363 H 6 5 3 1.080550441849 120.59274070 183.01364279 H 7 6 5 1.083523828105 119.11020965 179.90106494 H 8 7 6 1.083565400483 120.35593133 179.60488406 H 9 8 7 1.085008394938 120.41135487 180.98214080 H 12 11 10 1.083467271883 120.36863748 181.30414130 H 13 12 11 1.080649316272 118.44546624 181.54274972 H 10 4 1 1.085064505726 117.97387913 359.12176666 H 11 10 4 1.083706264476 120.22811576 179.89661932 N 14 13 12 1.384096069308 122.04600340 177.72311706 C 23 14 13 1.442720272481 119.39307910 352.39133920 H 24 23 14 1.085592957810 109.78451304 330.70059370 H 24 23 14 1.086944139063 109.61039167 212.96748197 H 24 23 14 1.093536600082 112.25148692 91.94083472 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.048952452132 0.00000000 0.00000000 C 1 2 0 2.647632676090 119.62848551 0.00000000 C 1 2 3 2.649634710266 119.49636687 183.50605162 C 3 1 2 2.686918508440 119.13083559 180.05731138 C 5 3 1 2.633251892617 119.10130363 177.09552180 C 6 5 3 2.620288246662 120.83495610 2.24881891 C 7 6 5 2.625458418829 120.52799612 359.54362110 C 8 7 6 2.601156354859 119.43701213 358.99762331 C 4 1 2 2.657186329626 122.22617187 0.55169252 C 10 4 1 2.601014106326 121.64892569 178.85567107 C 11 10 4 2.625625835557 119.43189916 359.31771721 C 12 11 10 2.620127839018 120.51202463 0.81869683 C 13 12 11 2.634524414657 120.86256148 0.58562363 H 6 5 3 2.041944408982 120.59274070 183.01364279 H 7 6 5 2.047563294696 119.11020965 179.90106494 H 8 7 6 2.047641855105 120.35593133 179.60488406 H 9 8 7 2.050368719438 120.41135487 180.98214080 H 12 11 10 2.047456418925 120.36863748 181.30414130 H 13 12 11 2.042131254563 118.44546624 181.54274972 H 10 4 1 2.050474753460 117.97387913 359.12176666 H 11 10 4 2.047908049475 120.22811576 179.89661932 N 14 13 12 2.615562514029 122.04600340 177.72311706 C 23 14 13 2.726346202845 119.39307910 352.39133920 H 24 23 14 2.051473383175 109.78451304 330.70059370 H 24 23 14 2.054026745699 109.61039167 212.96748197 H 24 23 14 2.066484691574 112.25148692 91.94083472 ************************************************************ * 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 ... 5.792e-06 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.092 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30980 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30980 Total number of batches ... 498 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.41 (64.04%) Average number of basis functions per batch ... 360.19 (67.07%) Average number of large shells per batch ... 103.12 (75.60%) Average number of large basis fcns per batch ... 268.09 (74.43%) Maximum spatial batch extension ... 6.43, 18.73, 35.67 au Average spatial batch extension ... 0.29, 0.35, 0.57 au Time for grid setup = 0.151 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11432 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11432 Total number of batches ... 192 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 141.96 (66.65%) Average number of basis functions per batch ... 376.92 (70.19%) Average number of large shells per batch ... 108.00 (76.08%) Average number of large basis fcns per batch ... 282.00 (74.82%) Maximum spatial batch extension ... 4.95, 14.84, 24.48 au Average spatial batch extension ... 0.34, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14407 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14407 Total number of batches ... 239 Average number of points per batch ... 60 Average number of grid points per atom ... 534 Average number of shells per batch ... 140.81 (66.11%) Average number of basis functions per batch ... 373.97 (69.64%) Average number of large shells per batch ... 106.81 (75.85%) Average number of large basis fcns per batch ... 278.35 (74.43%) Maximum spatial batch extension ... 5.46, 16.95, 25.36 au Average spatial batch extension ... 0.34, 0.39, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27134 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27134 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.88 (64.73%) Average number of basis functions per batch ... 364.80 (67.93%) Average number of large shells per batch ... 104.95 (76.12%) Average number of large basis fcns per batch ... 274.66 (75.29%) Maximum spatial batch extension ... 5.62, 17.87, 31.94 au Average spatial batch extension ... 0.30, 0.37, 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 = 0.497 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 782 GEPOL Volume ... 1602.7174 GEPOL Surface-area ... 815.4536 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 -594.3678014142 0.000000000000 0.00031846 0.00000525 0.0017157 0.001742525 1 -594.3678425590 -0.000041144856 0.00054613 0.00000975 0.0015512 0.001574930 2 -594.3679099999 -0.000067440817 0.00086694 0.00001562 0.0012406 0.001260051 3 -594.3679868107 -0.000076810846 0.00126651 0.00002342 0.0007440 0.000755875 *** 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 -594.36803001 -0.0000431960 0.000010 0.000010 0.000011 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118318 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118318 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.64 (59.45%) Average number of basis functions per batch ... 330.24 (61.50%) Average number of large shells per batch ... 93.44 (73.79%) Average number of large basis fcns per batch ... 239.06 (72.39%) Maximum spatial batch extension ... 6.43, 16.26, 16.35 au Average spatial batch extension ... 0.21, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.001472268 Integrated number of electrons ... 102.999943177 Previous integrated no of electrons ... 103.019015094 Old exchange energy = -9.704512860 Eh New exchange energy = -9.704505959 Eh Exchange energy change after final integration = 0.000006901 Eh Total energy after final integration = -594.366550854 Eh Final COS-X integration done in = 12.296 sec Total Energy : -594.36655085 Eh -16173.53610 eV Last Energy change ... -1.5466e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760929 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010929 Total SCF time: 0 days 0 hours 0 min 58 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366550854045 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000116731 -0.000634670 -0.000513469 2 H : -0.000074537 0.000091482 0.000322251 3 C : 0.000343169 0.000294152 0.000256679 4 C : -0.000269942 0.000485842 0.000238379 5 C : -0.000089701 -0.000394386 -0.000094473 6 C : 0.000304344 0.000054816 -0.000010142 7 C : -0.000134362 -0.000072674 -0.000009886 8 C : 0.000042266 0.000027165 0.000038621 9 C : -0.000316385 0.000169106 -0.000025045 10 C : 0.000232247 0.000207826 -0.000026741 11 C : -0.000126370 0.000051443 0.000089330 12 C : 0.000105779 0.000056583 -0.000019655 13 C : -0.000102601 -0.000072620 -0.000069629 14 C : 0.000086771 -0.000290065 -0.000165973 15 H : -0.000035711 -0.000112716 0.000044899 16 H : -0.000003550 -0.000066533 0.000015435 17 H : -0.000044491 -0.000036278 -0.000009440 18 H : -0.000040105 -0.000012139 0.000018654 19 H : 0.000004240 0.000078038 0.000041869 20 H : -0.000041938 0.000073907 0.000046739 21 H : -0.000050601 0.000054763 0.000024665 22 H : -0.000036985 0.000100283 -0.000001915 23 N : -0.000300009 0.000355856 0.000184992 24 C : 0.000104316 -0.000138187 0.000019904 25 H : 0.000011905 0.000027869 0.000131622 26 H : -0.000049190 0.000044176 -0.000015594 27 H : 0.000068505 0.000057628 0.000014869 Difference to translation invariance: : -0.0005296660 0.0004006651 0.0005269433 Norm of the cartesian gradient ... 0.0015846802 RMS gradient ... 0.0001760756 MAX gradient ... 0.0006346702 ------- TIMINGS ------- Total SCF gradient time ... 22.673 sec One electron gradient .... 0.258 sec ( 1.1%) Prescreening matrices .... 0.268 sec ( 1.2%) RI-J Coulomb gradient .... 2.033 sec ( 9.0%) COSX gradient .... 12.364 sec ( 54.5%) XC gradient .... 5.127 sec ( 22.6%) CPCM gradient .... 1.941 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.920 sec ( 8.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 27 Number of internal coordinates .... 147 Current Energy .... -594.366550854 Eh Current gradient norm .... 0.001584680 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 .... 0.998584012 Lowest eigenvalues of augmented Hessian: -0.000015205 0.002859353 0.014748539 0.016411023 0.021062166 Length of the computed step .... 0.053272908 The final length of the internal step .... 0.053272908 Converting the step to cartesian space: Initial RMS(Int)= 0.0043938754 Transforming coordinates: Iter 0: RMS(Cart)= 0.0082953293 RMS(Int)= 0.7324002214 Iter 1: RMS(Cart)= 0.0000746558 RMS(Int)= 0.0000533615 Iter 2: RMS(Cart)= 0.0000014619 RMS(Int)= 0.0000008023 Iter 3: RMS(Cart)= 0.0000000289 RMS(Int)= 0.0000000208 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000248681 0.0000050000 NO RMS gradient 0.0000747924 0.0001000000 YES MAX gradient 0.0002419405 0.0003000000 YES RMS step 0.0043938754 0.0020000000 NO MAX step 0.0206577892 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.13 Max(Dihed) 1.18 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) 1.0843 -0.000064 0.0000 1.0843 2. B(C 2,C 0) 1.4011 0.000242 -0.0001 1.4010 3. B(C 3,C 0) 1.4021 0.000229 -0.0001 1.4020 4. B(C 4,C 2) 1.4219 -0.000161 0.0001 1.4220 5. B(C 5,C 4) 1.3935 0.000196 -0.0001 1.3933 6. B(C 6,C 5) 1.3866 -0.000103 0.0000 1.3866 7. B(C 7,C 6) 1.3893 -0.000127 0.0002 1.3895 8. B(C 8,C 7) 1.3765 0.000026 -0.0001 1.3764 9. B(C 8,C 2) 1.4068 -0.000235 0.0002 1.4071 10. B(C 9,C 3) 1.4061 -0.000217 0.0002 1.4063 11. B(C 10,C 9) 1.3764 0.000005 0.0000 1.3764 12. B(C 11,C 10) 1.3894 -0.000095 0.0001 1.3895 13. B(C 12,C 11) 1.3865 -0.000124 0.0001 1.3867 14. B(C 13,C 12) 1.3941 0.000049 -0.0001 1.3941 15. B(C 13,C 3) 1.4224 -0.000209 0.0000 1.4224 16. B(H 14,C 5) 1.0806 -0.000096 0.0002 1.0807 17. B(H 15,C 6) 1.0835 0.000000 0.0000 1.0835 18. B(H 16,C 7) 1.0836 -0.000004 -0.0000 1.0836 19. B(H 17,C 8) 1.0850 -0.000004 0.0000 1.0850 20. B(H 18,C 11) 1.0835 -0.000002 0.0000 1.0835 21. B(H 19,C 12) 1.0806 0.000025 -0.0000 1.0806 22. B(H 20,C 9) 1.0851 -0.000004 0.0000 1.0851 23. B(H 21,C 10) 1.0837 -0.000008 0.0000 1.0837 24. B(N 22,C 13) 1.3841 -0.000033 0.0000 1.3841 25. B(N 22,C 4) 1.3844 0.000232 -0.0002 1.3842 26. B(C 23,N 22) 1.4427 -0.000056 0.0001 1.4428 27. B(H 24,C 23) 1.0856 -0.000050 0.0004 1.0860 28. B(H 25,C 23) 1.0869 -0.000025 -0.0002 1.0868 29. B(H 26,C 23) 1.0935 0.000027 -0.0001 1.0935 30. A(C 2,C 0,C 3) 120.78 -0.000216 -0.01 120.77 31. A(H 1,C 0,C 3) 119.50 0.000079 -0.00 119.49 32. A(H 1,C 0,C 2) 119.63 0.000130 -0.01 119.62 33. A(C 0,C 2,C 4) 119.13 0.000055 0.02 119.15 34. A(C 4,C 2,C 8) 118.44 0.000019 -0.00 118.44 35. A(C 0,C 2,C 8) 122.43 -0.000073 -0.02 122.41 36. A(C 0,C 3,C 9) 122.23 -0.000155 0.02 122.25 37. A(C 0,C 3,C 13) 119.32 0.000134 -0.01 119.31 38. A(C 9,C 3,C 13) 118.45 0.000022 -0.01 118.44 39. A(C 2,C 4,C 5) 119.10 -0.000059 -0.01 119.09 40. A(C 5,C 4,N 22) 121.77 -0.000007 0.05 121.82 41. A(C 2,C 4,N 22) 119.12 0.000066 -0.03 119.09 42. A(C 4,C 5,C 6) 120.83 0.000007 0.01 120.85 43. A(C 4,C 5,H 14) 120.59 -0.000033 0.02 120.62 44. A(C 6,C 5,H 14) 118.57 0.000026 -0.04 118.53 45. A(C 5,C 6,C 7) 120.53 -0.000013 0.01 120.53 46. A(C 7,C 6,H 15) 120.36 -0.000016 0.01 120.37 47. A(C 5,C 6,H 15) 119.11 0.000029 -0.02 119.09 48. A(C 6,C 7,H 16) 120.36 0.000009 0.01 120.36 49. A(C 6,C 7,C 8) 119.44 -0.000033 -0.01 119.42 50. A(C 8,C 7,H 16) 120.20 0.000024 0.01 120.21 51. A(C 7,C 8,H 17) 120.41 -0.000060 0.00 120.42 52. A(C 2,C 8,H 17) 117.98 -0.000019 -0.01 117.97 53. A(C 2,C 8,C 7) 121.60 0.000079 0.01 121.61 54. A(C 3,C 9,C 10) 121.65 0.000094 -0.00 121.65 55. A(C 10,C 9,H 20) 120.38 -0.000044 0.00 120.38 56. A(C 3,C 9,H 20) 117.97 -0.000050 -0.00 117.97 57. A(C 9,C 10,C 11) 119.43 -0.000094 0.00 119.44 58. A(C 11,C 10,H 21) 120.34 0.000026 0.00 120.34 59. A(C 9,C 10,H 21) 120.23 0.000068 -0.01 120.22 60. A(C 10,C 11,C 12) 120.51 -0.000006 -0.00 120.51 61. A(C 12,C 11,H 18) 119.12 -0.000003 -0.01 119.11 62. A(C 10,C 11,H 18) 120.37 0.000008 0.01 120.38 63. A(C 13,C 12,H 19) 120.68 0.000036 -0.00 120.68 64. A(C 11,C 12,H 19) 118.45 -0.000081 0.01 118.46 65. A(C 11,C 12,C 13) 120.86 0.000046 -0.01 120.86 66. A(C 12,C 13,N 22) 122.05 -0.000004 -0.03 122.02 67. A(C 3,C 13,N 22) 118.90 0.000066 0.01 118.90 68. A(C 3,C 13,C 12) 119.05 -0.000061 0.02 119.07 69. A(C 13,N 22,C 23) 119.39 0.000098 -0.10 119.29 70. A(C 4,N 22,C 23) 118.65 -0.000005 0.13 118.78 71. A(C 4,N 22,C 13) 121.93 -0.000093 -0.03 121.91 72. A(H 25,C 23,H 26) 108.80 -0.000045 0.02 108.83 73. A(H 24,C 23,H 26) 108.87 -0.000047 0.01 108.89 74. A(N 22,C 23,H 26) 112.25 0.000044 0.00 112.25 75. A(H 24,C 23,H 25) 107.39 -0.000014 -0.03 107.36 76. A(N 22,C 23,H 25) 109.61 0.000079 0.01 109.63 77. A(N 22,C 23,H 24) 109.78 -0.000021 -0.02 109.76 78. D(C 4,C 2,C 0,C 3) -3.49 -0.000010 -0.03 -3.52 79. D(C 4,C 2,C 0,H 1) -179.94 0.000131 -0.46 -180.40 80. D(C 8,C 2,C 0,H 1) -0.30 0.000149 -0.54 -0.83 81. D(C 8,C 2,C 0,C 3) 176.15 0.000009 -0.11 176.04 82. D(C 13,C 3,C 0,H 1) -179.78 -0.000122 0.48 -179.30 83. D(C 9,C 3,C 0,C 2) -175.90 -0.000003 0.08 -175.82 84. D(C 9,C 3,C 0,H 1) 0.55 -0.000141 0.51 1.07 85. D(C 13,C 3,C 0,C 2) 3.77 0.000016 0.05 3.82 86. D(N 22,C 4,C 2,C 8) 177.12 0.000029 -0.03 177.09 87. D(N 22,C 4,C 2,C 0) -3.22 0.000047 -0.11 -3.33 88. D(C 5,C 4,C 2,C 0) 177.10 0.000006 -0.05 177.04 89. D(C 5,C 4,C 2,C 8) -2.56 -0.000011 0.02 -2.54 90. D(C 6,C 5,C 4,N 22) -177.42 -0.000021 0.03 -177.39 91. D(C 6,C 5,C 4,C 2) 2.25 0.000021 -0.02 2.23 92. D(H 14,C 5,C 4,C 2) -176.99 0.000032 -0.02 -177.01 93. D(H 14,C 5,C 4,N 22) 3.34 -0.000010 0.03 3.37 94. D(H 15,C 6,C 5,H 14) -0.85 -0.000016 0.01 -0.84 95. D(H 15,C 6,C 5,C 4) 179.90 -0.000005 0.00 179.90 96. D(C 7,C 6,C 5,H 14) 178.79 -0.000025 0.01 178.80 97. D(C 7,C 6,C 5,C 4) -0.46 -0.000013 0.00 -0.45 98. D(H 16,C 7,C 6,H 15) -0.76 -0.000015 0.04 -0.72 99. D(H 16,C 7,C 6,C 5) 179.60 -0.000006 0.04 179.64 100. D(C 8,C 7,C 6,H 15) 178.64 -0.000011 0.01 178.65 101. D(C 8,C 7,C 6,C 5) -1.00 -0.000002 0.01 -0.99 102. D(C 2,C 8,C 7,H 16) -179.98 0.000016 -0.03 -180.01 103. D(C 2,C 8,C 7,C 6) 0.63 0.000012 -0.01 0.62 104. D(H 17,C 8,C 2,C 4) -179.19 0.000011 -0.04 -179.23 105. D(H 17,C 8,C 2,C 0) 1.16 -0.000008 0.03 1.20 106. D(H 17,C 8,C 7,C 6) -179.02 -0.000001 0.03 -178.99 107. D(C 7,C 8,C 2,C 4) 1.16 -0.000003 -0.01 1.15 108. D(C 7,C 8,C 2,C 0) -178.49 -0.000021 0.07 -178.42 109. D(H 17,C 8,C 7,H 16) 0.38 0.000003 0.00 0.38 110. D(H 20,C 9,C 3,C 13) 179.45 -0.000006 0.05 179.50 111. D(H 20,C 9,C 3,C 0) -0.88 0.000013 0.02 -0.86 112. D(C 10,C 9,C 3,C 13) -0.82 0.000004 0.05 -0.77 113. D(C 10,C 9,C 3,C 0) 178.86 0.000023 0.01 178.87 114. D(H 21,C 10,C 9,H 20) -0.38 -0.000005 0.02 -0.36 115. D(H 21,C 10,C 9,C 3) 179.90 -0.000016 0.02 179.92 116. D(C 11,C 10,C 9,H 20) 179.05 0.000013 -0.01 179.03 117. D(C 11,C 10,C 9,C 3) -0.68 0.000003 -0.01 -0.69 118. D(H 18,C 11,C 10,H 21) 0.72 0.000024 -0.09 0.63 119. D(H 18,C 11,C 10,C 9) -178.70 0.000005 -0.06 -178.75 120. D(C 12,C 11,C 10,H 21) -179.76 0.000009 -0.04 -179.80 121. D(C 12,C 11,C 10,C 9) 0.82 -0.000010 -0.01 0.81 122. D(H 19,C 12,C 11,H 18) 1.06 0.000008 -0.04 1.03 123. D(H 19,C 12,C 11,C 10) -178.46 0.000022 -0.09 -178.54 124. D(C 13,C 12,C 11,H 18) -179.89 -0.000008 0.03 -179.86 125. D(C 13,C 12,C 11,C 10) 0.59 0.000006 -0.02 0.57 126. D(N 22,C 13,C 12,H 19) -3.26 0.000007 0.03 -3.22 127. D(C 3,C 13,C 12,H 19) 176.93 -0.000015 0.12 177.06 128. D(C 3,C 13,C 12,C 11) -2.09 0.000002 0.06 -2.03 129. D(N 22,C 13,C 3,C 9) -177.64 -0.000029 0.02 -177.62 130. D(N 22,C 13,C 3,C 0) 2.68 -0.000046 0.06 2.73 131. D(N 22,C 13,C 12,C 11) 177.72 0.000023 -0.04 177.69 132. D(C 12,C 13,C 3,C 9) 2.18 -0.000008 -0.07 2.11 133. D(C 12,C 13,C 3,C 0) -177.51 -0.000026 -0.03 -177.54 134. D(C 4,N 22,C 13,C 12) 170.52 0.000066 -0.09 170.43 135. D(C 4,N 22,C 13,C 3) -9.67 0.000087 -0.19 -9.85 136. D(C 23,N 22,C 4,C 5) 7.77 -0.000024 0.12 7.90 137. D(C 23,N 22,C 4,C 2) -171.90 -0.000065 0.18 -171.72 138. D(C 13,N 22,C 4,C 5) -170.37 -0.000042 0.16 -170.22 139. D(C 23,N 22,C 13,C 3) 172.20 0.000070 -0.16 172.04 140. D(C 13,N 22,C 4,C 2) 9.96 -0.000084 0.21 10.17 141. D(C 23,N 22,C 13,C 12) -7.61 0.000049 -0.06 -7.67 142. D(H 26,C 23,N 22,C 13) 91.94 0.000048 -1.18 90.76 143. D(H 26,C 23,N 22,C 4) -86.25 0.000034 -1.15 -87.41 144. D(H 25,C 23,N 22,C 13) -147.03 0.000076 -1.14 -148.17 145. D(H 25,C 23,N 22,C 4) 34.77 0.000061 -1.11 33.67 146. D(H 24,C 23,N 22,C 13) -29.30 0.000093 -1.18 -30.48 147. D(H 24,C 23,N 22,C 4) 152.51 0.000078 -1.15 151.35 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.024147 0.239356 -0.070829 H -0.082264 -0.839584 -0.054632 C 1.303631 0.809624 -0.054107 C -1.121610 1.046776 -0.042665 C 1.431277 2.225545 -0.084253 C 2.701333 2.793022 -0.004833 C 3.833948 1.995418 0.056154 C 3.723213 0.610379 0.048604 C 2.475089 0.032117 0.000625 C -2.418325 0.507168 0.028445 C -3.533724 1.312118 0.078521 C -3.380042 2.693107 0.073185 C -2.116890 3.260610 0.001098 C -0.977514 2.461390 -0.079244 H 2.823816 3.866415 0.022901 H 4.807711 2.466877 0.115739 H 4.610423 -0.010278 0.090523 H 2.369203 -1.047688 0.010538 H -4.246420 3.341024 0.132457 H -2.034333 4.337870 0.023325 H -2.519763 -0.572995 0.047601 H -4.522416 0.871548 0.131711 N 0.291050 3.001904 -0.199475 C 0.436077 4.421700 -0.411115 H -0.419633 4.800015 -0.962497 H 1.320177 4.612499 -1.013638 H 0.523718 4.973675 0.528742 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.045632 0.452317 -0.133848 1 H 1.0000 0 1.008 -0.155457 -1.586584 -0.103240 2 C 6.0000 0 12.011 2.463505 1.529967 -0.102248 3 C 6.0000 0 12.011 -2.119535 1.978119 -0.080626 4 C 6.0000 0 12.011 2.704722 4.205670 -0.159216 5 C 6.0000 0 12.011 5.104780 5.278046 -0.009133 6 C 6.0000 0 12.011 7.245112 3.770794 0.106116 7 C 6.0000 0 12.011 7.035854 1.153448 0.091849 8 C 6.0000 0 12.011 4.677240 0.060692 0.001181 9 C 6.0000 0 12.011 -4.569972 0.958409 0.053753 10 C 6.0000 0 12.011 -6.677770 2.479543 0.148383 11 C 6.0000 0 12.011 -6.387354 5.089235 0.138299 12 C 6.0000 0 12.011 -4.000343 6.161660 0.002075 13 C 6.0000 0 12.011 -1.847234 4.651353 -0.149750 14 H 1.0000 0 1.008 5.336238 7.306465 0.043277 15 H 1.0000 0 1.008 9.085258 4.661721 0.218715 16 H 1.0000 0 1.008 8.712436 -0.019423 0.171064 17 H 1.0000 0 1.008 4.477145 -1.979844 0.019915 18 H 1.0000 0 1.008 -8.024571 6.313621 0.250307 19 H 1.0000 0 1.008 -3.844332 8.197386 0.044078 20 H 1.0000 0 1.008 -4.761662 -1.082803 0.089952 21 H 1.0000 0 1.008 -8.546128 1.646988 0.248899 22 N 7.0000 0 14.007 0.550005 5.672776 -0.376953 23 C 6.0000 0 12.011 0.824067 8.355802 -0.776894 24 H 1.0000 0 1.008 -0.792992 9.070714 -1.818857 25 H 1.0000 0 1.008 2.494773 8.716359 -1.915498 26 H 1.0000 0 1.008 0.989685 9.398883 0.999178 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084295866029 0.00000000 0.00000000 C 1 2 0 1.400915042242 119.63753697 0.00000000 C 1 2 3 1.401955154707 119.50992254 183.08155931 C 3 1 2 1.421982784618 119.14787328 179.60142685 C 5 3 1 1.393334085657 119.08847269 177.04258362 C 6 5 3 1.386617412817 120.84933443 2.22749259 C 7 6 5 1.389479530412 120.53348008 359.54820173 C 8 7 6 1.376409662297 119.42196172 359.00696283 C 4 1 2 1.406308797553 122.24894525 1.06546187 C 10 4 1 1.376432195245 121.64468255 178.86850310 C 11 10 4 1.389524875588 119.43601928 359.30962708 C 12 11 10 1.386653524826 120.51049923 0.81105370 C 13 12 11 1.394053661519 120.85599021 0.56815810 H 6 5 3 1.080714329999 120.61657649 182.98927464 H 7 6 5 1.083530467770 119.09146530 179.90443925 H 8 7 6 1.083564640340 120.36438743 179.64148792 H 9 8 7 1.085029794084 120.41597528 181.01145147 H 12 11 10 1.083476112363 120.37624168 181.24637209 H 13 12 11 1.080647131047 118.45711855 181.45806494 H 10 4 1 1.085084361393 117.97303737 359.13856399 H 11 10 4 1.083717137538 120.22120775 179.92161895 N 14 13 12 1.384148313512 122.01828627 177.68545821 C 23 14 13 1.442790891786 119.28442083 352.32709282 H 24 23 14 1.085995451345 109.75987241 329.51670740 H 24 23 14 1.086770542370 109.62517988 211.82775208 H 24 23 14 1.093475506397 112.25446116 90.75728668 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049022234938 0.00000000 0.00000000 C 1 2 0 2.647345766727 119.63753697 0.00000000 C 1 2 3 2.649311294435 119.50992254 183.08155931 C 3 1 2 2.687158030078 119.14787328 179.60142685 C 5 3 1 2.633019834950 119.08847269 177.04258362 C 6 5 3 2.620327162751 120.84933443 2.22749259 C 7 6 5 2.625735781169 120.53348008 359.54820173 C 8 7 6 2.601037309824 119.42196172 359.00696283 C 4 1 2 2.657538487099 122.24894525 1.06546187 C 10 4 1 2.601079890925 121.64468255 178.86850310 C 11 10 4 2.625821471132 119.43601928 359.30962708 C 12 11 10 2.620395404557 120.51049923 0.81105370 C 13 12 11 2.634379636261 120.85599021 0.56815810 H 6 5 3 2.042254112702 120.61657649 182.98927464 H 7 6 5 2.047575841844 119.09146530 179.90443925 H 8 7 6 2.047640418644 120.36438743 179.64148792 H 9 8 7 2.050409157963 120.41597528 181.01145147 H 12 11 10 2.047473125011 120.37624168 181.24637209 H 13 12 11 2.042127125086 118.45711855 181.45806494 H 10 4 1 2.050512275233 117.97303737 359.13856399 H 11 10 4 2.047928596583 120.22120775 179.92161895 N 14 13 12 2.615661241267 122.01828627 177.68545821 C 23 14 13 2.726479653992 119.28442083 352.32709282 H 24 23 14 2.052233985725 109.75987241 329.51670740 H 24 23 14 2.053698695492 109.62517988 211.82775208 H 24 23 14 2.066369241241 112.25446116 90.75728668 ************************************************************ * 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 ... 5.788e-06 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.093 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30977 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30977 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.53 (64.10%) Average number of basis functions per batch ... 360.59 (67.15%) Average number of large shells per batch ... 103.28 (75.65%) Average number of large basis fcns per batch ... 268.38 (74.43%) Maximum spatial batch extension ... 6.78, 18.73, 34.80 au Average spatial batch extension ... 0.29, 0.35, 0.56 au Time for grid setup = 0.163 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11433 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11433 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 142.08 (66.70%) Average number of basis functions per batch ... 377.20 (70.24%) Average number of large shells per batch ... 108.20 (76.15%) Average number of large basis fcns per batch ... 282.44 (74.88%) Maximum spatial batch extension ... 4.95, 14.84, 24.48 au Average spatial batch extension ... 0.34, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14404 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14404 Total number of batches ... 240 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 140.87 (66.14%) Average number of basis functions per batch ... 374.03 (69.65%) Average number of large shells per batch ... 106.81 (75.82%) Average number of large basis fcns per batch ... 278.55 (74.47%) Maximum spatial batch extension ... 5.46, 16.95, 25.36 au Average spatial batch extension ... 0.34, 0.39, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27135 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27135 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.70 (64.65%) Average number of basis functions per batch ... 364.62 (67.90%) Average number of large shells per batch ... 104.96 (76.23%) Average number of large basis fcns per batch ... 274.50 (75.28%) Maximum spatial batch extension ... 6.22, 17.87, 31.93 au Average spatial batch extension ... 0.30, 0.37, 0.61 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 = 0.505 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 781 GEPOL Volume ... 1602.8042 GEPOL Surface-area ... 815.2376 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 -594.3679112468 0.000000000000 0.00043451 0.00000496 0.0011730 0.001119114 1 -594.3679283532 -0.000017106448 0.00072142 0.00000898 0.0010602 0.001011454 2 -594.3679563894 -0.000028036238 0.00114091 0.00001432 0.0008483 0.000809394 3 -594.3679883496 -0.000031960134 0.00168512 0.00002146 0.0005091 0.000485573 *** 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 -594.36800633 -0.0000179813 0.000006 0.000006 0.000013 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118307 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118307 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 127.05 (59.65%) Average number of basis functions per batch ... 331.49 (61.73%) Average number of large shells per batch ... 93.74 (73.78%) Average number of large basis fcns per batch ... 240.09 (72.43%) Maximum spatial batch extension ... 6.43, 20.26, 16.22 au Average spatial batch extension ... 0.21, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.001432076 Integrated number of electrons ... 102.999951155 Previous integrated no of electrons ... 103.018826856 Old exchange energy = -9.704466122 Eh New exchange energy = -9.704459582 Eh Exchange energy change after final integration = 0.000006540 Eh Total energy after final integration = -594.366567725 Eh Final COS-X integration done in = 12.285 sec Total Energy : -594.36656773 Eh -16173.53655 eV Last Energy change ... -1.0809e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760938 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010938 Total SCF time: 0 days 0 hours 0 min 59 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366567725466 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000078042 -0.000501947 -0.000118413 2 H : -0.000082407 0.000060532 0.000080228 3 C : 0.000088920 0.000326656 0.000082988 4 C : -0.000076031 0.000425946 0.000088146 5 C : -0.000117242 -0.000273076 -0.000037083 6 C : 0.000108116 -0.000057227 -0.000030528 7 C : -0.000100172 -0.000012694 0.000005920 8 C : 0.000051672 -0.000101825 0.000031734 9 C : -0.000181042 0.000116883 0.000008931 10 C : 0.000107089 0.000167585 0.000020234 11 C : -0.000164396 -0.000030487 0.000037050 12 C : 0.000056735 0.000096674 0.000023728 13 C : -0.000019769 -0.000064270 0.000002709 14 C : 0.000056986 -0.000228202 -0.000086430 15 H : 0.000002795 -0.000011434 0.000027689 16 H : -0.000008120 -0.000038482 0.000007100 17 H : -0.000044857 -0.000043654 0.000009284 18 H : -0.000047670 -0.000025514 0.000033501 19 H : 0.000007466 0.000096651 0.000016964 20 H : -0.000093042 0.000014299 0.000026886 21 H : -0.000046386 0.000039563 0.000039410 22 H : -0.000038088 0.000087373 0.000024266 23 N : -0.000075682 0.000280950 0.000158256 24 C : 0.000113041 -0.000154289 0.000080475 25 H : 0.000012210 0.000080066 -0.000011319 26 H : 0.000007513 0.000063633 -0.000037470 27 H : 0.000022168 0.000048075 0.000017566 Difference to translation invariance: : -0.0005382347 0.0003617875 0.0005018198 Norm of the cartesian gradient ... 0.0010697633 RMS gradient ... 0.0001188626 MAX gradient ... 0.0005019468 ------- TIMINGS ------- Total SCF gradient time ... 22.778 sec One electron gradient .... 0.259 sec ( 1.1%) Prescreening matrices .... 0.267 sec ( 1.2%) RI-J Coulomb gradient .... 2.039 sec ( 9.0%) COSX gradient .... 12.380 sec ( 54.4%) XC gradient .... 5.059 sec ( 22.2%) CPCM gradient .... 1.935 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.915 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.366567725 Eh Current gradient norm .... 0.001069763 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 .... 0.999888186 Lowest eigenvalues of augmented Hessian: -0.000002691 0.002783216 0.012739198 0.016428008 0.020957853 Length of the computed step .... 0.014955446 The final length of the internal step .... 0.014955446 Converting the step to cartesian space: Initial RMS(Int)= 0.0012335044 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027713305 RMS(Int)= 0.0012333267 Iter 1: RMS(Cart)= 0.0000047323 RMS(Int)= 0.0000031883 Iter 2: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000116 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000168714 0.0000050000 NO RMS gradient 0.0000569771 0.0001000000 YES MAX gradient 0.0002057617 0.0003000000 YES RMS step 0.0012335044 0.0020000000 YES MAX step 0.0053653354 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 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) 1.0843 -0.000040 0.0001 1.0844 2. B(C 2,C 0) 1.4009 0.000108 -0.0001 1.4008 3. B(C 3,C 0) 1.4020 0.000105 -0.0001 1.4018 4. B(C 4,C 2) 1.4220 -0.000140 0.0002 1.4221 5. B(C 5,C 4) 1.3933 0.000081 -0.0001 1.3932 6. B(C 6,C 5) 1.3866 -0.000049 0.0000 1.3867 7. B(C 7,C 6) 1.3895 -0.000016 0.0000 1.3895 8. B(C 8,C 7) 1.3764 0.000008 -0.0000 1.3764 9. B(C 8,C 2) 1.4071 -0.000086 0.0001 1.4072 10. B(C 9,C 3) 1.4063 -0.000069 0.0001 1.4064 11. B(C 10,C 9) 1.3764 -0.000002 0.0000 1.3764 12. B(C 11,C 10) 1.3895 -0.000024 0.0000 1.3896 13. B(C 12,C 11) 1.3867 -0.000052 0.0001 1.3867 14. B(C 13,C 12) 1.3941 0.000059 -0.0001 1.3940 15. B(C 13,C 3) 1.4224 -0.000148 0.0001 1.4225 16. B(H 14,C 5) 1.0807 0.000009 0.0000 1.0807 17. B(H 15,C 6) 1.0835 0.000008 -0.0000 1.0835 18. B(H 16,C 7) 1.0836 0.000001 -0.0000 1.0836 19. B(H 17,C 8) 1.0850 0.000010 -0.0000 1.0850 20. B(H 18,C 11) 1.0835 0.000007 -0.0000 1.0835 21. B(H 19,C 12) 1.0806 -0.000036 0.0001 1.0807 22. B(H 20,C 9) 1.0851 0.000009 -0.0000 1.0851 23. B(H 21,C 10) 1.0837 -0.000002 0.0000 1.0837 24. B(N 22,C 13) 1.3841 0.000094 -0.0001 1.3841 25. B(N 22,C 4) 1.3842 0.000077 -0.0001 1.3842 26. B(C 23,N 22) 1.4428 0.000011 0.0000 1.4428 27. B(H 24,C 23) 1.0860 0.000036 0.0000 1.0860 28. B(H 25,C 23) 1.0868 0.000035 -0.0001 1.0867 29. B(H 26,C 23) 1.0935 0.000024 -0.0000 1.0934 30. A(C 2,C 0,C 3) 120.78 -0.000206 0.03 120.81 31. A(H 1,C 0,C 3) 119.51 0.000071 -0.01 119.50 32. A(H 1,C 0,C 2) 119.64 0.000133 -0.02 119.61 33. A(C 0,C 2,C 4) 119.15 0.000091 -0.01 119.13 34. A(C 4,C 2,C 8) 118.44 0.000017 -0.00 118.44 35. A(C 0,C 2,C 8) 122.41 -0.000107 0.02 122.42 36. A(C 0,C 3,C 9) 122.25 -0.000185 0.04 122.29 37. A(C 0,C 3,C 13) 119.31 0.000134 -0.03 119.28 38. A(C 9,C 3,C 13) 118.44 0.000051 -0.01 118.44 39. A(C 2,C 4,C 5) 119.09 -0.000047 0.01 119.09 40. A(C 5,C 4,N 22) 121.81 -0.000038 0.02 121.83 41. A(C 2,C 4,N 22) 119.10 0.000085 -0.03 119.07 42. A(C 4,C 5,C 6) 120.85 0.000032 -0.00 120.85 43. A(C 4,C 5,H 14) 120.62 -0.000018 0.01 120.63 44. A(C 6,C 5,H 14) 118.53 -0.000015 -0.01 118.52 45. A(C 5,C 6,C 7) 120.53 0.000001 -0.00 120.53 46. A(C 7,C 6,H 15) 120.37 0.000004 0.00 120.38 47. A(C 5,C 6,H 15) 119.09 -0.000005 -0.00 119.09 48. A(C 6,C 7,H 16) 120.36 0.000039 -0.01 120.36 49. A(C 6,C 7,C 8) 119.42 -0.000078 0.01 119.43 50. A(C 8,C 7,H 16) 120.21 0.000039 -0.01 120.21 51. A(C 7,C 8,H 17) 120.42 -0.000052 0.01 120.43 52. A(C 2,C 8,H 17) 117.97 -0.000024 0.00 117.97 53. A(C 2,C 8,C 7) 121.61 0.000076 -0.01 121.60 54. A(C 3,C 9,C 10) 121.64 0.000101 -0.02 121.63 55. A(C 10,C 9,H 20) 120.38 -0.000043 0.01 120.39 56. A(C 3,C 9,H 20) 117.97 -0.000058 0.01 117.98 57. A(C 9,C 10,C 11) 119.44 -0.000130 0.02 119.46 58. A(C 11,C 10,H 21) 120.34 0.000052 -0.01 120.33 59. A(C 9,C 10,H 21) 120.22 0.000078 -0.01 120.21 60. A(C 10,C 11,C 12) 120.51 0.000010 -0.00 120.51 61. A(C 12,C 11,H 18) 119.11 -0.000032 0.01 119.12 62. A(C 10,C 11,H 18) 120.38 0.000022 -0.00 120.37 63. A(C 13,C 12,H 19) 120.68 0.000056 -0.01 120.67 64. A(C 11,C 12,H 19) 118.46 -0.000151 0.03 118.49 65. A(C 11,C 12,C 13) 120.86 0.000095 -0.02 120.84 66. A(C 12,C 13,N 22) 122.02 0.000083 -0.01 122.01 67. A(C 3,C 13,N 22) 118.91 0.000043 -0.01 118.90 68. A(C 3,C 13,C 12) 119.07 -0.000126 0.03 119.10 69. A(C 13,N 22,C 23) 119.28 0.000189 -0.06 119.23 70. A(C 4,N 22,C 23) 118.77 -0.000047 0.04 118.81 71. A(C 4,N 22,C 13) 121.92 -0.000142 0.01 121.93 72. A(H 25,C 23,H 26) 108.83 -0.000036 0.01 108.84 73. A(H 24,C 23,H 26) 108.89 -0.000042 0.01 108.90 74. A(N 22,C 23,H 26) 112.25 0.000020 -0.01 112.25 75. A(H 24,C 23,H 25) 107.36 -0.000075 0.02 107.37 76. A(N 22,C 23,H 25) 109.63 0.000076 -0.01 109.61 77. A(N 22,C 23,H 24) 109.76 0.000051 -0.01 109.75 78. D(C 4,C 2,C 0,C 3) -3.52 -0.000007 -0.02 -3.54 79. D(C 4,C 2,C 0,H 1) 179.60 0.000027 -0.16 179.45 80. D(C 8,C 2,C 0,H 1) -0.83 0.000030 -0.19 -1.02 81. D(C 8,C 2,C 0,C 3) 176.05 -0.000004 -0.05 176.00 82. D(C 13,C 3,C 0,H 1) -179.30 -0.000023 0.16 -179.14 83. D(C 9,C 3,C 0,C 2) -175.82 0.000007 0.04 -175.78 84. D(C 9,C 3,C 0,H 1) 1.07 -0.000025 0.18 1.25 85. D(C 13,C 3,C 0,C 2) 3.82 0.000009 0.01 3.83 86. D(N 22,C 4,C 2,C 8) 177.09 0.000016 -0.04 177.04 87. D(N 22,C 4,C 2,C 0) -3.33 0.000019 -0.07 -3.40 88. D(C 5,C 4,C 2,C 0) 177.04 0.000012 -0.04 177.00 89. D(C 5,C 4,C 2,C 8) -2.54 0.000009 -0.01 -2.55 90. D(C 6,C 5,C 4,N 22) -177.39 -0.000010 0.03 -177.36 91. D(C 6,C 5,C 4,C 2) 2.23 -0.000002 0.00 2.23 92. D(H 14,C 5,C 4,C 2) -177.01 0.000007 -0.02 -177.03 93. D(H 14,C 5,C 4,N 22) 3.37 -0.000000 0.01 3.38 94. D(H 15,C 6,C 5,H 14) -0.84 -0.000009 0.03 -0.82 95. D(H 15,C 6,C 5,C 4) 179.90 0.000000 -0.00 179.90 96. D(C 7,C 6,C 5,H 14) 178.80 -0.000014 0.03 178.84 97. D(C 7,C 6,C 5,C 4) -0.45 -0.000004 0.01 -0.44 98. D(H 16,C 7,C 6,H 15) -0.72 -0.000003 0.02 -0.70 99. D(H 16,C 7,C 6,C 5) 179.64 0.000002 0.01 179.65 100. D(C 8,C 7,C 6,H 15) 178.65 0.000001 0.00 178.65 101. D(C 8,C 7,C 6,C 5) -0.99 0.000005 -0.01 -1.00 102. D(C 2,C 8,C 7,H 16) 179.99 0.000006 -0.02 179.97 103. D(C 2,C 8,C 7,C 6) 0.62 0.000002 -0.00 0.62 104. D(H 17,C 8,C 2,C 4) -179.23 -0.000006 0.01 -179.23 105. D(H 17,C 8,C 2,C 0) 1.20 -0.000010 0.03 1.23 106. D(H 17,C 8,C 7,C 6) -178.99 0.000001 0.01 -178.98 107. D(C 7,C 8,C 2,C 4) 1.15 -0.000008 0.01 1.16 108. D(C 7,C 8,C 2,C 0) -178.42 -0.000011 0.04 -178.38 109. D(H 17,C 8,C 7,H 16) 0.38 0.000004 -0.01 0.37 110. D(H 20,C 9,C 3,C 13) 179.50 0.000005 -0.00 179.50 111. D(H 20,C 9,C 3,C 0) -0.86 0.000008 -0.02 -0.89 112. D(C 10,C 9,C 3,C 13) -0.77 0.000007 -0.01 -0.78 113. D(C 10,C 9,C 3,C 0) 178.87 0.000010 -0.03 178.84 114. D(H 21,C 10,C 9,H 20) -0.35 -0.000004 0.01 -0.34 115. D(H 21,C 10,C 9,C 3) 179.92 -0.000005 0.02 179.94 116. D(C 11,C 10,C 9,H 20) 179.03 -0.000003 0.00 179.03 117. D(C 11,C 10,C 9,C 3) -0.69 -0.000004 0.01 -0.68 118. D(H 18,C 11,C 10,H 21) 0.63 0.000000 -0.02 0.62 119. D(H 18,C 11,C 10,C 9) -178.75 -0.000001 -0.01 -178.76 120. D(C 12,C 11,C 10,H 21) -179.80 -0.000002 -0.01 -179.81 121. D(C 12,C 11,C 10,C 9) 0.81 -0.000004 0.00 0.82 122. D(H 19,C 12,C 11,H 18) 1.03 0.000005 -0.02 1.01 123. D(H 19,C 12,C 11,C 10) -178.54 0.000008 -0.03 -178.58 124. D(C 13,C 12,C 11,H 18) -179.86 0.000004 -0.00 -179.87 