***************** * 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 = AcrH2ylium.inp | 1> #Calculationg Reference Substrate Cations 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 1 2 | 12> H -0.07494 -0.81573 -0.17992 | 13> C 0.01825 0.18664 -0.60144 | 14> H 0.0033 0.0547 -1.69323 | 15> C 1.32942 0.79691 -0.21469 | 16> C -1.15489 1.03049 -0.21186 | 17> C 1.45756 2.18476 -0.21342 | 18> C 2.67428 2.75773 0.13499 | 19> C 3.76357 1.96705 0.45902 | 20> C 3.63823 0.5863 0.4512 | 21> C 2.42238 0.00969 0.1248 | 22> C -2.37267 0.46095 0.13862 | 23> C -3.4627 1.2548 0.45218 | 24> C -3.33722 2.63541 0.43166 | 25> C -2.12044 3.20879 0.1031 | 26> C -1.02662 2.41825 -0.22571 | 27> H 2.76818 3.83934 0.14858 | 28> H 4.70759 2.4289 0.72508 | 29> H 4.484 -0.0409 0.70882 | 30> H 2.31869 -1.07098 0.12934 | 31> H -4.18353 3.26494 0.68165 | 32> H -2.01666 4.28944 0.09738 | 33> H -2.46655 -0.62049 0.16254 | 34> H -4.40747 0.79577 0.72041 | 35> N 0.28475 2.99697 -0.47642 | 36> C 0.45403 4.40806 -0.81864 | 37> H -0.48071 4.90391 -1.13301 | 38> H 1.12242 4.48966 -1.70201 | 39> H 0.88469 4.97252 0.03394 | 40> * | 41> | 42> ****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 .... 77 The number of degrees of freedom .... 78 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.0914 0.358280 2. B(H 2,C 1) 1.0998 0.347322 3. B(C 3,C 1) 1.4971 0.421638 4. B(C 4,C 1) 1.4967 0.422187 5. B(C 5,C 3) 1.3938 0.616240 6. B(C 6,C 5) 1.3893 0.626457 7. B(C 7,C 6) 1.3845 0.637648 8. B(C 8,C 7) 1.3864 0.633000 9. B(C 9,C 8) 1.3847 0.637154 10. B(C 9,C 3) 1.3891 0.626922 11. B(C 10,C 4) 1.3893 0.626367 12. B(C 11,C 10) 1.3844 0.637682 13. B(C 12,C 11) 1.3865 0.632992 14. B(C 13,C 12) 1.3847 0.637186 15. B(C 14,C 4) 1.3937 0.616261 16. B(C 14,C 13) 1.3891 0.626938 17. B(H 15,C 6) 1.0858 0.365748 18. B(H 16,C 7) 1.0841 0.367994 19. B(H 17,C 8) 1.0840 0.368114 20. B(H 18,C 9) 1.0856 0.365911 21. B(H 19,C 12) 1.0840 0.368133 22. B(H 20,C 13) 1.0856 0.365918 23. B(H 21,C 10) 1.0858 0.365738 24. B(H 22,C 11) 1.0841 0.368007 25. B(N 23,C 14) 1.4552 0.440486 26. B(N 23,C 5) 1.4506 0.447856 27. B(C 24,N 23) 1.4618 0.429810 28. B(H 25,C 24) 1.1038 0.342265 29. B(H 26,C 24) 1.1107 0.333681 30. B(H 27,C 24) 1.1095 0.335214 31. A(H 0,C 1,H 2) 105.7870 0.288966 32. A(H 0,C 1,C 3) 110.4511 0.330577 33. A(H 2,C 1,C 3) 108.4972 0.328884 34. A(H 0,C 1,C 4) 110.5096 0.330648 35. A(H 2,C 1,C 4) 108.3832 0.328955 36. A(C 3,C 1,C 4) 112.9181 0.378887 37. A(C 5,C 3,C 9) 119.4563 0.434458 38. A(C 1,C 3,C 9) 121.4157 0.406025 39. A(C 1,C 3,C 5) 119.1225 0.404794 40. A(C 1,C 4,C 14) 119.1215 0.404889 41. A(C 1,C 4,C 10) 121.4380 0.406054 42. A(C 10,C 4,C 14) 119.4299 0.434392 43. A(C 6,C 5,N 23) 121.5078 0.407685 44. A(C 3,C 5,N 23) 118.8837 0.406501 45. A(C 3,C 5,C 6) 119.4342 0.434400 46. A(C 7,C 6,H 15) 119.8647 0.355528 47. A(C 5,C 6,H 15) 119.3225 0.354462 48. A(C 5,C 6,C 7) 120.8125 0.437080 49. A(C 8,C 7,H 16) 120.2901 0.355456 50. A(C 6,C 7,H 16) 119.9517 0.355897 51. A(C 6,C 7,C 8) 119.7565 0.437900 52. A(C 9,C 8,H 17) 120.0119 0.355870 53. A(C 7,C 8,H 17) 120.2875 0.355475 54. A(C 7,C 8,C 9) 119.6977 0.437839 55. A(C 8,C 9,H 18) 119.8279 0.355508 56. A(C 3,C 9,H 18) 119.3405 0.354533 57. A(C 3,C 9,C 8) 120.8312 0.437078 58. A(C 11,C 10,H 21) 119.8713 0.355530 59. A(C 4,C 10,H 21) 119.3178 0.354452 60. A(C 4,C 10,C 11) 120.8106 0.437073 61. A(C 12,C 11,H 22) 120.2767 0.355457 62. A(C 10,C 11,H 22) 119.9605 0.355903 63. A(C 10,C 11,C 12) 119.7609 0.437903 64. A(C 11,C 12,H 19) 120.2803 0.355478 65. A(C 11,C 12,C 13) 119.6958 0.437842 66. A(C 13,C 12,H 19) 120.0208 0.355877 67. A(C 12,C 13,C 14) 120.8291 0.437084 68. A(C 14,C 13,H 20) 119.3392 0.354536 69. A(C 12,C 13,H 20) 119.8313 0.355512 70. A(C 4,C 14,C 13) 119.4621 0.434463 71. A(C 13,C 14,N 23) 121.6067 0.406545 72. A(C 4,C 14,N 23) 118.7277 0.405313 73. A(C 14,N 23,C 24) 121.9104 0.378141 74. A(C 5,N 23,C 24) 119.2937 0.379229 75. A(C 5,N 23,C 14) 118.3389 0.380845 76. A(H 26,C 24,H 27) 109.8884 0.284199 77. A(H 25,C 24,H 27) 108.6033 0.285324 78. A(N 23,C 24,H 27) 110.8639 0.326035 79. A(H 25,C 24,H 26) 104.4818 0.285121 80. A(N 23,C 24,H 26) 109.0734 0.325789 81. A(N 23,C 24,H 25) 113.7176 0.327155 82. D(C 5,C 3,C 1,H 2) 87.7314 0.013143 83. D(C 9,C 3,C 1,H 2) -91.4127 0.013143 84. D(C 9,C 3,C 1,H 0) 24.1142 0.013143 85. D(C 5,C 3,C 1,C 4) -32.4336 0.013143 86. D(C 5,C 3,C 1,H 0) -156.7417 0.013143 87. D(C 9,C 3,C 1,C 4) 148.4224 0.013143 88. D(C 10,C 4,C 1,H 0) -23.7355 0.013176 89. D(C 14,C 4,C 1,C 3) 33.1789 0.013176 90. D(C 14,C 4,C 1,H 2) -87.0514 0.013176 91. D(C 10,C 4,C 1,H 2) 91.7581 0.013176 92. D(C 10,C 4,C 1,C 3) -148.0116 0.013176 93. D(C 14,C 4,C 1,H 0) 157.4550 0.013176 94. D(C 6,C 5,C 3,C 9) -0.3730 0.026259 95. D(C 6,C 5,C 3,C 1) -179.5341 0.026259 96. D(N 23,C 5,C 3,C 1) 5.1912 0.026259 97. D(N 23,C 5,C 3,C 9) -175.6477 0.026259 98. D(H 15,C 6,C 5,N 23) -4.0195 0.027191 99. D(H 15,C 6,C 5,C 3) -179.1662 0.027191 100. D(C 7,C 6,C 5,N 23) 176.1934 0.027191 101. D(C 7,C 6,C 5,C 3) 1.0466 0.027191 102. D(H 16,C 7,C 6,H 15) -0.0262 0.028236 103. D(H 16,C 7,C 6,C 5) 179.7598 0.028236 104. D(C 8,C 7,C 6,H 15) 179.4921 0.028236 105. D(C 8,C 7,C 6,C 5) -0.7219 0.028236 106. D(H 17,C 8,C 7,H 16) -0.1439 0.027799 107. D(H 17,C 8,C 7,C 6) -179.6606 0.027799 108. D(C 9,C 8,C 7,H 16) 179.2387 0.027799 109. D(C 9,C 8,C 7,C 6) -0.2779 0.027799 110. D(H 18,C 9,C 3,C 1) -1.2463 0.027234 111. D(C 8,C 9,C 3,C 5) -0.6221 0.027234 112. D(C 8,C 9,C 3,C 1) 178.5191 0.027234 113. D(H 18,C 9,C 8,H 17) 0.1002 0.028189 114. D(H 18,C 9,C 8,C 7) -179.2842 0.028189 115. D(C 3,C 9,C 8,H 17) -179.6641 0.028189 116. D(C 3,C 9,C 8,C 7) 0.9515 0.028189 117. D(H 18,C 9,C 3,C 5) 179.6124 0.027234 118. D(H 21,C 10,C 4,C 14) -179.1339 0.027183 119. D(H 21,C 10,C 4,C 1) 2.0602 0.027183 120. D(C 11,C 10,C 4,C 14) 1.0534 0.027183 121. D(C 11,C 10,C 4,C 1) -177.7525 0.027183 122. D(H 22,C 11,C 10,H 21) -0.0273 