125. D(C 13,C 12,C 11,C 10) 0.57 0.000007 -0.02 0.55 126. D(N 22,C 13,C 12,H 19) -3.22 0.000011 -0.03 -3.25 127. D(C 3,C 13,C 12,H 19) 177.06 -0.000005 0.04 177.10 128. D(C 3,C 13,C 12,C 11) -2.03 -0.000002 0.02 -2.01 129. D(N 22,C 13,C 3,C 9) -177.62 -0.000021 0.06 -177.56 130. D(N 22,C 13,C 3,C 0) 2.73 -0.000023 0.08 2.81 131. D(N 22,C 13,C 12,C 11) 177.69 0.000014 -0.05 177.64 132. D(C 12,C 13,C 3,C 9) 2.11 -0.000006 -0.01 2.10 133. D(C 12,C 13,C 3,C 0) -177.54 -0.000008 0.02 -177.53 134. D(C 4,N 22,C 13,C 12) 170.43 0.000033 -0.10 170.32 135. D(C 4,N 22,C 13,C 3) -9.86 0.000048 -0.17 -10.03 136. D(C 23,N 22,C 4,C 5) 7.90 -0.000010 0.06 7.96 137. D(C 23,N 22,C 4,C 2) -171.72 -0.000017 0.09 -171.63 138. D(C 13,N 22,C 4,C 5) -170.21 -0.000036 0.13 -170.08 139. D(C 23,N 22,C 13,C 3) 172.04 0.000026 -0.10 171.94 140. D(C 13,N 22,C 4,C 2) 10.17 -0.000043 0.17 10.33 141. D(C 23,N 22,C 13,C 12) -7.67 0.000010 -0.04 -7.71 142. D(H 26,C 23,N 22,C 13) 90.76 0.000010 -0.31 90.45 143. D(H 26,C 23,N 22,C 4) -87.40 -0.000009 -0.24 -87.64 144. D(H 25,C 23,N 22,C 13) -148.17 0.000031 -0.31 -148.48 145. D(H 25,C 23,N 22,C 4) 33.67 0.000011 -0.24 33.43 146. D(H 24,C 23,N 22,C 13) -30.48 0.000015 -0.31 -30.79 147. D(H 24,C 23,N 22,C 4) 151.36 -0.000005 -0.24 151.12 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.024340 0.239611 -0.071960 H -0.081921 -0.839450 -0.059011 C 1.303834 0.809465 -0.054843 C -1.121581 1.046502 -0.043056 C 1.431549 2.225563 -0.084157 C 2.701415 2.793049 -0.003525 C 3.834043 1.995408 0.057834 C 3.723341 0.610334 0.049257 C 2.475379 0.031871 0.000080 C -2.418500 0.507166 0.028406 C -3.533413 1.312725 0.079716 C -3.379478 2.693729 0.075200 C -2.116171 3.261011 0.002583 C -0.977331 2.461263 -0.078748 H 2.823982 3.866436 0.024471 H 4.807726 2.466886 0.118361 H 4.610579 -0.010254 0.091566 H 2.369513 -1.047932 0.009266 H -4.245726 3.341726 0.135328 H -2.032809 4.338284 0.024874 H -2.520391 -0.572958 0.046885 H -4.522209 0.872434 0.133412 N 0.291171 3.001458 -0.200468 C 0.434879 4.421227 -0.413403 H -0.419184 4.797207 -0.968982 H 1.321249 4.612358 -1.012314 H 0.517593 4.974491 0.526106 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.045996 0.452799 -0.135985 1 H 1.0000 0 1.008 -0.154808 -1.586331 -0.111514 2 C 6.0000 0 12.011 2.463889 1.529668 -0.103637 3 C 6.0000 0 12.011 -2.119480 1.977602 -0.081363 4 C 6.0000 0 12.011 2.705236 4.205704 -0.159034 5 C 6.0000 0 12.011 5.104934 5.278099 -0.006661 6 C 6.0000 0 12.011 7.245291 3.770775 0.109291 7 C 6.0000 0 12.011 7.036095 1.153365 0.093082 8 C 6.0000 0 12.011 4.677788 0.060228 0.000150 9 C 6.0000 0 12.011 -4.570304 0.958405 0.053680 10 C 6.0000 0 12.011 -6.677184 2.480691 0.150641 11 C 6.0000 0 12.011 -6.386288 5.090410 0.142107 12 C 6.0000 0 12.011 -3.998983 6.162418 0.004882 13 C 6.0000 0 12.011 -1.846887 4.651113 -0.148813 14 H 1.0000 0 1.008 5.336553 7.306505 0.046244 15 H 1.0000 0 1.008 9.085286 4.661739 0.223671 16 H 1.0000 0 1.008 8.712732 -0.019378 0.173035 17 H 1.0000 0 1.008 4.477730 -1.980305 0.017511 18 H 1.0000 0 1.008 -8.023259 6.314947 0.255732 19 H 1.0000 0 1.008 -3.841453 8.198168 0.047005 20 H 1.0000 0 1.008 -4.762849 -1.082733 0.088600 21 H 1.0000 0 1.008 -8.545736 1.648661 0.252112 22 N 7.0000 0 14.007 0.550233 5.671935 -0.378831 23 C 6.0000 0 12.011 0.821802 8.354907 -0.781218 24 H 1.0000 0 1.008 -0.792143 9.065407 -1.831110 25 H 1.0000 0 1.008 2.496800 8.716093 -1.912996 26 H 1.0000 0 1.008 0.978109 9.400426 0.994196 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084358030656 0.00000000 0.00000000 C 1 2 0 1.400760869881 119.61669249 0.00000000 C 1 2 3 1.401799702405 119.50146442 182.93947495 C 3 1 2 1.422146876683 119.13475677 179.44247580 C 5 3 1 1.393234093679 119.09396383 177.00295167 C 6 5 3 1.386666190540 120.84627733 2.22942991 C 7 6 5 1.389516867510 120.53311367 359.55708564 C 8 7 6 1.376389603502 119.43183761 358.99777871 C 4 1 2 1.406410602966 122.28518678 1.24372588 C 10 4 1 1.376440666972 121.62776839 178.84117180 C 11 10 4 1.389563853495 119.45832544 359.31565677 C 12 11 10 1.386732749012 120.50732377 0.81567851 C 13 12 11 1.393975997976 120.83836655 0.55143270 H 6 5 3 1.080724313597 120.62519366 182.96519149 H 7 6 5 1.083519463998 119.08931214 179.90376655 H 8 7 6 1.083564235351 120.35938499 179.64735730 H 9 8 7 1.085019423731 120.42562974 181.01687531 H 12 11 10 1.083467071512 120.37402799 181.23849671 H 13 12 11 1.080722736465 118.48717889 181.42411201 H 10 4 1 1.085075946891 117.98176678 359.11508751 H 11 10 4 1.083723282516 120.20667693 179.93772755 N 14 13 12 1.384096508188 122.00262802 177.63916059 C 23 14 13 1.442821695774 119.22980479 352.29010917 H 24 23 14 1.086025964342 109.74514665 329.21133346 H 24 23 14 1.086682280370 109.61236762 211.52008672 H 24 23 14 1.093444288283 112.24871923 90.45086960 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049139709058 0.00000000 0.00000000 C 1 2 0 2.647054423188 119.61669249 0.00000000 C 1 2 3 2.649017532157 119.50146442 182.93947495 C 3 1 2 2.687468119141 119.13475677 179.44247580 C 5 3 1 2.632830877495 119.09396383 177.00295167 C 6 5 3 2.620419339288 120.84627733 2.22942991 C 7 6 5 2.625806338059 120.53311367 359.55708564 C 8 7 6 2.600999404195 119.43183761 358.99777871 C 4 1 2 2.657730871449 122.28518678 1.24372588 C 10 4 1 2.601095900169 121.62776839 178.84117180 C 11 10 4 2.625895128703 119.45832544 359.31565677 C 12 11 10 2.620545116572 120.50732377 0.81567851 C 13 12 11 2.634232873434 120.83836655 0.55143270 H 6 5 3 2.042272978968 120.62519366 182.96519149 H 7 6 5 2.047555047730 119.08931214 179.90376655 H 8 7 6 2.047639653324 120.35938499 179.64735730 H 9 8 7 2.050389560836 120.42562974 181.01687531 H 12 11 10 2.047456040278 120.37402799 181.23849671 H 13 12 11 2.042269998620 118.48717889 181.42411201 H 10 4 1 2.050496374130 117.98176678 359.11508751 H 11 10 4 2.047940208910 120.20667693 179.93772755 N 14 13 12 2.615563343393 122.00262802 177.63916059 C 23 14 13 2.726537865093 119.22980479 352.29010917 H 24 23 14 2.052291646935 109.74514665 329.21133346 H 24 23 14 2.053531904484 109.61236762 211.52008672 H 24 23 14 2.066310247555 112.24871923 90.45086960 ************************************************************ * 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 ... 5.791e-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 ... 0.040 sec Total time needed ... 0.099 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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30979 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30979 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.30 (63.99%) Average number of basis functions per batch ... 359.80 (67.00%) Average number of large shells per batch ... 103.11 (75.65%) Average number of large basis fcns per batch ... 268.05 (74.50%) Maximum spatial batch extension ... 6.78, 18.73, 34.80 au Average spatial batch extension ... 0.29, 0.37, 0.55 au Time for grid setup = 0.155 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11432 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11432 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 142.20 (66.76%) Average number of basis functions per batch ... 377.48 (70.29%) Average number of large shells per batch ... 108.40 (76.23%) Average number of large basis fcns per batch ... 283.20 (75.02%) Maximum spatial batch extension ... 4.95, 14.85, 25.07 au Average spatial batch extension ... 0.35, 0.42, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14404 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14404 Total number of batches ... 240 Average number of points per batch ... 60 Average number of grid points per atom ... 533 Average number of shells per batch ... 140.77 (66.09%) Average number of basis functions per batch ... 373.74 (69.60%) Average number of large shells per batch ... 106.65 (75.76%) Average number of large basis fcns per batch ... 278.13 (74.42%) Maximum spatial batch extension ... 5.46, 16.94, 25.36 au Average spatial batch extension ... 0.33, 0.39, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27137 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27137 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.73 (64.66%) Average number of basis functions per batch ... 364.66 (67.91%) Average number of large shells per batch ... 104.88 (76.14%) Average number of large basis fcns per batch ... 274.34 (75.23%) Maximum spatial batch extension ... 6.22, 17.87, 31.09 au Average spatial batch extension ... 0.30, 0.37, 0.60 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 = 0.497 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 782 GEPOL Volume ... 1603.1349 GEPOL Surface-area ... 815.3890 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 -594.36799377 -594.3679937707 0.000281 0.000281 0.000165 0.000001 *** Restarting incremental Fock matrix formation *** 1 -594.36799557 -0.0000017996 0.000254 0.000371 0.001474 0.000012 2 -594.36800370 -0.0000081317 0.000020 0.000100 0.000084 0.000001 3 -594.36800369 0.0000000112 0.000043 0.000099 0.000051 0.000000 4 -594.36800376 -0.0000000656 0.000009 0.000036 0.000021 0.000000 5 -594.36800375 0.0000000109 0.000009 0.000021 0.000008 0.000000 6 -594.36800377 -0.0000000288 0.000004 0.000011 0.000007 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118314 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118314 Total number of batches ... 1862 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.92 (59.59%) Average number of basis functions per batch ... 330.95 (61.63%) Average number of large shells per batch ... 93.73 (73.85%) Average number of large basis fcns per batch ... 240.06 (72.54%) Maximum spatial batch extension ... 6.43, 20.26, 15.97 au Average spatial batch extension ... 0.21, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.001423378 Integrated number of electrons ... 102.999952477 Previous integrated no of electrons ... 103.018793496 Old exchange energy = -9.704450298 Eh New exchange energy = -9.704443693 Eh Exchange energy change after final integration = 0.000006605 Eh Total energy after final integration = -594.366573801 Eh Final COS-X integration done in = 12.272 sec Total Energy : -594.36657380 Eh -16173.53672 eV Last Energy change ... -9.4262e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760944 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010944 Total SCF time: 0 days 0 hours 1 min 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366573801027 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 : -0.000037548 -0.000203114 0.000038920 2 H : -0.000075856 0.000032920 0.000002000 3 C : -0.000049441 0.000171977 0.000013245 4 C : 0.000009966 0.000221047 0.000010719 5 C : -0.000049222 -0.000132006 0.000004315 6 C : 0.000029182 -0.000063577 -0.000004895 7 C : -0.000049228 -0.000002468 0.000019755 8 C : 0.000013336 -0.000110349 0.000015309 9 C : -0.000062499 0.000032862 0.000023688 10 C : -0.000016731 0.000100384 0.000030322 11 C : -0.000116597 -0.000031665 0.000022569 12 C : 0.000005438 0.000103595 0.000032963 13 C : 0.000039602 -0.000047592 0.000005201 14 C : 0.000019684 -0.000078030 -0.000002329 15 H : 0.000031418 0.000011894 0.000007193 16 H : -0.000015574 -0.000034448 0.000004149 17 H : -0.000049679 -0.000042981 0.000018751 18 H : -0.000054399 -0.000019217 0.000030680 19 H : 0.000011345 0.000095850 0.000014074 20 H : -0.000056906 0.000069125 0.000010875 21 H : -0.000042868 0.000041688 0.000036762 22 H : -0.000031896 0.000079585 0.000034331 23 N : -0.000030946 0.000167207 0.000087479 24 C : 0.000022787 -0.000097177 0.000039816 25 H : 0.000020274 0.000061150 -0.000002184 26 H : -0.000022086 0.000003298 -0.000013050 27 H : 0.000015537 0.000021193 0.000016500 Difference to translation invariance: : -0.0005429042 0.0003511509 0.0004971566 Norm of the cartesian gradient ... 0.0005684889 RMS gradient ... 0.0000631654 MAX gradient ... 0.0002210472 ------- TIMINGS ------- Total SCF gradient time ... 23.006 sec One electron gradient .... 0.258 sec ( 1.1%) Prescreening matrices .... 0.267 sec ( 1.2%) RI-J Coulomb gradient .... 2.032 sec ( 8.8%) COSX gradient .... 12.431 sec ( 54.0%) XC gradient .... 5.290 sec ( 23.0%) CPCM gradient .... 1.955 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.934 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 .... 27 Number of internal coordinates .... 147 Current Energy .... -594.366573801 Eh Current gradient norm .... 0.000568489 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 .... 0.999934792 Lowest eigenvalues of augmented Hessian: -0.000000975 0.002424949 0.012521592 0.016451964 0.019670768 Length of the computed step .... 0.011420579 The final length of the internal step .... 0.011420579 Converting the step to cartesian space: Initial RMS(Int)= 0.0009419535 Transforming coordinates: Iter 0: RMS(Cart)= 0.0020441384 RMS(Int)= 0.0009417672 Iter 1: RMS(Cart)= 0.0000032283 RMS(Int)= 0.0000022494 Iter 2: RMS(Cart)= 0.0000000127 RMS(Int)= 0.0000000070 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000060756 0.0000050000 NO RMS gradient 0.0000282329 0.0001000000 YES MAX gradient 0.0000957176 0.0003000000 YES RMS step 0.0009419535 0.0020000000 YES MAX step 0.0047728007 0.0040000000 NO ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.27 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements 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) 1.0844 -0.000015 0.0000 1.0844 2. B(C 2,C 0) 1.4008 0.000028 -0.0001 1.4006 3. B(C 3,C 0) 1.4018 0.000031 -0.0001 1.4017 4. B(C 4,C 2) 1.4221 -0.000060 0.0001 1.4223 5. B(C 5,C 4) 1.3932 0.000060 -0.0001 1.3931 6. B(C 6,C 5) 1.3867 -0.000010 0.0000 1.3867 7. B(C 7,C 6) 1.3895 0.000024 -0.0000 1.3895 8. B(C 8,C 7) 1.3764 -0.000006 -0.0000 1.3764 9. B(C 8,C 2) 1.4072 0.000010 0.0000 1.4072 10. B(C 9,C 3) 1.4064 0.000018 0.0000 1.4064 11. B(C 10,C 9) 1.3764 0.000004 0.0000 1.3764 12. B(C 11,C 10) 1.3896 0.000032 -0.0000 1.3895 13. B(C 12,C 11) 1.3867 -0.000010 0.0001 1.3868 14. B(C 13,C 12) 1.3940 0.000013 -0.0000 1.3939 15. B(C 13,C 3) 1.4225 -0.000083 0.0001 1.4227 16. B(H 14,C 5) 1.0807 0.000035 -0.0001 1.0807 17. B(H 15,C 6) 1.0835 0.000003 -0.0000 1.0835 18. B(H 16,C 7) 1.0836 -0.000003 0.0000 1.0836 19. B(H 17,C 8) 1.0850 0.000004 -0.0000 1.0850 20. B(H 18,C 11) 1.0835 0.000004 -0.0000 1.0835 21. B(H 19,C 12) 1.0807 0.000022 -0.0000 1.0807 22. B(H 20,C 9) 1.0851 0.000005 -0.0000 1.0851 23. B(H 21,C 10) 1.0837 -0.000004 0.0000 1.0837 24. B(N 22,C 13) 1.3841 0.000013 0.0000 1.3841 25. B(N 22,C 4) 1.3842 0.000069 -0.0001 1.3841 26. B(C 23,N 22) 1.4428 -0.000046 0.0001 1.4430 27. B(H 24,C 23) 1.0860 0.000017 0.0000 1.0860 28. B(H 25,C 23) 1.0867 -0.000013 -0.0000 1.0867 29. B(H 26,C 23) 1.0934 0.000011 -0.0000 1.0934 30. A(C 2,C 0,C 3) 120.82 -0.000090 0.03 120.84 31. A(H 1,C 0,C 3) 119.50 0.000024 -0.00 119.50 32. A(H 1,C 0,C 2) 119.62 0.000067 -0.01 119.60 33. A(C 0,C 2,C 4) 119.13 0.000052 -0.02 119.12 34. A(C 4,C 2,C 8) 118.44 0.000011 -0.00 118.44 35. A(C 0,C 2,C 8) 122.42 -0.000063 0.02 122.44 36. A(C 0,C 3,C 9) 122.29 -0.000081 0.03 122.31 37. A(C 0,C 3,C 13) 119.28 0.000062 -0.02 119.25 38. A(C 9,C 3,C 13) 118.44 0.000019 -0.01 118.43 39. A(C 2,C 4,C 5) 119.09 -0.000034 0.01 119.10 40. A(C 5,C 4,N 22) 121.83 0.000021 0.01 121.84 41. A(C 2,C 4,N 22) 119.07 0.000013 -0.02 119.06 42. A(C 4,C 5,C 6) 120.85 0.000021 -0.00 120.84 43. A(C 4,C 5,H 14) 120.63 0.000014 0.00 120.63 44. A(C 6,C 5,H 14) 118.52 -0.000035 0.00 118.53 45. A(C 5,C 6,C 7) 120.53 0.000009 -0.00 120.53 46. A(C 7,C 6,H 15) 120.38 0.000006 0.00 120.38 47. A(C 5,C 6,H 15) 119.09 -0.000015 0.00 119.09 48. A(C 6,C 7,H 16) 120.36 0.000028 -0.01 120.35 49. A(C 6,C 7,C 8) 119.43 -0.000051 0.01 119.44 50. A(C 8,C 7,H 16) 120.21 0.000023 -0.01 120.20 51. A(C 7,C 8,H 17) 120.43 -0.000027 0.01 120.43 52. A(C 2,C 8,H 17) 117.97 -0.000017 0.00 117.97 53. A(C 2,C 8,C 7) 121.60 0.000044 -0.01 121.59 54. A(C 3,C 9,C 10) 121.63 0.000053 -0.02 121.61 55. A(C 10,C 9,H 20) 120.39 -0.000016 0.01 120.40 56. A(C 3,C 9,H 20) 117.98 -0.000037 0.01 117.99 57. A(C 9,C 10,C 11) 119.46 -0.000080 0.02 119.48 58. A(C 11,C 10,H 21) 120.33 0.000035 -0.01 120.32 59. A(C 9,C 10,H 21) 120.21 0.000045 -0.01 120.19 60. A(C 10,C 11,C 12) 120.51 0.000005 -0.00 120.50 61. A(C 12,C 11,H 18) 119.12 -0.000033 0.01 119.13 62. A(C 10,C 11,H 18) 120.37 0.000028 -0.01 120.37 63. A(C 13,C 12,H 19) 120.67 0.000043 -0.01 120.65 64. A(C 11,C 12,H 19) 118.49 -0.000096 0.03 118.52 65. A(C 11,C 12,C 13) 120.84 0.000053 -0.02 120.82 66. A(C 12,C 13,N 22) 122.00 0.000027 -0.01 121.99 67. A(C 3,C 13,N 22) 118.90 0.000024 -0.01 118.89 68. A(C 3,C 13,C 12) 119.10 -0.000050 0.02 119.11 69. A(C 13,N 22,C 23) 119.23 0.000031 -0.03 119.20 70. A(C 4,N 22,C 23) 118.81 0.000027 0.02 118.83 71. A(C 4,N 22,C 13) 121.93 -0.000058 0.01 121.94 72. A(H 25,C 23,H 26) 108.84 0.000004 0.00 108.84 73. A(H 24,C 23,H 26) 108.90 -0.000024 0.01 108.91 74. A(N 22,C 23,H 26) 112.25 0.000001 -0.00 112.24 75. A(H 24,C 23,H 25) 107.37 -0.000042 0.02 107.39 76. A(N 22,C 23,H 25) 109.61 0.000007 -0.00 109.61 77. A(N 22,C 23,H 24) 109.75 0.000051 -0.02 109.73 78. D(C 4,C 2,C 0,C 3) -3.54 0.000001 0.01 -3.52 79. D(C 4,C 2,C 0,H 1) 179.44 -0.000009 -0.01 179.43 80. D(C 8,C 2,C 0,H 1) -1.02 -0.000010 -0.04 -1.06 81. D(C 8,C 2,C 0,C 3) 176.00 0.000001 -0.01 175.99 82. D(C 13,C 3,C 0,H 1) -179.14 0.000010 0.02 -179.12 83. D(C 9,C 3,C 0,C 2) -175.78 -0.000001 0.01 -175.77 84. D(C 9,C 3,C 0,H 1) 1.24 0.000011 0.04 1.29 85. D(C 13,C 3,C 0,C 2) 3.83 -0.000002 -0.01 3.82 86. D(N 22,C 4,C 2,C 8) 177.05 0.000009 -0.04 177.00 87. D(N 22,C 4,C 2,C 0) -3.40 0.000008 -0.07 -3.46 88. D(C 5,C 4,C 2,C 0) 177.00 0.000009 -0.06 176.94 89. D(C 5,C 4,C 2,C 8) -2.55 0.000010 -0.04 -2.59 90. D(C 6,C 5,C 4,N 22) -177.36 -0.000006 0.03 -177.32 91. D(C 6,C 5,C 4,C 2) 2.23 -0.000007 0.03 2.26 92. D(H 14,C 5,C 4,C 2) -177.03 -0.000005 0.02 -177.02 93. D(H 14,C 5,C 4,N 22) 3.38 -0.000004 0.02 3.40 94. D(H 15,C 6,C 5,H 14) -0.82 -0.000001 0.01 -0.81 95. D(H 15,C 6,C 5,C 4) 179.90 -0.000000 -0.00 179.90 96. D(C 7,C 6,C 5,H 14) 178.84 -0.000001 0.01 178.85 97. D(C 7,C 6,C 5,C 4) -0.44 0.000000 -0.00 -0.44 98. D(H 16,C 7,C 6,H 15) -0.70 0.000004 -0.00 -0.71 99. D(H 16,C 7,C 6,C 5) 179.65 0.000003 -0.00 179.64 100. D(C 8,C 7,C 6,H 15) 178.65 0.000004 -0.02 178.63 101. D(C 8,C 7,C 6,C 5) -1.00 0.000004 -0.02 -1.02 102. D(C 2,C 8,C 7,H 16) 179.97 0.000000 -0.01 179.96 103. D(C 2,C 8,C 7,C 6) 0.62 -0.000000 0.00 0.62 104. D(H 17,C 8,C 2,C 4) -179.23 -0.000006 0.02 -179.21 105. D(H 17,C 8,C 2,C 0) 1.23 -0.000006 0.04 1.27 106. D(H 17,C 8,C 7,C 6) -178.98 0.000001 0.01 -178.97 107. D(C 7,C 8,C 2,C 4) 1.16 -0.000005 0.02 1.18 108. D(C 7,C 8,C 2,C 0) -178.38 -0.000005 0.05 -178.33 109. D(H 17,C 8,C 7,H 16) 0.37 0.000001 -0.00 0.37 110. D(H 20,C 9,C 3,C 13) 179.50 0.000007 -0.02 179.48 111. D(H 20,C 9,C 3,C 0) -0.88 0.000006 -0.03 -0.92 112. D(C 10,C 9,C 3,C 13) -0.77 0.000006 -0.02 -0.79 113. D(C 10,C 9,C 3,C 0) 178.84 0.000006 -0.04 178.80 114. D(H 21,C 10,C 9,H 20) -0.34 -0.000000 0.00 -0.34 115. D(H 21,C 10,C 9,C 3) 179.94 0.000000 0.01 179.94 116. D(C 11,C 10,C 9,H 20) 179.04 -0.000000 -0.00 179.03 117. D(C 11,C 10,C 9,C 3) -0.68 0.000000 -0.00 -0.69 118. D(H 18,C 11,C 10,H 21) 0.62 -0.000006 0.01 0.62 119. D(H 18,C 11,C 10,C 9) -178.76 -0.000006 0.01 -178.75 120. D(C 12,C 11,C 10,H 21) -179.81 -0.000004 0.01 -179.80 121. D(C 12,C 11,C 10,C 9) 0.82 -0.000004 0.01 0.83 122. D(H 19,C 12,C 11,H 18) 1.01 -0.000001 -0.01 1.00 123. D(H 19,C 12,C 11,C 10) -178.58 -0.000004 -0.01 -178.58 124. D(C 13,C 12,C 11,H 18) -179.87 0.000003 -0.01 -179.87 125. D(C 13,C 12,C 11,C 10) 0.55 0.000000 -0.01 0.55 126. D(N 22,C 13,C 12,H 19) -3.25 0.000004 -0.02 -3.27 127. D(C 3,C 13,C 12,H 19) 177.10 0.000009 -0.02 177.08 128. D(C 3,C 13,C 12,C 11) -2.01 0.000007 -0.02 -2.03 129. D(N 22,C 13,C 3,C 9) -177.56 -0.000005 0.03 -177.53 130. D(N 22,C 13,C 3,C 0) 2.81 -0.000004 0.05 2.86 131. D(N 22,C 13,C 12,C 11) 177.64 0.000001 -0.02 177.62 132. D(C 12,C 13,C 3,C 9) 2.10 -0.000010 0.03 2.13 133. D(C 12,C 13,C 3,C 0) -177.53 -0.000010 0.04 -177.48 134. D(C 4,N 22,C 13,C 12) 170.32 0.000023 -0.10 170.22 135. D(C 4,N 22,C 13,C 3) -10.03 0.000018 -0.10 -10.13 136. D(C 23,N 22,C 4,C 5) 7.96 -0.000004 0.03 7.99 137. D(C 23,N 22,C 4,C 2) -171.62 -0.000003 0.04 -171.59 138. D(C 13,N 22,C 4,C 5) -170.08 -0.000021 0.11 -169.97 139. D(C 23,N 22,C 13,C 3) 171.94 0.000001 -0.03 171.91 140. D(C 13,N 22,C 4,C 2) 10.34 -0.000019 0.11 10.45 141. D(C 23,N 22,C 13,C 12) -7.71 0.000006 -0.02 -7.73 142. D(H 26,C 23,N 22,C 13) 90.45 0.000014 -0.27 90.18 143. D(H 26,C 23,N 22,C 4) -87.64 -0.000001 -0.20 -87.84 144. D(H 25,C 23,N 22,C 13) -148.48 0.000024 -0.27 -148.75 145. D(H 25,C 23,N 22,C 4) 33.43 0.000010 -0.20 33.23 146. D(H 24,C 23,N 22,C 13) -30.79 0.000008 -0.27 -31.05 147. D(H 24,C 23,N 22,C 4) 151.12 -0.000007 -0.19 150.93 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 18 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.024427 0.239727 -0.072504 H -0.081671 -0.839402 -0.060114 C 1.303949 0.809260 -0.055489 C -1.121637 1.046216 -0.043450 C 1.431667 2.225493 -0.084416 C 2.701292 2.793085 -0.002633 C 3.833981 1.995497 0.058922 C 3.723362 0.610431 0.049410 C 2.475566 0.031688 -0.000571 C -2.418664 0.507112 0.028288 C -3.533166 1.313185 0.080450 C -3.379087 2.694154 0.076572 C -2.115690 3.261293 0.003442 C -0.977276 2.461115 -0.078919 H 2.823691 3.866411 0.025953 H 4.807591 2.466998 0.120344 H 4.610685 -0.010045 0.091813 H 2.369799 -1.048124 0.008026 H -4.245286 3.342119 0.137614 H -2.031583 4.338476 0.026124 H -2.520956 -0.572973 0.046346 H -4.522060 0.873115 0.134448 N 0.291253 3.001042 -0.201624 C 0.434300 4.420952 -0.414992 H -0.418184 4.795352 -0.974093 H 1.322819 4.612582 -1.010545 H 0.512758 4.974850 0.524479 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.046160 0.453019 -0.137014 1 H 1.0000 0 1.008 -0.154336 -1.586241 -0.113600 2 C 6.0000 0 12.011 2.464107 1.529280 -0.104858 3 C 6.0000 0 12.011 -2.119588 1.977063 -0.082109 4 C 6.0000 0 12.011 2.705459 4.205572 -0.159524 5 C 6.0000 0 12.011 5.104703 5.278166 -0.004976 6 C 6.0000 0 12.011 7.245174 3.770943 0.111347 7 C 6.0000 0 12.011 7.036134 1.153547 0.093372 8 C 6.0000 0 12.011 4.678142 0.059881 -0.001079 9 C 6.0000 0 12.011 -4.570612 0.958302 0.053457 10 C 6.0000 0 12.011 -6.676717 2.481560 0.152028 11 C 6.0000 0 12.011 -6.385548 5.091213 0.144701 12 C 6.0000 0 12.011 -3.998075 6.162951 0.006505 13 C 6.0000 0 12.011 -1.846784 4.650833 -0.149136 14 H 1.0000 0 1.008 5.336003 7.306458 0.049043 15 H 1.0000 0 1.008 9.085030 4.661951 0.227418 16 H 1.0000 0 1.008 8.712932 -0.018982 0.173501 17 H 1.0000 0 1.008 4.478272 -1.980667 0.015167 18 H 1.0000 0 1.008 -8.022428 6.315689 0.260053 19 H 1.0000 0 1.008 -3.839136 8.198532 0.049367 20 H 1.0000 0 1.008 -4.763916 -1.082762 0.087581 21 H 1.0000 0 1.008 -8.545455 1.649948 0.254070 22 N 7.0000 0 14.007 0.550388 5.671147 -0.381015 23 C 6.0000 0 12.011 0.820709 8.354389 -0.784221 24 H 1.0000 0 1.008 -0.790253 9.061903 -1.840769 25 H 1.0000 0 1.008 2.499765 8.716517 -1.909654 26 H 1.0000 0 1.008 0.968971 9.401104 0.991122 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.084403609284 0.00000000 0.00000000 C 1 2 0 1.400655154717 119.59598171 0.00000000 C 1 2 3 1.401688997117 119.49432575 182.90761318 C 3 1 2 1.422274389745 119.12237407 179.42623518 C 5 3 1 1.393125273321 119.10008817 176.94281099 C 6 5 3 1.386693694716 120.84267576 2.25753115 C 7 6 5 1.389509285496 120.53081960 359.55575030 C 8 7 6 1.376384857363 119.44297856 358.98256333 C 4 1 2 1.406434468799 122.31252859 1.28408519 C 10 4 1 1.376441366272 121.61223959 178.80441094 C 11 10 4 1.389543273823 119.47990927 359.31500891 C 12 11 10 1.386782272607 120.50432840 0.82914364 C 13 12 11 1.393935279084 120.82267074 0.54595440 H 6 5 3 1.080660529882 120.62610260 182.98266831 H 7 6 5 1.083513933838 119.09102714 179.90273304 H 8 7 6 1.083572880209 120.35322192 179.64338194 H 9 8 7 1.085013386809 120.43426907 181.02580231 H 12 11 10 1.083460189888 120.36812555 181.25244827 H 13 12 11 1.080699757450 118.51736307 181.41892536 H 10 4 1 1.085068280249 117.99147585 359.08208358 H 11 10 4 1.083738104968 120.19362065 179.94414660 N 14 13 12 1.384103843409 121.99227916 177.61721584 C 23 14 13 1.442959729742 119.19777888 352.26746847 H 24 23 14 1.086047329708 109.72694205 328.94555080 H 24 23 14 1.086678810313 109.61047141 211.24705959 H 24 23 14 1.093418721218 112.24367905 90.17989687 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.049225840182 0.00000000 0.00000000 C 1 2 0 2.646854650480 119.59598171 0.00000000 C 1 2 3 2.648808329482 119.49432575 182.90761318 C 3 1 2 2.687709083908 119.12237407 179.42623518 C 5 3 1 2.632625236820 119.10008817 176.94281099 C 6 5 3 2.620471314648 120.84267576 2.25753115 C 7 6 5 2.625792010128 120.53081960 359.55575030 C 8 7 6 2.600990435291 119.44297856 358.98256333 C 4 1 2 2.657775971338 122.31252859 1.28408519 C 10 4 1 2.601097221654 121.61223959 178.80441094 C 11 10 4 2.625856238757 119.47990927 359.31500891 C 12 11 10 2.620638702603 120.50432840 0.82914364 C 13 12 11 2.634155925880 120.82267074 0.54595440 H 6 5 3 2.042152445215 120.62610260 182.98266831 H 7 6 5 2.047544597242 119.09102714 179.90273304 H 8 7 6 2.047655989739 120.35322192 179.64338194 H 9 8 7 2.050378152708 120.43426907 181.02580231 H 12 11 10 2.047443035895 120.36812555 181.25244827 H 13 12 11 2.042226574576 118.51736307 181.41892536 H 10 4 1 2.050481886275 117.99147585 359.08208358 H 11 10 4 2.047968219284 120.19362065 179.94414660 N 14 13 12 2.615577204950 121.99227916 177.61721584 C 23 14 13 2.726798711489 119.19777888 352.26746847 H 24 23 14 2.052332021625 109.72694205 328.94555080 H 24 23 14 2.053525347027 109.61047141 211.24705959 H 24 23 14 2.066261932805 112.24367905 90.17989687 --------------------- BASIS SET INFORMATION --------------------- There are 3 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 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 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 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22N basis set group => 3 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 ------------------------------- AUXILIARY 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 3 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 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 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22N basis set group => 3 Atom 23C basis set group => 1 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H 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 ... 372 # of primitive gaussian functions ... 786 # of contracted shells ... 213 # of contracted basis functions ... 537 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 456 # of primitive gaussian functions ... 1242 # of contracted shells ... 285 # of contracted aux-basis functions ... 867 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.003 sec) 18988 of 22791 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.048 sec) Shell pair data done in ( 0.054 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.609 sec ( 0.010 min) One electron matrix time ... 0.165 sec ( 0.003 min) = 27.1% Schwartz matrix evaluation time ... 0.331 sec ( 0.006 min) = 54.4% Two index repulsion integral time ... 0.020 sec ( 0.000 min) = 3.3% Cholesky decomposition of V ... 0.016 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 .... 867 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... AcrH2yl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 103 Basis Dimension Dim .... 537 Nuclear Repulsion ENuc .... 912.8032050731 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 ... 5.795e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.090 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: AcrH2yl.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) ... 34414 ( 0.0 sec) # of grid points (after weights+screening) ... 30979 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 30979 Total number of batches ... 497 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 136.38 (64.03%) Average number of basis functions per batch ... 360.00 (67.04%) Average number of large shells per batch ... 103.17 (75.65%) Average number of large basis fcns per batch ... 268.23 (74.51%) Maximum spatial batch extension ... 6.78, 18.73, 34.43 au Average spatial batch extension ... 0.29, 0.37, 0.55 au Time for grid setup = 0.155 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) ... 12526 ( 0.0 sec) # of grid points (after weights+screening) ... 11432 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 11432 Total number of batches ... 191 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 142.24 (66.78%) Average number of basis functions per batch ... 377.60 (70.32%) Average number of large shells per batch ... 108.56 (76.32%) Average number of large basis fcns per batch ... 283.76 (75.15%) Maximum spatial batch extension ... 4.95, 14.85, 25.07 au Average spatial batch extension ... 0.35, 0.42, 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 ... 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) ... 15822 ( 0.0 sec) # of grid points (after weights+screening) ... 14406 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14406 Total number of batches ... 240 Average number of points per batch ... 60 Average number of grid points per atom ... 534 Average number of shells per batch ... 140.74 (66.08%) Average number of basis functions per batch ... 373.71 (69.59%) Average number of large shells per batch ... 106.65 (75.77%) Average number of large basis fcns per batch ... 278.13 (74.42%) Maximum spatial batch extension ... 5.46, 16.94, 25.36 au Average spatial batch extension ... 0.33, 0.39, 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) ... 30036 ( 0.0 sec) # of grid points (after weights+screening) ... 27137 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27137 Total number of batches ... 436 Average number of points per batch ... 62 Average number of grid points per atom ... 1005 Average number of shells per batch ... 137.73 (64.66%) Average number of basis functions per batch ... 364.66 (67.91%) Average number of large shells per batch ... 104.89 (76.16%) Average number of large basis fcns per batch ... 274.39 (75.25%) Maximum spatial batch extension ... 6.22, 17.87, 31.09 au Average spatial batch extension ... 0.30, 0.37, 0.60 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 = 0.514 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 782 GEPOL Volume ... 1603.1963 GEPOL Surface-area ... 815.4585 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 -594.36799387 -594.3679938683 0.000247 0.000247 0.000071 0.000001 *** Restarting incremental Fock matrix formation *** 1 -594.36799494 -0.0000010679 0.000224 0.000269 0.000636 0.000011 2 -594.36799974 -0.0000047998 0.000017 0.000114 0.000039 0.000001 3 -594.36799970 0.0000000377 0.000040 0.000106 0.000032 0.000000 4 -594.36799976 -0.0000000576 0.000007 0.000024 0.000024 0.000000 5 -594.36799973 0.0000000244 0.000008 0.000015 0.000011 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 118310 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 118310 Total number of batches ... 1863 Average number of points per batch ... 63 Average number of grid points per atom ... 4382 Average number of shells per batch ... 126.97 (59.61%) Average number of basis functions per batch ... 331.15 (61.67%) Average number of large shells per batch ... 93.87 (73.93%) Average number of large basis fcns per batch ... 240.25 (72.55%) Maximum spatial batch extension ... 6.69, 20.26, 15.96 au Average spatial batch extension ... 0.21, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001416058 Integrated number of electrons ... 102.999953659 Previous integrated no of electrons ... 103.018757326 Old exchange energy = -9.704449414 Eh New exchange energy = -9.704442717 Eh Exchange energy change after final integration = 0.000006697 Eh Total energy after final integration = -594.366577002 Eh Final COS-X integration done in = 12.251 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -594.36657700 Eh -16173.53681 eV Components: Nuclear Repulsion : 912.80320507 Eh 24838.63798 eV Electronic Energy : -1507.16978207 Eh -41012.17479 eV One Electron Energy: -2615.47533619 Eh -71170.70215 eV Two Electron Energy: 1108.30555412 Eh 30158.52736 eV CPCM Dielectric : -0.01210488 Eh -0.32939 eV Virial components: Potential Energy : -1186.07032255 Eh -32274.61429 eV Kinetic Energy : 591.70374555 Eh 16101.07748 eV Virial Ratio : 2.00450028 DFT components: N(Alpha) : 51.999975018250 electrons N(Beta) : 50.999978640393 electrons N(Total) : 102.999953658643 electrons E(X) : -72.468997870875 Eh E(C) : -4.091233548411 Eh E(XC) : -76.560231419286 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03634385 Charge-correction : 0.00005241 Eh 0.00143 eV Free-energy (cav+disp) : 0.00456655 Eh 0.12426 eV Corrected G(solv) : -594.36195804 Eh -16173.41112 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.5846e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.6917e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5881e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2973e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (AcrH2yl.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2yl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2yl.