0.028239 123. D(H 22,C 11,C 10,C 4) 179.7843 0.028239 124. D(C 12,C 11,C 10,H 21) 179.4679 0.028239 125. D(C 12,C 11,C 10,C 4) -0.7205 0.028239 126. D(H 19,C 12,C 11,H 22) -0.1293 0.027798 127. D(H 19,C 12,C 11,C 10) -179.6228 0.027798 128. D(C 13,C 12,C 11,H 22) 179.2176 0.027798 129. D(C 13,C 12,C 11,C 10) -0.2760 0.027798 130. D(H 20,C 13,C 12,H 19) 0.0449 0.028192 131. D(H 20,C 13,C 12,C 11) -179.3037 0.028192 132. D(C 14,C 13,C 12,H 19) -179.7137 0.028192 133. D(C 14,C 13,C 12,C 11) 0.9378 0.028192 134. D(N 23,C 14,C 13,H 20) 4.8892 0.027235 135. D(C 4,C 14,C 13,H 20) 179.6400 0.027235 136. D(C 4,C 14,C 13,C 12) -0.6002 0.027235 137. D(N 23,C 14,C 4,C 10) 174.5111 0.026260 138. D(N 23,C 14,C 4,C 1) -6.6551 0.026260 139. D(N 23,C 14,C 13,C 12) -175.3511 0.027235 140. D(C 13,C 14,C 4,C 10) -0.3913 0.026260 141. D(C 13,C 14,C 4,C 1) 178.4425 0.026260 142. D(C 24,N 23,C 5,C 3) -164.3417 0.015796 143. D(C 14,N 23,C 5,C 6) -151.9085 0.015796 144. D(C 14,N 23,C 5,C 3) 23.2642 0.015796 145. D(C 24,N 23,C 14,C 13) -19.9003 0.015280 146. D(C 24,N 23,C 14,C 4) 165.3114 0.015280 147. D(C 5,N 23,C 14,C 13) 152.2842 0.015280 148. D(C 5,N 23,C 14,C 4) -22.5041 0.015280 149. D(C 24,N 23,C 5,C 6) 20.4855 0.015796 150. D(H 27,C 24,N 23,C 14) 106.9677 0.015750 151. D(H 27,C 24,N 23,C 5) -65.1443 0.015750 152. D(H 26,C 24,N 23,C 14) -131.9016 0.015750 153. D(H 26,C 24,N 23,C 5) 55.9864 0.015750 154. D(H 25,C 24,N 23,C 14) -15.7394 0.015750 155. D(H 25,C 24,N 23,C 5) 172.1486 0.015750 ----------------------------------------------------------------- Number of atoms .... 28 Number of degrees of freedom .... 155 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.074940 -0.815730 -0.179920 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 H 1.0000 0 1.008 -0.141616 -1.541506 -0.340000 1 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 2 H 1.0000 0 1.008 0.006236 0.103368 -3.199741 3 C 6.0000 0 12.011 2.512240 1.505942 -0.405705 4 C 6.0000 0 12.011 -2.182426 1.947344 -0.400357 5 C 6.0000 0 12.011 2.754389 4.128598 -0.403305 6 C 6.0000 0 12.011 5.053657 5.211354 0.255094 7 C 6.0000 0 12.011 7.112117 3.717186 0.867422 8 C 6.0000 0 12.011 6.875258 1.107946 0.852644 9 C 6.0000 0 12.011 4.577635 0.018311 0.235838 10 C 6.0000 0 12.011 -4.483697 0.871069 0.261954 11 C 6.0000 0 12.011 -6.543555 2.371228 0.854496 12 C 6.0000 0 12.011 -6.306432 4.980203 0.815719 13 C 6.0000 0 12.011 -4.007051 6.063734 0.194831 14 C 6.0000 0 12.011 -1.940031 4.569830 -0.426530 15 H 1.0000 0 1.008 5.231102 7.255301 0.280776 16 H 1.0000 0 1.008 8.896056 4.589956 1.370203 17 H 1.0000 0 1.008 8.473532 -0.077290 1.339476 18 H 1.0000 0 1.008 4.381689 -2.023859 0.244417 19 H 1.0000 0 1.008 -7.905726 6.169842 1.288132 20 H 1.0000 0 1.008 -3.810935 8.105867 0.184022 21 H 1.0000 0 1.008 -4.661104 -1.172556 0.307156 22 H 1.0000 0 1.008 -8.328911 1.503787 1.361378 23 N 7.0000 0 14.007 0.538100 5.663453 -0.900303 24 C 6.0000 0 12.011 0.857992 8.330026 -1.547005 25 H 1.0000 0 1.008 -0.908410 9.267047 -2.141079 26 H 1.0000 0 1.008 2.121066 8.484228 -3.216333 27 H 1.0000 0 1.008 1.671822 9.396701 0.064137 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091379449779 0.00000000 0.00000000 H 2 1 0 1.099835019537 105.78696785 0.00000000 C 2 1 3 1.497054375866 110.45109583 242.78664714 C 2 1 3 1.496700657613 110.50960848 117.10825113 C 4 2 1 1.393753599098 119.12252995 203.25830351 C 6 4 2 1.389277404768 119.43422008 180.46588959 C 7 6 4 1.384457658219 120.81245914 1.04664696 C 8 7 6 1.386449360958 119.75646441 359.27809191 C 9 8 7 1.384668651555 119.69770440 359.72206951 C 5 2 1 1.389316439980 121.43801779 336.26449154 C 11 5 2 1.384443244413 120.81059271 182.24751641 C 12 11 5 1.386452405566 119.76086466 359.27950385 C 13 12 11 1.384655143492 119.69576705 359.72399927 C 14 13 12 1.389068644848 120.82909255 0.93776692 H 7 6 4 1.085763367498 119.32254340 180.83383248 H 8 7 6 1.084097369474 119.95169790 179.75979331 H 9 8 7 1.084008670307 120.28749467 180.33941140 H 10 9 8 1.085642609978 119.82793969 180.71577777 H 13 12 11 1.083994297540 120.28025555 180.37717280 H 14 13 12 1.085636877275 119.83129519 180.69632789 H 11 5 2 1.085770737495 119.31780607 2.06018658 H 12 11 5 1.084087739392 119.96050691 179.78431392 N 6 4 2 1.450633441018 118.88365713 5.19122234 C 24 6 4 1.461829413748 119.29374239 195.65825693 H 25 24 6 1.103827245089 113.71761007 172.14857011 H 25 24 6 1.110741333074 109.07343234 55.98639473 H 25 24 6 1.109493480648 110.86393649 294.85567127 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062408268272 0.00000000 0.00000000 H 2 1 0 2.078386979421 105.78696785 0.00000000 C 2 1 3 2.829022777975 110.45109583 242.78664714 C 2 1 3 2.828354347349 110.50960848 117.10825113 C 4 2 1 2.633812600463 119.12252995 203.25830351 C 6 4 2 2.625353819057 119.43422008 180.46588959 C 7 6 4 2.616245818043 120.81245914 1.04664696 C 8 7 6 2.620009590760 119.75646441 359.27809191 C 9 8 7 2.616644537666 119.69770440 359.72206951 C 5 2 1 2.625427584918 121.43801779 336.26449154 C 11 5 2 2.616218579897 120.81059271 182.24751641 C 12 11 5 2.620015344236 119.76086466 359.27950385 C 13 12 11 2.616619011126 119.69576705 359.72399927 C 14 13 12 2.624959319980 120.82909255 0.93776692 H 7 6 4 2.051795410815 119.32254340 180.83383248 H 8 7 6 2.048647130810 119.95169790 179.75979331 H 9 8 7 2.048479513676 120.28749467 180.33941140 H 10 9 8 2.051567212174 119.82793969 180.71577777 H 13 12 11 2.048452353084 120.28025555 180.37717280 H 14 13 12 2.051556378936 119.83129519 180.69632789 H 11 5 2 2.051809338091 119.31780607 2.06018658 H 12 11 5 2.048628932593 119.96050691 179.78431392 N 6 4 2 2.741299924232 118.88365713 5.19122234 C 24 6 4 2.762457246495 119.29374239 195.65825693 H 25 24 6 2.085931192378 113.71761007 172.14857011 H 25 24 6 2.098996925137 109.07343234 55.98639473 H 25 24 6 2.096638825795 110.86393649 294.85567127 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 Atom 23N basis set group => 3 Atom 24C basis set group => 2 Atom 25H basis set group => 1 Atom 26H basis set group => 1 Atom 27H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 Atom 23N basis set group => 3 Atom 24C basis set group => 2 Atom 25H basis set group => 1 Atom 26H basis set group => 1 Atom 27H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 378 # of primitive gaussian functions ... 794 # of contracted shells ... 217 # of contracted basis functions ... 543 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 464 # of primitive gaussian functions ... 1258 # of contracted shells ... 290 # of contracted aux-basis functions ... 878 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.62 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) 19729 of 23653 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.018 sec) Shell pair data done in ( 0.024 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.627 sec ( 0.010 min) One electron matrix time ... 0.167 sec ( 0.003 min) = 26.6% Schwartz matrix evaluation time ... 0.367 sec ( 0.006 min) = 58.5% Two index repulsion integral time ... 0.023 sec ( 0.000 min) = 3.7% Cholesky decomposition of V ... 0.022 sec ( 0.000 min) = 3.5% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 878 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... AcrH2ylium Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 103 Basis Dimension Dim .... 543 Nuclear Repulsion ENuc .... 923.3127152844 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 ... 5.736e-06 Time for diagonalization ... 0.096 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.141 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31676 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31676 Total number of batches ... 509 Average number of points per batch ... 62 Average number of grid points per atom ... 1131 Average number of shells per batch ... 132.09 (60.87%) Average number of basis functions per batch ... 340.62 (62.73%) Average number of large shells per batch ... 98.18 (74.33%) Average number of large basis fcns per batch ... 246.58 (72.39%) Maximum spatial batch extension ... 22.66, 15.61, 15.52 au Average spatial batch extension ... 0.41, 0.38, 0.43 au Time for grid setup = 0.187 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 ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 104.014686796 EX = -71.858006197 EC = -3.488865830 EX+EC = -75.346872028 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 ( 0.8 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11681 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11681 Total number of batches ... 196 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 140.31 (64.66%) Average number of basis functions per batch ... 365.23 (67.26%) Average number of large shells per batch ... 106.38 (75.82%) Average number of large basis fcns per batch ... 270.38 (74.03%) Maximum spatial batch extension ... 