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 : 0.760945 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010945 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.217402 -386.8752 1 1.0000 -10.086875 -274.4778 2 1.0000 -10.086416 -274.4653 3 1.0000 -10.060110 -273.7495 4 1.0000 -10.050297 -273.4825 5 1.0000 -10.050254 -273.4813 6 1.0000 -10.034780 -273.0602 7 1.0000 -10.034670 -273.0573 8 1.0000 -10.034633 -273.0563 9 1.0000 -10.034098 -273.0417 10 1.0000 -10.034094 -273.0416 11 1.0000 -10.034027 -273.0397 12 1.0000 -10.033790 -273.0333 13 1.0000 -10.030837 -272.9529 14 1.0000 -10.030772 -272.9512 15 1.0000 -0.962696 -26.1963 16 1.0000 -0.835987 -22.7484 17 1.0000 -0.832743 -22.6601 18 1.0000 -0.777382 -21.1536 19 1.0000 -0.740979 -20.1631 20 1.0000 -0.722965 -19.6729 21 1.0000 -0.716339 -19.4926 22 1.0000 -0.683579 -18.6011 23 1.0000 -0.641390 -17.4531 24 1.0000 -0.615010 -16.7353 25 1.0000 -0.577463 -15.7136 26 1.0000 -0.575429 -15.6582 27 1.0000 -0.531485 -14.4624 28 1.0000 -0.529829 -14.4174 29 1.0000 -0.498796 -13.5729 30 1.0000 -0.459187 -12.4951 31 1.0000 -0.456597 -12.4246 32 1.0000 -0.446806 -12.1582 33 1.0000 -0.443073 -12.0566 34 1.0000 -0.440154 -11.9772 35 1.0000 -0.421421 -11.4674 36 1.0000 -0.409478 -11.1425 37 1.0000 -0.399911 -10.8821 38 1.0000 -0.386654 -10.5214 39 1.0000 -0.377898 -10.2831 40 1.0000 -0.370097 -10.0708 41 1.0000 -0.360917 -9.8210 42 1.0000 -0.357722 -9.7341 43 1.0000 -0.332862 -9.0576 44 1.0000 -0.325646 -8.8613 45 1.0000 -0.319366 -8.6904 46 1.0000 -0.313944 -8.5428 47 1.0000 -0.301464 -8.2032 48 1.0000 -0.257808 -7.0153 49 1.0000 -0.249954 -6.8016 50 1.0000 -0.216581 -5.8935 51 1.0000 -0.136241 -3.7073 52 0.0000 -0.035311 -0.9609 53 0.0000 -0.025246 -0.6870 54 0.0000 -0.010410 -0.2833 55 0.0000 0.026470 0.7203 56 0.0000 0.037631 1.0240 57 0.0000 0.052882 1.4390 58 0.0000 0.053345 1.4516 59 0.0000 0.064204 1.7471 60 0.0000 0.075794 2.0625 61 0.0000 0.082340 2.2406 62 0.0000 0.097916 2.6644 63 0.0000 0.099100 2.6967 64 0.0000 0.104267 2.8373 65 0.0000 0.114854 3.1253 66 0.0000 0.118616 3.2277 67 0.0000 0.121285 3.3003 68 0.0000 0.123323 3.3558 69 0.0000 0.135657 3.6914 70 0.0000 0.138410 3.7663 71 0.0000 0.140403 3.8206 72 0.0000 0.145751 3.9661 73 0.0000 0.173585 4.7235 74 0.0000 0.181733 4.9452 75 0.0000 0.182284 4.9602 76 0.0000 0.185018 5.0346 77 0.0000 0.191386 5.2079 78 0.0000 0.199366 5.4250 79 0.0000 0.206196 5.6109 80 0.0000 0.209426 5.6988 81 0.0000 0.216092 5.8802 82 0.0000 0.226158 6.1541 83 0.0000 0.230010 6.2589 84 0.0000 0.232216 6.3189 85 0.0000 0.248002 6.7485 86 0.0000 0.248542 6.7632 87 0.0000 0.252562 6.8726 88 0.0000 0.254665 6.9298 89 0.0000 0.259422 7.0592 90 0.0000 0.261765 7.1230 91 0.0000 0.265347 7.2205 92 0.0000 0.278371 7.5749 93 0.0000 0.282181 7.6785 94 0.0000 0.284430 7.7397 95 0.0000 0.292127 7.9492 96 0.0000 0.318368 8.6632 97 0.0000 0.322017 8.7625 98 0.0000 0.322330 8.7711 99 0.0000 0.332889 9.0584 100 0.0000 0.334152 9.0927 101 0.0000 0.338805 9.2194 102 0.0000 0.349025 9.4975 103 0.0000 0.355810 9.6821 104 0.0000 0.364722 9.9246 105 0.0000 0.367371 9.9967 106 0.0000 0.377328 10.2676 107 0.0000 0.378966 10.3122 108 0.0000 0.384782 10.4704 109 0.0000 0.385073 10.4784 110 0.0000 0.386990 10.5305 111 0.0000 0.390883 10.6365 112 0.0000 0.397433 10.8147 113 0.0000 0.410992 11.1837 114 0.0000 0.414386 11.2760 115 0.0000 0.420624 11.4458 116 0.0000 0.426578 11.6078 117 0.0000 0.429934 11.6991 118 0.0000 0.439493 11.9592 119 0.0000 0.451739 12.2924 120 0.0000 0.454765 12.3748 121 0.0000 0.466521 12.6947 122 0.0000 0.468846 12.7580 123 0.0000 0.470115 12.7925 124 0.0000 0.478705 13.0262 125 0.0000 0.483943 13.1688 126 0.0000 0.485480 13.2106 127 0.0000 0.490494 13.3470 128 0.0000 0.497848 13.5471 129 0.0000 0.511308 13.9134 130 0.0000 0.513489 13.9727 131 0.0000 0.518725 14.1152 132 0.0000 0.523143 14.2354 133 0.0000 0.534427 14.5425 134 0.0000 0.536923 14.6104 135 0.0000 0.569206 15.4889 136 0.0000 0.574309 15.6277 137 0.0000 0.604770 16.4566 138 0.0000 0.608277 16.5521 139 0.0000 0.612445 16.6655 140 0.0000 0.626212 17.0401 141 0.0000 0.638541 17.3756 142 0.0000 0.638793 17.3824 143 0.0000 0.639865 17.4116 144 0.0000 0.648758 17.6536 145 0.0000 0.653236 17.7755 146 0.0000 0.665238 18.1020 147 0.0000 0.670401 18.2425 148 0.0000 0.671407 18.2699 149 0.0000 0.686616 18.6838 150 0.0000 0.690939 18.8014 151 0.0000 0.695350 18.9214 152 0.0000 0.695890 18.9361 153 0.0000 0.706089 19.2136 154 0.0000 0.713951 19.4276 155 0.0000 0.730343 19.8736 156 0.0000 0.736296 20.0356 157 0.0000 0.743712 20.2374 158 0.0000 0.753310 20.4986 159 0.0000 0.756136 20.5755 160 0.0000 0.760381 20.6910 161 0.0000 0.764902 20.8140 162 0.0000 0.771214 20.9858 163 0.0000 0.783277 21.3140 164 0.0000 0.798958 21.7408 165 0.0000 0.824932 22.4475 166 0.0000 0.829853 22.5814 167 0.0000 0.838532 22.8176 168 0.0000 0.840155 22.8618 169 0.0000 0.841367 22.8947 170 0.0000 0.857820 23.3425 171 0.0000 0.875481 23.8230 172 0.0000 0.877050 23.8658 173 0.0000 0.891376 24.2556 174 0.0000 0.900980 24.5169 175 0.0000 0.906232 24.6598 176 0.0000 0.908993 24.7349 177 0.0000 0.920915 25.0594 178 0.0000 0.942238 25.6396 179 0.0000 0.943916 25.6853 180 0.0000 0.962312 26.1858 181 0.0000 0.962958 26.2034 182 0.0000 0.982131 26.7251 183 0.0000 0.998898 27.1814 184 0.0000 1.016079 27.6489 185 0.0000 1.040181 28.3048 186 0.0000 1.049017 28.5452 187 0.0000 1.058524 28.8039 188 0.0000 1.074515 29.2391 189 0.0000 1.077054 29.3081 190 0.0000 1.093517 29.7561 191 0.0000 1.104073 30.0434 192 0.0000 1.122219 30.5371 193 0.0000 1.131753 30.7966 194 0.0000 1.134783 30.8790 195 0.0000 1.149921 31.2910 196 0.0000 1.180096 32.1120 197 0.0000 1.184933 32.2437 198 0.0000 1.186081 32.2749 199 0.0000 1.191305 32.4170 200 0.0000 1.205562 32.8050 201 0.0000 1.207909 32.8689 202 0.0000 1.225820 33.3563 203 0.0000 1.230480 33.4831 204 0.0000 1.247359 33.9424 205 0.0000 1.252593 34.0848 206 0.0000 1.256393 34.1882 207 0.0000 1.269666 34.5494 208 0.0000 1.277424 34.7605 209 0.0000 1.282333 34.8940 210 0.0000 1.288814 35.0704 211 0.0000 1.303904 35.4810 212 0.0000 1.316333 35.8192 213 0.0000 1.335798 36.3489 214 0.0000 1.360313 37.0160 215 0.0000 1.372923 37.3591 216 0.0000 1.375757 37.4362 217 0.0000 1.391003 37.8511 218 0.0000 1.417202 38.5640 219 0.0000 1.421215 38.6732 220 0.0000 1.432714 38.9861 221 0.0000 1.434782 39.0424 222 0.0000 1.436636 39.0929 223 0.0000 1.470215 40.0066 224 0.0000 1.473382 40.0928 225 0.0000 1.477088 40.1936 226 0.0000 1.482639 40.3447 227 0.0000 1.483057 40.3560 228 0.0000 1.484692 40.4005 229 0.0000 1.508754 41.0553 230 0.0000 1.516879 41.2764 231 0.0000 1.524191 41.4754 232 0.0000 1.529268 41.6135 233 0.0000 1.552006 42.2322 234 0.0000 1.564237 42.5651 235 0.0000 1.578466 42.9522 236 0.0000 1.583172 43.0803 237 0.0000 1.587558 43.1997 238 0.0000 1.588508 43.2255 239 0.0000 1.603377 43.6301 240 0.0000 1.612773 43.8858 241 0.0000 1.616886 43.9977 242 0.0000 1.623974 44.1906 243 0.0000 1.636910 44.5426 244 0.0000 1.640350 44.6362 245 0.0000 1.644623 44.7525 246 0.0000 1.653641 44.9978 247 0.0000 1.659915 45.1686 248 0.0000 1.675516 45.5931 249 0.0000 1.681227 45.7485 250 0.0000 1.702861 46.3372 251 0.0000 1.713486 46.6263 252 0.0000 1.724463 46.9250 253 0.0000 1.727676 47.0125 254 0.0000 1.731977 47.1295 255 0.0000 1.748762 47.5862 256 0.0000 1.772222 48.2246 257 0.0000 1.781332 48.4725 258 0.0000 1.808201 49.2036 259 0.0000 1.815761 49.4094 260 0.0000 1.825190 49.6659 261 0.0000 1.837371 49.9974 262 0.0000 1.857735 50.5515 263 0.0000 1.890289 51.4374 264 0.0000 1.906348 51.8744 265 0.0000 1.909169 51.9511 266 0.0000 1.937041 52.7096 267 0.0000 1.943109 52.8747 268 0.0000 1.949842 53.0579 269 0.0000 1.965091 53.4728 270 0.0000 1.981888 53.9299 271 0.0000 1.985895 54.0390 272 0.0000 1.996394 54.3246 273 0.0000 2.023086 55.0510 274 0.0000 2.066676 56.2371 275 0.0000 2.070909 56.3523 276 0.0000 2.075109 56.4666 277 0.0000 2.076686 56.5095 278 0.0000 2.089481 56.8577 279 0.0000 2.096170 57.0397 280 0.0000 2.114804 57.5467 281 0.0000 2.131347 57.9969 282 0.0000 2.141785 58.2809 283 0.0000 2.144756 58.3618 284 0.0000 2.162694 58.8499 285 0.0000 2.175430 59.1965 286 0.0000 2.182990 59.4022 287 0.0000 2.199958 59.8639 288 0.0000 2.213070 60.2207 289 0.0000 2.227756 60.6203 290 0.0000 2.230535 60.6959 291 0.0000 2.258714 61.4627 292 0.0000 2.280223 62.0480 293 0.0000 2.288881 62.2836 294 0.0000 2.299969 62.5853 295 0.0000 2.307880 62.8006 296 0.0000 2.329546 63.3902 297 0.0000 2.337548 63.6079 298 0.0000 2.367278 64.4169 299 0.0000 2.375337 64.6362 300 0.0000 2.395112 65.1743 301 0.0000 2.421264 65.8860 302 0.0000 2.429215 66.1023 303 0.0000 2.432942 66.2037 304 0.0000 2.453906 66.7742 305 0.0000 2.461651 66.9849 306 0.0000 2.491623 67.8005 307 0.0000 2.504850 68.1604 308 0.0000 2.520293 68.5807 309 0.0000 2.525351 68.7183 310 0.0000 2.530874 68.8686 311 0.0000 2.540478 69.1299 312 0.0000 2.556105 69.5552 313 0.0000 2.563403 69.7537 314 0.0000 2.581755 70.2531 315 0.0000 2.587308 70.4042 316 0.0000 2.596781 70.6620 317 0.0000 2.599374 70.7326 318 0.0000 2.609707 71.0137 319 0.0000 2.621537 71.3356 320 0.0000 2.628974 71.5380 321 0.0000 2.634310 71.6832 322 0.0000 2.643214 71.9255 323 0.0000 2.659540 72.3698 324 0.0000 2.667475 72.5857 325 0.0000 2.685191 73.0677 326 0.0000 2.685879 73.0865 327 0.0000 2.704564 73.5949 328 0.0000 2.710832 73.7655 329 0.0000 2.720894 74.0393 330 0.0000 2.724746 74.1441 331 0.0000 2.725766 74.1719 332 0.0000 2.737516 74.4916 333 0.0000 2.745913 74.7201 334 0.0000 2.756256 75.0015 335 0.0000 2.756901 75.0191 336 0.0000 2.764107 75.2152 337 0.0000 2.773793 75.4787 338 0.0000 2.787270 75.8455 339 0.0000 2.792744 75.9944 340 0.0000 2.797344 76.1196 341 0.0000 2.808207 76.4152 342 0.0000 2.827898 76.9510 343 0.0000 2.829485 76.9942 344 0.0000 2.841894 77.3319 345 0.0000 2.854363 77.6712 346 0.0000 2.856487 77.7290 347 0.0000 2.862184 77.8840 348 0.0000 2.875229 78.2390 349 0.0000 2.890446 78.6530 350 0.0000 2.901169 78.9448 351 0.0000 2.905741 79.0692 352 0.0000 2.909124 79.1613 353 0.0000 2.932119 79.7870 354 0.0000 2.935146 79.8694 355 0.0000 2.940785 80.0228 356 0.0000 2.944018 80.1108 357 0.0000 2.960783 80.5670 358 0.0000 2.962721 80.6197 359 0.0000 2.975052 80.9553 360 0.0000 2.989247 81.3416 361 0.0000 3.004430 81.7547 362 0.0000 3.021972 82.2321 363 0.0000 3.039337 82.7046 364 0.0000 3.053457 83.0888 365 0.0000 3.062969 83.3476 366 0.0000 3.064068 83.3775 367 0.0000 3.086478 83.9873 368 0.0000 3.086693 83.9932 369 0.0000 3.094232 84.1983 370 0.0000 3.100079 84.3574 371 0.0000 3.109013 84.6005 372 0.0000 3.117848 84.8410 373 0.0000 3.123031 84.9820 374 0.0000 3.124836 85.0311 375 0.0000 3.140449 85.4560 376 0.0000 3.157263 85.9135 377 0.0000 3.160870 86.0117 378 0.0000 3.171886 86.3114 379 0.0000 3.176688 86.4421 380 0.0000 3.194028 86.9139 381 0.0000 3.209744 87.3416 382 0.0000 3.219421 87.6049 383 0.0000 3.228839 87.8612 384 0.0000 3.232578 87.9629 385 0.0000 3.241319 88.2008 386 0.0000 3.249950 88.4356 387 0.0000 3.263799 88.8125 388 0.0000 3.269044 88.9552 389 0.0000 3.270903 89.0058 390 0.0000 3.282982 89.3345 391 0.0000 3.301531 89.8392 392 0.0000 3.304635 89.9237 393 0.0000 3.314292 90.1865 394 0.0000 3.314905 90.2032 395 0.0000 3.325180 90.4827 396 0.0000 3.328953 90.5854 397 0.0000 3.341506 90.9270 398 0.0000 3.351792 91.2069 399 0.0000 3.360176 91.4350 400 0.0000 3.370128 91.7059 401 0.0000 3.390103 92.2494 402 0.0000 3.392763 92.3218 403 0.0000 3.394530 92.3698 404 0.0000 3.394742 92.3756 405 0.0000 3.413459 92.8849 406 0.0000 3.413855 92.8957 407 0.0000 3.437160 93.5299 408 0.0000 3.440068 93.6090 409 0.0000 3.456788 94.0640 410 0.0000 3.460401 94.1623 411 0.0000 3.461943 94.2043 412 0.0000 3.469333 94.4053 413 0.0000 3.482137 94.7538 414 0.0000 3.495898 95.1282 415 0.0000 3.497623 95.1752 416 0.0000 3.517367 95.7124 417 0.0000 3.519006 95.7570 418 0.0000 3.525714 95.9396 419 0.0000 3.528555 96.0169 420 0.0000 3.577226 97.3413 421 0.0000 3.580380 97.4271 422 0.0000 3.594962 97.8239 423 0.0000 3.598868 97.9302 424 0.0000 3.604253 98.0767 425 0.0000 3.634690 98.9050 426 0.0000 3.636427 98.9522 427 0.0000 3.658917 99.5642 428 0.0000 3.659633 99.5837 429 0.0000 3.675035 100.0028 430 0.0000 3.728361 101.4539 431 0.0000 3.744320 101.8881 432 0.0000 3.777833 102.8001 433 0.0000 3.810642 103.6928 434 0.0000 3.820711 103.9668 435 0.0000 3.843702 104.5925 436 0.0000 3.845874 104.6516 437 0.0000 3.853546 104.8603 438 0.0000 3.861411 105.0743 439 0.0000 3.880224 105.5863 440 0.0000 3.896368 106.0256 441 0.0000 3.902571 106.1944 442 0.0000 3.913261 106.4852 443 0.0000 3.935083 107.0790 444 0.0000 3.942402 107.2782 445 0.0000 3.959376 107.7401 446 0.0000 3.978394 108.2576 447 0.0000 4.025892 109.5501 448 0.0000 4.026724 109.5727 449 0.0000 4.048089 110.1541 450 0.0000 4.064947 110.6128 451 0.0000 4.108537 111.7990 452 0.0000 4.109290 111.8195 453 0.0000 4.111340 111.8753 454 0.0000 4.128041 112.3297 455 0.0000 4.133017 112.4651 456 0.0000 4.152409 112.9928 457 0.0000 4.169274 113.4517 458 0.0000 4.175878 113.6314 459 0.0000 4.188262 113.9684 460 0.0000 4.191392 114.0536 461 0.0000 4.194698 114.1435 462 0.0000 4.206283 114.4588 463 0.0000 4.225048 114.9694 464 0.0000 4.240799 115.3980 465 0.0000 4.256040 115.8127 466 0.0000 4.262879 115.9988 467 0.0000 4.290272 116.7442 468 0.0000 4.291381 116.7744 469 0.0000 4.327917 117.7686 470 0.0000 4.334593 117.9503 471 0.0000 4.366580 118.8207 472 0.0000 4.373417 119.0067 473 0.0000 4.377183 119.1092 474 0.0000 4.394216 119.5727 475 0.0000 4.436673 120.7280 476 0.0000 4.464861 121.4950 477 0.0000 4.500651 122.4689 478 0.0000 4.522772 123.0709 479 0.0000 4.530355 123.2772 480 0.0000 4.575417 124.5034 481 0.0000 4.590962 124.9264 482 0.0000 4.620039 125.7176 483 0.0000 4.647247 126.4580 484 0.0000 4.651050 126.5615 485 0.0000 4.676035 127.2414 486 0.0000 4.687127 127.5432 487 0.0000 4.715368 128.3117 488 0.0000 4.778912 130.0408 489 0.0000 4.784631 130.1964 490 0.0000 4.819052 131.1331 491 0.0000 4.834313 131.5484 492 0.0000 4.918803 133.8474 493 0.0000 4.924349 133.9984 494 0.0000 4.984757 135.6421 495 0.0000 4.993552 135.8815 496 0.0000 5.012397 136.3943 497 0.0000 5.020123 136.6045 498 0.0000 5.047188 137.3410 499 0.0000 5.105941 138.9397 500 0.0000 5.107123 138.9719 501 0.0000 5.119424 139.3066 502 0.0000 5.176265 140.8533 503 0.0000 5.196208 141.3960 504 0.0000 5.231338 142.3519 505 0.0000 5.260237 143.1383 506 0.0000 5.272585 143.4743 507 0.0000 5.288953 143.9197 508 0.0000 5.301080 144.2497 509 0.0000 5.400519 146.9556 510 0.0000 5.406327 147.1136 511 0.0000 5.437092 147.9508 512 0.0000 5.486615 149.2984 513 0.0000 5.556012 151.1868 514 0.0000 5.614491 152.7781 515 0.0000 5.629571 153.1884 516 0.0000 5.660189 154.0216 517 0.0000 5.759033 156.7113 518 0.0000 5.917517 161.0238 519 0.0000 5.967789 162.3918 520 0.0000 6.055225 164.7711 521 0.0000 6.370180 173.3414 522 0.0000 22.123017 601.9979 523 0.0000 22.411488 609.8476 524 0.0000 22.472831 611.5168 525 0.0000 22.608545 615.2098 526 0.0000 22.644703 616.1937 527 0.0000 22.650442 616.3499 528 0.0000 22.682650 617.2263 529 0.0000 22.809595 620.6806 530 0.0000 22.873151 622.4101 531 0.0000 22.885313 622.7410 532 0.0000 22.975032 625.1824 533 0.0000 23.047586 627.1567 534 0.0000 23.396018 636.6380 535 0.0000 23.569425 641.3567 536 0.0000 33.058834 899.5766 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.214678 -386.8011 1 1.0000 -10.085937 -274.4523 2 1.0000 -10.085472 -274.4396 3 1.0000 -10.060240 -273.7531 4 1.0000 -10.051248 -273.5084 5 1.0000 -10.051212 -273.5074 6 1.0000 -10.034299 -273.0471 7 1.0000 -10.034050 -273.0404 8 1.0000 -10.032873 -273.0084 9 1.0000 -10.032755 -273.0051 10 1.0000 -10.032362 -272.9944 11 1.0000 -10.032346 -272.9940 12 1.0000 -10.031170 -272.9620 13 1.0000 -10.031113 -272.9605 14 1.0000 -10.029357 -272.9127 15 1.0000 -0.957970 -26.0677 16 1.0000 -0.833247 -22.6738 17 1.0000 -0.828753 -22.5515 18 1.0000 -0.772541 -21.0219 19 1.0000 -0.738218 -20.0879 20 1.0000 -0.720102 -19.5950 21 1.0000 -0.713910 -19.4265 22 1.0000 -0.680595 -18.5199 23 1.0000 -0.634355 -17.2617 24 1.0000 -0.613790 -16.7021 25 1.0000 -0.574657 -15.6372 26 1.0000 -0.573014 -15.5925 27 1.0000 -0.528864 -14.3911 28 1.0000 -0.526499 -14.3268 29 1.0000 -0.496653 -13.5146 30 1.0000 -0.457793 -12.4572 31 1.0000 -0.450652 -12.2629 32 1.0000 -0.444755 -12.1024 33 1.0000 -0.439908 -11.9705 34 1.0000 -0.438404 -11.9296 35 1.0000 -0.420218 -11.4347 36 1.0000 -0.408149 -11.1063 37 1.0000 -0.397340 -10.8122 38 1.0000 -0.381340 -10.3768 39 1.0000 -0.374603 -10.1935 40 1.0000 -0.368426 -10.0254 41 1.0000 -0.356326 -9.6961 42 1.0000 -0.355784 -9.6814 43 1.0000 -0.331804 -9.0288 44 1.0000 -0.323435 -8.8011 45 1.0000 -0.316825 -8.6213 46 1.0000 -0.306688 -8.3454 47 1.0000 -0.287809 -7.8317 48 1.0000 -0.251683 -6.8486 49 1.0000 -0.242279 -6.5928 50 1.0000 -0.206106 -5.6084 51 0.0000 -0.093769 -2.5516 52 0.0000 -0.031864 -0.8671 53 0.0000 -0.017165 -0.4671 54 0.0000 -0.001253 -0.0341 55 0.0000 0.037804 1.0287 56 0.0000 0.038778 1.0552 57 0.0000 0.053599 1.4585 58 0.0000 0.053848 1.4653 59 0.0000 0.065498 1.7823 60 0.0000 0.076112 2.0711 61 0.0000 0.083074 2.2606 62 0.0000 0.098631 2.6839 63 0.0000 0.099881 2.7179 64 0.0000 0.105220 2.8632 65 0.0000 0.115717 3.1488 66 0.0000 0.120051 3.2667 67 0.0000 0.122877 3.3437 68 0.0000 0.125454 3.4138 69 0.0000 0.136449 3.7130 70 0.0000 0.140530 3.8240 71 0.0000 0.143480 3.9043 72 0.0000 0.147007 4.0003 73 0.0000 0.175502 4.7757 74 0.0000 0.182172 4.9572 75 0.0000 0.185056 5.0356 76 0.0000 0.188727 5.1355 77 0.0000 0.193259 5.2588 78 0.0000 0.200791 5.4638 79 0.0000 0.207083 5.6350 80 0.0000 0.210186 5.7195 81 0.0000 0.218379 5.9424 82 0.0000 0.228873 6.2280 83 0.0000 0.231969 6.3122 84 0.0000 0.236023 6.4225 85 0.0000 0.249774 6.7967 86 0.0000 0.251192 6.8353 87 0.0000 0.254617 6.9285 88 0.0000 0.257259 7.0004 89 0.0000 0.261581 7.1180 90 0.0000 0.263733 7.1765 91 0.0000 0.267934 7.2909 92 0.0000 0.279627 7.6090 93 0.0000 0.284330 7.7370 94 0.0000 0.287124 7.8130 95 0.0000 0.292993 7.9727 96 0.0000 0.319782 8.7017 97 0.0000 0.323255 8.7962 98 0.0000 0.325020 8.8442 99 0.0000 0.334176 9.0934 100 0.0000 0.336759 9.1637 101 0.0000 0.340956 9.2779 102 0.0000 0.351772 9.5722 103 0.0000 0.357638 9.7318 104 0.0000 0.367813 10.0087 105 0.0000 0.368373 10.0239 106 