12.19, 14.14, 15.74 au Average spatial batch extension ... 0.52, 0.51, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14759 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14759 Total number of batches ... 246 Average number of points per batch ... 59 Average number of grid points per atom ... 527 Average number of shells per batch ... 139.59 (64.33%) Average number of basis functions per batch ... 362.22 (66.71%) Average number of large shells per batch ... 104.91 (75.15%) Average number of large basis fcns per batch ... 265.28 (73.24%) Maximum spatial batch extension ... 13.42, 15.66, 17.84 au Average spatial batch extension ... 0.49, 0.47, 0.61 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27728 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27728 Total number of batches ... 448 Average number of points per batch ... 61 Average number of grid points per atom ... 990 Average number of shells per batch ... 133.89 (61.70%) Average number of basis functions per batch ... 345.58 (63.64%) Average number of large shells per batch ... 99.32 (74.17%) Average number of large basis fcns per batch ... 249.70 (72.26%) Maximum spatial batch extension ... 21.71, 14.96, 14.92 au Average spatial batch extension ... 0.42, 0.40, 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 = 0.508 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 806 GEPOL Volume ... 1634.9158 GEPOL Surface-area ... 833.8876 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 -594.6538097905 0.000000000000 0.00782557 0.00012555 0.1206751 0.077070040 1 -594.7094023620 -0.055592571421 0.01350334 0.00017676 0.1058984 0.064940283 2 -594.7450646151 -0.035662253102 0.02129852 0.00025937 0.0838742 0.050448680 3 -594.7737436039 -0.028678988838 0.02669645 0.00034033 0.0490134 0.028983378 4 -594.7842535738 -0.010509969866 0.00268087 0.00004299 0.0137361 0.003275186 5 -594.7855186169 -0.001265043156 0.00340759 0.00004950 0.0133563 0.002009077 6 -594.7863846672 -0.000866050255 0.00812573 0.00007542 0.0095784 0.002494773 7 -594.7873355495 -0.000950882345 0.00118398 0.00002261 0.0018134 0.001337063 8 -594.7874096296 -0.000074080080 0.00136107 0.00001432 0.0011753 0.001101580 9 -594.7874497189 -0.000040089297 0.00044248 0.00000602 0.0005552 0.000662950 10 -594.7874703971 -0.000020678182 0.00031654 0.00000236 0.0003862 0.000217012 *** 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 11 -594.78747247 -0.0000020777 0.000171 0.000171 0.000088 0.000001 *** Restarting incremental Fock matrix formation *** 12 -594.78748288 -0.0000104049 0.000030 0.000278 0.000240 0.000004 13 -594.78748286 0.0000000163 0.000046 0.000086 0.000053 0.000001 14 -594.78748293 -0.0000000636 0.000013 0.000100 0.000033 0.000001 15 -594.78748294 -0.0000000113 0.000018 0.000032 0.000010 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 121148 ( 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 ... 121148 Total number of batches ... 1909 Average number of points per batch ... 