0.0000 0.378943 10.3116 107 0.0000 0.382267 10.4020 108 0.0000 0.386271 10.5110 109 0.0000 0.386652 10.5213 110 0.0000 0.388487 10.5713 111 0.0000 0.391762 10.6604 112 0.0000 0.399535 10.8719 113 0.0000 0.412644 11.2286 114 0.0000 0.416130 11.3235 115 0.0000 0.421988 11.4829 116 0.0000 0.430039 11.7020 117 0.0000 0.430570 11.7164 118 0.0000 0.442593 12.0436 119 0.0000 0.453205 12.3323 120 0.0000 0.455396 12.3919 121 0.0000 0.467484 12.7209 122 0.0000 0.469949 12.7880 123 0.0000 0.470967 12.8157 124 0.0000 0.480653 13.0792 125 0.0000 0.486211 13.2305 126 0.0000 0.488173 13.2839 127 0.0000 0.492340 13.3972 128 0.0000 0.498482 13.5644 129 0.0000 0.512405 13.9432 130 0.0000 0.514472 13.9995 131 0.0000 0.519607 14.1392 132 0.0000 0.525086 14.2883 133 0.0000 0.535794 14.5797 134 0.0000 0.539027 14.6677 135 0.0000 0.569863 15.5068 136 0.0000 0.575954 15.6725 137 0.0000 0.606377 16.5004 138 0.0000 0.609500 16.5853 139 0.0000 0.614937 16.7333 140 0.0000 0.627983 17.0883 141 0.0000 0.640091 17.4178 142 0.0000 0.640326 17.4242 143 0.0000 0.641572 17.4581 144 0.0000 0.650198 17.6928 145 0.0000 0.654812 17.8183 146 0.0000 0.667541 18.1647 147 0.0000 0.672485 18.2993 148 0.0000 0.674077 18.3426 149 0.0000 0.688659 18.7394 150 0.0000 0.692637 18.8476 151 0.0000 0.697711 18.9857 152 0.0000 0.699587 19.0367 153 0.0000 0.707786 19.2598 154 0.0000 0.717835 19.5333 155 0.0000 0.735108 20.0033 156 0.0000 0.739477 20.1222 157 0.0000 0.745427 20.2841 158 0.0000 0.755543 20.5594 159 0.0000 0.757268 20.6063 160 0.0000 0.762054 20.7365 161 0.0000 0.767273 20.8786 162 0.0000 0.773354 21.0440 163 0.0000 0.785609 21.3775 164 0.0000 0.800453 21.7814 165 0.0000 0.827812 22.5259 166 0.0000 0.831841 22.6356 167 0.0000 0.841590 22.9008 168 0.0000 0.842764 22.9328 169 0.0000 0.844590 22.9825 170 0.0000 0.859568 23.3900 171 0.0000 0.876888 23.8613 172 0.0000 0.879744 23.9390 173 0.0000 0.893985 24.3266 174 0.0000 0.902414 24.5559 175 0.0000 0.908864 24.7314 176 0.0000 0.910799 24.7841 177 0.0000 0.922969 25.1153 178 0.0000 0.945702 25.7339 179 0.0000 0.946514 25.7559 180 0.0000 0.963476 26.2175 181 0.0000 0.966581 26.3020 182 0.0000 0.985574 26.8188 183 0.0000 1.001414 27.2499 184 0.0000 1.018869 27.7248 185 0.0000 1.043740 28.4016 186 0.0000 1.052131 28.6299 187 0.0000 1.060594 28.8602 188 0.0000 1.077117 29.3098 189 0.0000 1.080603 29.4047 190 0.0000 1.095380 29.8068 191 0.0000 1.105967 30.0949 192 0.0000 1.124007 30.5858 193 0.0000 1.132576 30.8190 194 0.0000 1.137940 30.9649 195 0.0000 1.154057 31.4035 196 0.0000 1.180678 32.1279 197 0.0000 1.187160 32.3043 198 0.0000 1.188699 32.3462 199 0.0000 1.193915 32.4881 200 0.0000 1.208876 32.8952 201 0.0000 1.209418 32.9099 202 0.0000 1.227530 33.4028 203 0.0000 1.234169 33.5834 204 0.0000 1.249671 34.0053 205 0.0000 1.254854 34.1463 206 0.0000 1.259058 34.2607 207 0.0000 1.272095 34.6155 208 0.0000 1.281944 34.8835 209 0.0000 1.283988 34.9391 210 0.0000 1.292028 35.1579 211 0.0000 1.310085 35.6492 212 0.0000 1.318093 35.8671 213 0.0000 1.339235 36.4424 214 0.0000 1.362691 37.0807 215 0.0000 1.374818 37.4107 216 0.0000 1.381357 37.5886 217 0.0000 1.393497 37.9190 218 0.0000 1.419191 38.6181 219 0.0000 1.425233 38.7826 220 0.0000 1.436799 39.0973 221 0.0000 1.437372 39.1129 222 0.0000 1.439099 39.1599 223 0.0000 1.472978 40.0818 224 0.0000 1.474755 40.1301 225 0.0000 1.479710 40.2650 226 0.0000 1.486144 40.4400 227 0.0000 1.487156 40.4676 228 0.0000 1.492949 40.6252 229 0.0000 1.512517 41.1577 230 0.0000 1.519378 41.3444 231 0.0000 1.526878 41.5485 232 0.0000 1.532053 41.6893 233 0.0000 1.554223 42.2926 234 0.0000 1.565416 42.5971 235 0.0000 1.581858 43.0445 236 0.0000 1.585752 43.1505 237 0.0000 1.588668 43.2299 238 0.0000 1.589382 43.2493 239 0.0000 1.605105 43.6771 240 0.0000 1.616946 43.9993 241 0.0000 1.620068 44.0843 242 0.0000 1.628667 44.3183 243 0.0000 1.641783 44.6752 244 0.0000 1.645392 44.7734 245 0.0000 1.645760 44.7834 246 0.0000 1.657713 45.1087 247 0.0000 1.662125 45.2287 248 0.0000 1.679833 45.7106 249 0.0000 1.683956 45.8228 250 0.0000 1.705465 46.4081 251 0.0000 1.715454 46.6799 252 0.0000 1.726975 46.9934 253 0.0000 1.729354 47.0581 254 0.0000 1.736052 47.2404 255 0.0000 1.751302 47.6554 256 0.0000 1.774828 48.2955 257 0.0000 1.782498 48.5042 258 0.0000 1.810662 49.2706 259 0.0000 1.818040 49.4714 260 0.0000 1.830915 49.8217 261 0.0000 1.841433 50.1079 262 0.0000 1.865279 50.7568 263 0.0000 1.893120 51.5144 264 0.0000 1.907548 51.9070 265 0.0000 1.911678 52.0194 266 0.0000 1.939679 52.7813 267 0.0000 1.944815 52.9211 268 0.0000 1.953238 53.1503 269 0.0000 1.967547 53.5397 270 0.0000 1.983782 53.9815 271 0.0000 1.988787 54.1176 272 0.0000 1.997563 54.3565 273 0.0000 2.024826 55.0983 274 0.0000 2.070386 56.3381 275 0.0000 2.073106 56.4121 276 0.0000 2.077756 56.5386 277 0.0000 2.079840 56.5953 278 0.0000 2.092609 56.9428 279 0.0000 2.098120 57.0927 280 0.0000 2.117109 57.6095 281 0.0000 2.133783 58.0632 282 0.0000 2.146595 58.4118 283 0.0000 2.147953 58.4488 284 0.0000 2.165872 58.9364 285 0.0000 2.178037 59.2674 286 0.0000 2.186554 59.4992 287 0.0000 2.201635 59.9095 288 0.0000 2.216441 60.3124 289 0.0000 2.229895 60.6785 290 0.0000 2.232014 60.7362 291 0.0000 2.262577 61.5678 292 0.0000 2.282532 62.1108 293 0.0000 2.290954 62.3400 294 0.0000 2.303105 62.6707 295 0.0000 2.309434 62.8429 296 0.0000 2.333172 63.4888 297 0.0000 2.341485 63.7150 298 0.0000 2.369654 64.4816 299 0.0000 2.377780 64.7027 300 0.0000 2.399183 65.2851 301 0.0000 2.422545 65.9208 302 0.0000 2.431251 66.1577 303 0.0000 2.437300 66.3223 304 0.0000 2.455345 66.8133 305 0.0000 2.464049 67.0502 306 0.0000 2.493793 67.8596 307 0.0000 2.507462 68.2315 308 0.0000 2.522531 68.6416 309 0.0000 2.527078 68.7653 310 0.0000 2.533386 68.9369 311 0.0000 2.542825 69.1938 312 0.0000 2.558516 69.6208 313 0.0000 2.566169 69.8290 314 0.0000 2.583870 70.3107 315 0.0000 2.589220 70.4563 316 0.0000 2.599139 70.7262 317 0.0000 2.601359 70.7866 318 0.0000 2.611513 71.0629 319 0.0000 2.623757 71.3961 320 0.0000 2.632480 71.6334 321 0.0000 2.638478 71.7966 322 0.0000 2.645462 71.9867 323 0.0000 2.662079 72.4388 324 0.0000 2.669750 72.6476 325 0.0000 2.688532 73.1587 326 0.0000 2.689381 73.1818 327 0.0000 2.706258 73.6410 328 0.0000 2.714259 73.8587 329 0.0000 2.723795 74.1182 330 0.0000 2.726881 74.2022 331 0.0000 2.729839 74.2827 332 0.0000 2.740345 74.5686 333 0.0000 2.755320 74.9761 334 0.0000 2.758952 75.0749 335 0.0000 2.759838 75.0990 336 0.0000 2.766986 75.2935 337 0.0000 2.776699 75.5578 338 0.0000 2.789536 75.9071 339 0.0000 2.798058 76.1390 340 0.0000 2.800396 76.2027 341 0.0000 2.811669 76.5094 342 0.0000 2.831282 77.0431 343 0.0000 2.832506 77.0764 344 0.0000 2.844198 77.3946 345 0.0000 2.857209 77.7486 346 0.0000 2.860953 77.8505 347 0.0000 2.865320 77.9693 348 0.0000 2.878719 78.3339 349 0.0000 2.893963 78.7487 350 0.0000 2.907080 79.1057 351 0.0000 2.908487 79.1439 352 0.0000 2.916723 79.3681 353 0.0000 2.933900 79.8355 354 0.0000 2.939091 79.9767 355 0.0000 2.945174 80.1423 356 0.0000 2.947177 80.1968 357 0.0000 2.963189 80.6325 358 0.0000 2.967339 80.7454 359 0.0000 2.979232 81.0690 360 0.0000 2.994253 81.4778 361 0.0000 3.006929 81.8227 362 0.0000 3.025911 82.3392 363 0.0000 3.043070 82.8061 364 0.0000 3.058313 83.2209 365 0.0000 3.066213 83.4359 366 0.0000 3.067304 83.4656 367 0.0000 3.088709 84.0480 368 0.0000 3.091271 84.1178 369 0.0000 3.097139 84.2774 370 0.0000 3.103030 84.4378 371 0.0000 3.113380 84.7194 372 0.0000 3.120479 84.9125 373 0.0000 3.125150 85.0397 374 0.0000 3.127536 85.1046 375 0.0000 3.144662 85.5706 376 0.0000 3.160763 86.0087 377 0.0000 3.164132 86.1004 378 0.0000 3.176957 86.4494 379 0.0000 3.181341 86.5687 380 0.0000 3.201139 87.1074 381 0.0000 3.212763 87.4237 382 0.0000 3.222103 87.6779 383 0.0000 3.232767 87.9681 384 0.0000 3.234669 88.0198 385 0.0000 3.243184 88.2515 386 0.0000 3.254040 88.5469 387 0.0000 3.265991 88.8721 388 0.0000 3.274152 89.0942 389 0.0000 3.274724 89.1098 390 0.0000 3.287404 89.4548 391 0.0000 3.303619 89.8960 392 0.0000 3.312630 90.1412 393 0.0000 3.316736 90.2530 394 0.0000 3.317868 90.2838 395 0.0000 3.327500 90.5459 396 0.0000 3.330938 90.6394 397 0.0000 3.344582 91.0107 398 0.0000 3.352831 91.2352 399 0.0000 3.364279 91.5467 400 0.0000 3.373371 91.7941 401 0.0000 3.393671 92.3465 402 0.0000 3.396131 92.4134 403 0.0000 3.398488 92.4776 404 0.0000 3.399172 92.4962 405 0.0000 3.415969 92.9532 406 0.0000 3.416886 92.9782 407 0.0000 3.439984 93.6067 408 0.0000 3.442617 93.6784 409 0.0000 3.459441 94.1362 410 0.0000 3.462842 94.2287 411 0.0000 3.465128 94.2909 412 0.0000 3.472413 94.4892 413 0.0000 3.485264 94.8388 414 0.0000 3.498182 95.1904 415 0.0000 3.500237 95.2463 416 0.0000 3.519456 95.7693 417 0.0000 3.521293 95.8193 418 0.0000 3.528671 96.0200 419 0.0000 3.532159 96.1149 420 0.0000 3.579952 97.4155 421 0.0000 3.584615 97.5423 422 0.0000 3.598173 97.9113 423 0.0000 3.601423 97.9997 424 0.0000 3.606333 98.1333 425 0.0000 3.638302 99.0032 426 0.0000 3.639232 99.0285 427 0.0000 3.661578 99.6366 428 0.0000 3.662297 99.6562 429 0.0000 3.678979 100.1101 430 0.0000 3.730406 101.5095 431 0.0000 3.748909 102.0130 432 0.0000 3.780856 102.8823 433 0.0000 3.814043 103.7854 434 0.0000 3.823758 104.0497 435 0.0000 3.846124 104.6584 436 0.0000 3.849800 104.7584 437 0.0000 3.858091 104.9840 438 0.0000 3.864894 105.1691 439 0.0000 3.883808 105.6838 440 0.0000 3.898595 106.0862 441 0.0000 3.905201 106.2659 442 0.0000 3.917303 106.5952 443 0.0000 3.937246 107.1379 444 0.0000 3.945680 107.3674 445 0.0000 3.964247 107.8726 446 0.0000 3.980529 108.3157 447 0.0000 4.027818 109.6025 448 0.0000 4.029342 109.6440 449 0.0000 4.051209 110.2390 450 0.0000 4.067110 110.6717 451 0.0000 4.111605 111.8824 452 0.0000 4.112940 111.9188 453 0.0000 4.114272 111.9550 454 0.0000 4.131168 112.4148 455 0.0000 4.135558 112.5342 456 0.0000 4.154222 113.0421 457 0.0000 4.172368 113.5359 458 0.0000 4.179895 113.7407 459 0.0000 4.191347 114.0523 460 0.0000 4.195247 114.1585 461 0.0000 4.197195 114.2115 462 0.0000 4.209051 114.5341 463 0.0000 4.228315 115.0583 464 0.0000 4.243821 115.4802 465 0.0000 4.257936 115.8643 466 0.0000 4.266400 116.0946 467 0.0000 4.292740 116.8114 468 0.0000 4.293634 116.8357 469 0.0000 4.329475 117.8110 470 0.0000 4.336483 118.0017 471 0.0000 4.368872 118.8831 472 0.0000 4.379855 119.1819 473 0.0000 4.382273 119.2477 474 0.0000 4.397251 119.6553 475 0.0000 4.439965 120.8176 476 0.0000 4.466491 121.5394 477 0.0000 4.503081 122.5351 478 0.0000 4.526301 123.1669 479 0.0000 4.534639 123.3938 480 0.0000 4.579167 124.6055 481 0.0000 4.594505 125.0228 482 0.0000 4.624239 125.8319 483 0.0000 4.649865 126.5293 484 0.0000 4.654876 126.6656 485 0.0000 4.678496 127.3084 486 0.0000 4.690341 127.6307 487 0.0000 4.717438 128.3680 488 0.0000 4.780768 130.0913 489 0.0000 4.787027 130.2616 490 0.0000 4.821065 131.1878 491 0.0000 4.836589 131.6103 492 0.0000 4.920661 133.8980 493 0.0000 4.927342 134.0798 494 0.0000 4.991524 135.8263 495 0.0000 4.996224 135.9542 496 0.0000 5.018654 136.5645 497 0.0000 5.023495 136.6962 498 0.0000 5.055598 137.5698 499 0.0000 5.107844 138.9915 500 0.0000 5.109482 139.0361 501 0.0000 5.122246 139.3834 502 0.0000 5.179863 140.9512 503 0.0000 5.201990 141.5533 504 0.0000 5.237008 142.5062 505 0.0000 5.263446 143.2256 506 0.0000 5.274604 143.5293 507 0.0000 5.291427 143.9870 508 0.0000 5.304486 144.3424 509 0.0000 5.405940 147.1031 510 0.0000 5.408303 147.1674 511 0.0000 5.440774 148.0510 512 0.0000 5.488763 149.3568 513 0.0000 5.558672 151.2592 514 0.0000 5.617008 152.8466 515 0.0000 5.632039 153.2556 516 0.0000 5.663156 154.1023 517 0.0000 5.760945 156.7633 518 0.0000 5.919950 161.0900 519 0.0000 5.971046 162.4804 520 0.0000 6.058280 164.8542 521 0.0000 6.371838 173.3865 522 0.0000 22.123881 602.0214 523 0.0000 22.412529 609.8759 524 0.0000 22.472788 611.5156 525 0.0000 22.610741 615.2695 526 0.0000 22.644955 616.2006 527 0.0000 22.650326 616.3467 528 0.0000 22.684579 617.2788 529 0.0000 22.812350 620.7556 530 0.0000 22.873947 622.4317 531 0.0000 22.885999 622.7597 532 0.0000 22.975136 625.1852 533 0.0000 23.050915 627.2473 534 0.0000 23.396622 636.6544 535 0.0000 23.569736 641.3651 536 0.0000 33.062094 899.6653 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.538628 0.459488 1 H : 0.146510 -0.024190 2 C : 0.306550 -0.072011 3 C : 0.304073 -0.071274 4 C : 0.142769 0.076785 5 C : -0.343603 -0.020053 6 C : -0.152597 0.152406 7 C : -0.147597 -0.031987 8 C : -0.327741 0.135123 9 C : -0.308194 0.133293 10 C : -0.153740 -0.031110 11 C : -0.143021 0.150122 12 C : -0.353936 -0.019742 13 C : 0.144547 0.076402 14 H : 0.142833 -0.000592 15 H : 0.139510 -0.009665 16 H : 0.129545 0.001080 17 H : 0.142770 -0.007594 18 H : 0.135248 -0.009500 19 H : 0.138603 -0.000535 20 H : 0.138088 -0.007549 21 H : 0.135440 0.001002 22 N : 0.182039 0.114231 23 C : -0.315408 -0.009490 24 H : 0.154076 0.003415 25 H : 0.156829 0.003662 26 H : 0.145038 0.008281 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.486794 s : 3.486794 pz : 1.052888 p : 2.950617 px : 0.953631 py : 0.944098 dz2 : 0.004133 d : 0.094012 dxz : 0.025436 dyz : 0.005443 dx2y2 : 0.039465 dxy : 0.019535 f0 : 0.001434 f : 0.007205 f+1 : 0.000598 f-1 : 0.000713 f+2 : 0.000313 f-2 : 0.000842 f+3 : 0.002224 f-3 : 0.001081 1 H s : 0.831587 s : 0.831587 pz : 0.005534 p : 0.021904 px : 0.003657 py : 0.012713 2 C s : 3.151832 s : 3.151832 pz : 0.922404 p : 2.382518 px : 0.705372 py : 0.754743 dz2 : 0.006701 d : 0.148893 dxz : 0.034734 dyz : 0.019955 dx2y2 : 0.042025 dxy : 0.045477 f0 : 0.001830 f : 0.010206 f+1 : 0.000643 f-1 : 0.000646 f+2 : 0.001110 f-2 : 0.001012 f+3 : 0.003541 f-3 : 0.001423 3 C s : 3.158647 s : 3.158647 pz : 0.923417 p : 2.378924 px : 0.691100 py : 0.764407 dz2 : 0.006802 d : 0.148140 dxz : 0.033694 dyz : 0.020992 dx2y2 : 0.044985 dxy : 0.041666 f0 : 0.001824 f : 0.010217 f+1 : 0.000649 f-1 : 0.000645 f+2 : 0.001091 f-2 : 0.001030 f+3 : 0.003465 f-3 : 0.001512 4 C s : 3.021236 s : 3.021236 pz : 0.951672 p : 2.665605 px : 0.824712 py : 0.889221 dz2 : 0.004150 d : 0.157314 dxz : 0.042445 dyz : 0.025655 dx2y2 : 0.038658 dxy : 0.046406 f0 : 0.002096 f : 0.013076 f+1 : 0.001053 f-1 : 0.000832 f+2 : 0.001163 f-2 : 0.001864 f+3 : 0.004077 f-3 : 0.001990 5 C s : 3.371897 s : 3.371897 pz : 1.037992 p : 2.870392 px : 0.883564 py : 0.948836 dz2 : 0.006634 d : 0.093856 dxz : 0.024007 dyz : 0.005483 dx2y2 : 0.036763 dxy : 0.020969 f0 : 0.001535 f : 0.007459 f+1 : 0.000623 f-1 : 0.000704 f+2 : 0.000312 f-2 : 0.001088 f+3 : 0.002107 f-3 : 0.001090 6 C s : 3.145944 s : 3.145944 pz : 0.982974 p : 2.902148 px : 0.965522 py : 0.953651 dz2 : 0.003402 d : 0.097188 dxz : 0.010580 dyz : 0.021057 dx2y2 : 0.030329 dxy : 0.031821 f0 : 0.001505 f : 0.007317 f+1 : 0.000719 f-1 : 0.000586 f+2 : 0.000780 f-2 : 0.000649 f+3 : 0.002170 f-3 : 0.000909 7 C s : 3.186265 s : 3.186265 pz : 0.980957 p : 2.856388 px : 0.937649 py : 0.937783 dz2 : 0.004252 d : 0.097786 dxz : 0.012030 dyz : 0.017532 dx2y2 : 0.023435 dxy : 0.040537 f0 : 0.001513 f : 0.007158 f+1 : 0.000675 f-1 : 0.000551 f+2 : 0.001052 f-2 : 0.000305 f+3 : 0.002170 f-3 : 0.000891 8 C s : 3.353169 s : 3.353169 pz : 1.012247 p : 2.868210 px : 0.917108 py : 0.938855 dz2 : 0.005265 d : 0.099002 dxz : 0.025055 dyz : 0.005003 dx2y2 : 0.043213 dxy : 0.020466 f0 : 0.001467 f : 0.007360 f+1 : 0.000557 f-1 : 0.000713 f+2 : 0.000302 f-2 : 0.001048 f+3 : 0.002315 f-3 : 0.000958 9 C s : 3.339334 s : 3.339334 pz : 1.010012 p : 2.864533 px : 0.920335 py : 0.934185 dz2 : 0.005134 d : 0.096949 dxz : 0.024962 dyz : 0.005238 dx2y2 : 0.042432 dxy : 0.019182 f0 : 0.001473 f : 0.007377 f+1 : 0.000593 f-1 : 0.000699 f+2 : 0.000339 f-2 : 0.001021 f+3 : 0.002120 f-3 : 0.001133 10 C s : 3.153749 s : 3.153749 pz : 0.983173 p : 2.894713 px : 0.957543 py : 0.953997 dz2 : 0.003469 d : 0.098021 dxz : 0.009202 dyz : 0.020862 dx2y2 : 0.032790 dxy : 0.031697 f0 : 0.001524 f : 0.007257 f+1 : 0.000716 f-1 : 0.000578 f+2 : 0.000724 f-2 : 0.000655 f+3 : 0.002146 f-3 : 0.000915 11 C s : 3.175506 s : 3.175506 pz : 0.981491 p : 2.863260 px : 0.941361 py : 0.940408 dz2 : 0.004092 d : 0.097003 dxz : 0.013747 dyz : 0.017529 dx2y2 : 0.021793 dxy : 0.039843 f0 : 0.001490 f : 0.007252 f+1 : 0.000689 f-1 : 0.000560 f+2 : 0.001106 f-2 : 0.000308 f+3 : 0.002127 f-3 : 0.000972 12 C s : 3.400853 s : 3.400853 pz : 1.038534 p : 2.850101 px : 0.875580 py : 0.935988 dz2 : 0.006963 d : 0.095556 dxz : 0.024045 dyz : 0.005275 dx2y2 : 0.036114 dxy : 0.023160 f0 : 0.001516 f : 0.007425 f+1 : 0.000593 f-1 : 0.000716 f+2 : 0.000299 f-2 : 0.001090 f+3 : 0.002139 f-3 : 0.001072 13 C s : 3.015783 s : 3.015783 pz : 0.950571 p : 2.667418 px : 0.811410 py : 0.905438 dz2 : 0.004095 d : 0.159155 dxz : 0.044626 dyz : 0.023924 dx2y2 : 0.043501 dxy : 0.043009 f0 : 0.002093 f : 0.013097 f+1 : 0.001154 f-1 : 0.000743 f+2 : 0.001511 f-2 : 0.001545 f+3 : 0.004070 f-3 : 0.001982 14 H s : 0.834127 s : 0.834127 pz : 0.005571 p : 0.023040 px : 0.004066 py : 0.013403 15 H s : 0.838264 s : 0.838264 pz : 0.005177 p : 0.022226 px : 0.011505 py : 0.005544 16 H s : 0.848417 s : 0.848417 pz : 0.005071 p : 0.022038 px : 0.010039 py : 0.006927 17 H s : 0.835624 s : 0.835624 pz : 0.005139 p : 0.021606 px : 0.003703 py : 0.012763 18 H s : 0.842645 s : 0.842645 pz : 0.005171 p : 0.022107 px : 0.009746 py : 0.007190 19 H s : 0.838391 s : 0.838391 pz : 0.005563 p : 0.023007 px : 0.004109 py : 0.013335 20 H s : 0.840208 s : 0.840208 pz : 0.005142 p : 0.021704 px : 0.003741 py : 0.012821 21 H s : 0.842401 s : 0.842401 pz : 0.005085 p : 0.022158 px : 0.011751 py : 0.005323 22 N s : 3.342637 s : 3.342637 pz : 1.453451 p : 3.370998 px : 0.937864 py : 0.979683 dz2 : 0.005941 d : 0.099319 dxz : 0.017946 dyz : 0.015135 dx2y2 : 0.030638 dxy : 0.029658 f0 : 0.000839 f : 0.005007 f+1 : 0.000580 f-1 : 0.000585 f+2 : 0.000519 f-2 : 0.000469 f+3 : 0.001298 f-3 : 0.000716 23 C s : 3.229745 s : 3.229745 pz : 1.085448 p : 2.996496 px : 1.119024 py : 0.792025 dz2 : 0.006042 d : 0.083169 dxz : 0.009951 dyz : 0.033742 dx2y2 : 0.017313 dxy : 0.016121 f0 : 0.000736 f : 0.005998 f+1 : 0.000086 f-1 : 0.001075 f+2 : 0.001787 f-2 : 0.000096 f+3 : 0.001180 f-3 : 0.001039 24 H s : 0.823739 s : 0.823739 pz : 0.007194 p : 0.022185 px : 0.009967 py : 0.005024 25 H s : 0.821347 s : 0.821347 pz : 0.007311 p : 0.021825 px : 0.010335 py : 0.004179 26 H s : 0.833934 s : 0.833934 pz : 0.010309 p : 0.021028 px : 0.004655 py : 0.006064 SPIN 0 C s : 0.039217 s : 0.039217 pz : 0.358812 p : 0.417796 px : 0.025298 py : 0.033686 dz2 : -0.001188 d : 0.003234 dxz : 0.000318 dyz : 0.000443 dx2y2 : 0.002557 dxy : 0.001104 f0 : -0.000330 f : -0.000759 f+1 : -0.000206 f-1 : -0.000231 f+2 : 0.000021 f-2 : -0.000002 f+3 : 0.000008 f-3 : -0.000019 1 H s : -0.026612 s : -0.026612 pz : 0.002323 p : 0.002422 px : 0.000010 py : 0.000089 2 C s : -0.008416 s : -0.008416 pz : -0.046673 p : -0.079310 px : -0.016180 py : -0.016457 dz2 : 0.000345 d : 0.015074 dxz : 0.014251 dyz : 0.001361 dx2y2 : -0.000709 dxy : -0.000173 f0 : 0.000067 f : 0.000640 f+1 : 0.000010 f-1 : 0.000020 f+2 : 0.000194 f-2 : 0.000307 f+3 : 0.000022 f-3 : 0.000020 3 C s : -0.008204 s : -0.008204 pz : -0.046225 p : -0.078982 px : -0.015168 py : -0.017590 dz2 : 0.000369 d : 0.015268 dxz : 0.012147 dyz : 0.003558 dx2y2 : -0.000541 dxy : -0.000264 f0 : 0.000067 f : 0.000645 f+1 : 0.000012 f-1 : 0.000020 f+2 : 0.000058 f-2 : 0.000445 f+3 : 0.000032 f-3 : 0.000012 4 C s : 0.004173 s : 0.004173 pz : 0.061651 p : 0.069834 px : 0.008192 py : -0.000009 dz2 : -0.000009 d : 0.002907 dxz : 0.004356 dyz : -0.000759 dx2y2 : 0.000051 dxy : -0.000731 f0 : -0.000102 f : -0.000130 f+1 : -0.000050 f-1 : -0.000047 f+2 : -0.000029 f-2 : 0.000113 f+3 : -0.000004 f-3 : -0.000010 5 C s : -0.011898 s : -0.011898 pz : -0.003578 p : -0.013571 px : -0.007679 py : -0.002314 dz2 : 0.000121 d : 0.005131 dxz : 0.005005 dyz : -0.000011 dx2y2 : 0.000095 dxy : -0.000078 f0 : 0.000006 f : 0.000285 f+1 : -0.000004 f-1 : -0.000001 f+2 : 0.000007 f-2 : 0.000259 f+3 : 0.000008 f-3 : 0.000009 6 C s : 0.007668 s : 0.007668 pz : 0.123848 p : 0.142828 px : 0.010591 py : 0.008389 dz2 : -0.000468 d : 0.002189 dxz : 0.001302 dyz : 0.000247 dx2y2 : 0.000552 dxy : 0.000556 f0 : -0.000147 f : -0.000280 f+1 : -0.000081 f-1 : -0.000077 f+2 : 0.000037 f-2 : -0.000004 f+3 : 0.000004 f-3 : -0.000012 7 C s : -0.002553 s : -0.002553 pz : -0.024226 p : -0.036104 px : -0.005868 py : -0.006011 dz2 : 0.000112 d : 0.006341 dxz : 0.003035 dyz : 0.003206 dx2y2 : -0.000064 dxy : 0.000052 f0 : 0.000023 f : 0.000329 f+1 : 0.000006 f-1 : 0.000006 f+2 : 0.000253 f-2 : 0.000019 f+3 : 0.000014 f-3 : 0.000007 8 C s : 0.005024 s : 0.005024 pz : 0.117437 p : 0.131177 px : 0.008221 py : 0.005519 dz2 : -0.000409 d : -0.000802 dxz : -0.000914 dyz : 0.000015 dx2y2 : 0.000416 dxy : 0.000089 f0 : -0.000134 f : -0.000276 f+1 : -0.000071 f-1 : -0.000083 f+2 : 0.000021 f-2 : 0.000008 f+3 : -0.000010 f-3 : -0.000006 9 C s : 0.004490 s : 0.004490 pz : 0.115946 p : 0.129849 px : 0.007631 py : 0.006273 dz2 : -0.000409 d : -0.000776 dxz : -0.000908 dyz : 0.000046 dx2y2 : 0.000543 dxy : -0.000047 f0 : -0.000133 f : -0.000269 f+1 : -0.000073 f-1 : -0.000079 f+2 : -0.000004 f-2 : 0.000035 f+3 : -0.000007 f-3 : -0.000009 10 C s : -0.002611 s : -0.002611 pz : -0.023790 p : -0.035252 px : -0.004669 py : -0.006792 dz2 : 0.000110 d : 0.006422 dxz : 0.001914 dyz : 0.004381 dx2y2 : 0.000046 dxy : -0.000029 f0 : 0.000024 f : 0.000330 f+1 : 0.000007 f-1 : 0.000005 f+2 : 0.000183 f-2 : 0.000090 f+3 : 0.000018 f-3 : 0.000003 11 C s : 0.007402 s : 0.007402 pz : 0.122129 p : 0.140877 px : 0.009904 py : 0.008844 dz2 : -0.000461 d : 0.002118 dxz : 0.001510 dyz : -0.000012 dx2y2 : 0.000286 dxy : 0.000794 f0 : -0.000144 f : -0.000275 f+1 : -0.000080 f-1 : -0.000076 f+2 : 0.000040 f-2 : -0.000007 f+3 : -0.000001 f-3 : -0.000007 12 C s : -0.011657 s : -0.011657 pz : -0.003383 p : -0.013346 px : -0.007147 py : -0.002815 dz2 : 0.000124 d : 0.004983 dxz : 0.004884 dyz : -0.000024 dx2y2 : 0.000033 dxy : -0.000034 f0 : 0.000005 f : 0.000278 f+1 : -0.000002 f-1 : -0.000003 f+2 : 0.000043 f-2 : 0.000218 f+3 : 0.000009 f-3 : 0.000009 13 C s : 0.004121 s : 0.004121 pz : 0.061035 p : 0.069542 px : 0.006606 py : 0.001901 dz2 : -0.000008 d : 0.002869 dxz : 0.004894 dyz : -0.001305 dx2y2 : -0.000174 dxy : -0.000538 f0 : -0.000103 f : -0.000130 f+1 : -0.000051 f-1 : -0.000045 f+2 : 0.000026 f-2 : 0.000058 f+3 : -0.000013 f-3 : -0.000002 14 H s : -0.000572 s : -0.000572 pz : -0.000002 p : -0.000020 px : -0.000026 py : 0.000008 15 H s : -0.010549 s : -0.010549 pz : 0.000876 p : 0.000884 px : 0.000018 py : -0.000009 16 H s : 0.001219 s : 0.001219 pz : -0.000109 p : -0.000138 px : -0.000007 py : -0.000022 17 H s : -0.008348 s : -0.008348 pz : 0.000694 p : 0.000754 px : 0.000003 py : 0.000057 18 H s : -0.010376 s : -0.010376 pz : 0.000865 p : 0.000876 px : 0.000016 py : -0.000006 19 H s : -0.000520 s : -0.000520 pz : 0.000000 p : -0.000015 px : -0.000024 py : 0.000009 20 H s : -0.008293 s : -0.008293 pz : 0.000684 p : 0.000744 px : 0.000006 py : 0.000054 21 H s : 0.001139 s : 0.001139 pz : -0.000107 p : -0.000137 px : -0.000004 py : -0.000025 22 N s : 0.006236 s : 0.006236 pz : 0.094458 p : 0.106507 px : 0.004710 py : 0.007339 dz2 : -0.000071 d : 0.001588 dxz : 0.000535 dyz : 0.000357 dx2y2 : 0.000474 dxy : 0.000292 f0 : -0.000070 f : -0.000100 f+1 : -0.000037 f-1 : -0.000044 f+2 : 0.000027 f-2 : 0.000016 f+3 : 0.000008 f-3 : 0.000000 23 C s : -0.002064 s : -0.002064 pz : -0.004409 p : -0.010338 px : -0.001507 py : -0.004422 dz2 : -0.000055 d : 0.002715 dxz : -0.000038 dyz : 0.002634 dx2y2 : 0.000218 dxy : -0.000043 f0 : 0.000032 f : 0.000197 f+1 : 0.000000 f-1 : 0.000043 f+2 : 0.000112 f-2 : 0.000004 f+3 : -0.000000 f-3 : 0.000006 24 H s : 0.003449 s : 0.003449 pz : -0.000005 p : -0.000034 px : -0.000014 py : -0.000015 25 H s : 0.003697 s : 0.003697 pz : -0.000005 p : -0.000035 px : -0.000013 py : -0.000017 26 H s : 0.008298 s : 0.008298 pz : -0.000017 p : -0.000018 px : 0.000008 py : -0.000008 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.090363 0.292729 1 H : 0.159001 0.000037 2 C : -0.129163 0.020714 3 C : -0.128951 0.020720 4 C : -0.128509 0.058128 5 C : -0.146225 0.015731 6 C : -0.162846 0.105598 7 C : -0.170662 0.009223 8 C : -0.122123 0.092402 9 C : -0.121734 0.091354 10 C : -0.171363 0.009262 11 C : -0.162242 0.104176 12 C : -0.146152 0.015620 13 C : -0.128252 0.057941 14 H : 0.159512 -0.000076 15 H : 0.152572 -0.000002 16 H : 0.152241 -0.000040 17 H : 0.157389 -0.000397 18 H : 0.152716 -0.000001 19 H : 0.159103 -0.000077 20 H : 0.157553 -0.000396 21 H : 0.152183 -0.000038 22 N : 0.272783 0.093562 23 C : -0.266041 0.006653 24 H : 0.134922 0.001436 25 H : 0.135380 0.001580 26 H : 0.129272 0.004162 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.750430 s : 2.750430 pz : 0.922880 p : 2.923248 px : 1.014039 py : 0.986329 dz2 : 0.025676 d : 0.374912 dxz : 0.075289 dyz : 0.015605 dx2y2 : 0.155646 dxy : 0.102696 f0 : 0.003848 f : 0.041774 f+1 : 0.004191 f-1 : 0.003166 f+2 : 0.001896 f-2 : 0.006237 f+3 : 0.014263 f-3 : 0.008174 1 H s : 0.778619 s : 0.778619 pz : 0.015954 p : 0.062380 px : 0.010645 py : 0.035781 2 C s : 2.686804 s : 2.686804 pz : 0.843677 p : 2.840440 px : 1.006373 py : 0.990390 dz2 : 0.034786 d : 0.541832 dxz : 0.098820 dyz : 0.070265 dx2y2 : 0.172896 dxy : 0.165065 f0 : 0.004047 f : 0.060086 f+1 : 0.004280 f-1 : 0.004344 f+2 : 0.007542 f-2 : 0.007313 f+3 : 0.022120 f-3 : 0.010441 3 C s : 2.686896 s : 2.686896 pz : 0.844318 p : 2.840620 px : 1.005699 py : 0.990603 dz2 : 0.034957 d : 0.541385 dxz : 0.096073 dyz : 0.072769 dx2y2 : 0.173367 dxy : 0.164218 f0 : 0.004048 f : 0.060050 f+1 : 0.004284 f-1 : 0.004349 f+2 : 0.007325 f-2 : 0.007529 f+3 : 0.021646 f-3 : 0.010869 4 C s : 2.685931 s : 2.685931 pz : 0.862141 p : 2.766105 px : 0.931611 py : 0.972352 dz2 : 0.041553 d : 0.601218 dxz : 0.118792 dyz : 0.078859 dx2y2 : 0.170642 dxy : 0.191372 f0 : 0.005162 f : 0.075255 f+1 : 0.005931 f-1 : 0.004980 f+2 : 0.007904 f-2 : 0.012534 f+3 : 0.025518 f-3 : 0.013225 5 C s : 2.753946 s : 2.753946 pz : 0.934766 p : 2.967248 px : 1.037618 py : 0.994864 dz2 : 0.026474 d : 0.381708 dxz : 0.080998 dyz : 0.014321 dx2y2 : 0.156736 dxy : 0.103180 f0 : 0.003275 f : 0.043323 f+1 : 0.004538 f-1 : 0.003158 f+2 : 0.001924 f-2 : 0.007563 f+3 : 0.014282 f-3 : 0.008582 6 C s : 2.763713 s : 2.763713 pz : 0.895452 p : 2.954753 px : 1.004090 py : 1.055211 dz2 : 0.025610 d : 0.400375 dxz : 0.029713 dyz : 0.073783 dx2y2 : 0.126845 dxy : 0.144424 f0 : 0.003241 f : 0.044005 f+1 : 0.003327 f-1 : 0.004163 f+2 : 0.005337 f-2 : 0.004277 f+3 : 0.015355 f-3 : 0.008306 7 C s : 2.762513 s : 2.762513 pz : 0.898574 p : 2.963187 px : 1.021183 py : 1.043430 dz2 : 0.025814 d : 0.400351 dxz : 0.038426 dyz : 0.062533 dx2y2 : 0.112049 dxy : 0.161529 f0 : 0.003150 f : 0.044611 f+1 : 0.003610 f-1 : 0.003975 f+2 : 0.007484 f-2 : 0.002184 f+3 : 0.015723 f-3 : 0.008486 8 C s : 2.756656 s : 2.756656 pz : 0.906274 p : 2.937568 px : 1.045874 py : 0.985421 dz2 : 0.025980 d : 0.385198 dxz : 0.080758 dyz : 0.011995 dx2y2 : 0.160893 dxy : 0.105572 f0 : 0.003200 f : 0.042701 f+1 : 0.004338 f-1 : 0.003104 f+2 : 0.001745 f-2 : 0.007129 f+3 : 0.015081 f-3 : 0.008104 9 C s : 2.756262 s : 2.756262 pz : 0.905514 p : 2.937118 px : 1.039646 py : 0.991958 dz2 : 0.026119 d : 0.385588 dxz : 0.079976 dyz : 0.013047 dx2y2 : 0.164490 dxy : 0.101956 f0 : 0.003204 f : 0.042766 f+1 : 0.004313 f-1 : 0.003135 f+2 : 0.001857 f-2 : 0.007059 f+3 : 0.014354 f-3 : 0.008843 10 C s : 2.762194 s : 2.762194 pz : 0.899388 p : 2.964307 px : 1.007764 py : 1.057155 dz2 : 0.025757 d : 0.400296 dxz : 0.026382 dyz : 0.074572 dx2y2 : 0.133884 dxy : 0.139701 f0 : 0.003155 f : 0.044567 f+1 : 0.003382 f-1 : 0.004188 f+2 : 0.005088 f-2 : 0.004556 f+3 : 0.015421 f-3 : 0.008778 11 C s : 2.764138 s : 2.764138 pz : 0.894892 p : 2.953746 px : 1.016251 py : 1.042603 dz2 : 0.025710 d : 0.400333 dxz : 0.042123 dyz : 0.061436 dx2y2 : 0.106978 dxy : 0.164087 f0 : 0.003237 f : 0.044025 f+1 : 0.003572 f-1 : 0.003928 f+2 : 0.007583 f-2 : 0.002063 f+3 : 0.015095 f-3 : 0.008548 12 C s : 2.754490 s : 2.754490 pz : 0.935119 p : 2.967223 px : 1.043033 py : 0.989072 dz2 : 0.026531 d : 0.381208 dxz : 0.081112 dyz : 0.013937 dx2y2 : 0.151517 dxy : 0.108111 f0 : 0.003264 f : 0.043232 f+1 : 0.004495 f-1 : 0.003208 f+2 : 0.001886 f-2 : 0.007581 f+3 : 0.014253 f-3 : 0.008544 13 C s : 2.686311 s : 2.686311 pz : 0.862100 p : 2.765874 px : 0.903410 py : 1.000364 dz2 : 0.041625 d : 0.600938 dxz : 0.123440 dyz : 0.074367 dx2y2 : 0.180250 dxy : 0.181256 f0 : 0.005151 f : 0.075129 f+1 : 0.006314 f-1 : 0.004609 f+2 : 0.009808 f-2 : 0.010604 f+3 : 0.025187 f-3 : 0.013458 14 H s : 0.776540 s : 0.776540 pz : 0.015695 p : 0.063949 px : 0.011642 py : 0.036612 15 H s : 0.786646 s : 0.786646 pz : 0.014268 p : 0.060781 px : 0.030807 py : 0.015706 16 H s : 0.787321 s : 0.787321 pz : 0.013896 p : 0.060438 px : 0.027382 py : 0.019161 17 H s : 0.781792 s : 0.781792 pz : 0.014436 p : 0.060819 px : 0.010895 py : 0.035488 18 H s : 0.786472 s : 0.786472 pz : 0.014238 p : 0.060812 px : 0.026666 py : 0.019908 19 H s : 0.776909 s : 0.776909 pz : 0.015697 p : 0.063987 px : 0.011623 py : 0.036668 20 H s : 0.781668 s : 0.781668 pz : 0.014406 p : 0.060779 px : 0.010908 py : 0.035465 21 H s : 0.787411 s : 0.787411 pz : 0.013938 p : 0.060406 px : 0.031357 py : 0.015111 22 N s : 2.849977 s : 2.849977 pz : 1.290465 p : 3.540424 px : 1.121771 py : 1.128188 dz2 : 0.018617 d : 0.315816 dxz : 0.049366 dyz : 0.042860 dx2y2 : 0.103408 dxy : 0.101565 f0 : 0.002110 f : 0.021000 f+1 : 0.001958 f-1 : 0.001712 f+2 : 0.002503 f-2 : 0.002645 f+3 : 0.007220 f-3 : 0.002852 23 C s : 2.824918 s : 2.824918 pz : 1.098300 p : 3.082553 px : 1.098289 py : 0.885963 dz2 : 0.028776 d : 0.318431 dxz : 0.039500 dyz : 0.111051 dx2y2 : 0.079629 dxy : 0.059475 f0 : 0.004898 f : 0.040139 f+1 : 0.001048 f-1 : 0.007628 f+2 : 0.008262 f-2 : 0.001959 f+3 : 0.008609 f-3 : 0.007735 24 H s : 0.799357 s : 0.799357 pz : 0.021231 p : 0.065720 px : 0.031442 py : 0.013047 25 H s : 0.799101 s : 0.799101 pz : 0.022087 p : 0.065520 px : 0.032684 py : 0.010748 26 H s : 0.807099 s : 0.807099 pz : 0.032360 p : 0.063628 px : 0.014239 py : 0.017030 SPIN 0 C s : 0.007733 s : 0.007733 pz : 0.278358 p : 0.290986 px : 0.006241 py : 0.006386 dz2 : -0.001158 d : -0.004804 dxz : -0.003324 dyz : 0.001761 dx2y2 : -0.001184 dxy : -0.000899 f0 : -0.000022 f : -0.001186 f+1 : -0.000259 f-1 : -0.000273 f+2 : 0.000050 f-2 : -0.000375 f+3 : -0.000101 f-3 : -0.000206 1 H s : -0.008461 s : -0.008461 pz : 0.007157 p : 0.008497 px : 0.000095 py : 0.001246 2 C s : -0.002226 s : -0.002226 pz : -0.029347 p : -0.036633 px : -0.004465 py : -0.002821 dz2 : 0.000313 d : 0.054710 dxz : 0.044817 dyz : 0.006739 dx2y2 : 0.001348 dxy : 0.001493 f0 : 0.000433 f : 0.004862 f+1 : 0.000031 f-1 : 0.000042 f+2 : 0.001543 f-2 : 0.002494 f+3 : 0.000150 f-3 : 0.000168 3 C s : -0.002217 s : -0.002217 pz : -0.029059 p : -0.036362 px : -0.004126 py : -0.003177 dz2 : 0.000371 d : 0.054461 dxz : 0.037712 dyz : 0.013546 dx2y2 : 0.001253 dxy : 0.001579 f0 : 0.000430 f : 0.004838 f+1 : 0.000035 f-1 : 0.000049 f+2 : 0.000505 f-2 : 0.003501 f+3 : 0.000149 f-3 : 0.000170 4 C s : 0.001028 s : 0.001028 pz : 0.046592 p : 0.047325 px : -0.000053 py : 0.000786 dz2 : 0.000123 d : 0.009011 dxz : 0.011181 dyz : -0.001954 dx2y2 : -0.000086 dxy : -0.000253 f0 : 0.000149 f : 0.000764 f+1 : -0.000002 f-1 : -0.000019 f+2 : -0.000275 f-2 : 0.000930 f+3 : -0.000036 f-3 : 0.000017 5 C s : -0.000597 s : -0.000597 pz : -0.001298 p : -0.003396 px : -0.001503 py : -0.000594 dz2 : 0.000113 d : 0.017673 dxz : 0.015775 dyz : 0.001053 dx2y2 : 0.000276 dxy : 0.000456 f0 : 0.000190 f : 0.002050 f+1 : 0.000004 f-1 : 0.000013 f+2 : 0.000044 f-2 : 0.001704 f+3 : 0.000030 f-3 : 0.000066 6 C s : 0.002613 s : 0.002613 pz : 0.096939 p : 0.101576 px : 0.002664 py : 0.001973 dz2 : -0.000392 d : 0.001886 dxz : 0.004265 dyz : -0.001287 dx2y2 : -0.000224 dxy : -0.000475 f0 : -0.000142 f : -0.000477 f+1 : -0.000083 f-1 : -0.000098 f+2 : -0.000039 f-2 : -0.000006 f+3 : -0.000041 f-3 : -0.000068 7 C s : -0.001019 s : -0.001019 pz : -0.014393 p : -0.017878 px : -0.001374 py : -0.002112 dz2 : 0.000189 d : 0.025632 dxz : 0.011460 dyz : 0.012547 dx2y2 : 0.000820 dxy : 0.000616 f0 : 0.000225 f : 0.002488 f+1 : 0.000028 f-1 : 0.000012 f+2 : 0.001751 f-2 : 0.000296 f+3 : 0.000099 f-3 : 0.000076 8 C s : 0.002582 s : 0.002582 pz : 0.091448 p : 0.096224 px : 0.002470 py : 0.002306 dz2 : -0.000460 d : -0.005804 dxz : -0.003477 dyz : -0.000343 dx2y2 : -0.001033 dxy : -0.000491 f0 : -0.000135 f : -0.000601 f+1 : -0.000090 f-1 : -0.000097 f+2 : 0.000045 f-2 : -0.000135 f+3 : -0.000103 f-3 : -0.000086 9 C s : 0.002550 s : 0.002550 pz : 0.090305 p : 0.095142 px : 0.002608 py : 0.002229 dz2 : -0.000466 d : -0.005743 dxz : -0.003640 dyz : -0.000120 dx2y2 : -0.000956 dxy : -0.000561 f0 : -0.000133 f : -0.000595 f+1 : -0.000095 f-1 : -0.000091 f+2 : -0.000104 f-2 : 0.000018 f+3 : -0.000106 f-3 : -0.000082 10 C s : -0.001004 s : -0.001004 pz : -0.014078 p : -0.017524 px : -0.001149 py : -0.002297 dz2 : 0.000174 d : 0.025336 dxz : 0.007161 dyz : 0.016560 dx2y2 : 0.000834 dxy : 0.000607 f0 : 0.000222 f : 0.002454 f+1 : 0.000027 f-1 : 0.000014 f+2 : 0.001138 f-2 : 0.000876 f+3 : 0.000094 f-3 : 0.000082 11 C s : 0.002575 s : 0.002575 pz : 0.095545 p : 0.100173 px : 0.002674 py : 0.001954 dz2 : -0.000370 d : 0.001894 dxz : 0.004793 dyz : -0.001843 dx2y2 : -0.000282 dxy : -0.000404 f0 : -0.000140 f : -0.000466 f+1 : -0.000081 f-1 : -0.000096 f+2 : 0.000006 f-2 : -0.000047 f+3 : -0.000042 f-3 : -0.000065 12 C s : -0.000584 s : -0.000584 pz : -0.001191 p : -0.003243 px : -0.001469 py : -0.000582 dz2 : 0.000133 d : 0.017414 dxz : 0.016249 dyz : 0.000315 dx2y2 : 0.000202 dxy : 0.000515 f0 : 0.000185 f : 0.002032 f+1 : 0.000011 f-1 : 0.000011 f+2 : 0.000297 f-2 : 0.001433 f+3 : 0.000042 f-3 : 0.000053 13 C s : 0.001027 s : 0.001027 pz : 0.046278 p : 0.047031 px : -0.000292 py : 0.001045 dz2 : 0.000148 d : 0.009113 dxz : 0.012852 dyz : -0.003558 dx2y2 : -0.000226 dxy : -0.000103 f0 : 0.000146 f : 0.000769 f+1 : 0.000022 f-1 : -0.000037 f+2 : 0.000124 f-2 : 0.000532 f+3 : -0.000050 f-3 : 0.000032 14 H s : -0.000065 s : -0.000065 pz : 0.000044 p : -0.000010 px : -0.000046 py : -0.000008 15 H s : -0.003220 s : -0.003220 pz : 0.002725 p : 0.003218 px : 0.000379 py : 0.000114 16 H s : 0.000368 s : 0.000368 pz : -0.000266 p : -0.000408 px : -0.000079 py : -0.000062 17 H s : -0.003011 s : -0.003011 pz : 0.002150 p : 0.002614 px : 0.000043 py : 0.000421 18 H s : -0.003172 s : -0.003172 pz : 0.002684 p : 0.003172 px : 0.000301 py : 0.000187 19 H s : -0.000065 s : -0.000065 pz : 0.000040 p : -0.000012 px : -0.000053 py : 0.000001 20 H s : -0.002978 s : -0.002978 pz : 0.002121 p : 0.002582 px : 0.000048 py : 0.000414 21 H s : 0.000358 s : 0.000358 pz : -0.000257 p : -0.000396 px : -0.000076 py : -0.000064 22 N s : 0.002571 s : 0.002571 pz : 0.082810 p : 0.088259 px : 0.001510 py : 0.003939 dz2 : 0.000189 d : 0.002133 dxz : 0.000817 dyz : 0.001168 dx2y2 : 0.000012 dxy : -0.000053 f0 : 0.000423 f : 0.000599 f+1 : -0.000029 f-1 : -0.000006 f+2 : 0.000164 f-2 : 0.000049 f+3 : 0.000003 f-3 : -0.000005 23 C s : -0.000492 s : -0.000492 pz : -0.000520 p : -0.003883 px : -0.000583 py : -0.002780 dz2 : 0.000094 d : 0.009669 dxz : 0.000154 dyz : 0.008073 dx2y2 : 0.001308 dxy : 0.000041 f0 : 0.000202 f : 0.001360 f+1 : 0.000003 f-1 : 0.000295 f+2 : 0.000728 f-2 : 0.000031 f+3 : 0.000020 f-3 : 0.000082 24 H s : 0.001490 s : 0.001490 pz : -0.000016 p : -0.000054 px : 0.000009 py : -0.000047 25 H s : 0.001628 s : 0.001628 pz : -0.000015 p : -0.000049 px : 0.000021 py : -0.000054 26 H s : 0.004269 s : 0.004269 pz : -0.000072 p : -0.000107 px : -0.000011 py : -0.000024 ***************************** * 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 6.5386 6.0000 -0.5386 3.7746 3.6382 0.1364 1 H 0.8535 1.0000 0.1465 0.9698 0.9691 0.0007 2 C 5.6935 6.0000 0.3065 3.5044 3.5013 0.0030 3 C 5.6959 6.0000 0.3041 3.4819 3.4789 0.0030 4 C 5.8572 6.0000 0.1428 3.7866 3.7812 0.0054 5 C 6.3436 6.0000 -0.3436 3.8584 3.8577 0.0007 6 C 6.1526 6.0000 -0.1526 3.8681 3.8513 0.0168 7 C 6.1476 6.0000 -0.1476 3.8715 3.8703 0.0011 8 C 6.3277 6.0000 -0.3277 3.7896 3.7751 0.0145 9 C 6.3082 6.0000 -0.3082 3.8197 3.8055 0.0142 10 C 6.1537 6.0000 -0.1537 3.8401 3.8390 0.0011 11 C 6.1430 6.0000 -0.1430 3.8712 3.8548 0.0163 12 C 6.3539 6.0000 -0.3539 3.8405 3.8398 0.0007 13 C 5.8555 6.0000 0.1445 3.7626 3.7572 0.0054 14 H 0.8572 1.0000 0.1428 0.9767 0.9767 0.0000 15 H 0.8605 1.0000 0.1395 0.9569 0.9568 0.0001 16 H 0.8705 1.0000 0.1295 0.9600 0.9600 0.0000 17 H 0.8572 1.0000 0.1428 0.9620 0.9619 0.0001 18 H 0.8648 1.0000 0.1352 0.9595 0.9594 0.0001 19 H 0.8614 1.0000 0.1386 0.9772 0.9772 0.0000 20 H 0.8619 1.0000 0.1381 0.9626 0.9625 0.0001 21 H 0.8646 1.0000 0.1354 0.9569 0.9569 0.0000 22 N 6.8180 7.0000 0.1820 3.3581 3.3474 0.0106 23 C 6.3154 6.0000 -0.3154 3.8633 3.8632 0.0000 24 H 0.8459 1.0000 0.1541 0.9693 0.9693 0.0000 25 H 0.8432 1.0000 0.1568 0.9680 0.9680 0.0000 26 H 0.8550 1.0000 0.1450 0.9604 0.9603 0.0001 Mayer bond orders larger than 0.1 B( 0-C , 1-H ) : 1.0332 B( 0-C , 2-C ) : 1.1343 B( 0-C , 3-C ) : 1.0903 B( 2-C , 4-C ) : 1.2098 B( 2-C , 8-C ) : 1.1404 B( 3-C , 9-C ) : 1.1766 B( 3-C , 13-C ) : 1.2010 B( 4-C , 5-C ) : 1.2677 B( 4-C , 22-N ) : 1.1852 B( 5-C , 6-C ) : 1.3702 B( 5-C , 14-H ) : 1.0168 B( 6-C , 7-C ) : 1.3293 B( 6-C , 15-H ) : 0.9804 B( 7-C , 8-C ) : 1.4018 B( 7-C , 16-H ) : 1.0016 B( 8-C , 17-H ) : 1.0271 B( 9-C , 10-C ) : 1.3926 B( 9-C , 20-H ) : 1.0260 B( 10-C , 11-C ) : 1.3283 B( 10-C , 21-H ) : 0.9904 B( 11-C , 12-C ) : 1.3552 B( 11-C , 18-H ) : 0.9920 B( 12-C , 13-C ) : 1.2564 B( 12-C , 19-H ) : 1.0261 B( 13-C , 22-N ) : 1.1873 B( 22-N , 23-C ) : 0.9532 B( 23-C , 24-H ) : 0.9471 B( 23-C , 25-H ) : 0.9471 B( 23-C , 26-H ) : 0.9492 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 4 sec Total time .... 64.872 sec Sum of individual times .... 64.073 sec ( 98.8%) Fock matrix formation .... 61.342 sec ( 94.6%) Split-RI-J .... 4.952 sec ( 8.1% of F) Chain of spheres X .... 48.810 sec ( 79.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.704 sec ( 6.0% of F) Basis function eval. .... 0.507 sec ( 13.7% of XC) Density eval. .... 1.158 sec ( 31.3% of XC) XC-Functional eval. .... 0.047 sec ( 1.3% of XC) XC-Potential eval. .... 1.874 sec ( 50.6% of XC) Diagonalization .... 0.132 sec ( 0.2%) Density matrix formation .... 0.039 sec ( 0.1%) Population analysis .... 0.144 sec ( 0.2%) Initial guess .... 0.185 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.153 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.730 sec ( 1.1%) Grid generation .... 1.502 sec ( 2.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.366577001678 ------------------------- -------------------- *** 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 ... AcrH2yl.gbw Electron density file ... AcrH2yl.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.343891, 3.523746 -0.089856) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.32567 -3.14062 0.24316 Nuclear contribution : 0.41701 4.15593 -0.33766 ----------------------------------------- Total Dipole Moment : 0.09134 1.01531 -0.09450 ----------------------------------------- Magnitude (a.u.) : 1.02378 Magnitude (Debye) : 2.60225 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.048718 0.015255 0.011680 Rotational constants in MHz : 1460.534554 457.335802 350.158727 Dipole components along the rotational axes: x,y,z [a.u.] : -0.006675 1.023151 -0.035328 x,y,z [Debye]: -0.016966 2.600644 -0.089798 ************************************************************ * 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 ... 27 Basis set dimensions ... 537 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 ( 132.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.6 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.4 sec) IBatch 2 (of 2): done ( 12.2 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 0.6 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 0.6 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 ( 200.8 sec) Exchange-correlation integral derivatives ... done ( 170.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.6 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 114.0 sec) XC Response fock operator R(S(x)) ... done ( 67.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 4.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.008870634283 CP-SCF ITERATION 2: 0.002966644351 CP-SCF ITERATION 3: 0.000731386933 CP-SCF ITERATION 4: 0.000127741056 CP-SCF ITERATION 5: 0.000038843005 CP-SCF ITERATION 6: 0.000007273851 CP-SCF ITERATION 7: 0.000001714327 CP-SCF ITERATION 8: 0.000000279297 CP-SCF ITERATION 9: 0.000000082905 CP-SCF ITERATION 10: 0.000000009487 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003486206983 CP-SCF ITERATION 2: 0.000809658413 CP-SCF ITERATION 3: 0.000203918018 CP-SCF ITERATION 4: 0.000034092349 CP-SCF ITERATION 5: 0.000014772051 CP-SCF ITERATION 6: 0.000002570807 CP-SCF ITERATION 7: 0.000000457563 CP-SCF ITERATION 8: 0.000000046087 CP-SCF ITERATION 9: 0.000000009795 ... done ( 1047.6 sec) Forming perturbed density Hessian contributions ... done ( 0.4 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 ( 2.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 884.9 sec) Exchange-correlation Hessian ... done ( 50.9 sec) Dipol derivatives ... done ( 5.6 sec) Total SCF Hessian time: 0 days 0 hours 45 min 17 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1119.7 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: 68.01 cm**-1 7: 94.35 cm**-1 8: 125.43 cm**-1 9: 129.47 cm**-1 10: 245.64 cm**-1 11: 246.51 cm**-1 12: 272.09 cm**-1 13: 340.00 cm**-1 14: 402.04 cm**-1 15: 403.28 cm**-1 16: 435.29 cm**-1 17: 468.69 cm**-1 18: 471.58 cm**-1 19: 528.67 cm**-1 20: 536.45 cm**-1 21: 563.26 cm**-1 22: 573.38 cm**-1 23: 611.14 cm**-1 24: 646.08 cm**-1 25: 706.37 cm**-1 26: 718.65 cm**-1 27: 738.05 cm**-1 28: 748.85 cm**-1 29: 761.95 cm**-1 30: 786.47 cm**-1 31: 844.28 cm**-1 32: 851.24 cm**-1 33: 854.87 cm**-1 34: 864.34 cm**-1 35: 903.75 cm**-1 36: 907.72 cm**-1 37: 909.71 cm**-1 38: 941.05 cm**-1 39: 942.34 cm**-1 40: 1059.63 cm**-1 41: 1061.84 cm**-1 42: 1075.41 cm**-1 43: 1114.80 cm**-1 44: 1117.12 cm**-1 45: 1131.18 cm**-1 46: 1148.52 cm**-1 47: 1158.03 cm**-1 48: 1166.92 cm**-1 49: 1194.49 cm**-1 50: 1261.31 cm**-1 51: 1284.08 cm**-1 52: 1292.16 cm**-1 53: 1337.40 cm**-1 54: 1359.77 cm**-1 55: 1379.43 cm**-1 56: 1400.65 cm**-1 57: 1417.97 cm**-1 58: 1429.14 cm**-1 59: 1460.68 cm**-1 60: 1472.16 cm**-1 61: 1472.97 cm**-1 62: 1474.28 cm**-1 63: 1521.94 cm**-1 64: 1526.22 cm**-1 65: 1585.53 cm**-1 66: 1589.28 cm**-1 67: 1605.71 cm**-1 68: 1631.14 cm**-1 69: 3038.11 cm**-1 70: 3130.72 cm**-1 71: 3163.11 cm**-1 72: 3164.05 cm**-1 73: 3165.04 cm**-1 74: 3172.72 cm**-1 75: 3178.07 cm**-1 76: 3178.54 cm**-1 77: 3191.88 cm**-1 78: 3192.86 cm**-1 79: 3214.67 cm**-1 80: 3215.41 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 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0.000209 67 0.000154 0.000608 0.000581 68 -0.000022 -0.000055 -0.000055 69 0.003741 -0.009639 0.008401 70 -0.000143 0.002359 0.000153 71 -0.001345 -0.004710 -0.003895 72 -0.015427 0.101039 -0.028822 73 0.005991 -0.041060 0.010033 74 -0.009882 0.060729 -0.018205 75 -0.033870 0.028751 -0.087337 76 -0.006552 0.003966 -0.015988 77 0.021872 -0.019386 0.054331 78 0.001405 -0.001870 0.003253 79 0.002184 0.007440 0.004812 80 0.003188 0.010672 0.006728 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 68.01 0.076820 ( 0.016606 -0.150746 0.231991) 7: 94.35 0.206046 ( -0.427756 0.077690 0.130518) 8: 125.43 0.814202 ( -0.520394 0.204770 0.708139) 9: 129.47 5.374085 ( -0.224955 -0.293526 -2.288520) 10: 245.64 1.996057 ( 0.090346 -1.072781 -0.914896) 11: 246.51 1.051906 ( -0.327585 -0.686396 -0.688081) 12: 272.09 1.199023 ( -0.085954 -0.553724 0.940758) 13: 340.00 0.029502 ( 0.006335 -0.141206 0.097587) 14: 402.04 1.211164 ( 1.013954 -0.427846 0.002944) 15: 403.28 1.691210 ( -0.350718 -1.250302 0.070379) 16: 435.29 0.505927 ( -0.698545 0.086566 0.102316) 17: 468.69 0.302648 ( 0.048224 0.014994 0.547811) 18: 471.58 30.697133 ( -0.129337 -0.282161 -5.531798) 19: 528.67 10.872176 ( -0.243122 -2.509482 2.124987) 20: 536.45 0.003964 ( -0.028738 0.048633 0.027794) 21: 563.26 8.361167 ( 2.876207 -0.297627 -0.004514) 22: 573.38 0.731290 ( -0.131809 0.079946 -0.841145) 23: 611.14 11.117010 ( 3.316358 -0.342449 -0.038818) 24: 646.08 4.035921 ( -0.158502 -1.999319 0.116290) 25: 706.37 0.188423 ( 0.008380 -0.201849 -0.384200) 26: 718.65 124.819849 ( 0.016508 -0.239999 11.169690) 27: 738.05 2.679613 ( 1.634142 -0.095659 0.006619) 28: 748.85 1.244278 ( -1.086847 0.134249 0.212176) 29: 761.95 103.033834 ( 0.252733 0.157580 10.146188) 30: 786.47 56.137277 ( -0.065968 -0.272886 -7.487220) 31: 844.28 2.694811 ( 1.628179 -0.201808 0.055849) 32: 851.24 2.847285 ( -1.629725 0.320131 0.297988) 33: 854.87 6.108917 ( -0.293569 -1.112548 -2.187458) 34: 864.34 0.907226 ( -0.158863 -0.920096 0.188183) 35: 903.75 1.941395 ( 1.384972 -0.097777 0.116990) 36: 907.72 11.342614 ( -0.589770 0.077022 3.314944) 37: 909.71 5.497189 ( -0.717036 0.100497 -2.230011) 38: 941.05 0.135078 ( 0.155357 -0.218866 -0.251078) 39: 942.34 0.370700 ( 0.059169 0.378621 0.473123) 40: 1059.63 86.842391 ( -9.276791 0.884939 0.020492) 41: 1061.84 1.772670 ( 0.612150 0.978570 0.663584) 42: 1075.41 8.019878 ( 0.296761 2.775882 -0.475699) 43: 1114.80 0.121032 ( 0.160028 0.307584 0.028547) 44: 1117.12 10.143859 ( 0.436795 3.151861 -0.137259) 45: 1131.18 72.094872 ( -8.452842 0.801642 -0.041198) 46: 1148.52 18.917788 ( -0.468060 -4.318934 -0.213341) 47: 1158.03 0.601350 ( 0.769251 -0.095663 0.021221) 48: 1166.92 17.842761 ( 0.467924 4.144329 0.669589) 49: 1194.49 4.549998 ( -2.117297 0.253718 0.051755) 50: 1261.31 18.854778 ( 4.281353 -0.724368 -0.009061) 51: 1284.08 29.057453 ( -0.811946 -5.323524 0.241437) 52: 1292.16 0.127392 ( 0.054308 -0.308080 -0.171840) 53: 1337.40 21.774105 ( 0.104131 -4.628974 0.579536) 54: 1359.77 443.710699 ( 20.980440 -1.877230 -0.088554) 55: 1379.43 39.753305 ( 6.267403 -0.687289 -0.024419) 56: 1400.65 0.158167 ( 0.393787 0.053250 -0.016223) 57: 1417.97 46.548135 ( -6.794393 0.618060 0.048644) 58: 1429.14 5.295697 ( 0.725637 2.068444 -0.700490) 59: 1460.68 231.508932 ( 15.151514 -1.365966 -0.273305) 60: 1472.16 26.921926 ( 4.724952 -0.632333 2.048636) 61: 1472.97 22.139731 ( 3.472043 1.463079 -2.818518) 62: 1474.28 39.038074 ( -0.492030 5.740924 -2.416149) 63: 1521.94 15.732297 ( 3.914754 -0.632336 0.084538) 64: 1526.22 22.366365 ( -0.525644 -4.679028 0.443576) 65: 1585.53 92.641243 ( -9.593283 0.779028 0.057342) 66: 1589.28 26.717620 ( -5.128767 0.642389 -0.026549) 67: 1605.71 30.606132 ( -0.449153 -5.513498 0.075705) 68: 1631.14 21.929637 ( 0.387000 4.603462 -0.766816) 69: 3038.11 67.304128 ( 1.026277 7.959460 1.702314) 70: 3130.72 17.602720 ( 0.540735 1.300352 -3.952140) 71: 3163.11 5.131970 ( 0.962517 -2.050439 -0.035106) 72: 3164.05 4.177245 ( -1.302184 -1.575297 -0.000019) 73: 3165.04 9.269327 ( -3.021425 0.292340 -0.234209) 74: 3172.72 13.707709 ( -0.281466 -3.691565 -0.028920) 75: 3178.07 8.513379 ( -1.015796 -2.734613 -0.058567) 76: 3178.54 14.522967 ( -0.284441 -3.798256 -0.123734) 77: 3191.88 27.241929 ( 5.073199 1.191165 -0.292761) 78: 3192.86 24.897068 ( -4.400265 2.346017 -0.175898) 79: 3214.67 5.040174 ( -0.661982 2.143720 -0.080123) 80: 3215.41 4.205113 ( 0.940120 1.821430 -0.060663) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 75 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 194.26 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. 68.01 E(vib) ... 0.50 freq. 94.35 E(vib) ... 0.47 freq. 125.43 E(vib) ... 0.43 freq. 129.47 E(vib) ... 0.43 freq. 245.64 E(vib) ... 0.31 freq. 246.51 E(vib) ... 0.31 freq. 272.09 E(vib) ... 0.29 freq. 340.00 E(vib) ... 0.23 freq. 402.04 E(vib) ... 0.19 freq. 403.28 E(vib) ... 0.19 freq. 435.29 E(vib) ... 0.17 freq. 468.69 E(vib) ... 0.16 freq. 471.58 E(vib) ... 0.15 freq. 528.67 E(vib) ... 0.13 freq. 536.45 E(vib) ... 0.12 freq. 563.26 E(vib) ... 0.11 freq. 573.38 E(vib) ... 0.11 freq. 611.14 E(vib) ... 0.10 freq. 646.08 E(vib) ... 0.09 freq. 706.37 E(vib) ... 0.07 freq. 718.65 E(vib) ... 0.07 freq. 738.05 E(vib) ... 0.06 freq. 748.85 E(vib) ... 0.06 freq. 761.95 E(vib) ... 0.06 freq. 786.47 E(vib) ... 0.05 freq. 844.28 E(vib) ... 0.04 freq. 851.24 E(vib) ... 0.04 freq. 854.87 E(vib) ... 0.04 freq. 864.34 E(vib) ... 0.04 freq. 903.75 E(vib) ... 0.03 freq. 907.72 E(vib) ... 0.03 freq. 909.71 E(vib) ... 0.03 freq. 941.05 E(vib) ... 0.03 freq. 942.34 E(vib) ... 0.03 freq. 1059.63 E(vib) ... 0.02 freq. 1061.84 E(vib) ... 0.02 freq. 1075.41 E(vib) ... 0.02 freq. 1114.80 E(vib) ... 0.01 freq. 1117.12 E(vib) ... 0.01 freq. 1131.18 E(vib) ... 0.01 freq. 1148.52 E(vib) ... 0.01 freq. 1158.03 E(vib) ... 0.01 freq. 1166.92 E(vib) ... 0.01 freq. 1194.49 E(vib) ... 0.01 freq. 1261.31 E(vib) ... 0.01 freq. 1284.08 E(vib) ... 0.01 freq. 1292.16 E(vib) ... 0.01 freq. 1337.40 E(vib) ... 0.01 freq. 1359.77 E(vib) ... 0.01 freq. 1379.43 E(vib) ... 0.01 freq. 1400.65 E(vib) ... 0.00 freq. 1417.97 E(vib) ... 0.00 freq. 1429.14 E(vib) ... 0.00 freq. 1460.68 E(vib) ... 0.00 freq. 1472.16 E(vib) ... 0.00 freq. 1472.97 E(vib) ... 0.00 freq. 1474.28 E(vib) ... 0.00 freq. 1521.94 E(vib) ... 0.00 freq. 1526.22 E(vib) ... 0.00 freq. 1585.53 E(vib) ... 0.00 freq. 1589.28 E(vib) ... 0.00 freq. 1605.71 E(vib) ... 0.00 freq. 1631.14 E(vib) ... 0.00 freq. 3038.11 E(vib) ... 0.00 freq. 3130.72 E(vib) ... 0.00 freq. 3163.11 E(vib) ... 0.00 freq. 3164.05 E(vib) ... 0.00 freq. 3165.04 E(vib) ... 0.00 freq. 3172.72 E(vib) ... 0.00 freq. 3178.07 E(vib) ... 0.00 freq. 3178.54 E(vib) ... 0.00 freq. 3191.88 E(vib) ... 0.00 freq. 3192.86 E(vib) ... 0.00 freq. 3214.67 E(vib) ... 0.00 freq. 3215.41 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 ... -594.36657700 Eh Zero point energy ... 0.21956055 Eh 137.78 kcal/mol Thermal vibrational correction ... 0.00860373 Eh 5.40 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 -594.13558018 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01143627 Eh 7.18 kcal/mol Non-thermal (ZPE) correction 0.21956055 Eh 137.78 kcal/mol ----------------------------------------------------------------------- Total correction 0.23099682 Eh 144.95 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -594.13558018 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -594.13463597 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: 0.048718 0.015255 0.011680 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 ... 0.01410735 Eh 8.85 kcal/mol Rotational entropy ... 0.01501275 Eh 9.42 kcal/mol Translational entropy ... 0.01981166 Eh 12.43 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04958622 Eh 31.12 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -594.13463597 Eh Total entropy correction ... -0.04958622 Eh -31.12 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -594.18422219 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.18235481 Eh 114.43 kcal/mol Timings for individual modules: Sum of individual times ... 4907.704 sec (= 81.795 min) GTO integral calculation ... 20.780 sec (= 0.346 min) 0.4 % SCF iterations ... 1741.711 sec (= 29.029 min) 35.5 % SCF Gradient evaluation ... 424.827 sec (= 7.080 min) 8.7 % Geometry relaxation ... 2.617 sec (= 0.044 min) 0.1 % Analytical frequency calculation... 2717.769 sec (= 45.296 min) 55.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 21 minutes 55 seconds 213 msec