63 Average number of grid points per atom ... 4327 Average number of shells per batch ... 121.67 (56.07%) Average number of basis functions per batch ... 310.58 (57.20%) Average number of large shells per batch ... 88.68 (72.88%) Average number of large basis fcns per batch ... 219.28 (70.60%) Maximum spatial batch extension ... 21.09, 16.05, 13.13 au Average spatial batch extension ... 0.27, 0.28, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000779174 Integrated number of electrons ... 103.000205122 Previous integrated no of electrons ... 103.011417026 Old exchange energy = -9.701941006 Eh New exchange energy = -9.701891220 Eh Exchange energy change after final integration = 0.000049786 Eh Total energy after final integration = -594.786653995 Eh Final COS-X integration done in = 12.490 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -594.78665400 Eh -16184.96768 eV Components: Nuclear Repulsion : 923.31271528 Eh 25124.61629 eV Electronic Energy : -1518.09936928 Eh -41309.58398 eV One Electron Energy: -2620.22310752 Eh -71299.89557 eV Two Electron Energy: 1102.12373824 Eh 29990.31160 eV CPCM Dielectric : -0.07402084 Eh -2.01421 eV Virial components: Potential Energy : -1186.44143870 Eh -32284.71287 eV Kinetic Energy : 591.65478471 Eh 16099.74519 eV Virial Ratio : 2.00529341 DFT components: N(Alpha) : 52.000096945237 electrons N(Beta) : 51.000108177129 electrons N(Total) : 103.000205122366 electrons E(X) : -72.449560131288 Eh E(C) : -4.081450520523 Eh E(XC) : -76.531010651812 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03089843 Charge-correction : 0.00377701 Eh 0.10278 eV Free-energy (cav+disp) : 0.00462218 Eh 0.12578 eV Corrected G(solv) : -594.77825481 Eh -16184.73913 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6742e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.7065e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.3792e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1262e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760152 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010152 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.293693 -388.9512 1 1.0000 -10.124249 -275.4948 2 1.0000 -10.122089 -275.4361 3 1.0000 -10.094913 -274.6966 4 1.0000 -10.087001 -274.4812 5 1.0000 -10.086550 -274.4690 6 1.0000 -10.071447 -274.0580 7 1.0000 -10.070485 -274.0318 8 1.0000 -10.066393 -273.9205 9 1.0000 -10.065971 -273.9090 10 1.0000 -10.065647 -273.9002 11 1.0000 -10.062250 -273.8077 12 1.0000 -10.061798 -273.7954 13 1.0000 -10.061520 -273.7879 14 1.0000 -10.060848 -273.7696 15 1.0000 -0.986966 -26.8567 16 1.0000 -0.869050 -23.6481 17 1.0000 -0.864455 -23.5230 18 1.0000 -0.802804 -21.8454 19 1.0000 -0.766953 -20.8698 20 1.0000 -0.751169 -20.4403 21 1.0000 -0.747899 -20.3514 22 1.0000 -0.707491 -19.2518 23 1.0000 -0.675305 -18.3760 24 1.0000 -0.635079 -17.2814 25 1.0000 -0.610510 -16.6128 26 1.0000 -0.604999 -16.4629 27 1.0000 -0.565699 -15.3935 28 1.0000 -0.552904 -15.0453 29 1.0000 -0.524556 -14.2739 30 1.0000 -0.493424 -13.4268 31 1.0000 -0.483269 -13.1504 32 1.0000 -0.476607 -12.9691 33 1.0000 -0.466827 -12.7030 34 1.0000 -0.464996 -12.6532 35 1.0000 -0.444646 -12.0994 36 1.0000 -0.442728 -12.0472 37 1.0000 -0.434260 -11.8168 38 1.0000 -0.422132 -11.4868 39 1.0000 -0.401265 -10.9190 40 1.0000 -0.393677 -10.7125 41 1.0000 -0.388510 -10.5719 42 1.0000 -0.386129 -10.5071 43 1.0000 -0.377260 -10.2658 44 1.0000 -0.361739 -9.8434 45 1.0000 -0.351088 -9.5536 46 1.0000 -0.346338 -9.4243 47 1.0000 -0.337008 -9.1705 48 1.0000 -0.283560 -7.7161 49 1.0000 -0.274498 -7.4695 50 1.0000 -0.267251 -7.2723 51 1.0000 -0.240509 -6.5446 52 0.0000 -0.057915 -1.5760 53 0.0000 -0.056899 -1.5483 54 0.0000 -0.045693 -1.2434 55 0.0000 -0.038068 -1.0359 56 0.0000 0.024253 0.6599 57 0.0000 0.033029 0.8988 58 0.0000 0.040786 1.1098 59 0.0000 0.042915 1.1678 60 0.0000 0.067220 1.8292 61 0.0000 0.070029 1.9056 62 0.0000 0.075491 2.0542 63 0.0000 0.081585 2.2200 64 0.0000 0.087366 2.3773 65 0.0000 0.089215 2.4277 66 0.0000 0.098552 2.6817 67 0.0000 0.103579 2.8185 68 0.0000 0.106183 2.8894 69 0.0000 0.113932 3.1003 70 0.0000 0.118830 3.2335 71 0.0000 0.122260 3.3269 72 0.0000 0.127434 3.4677 73 0.0000 0.135063 3.6753 74 0.0000 0.141254 3.8437 75 0.0000 0.156496 4.2585 76 0.0000 0.157463 4.2848 77 0.0000 0.170192 4.6312 78 0.0000 0.178759 4.8643 79 0.0000 0.186149 5.0654 80 0.0000 0.188110 5.1187 81 0.0000 0.196479 5.3465 82 0.0000 0.197860 5.3840 83 0.0000 0.206922 5.6306 84 0.0000 0.210326 5.7233 85 0.0000 0.215787 5.8719 86 0.0000 0.218040 5.9332 87 0.0000 0.232882 6.3370 88 0.0000 0.234660 6.3854 89 0.0000 0.236739 6.4420 90 0.0000 0.238808 6.4983 91 0.0000 0.239170 6.5082 92 0.0000 0.255384 6.9494 93 0.0000 0.262468 7.1421 94 0.0000 0.265356 7.2207 95 0.0000 0.282651 7.6913 96 0.0000 0.287879 7.8336 97 0.0000 0.290955 7.9173 98 0.0000 0.299611 8.1528 99 0.0000 0.306653 8.3445 100 0.0000 0.314106 8.5472 101 0.0000 0.315216 8.5775 102 0.0000 0.319178 8.6853 103 0.0000 0.327414 8.9094 104 0.0000 0.334505 9.1023 105 0.0000 0.344178 9.3656 106 0.0000 0.346398 9.4260 107 0.0000 0.350632 9.5412 108 0.0000 0.350714 9.5434 109 0.0000 0.353486 9.6188 110 0.0000 0.368156 10.0180 111 0.0000 0.370529 10.0826 112 0.0000 0.377742 10.2789 113 0.0000 0.392411 10.6780 114 0.0000 0.393623 10.7110 115 0.0000 0.395630 10.7656 116 0.0000 0.399273 10.8648 117 0.0000 0.405140 11.0244 118 0.0000 0.407651 11.0928 119 0.0000 0.412874 11.2349 120 0.0000 0.420920 11.4538 121 0.0000 0.425664 11.5829 122 0.0000 0.436993 11.8912 123 0.0000 0.439818 11.9680 124 0.0000 0.446815 12.1584 125 0.0000 0.450582 12.2610 126 0.0000 0.457356 12.4453 127 0.0000 0.465720 12.6729 128 0.0000 0.468039 12.7360 129 0.0000 0.475900 12.9499 130 0.0000 0.480250 13.0683 131 0.0000 0.488237 13.2856 132 0.0000 0.493053 13.4167 133 0.0000 0.502358 13.6699 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0.211438 5.7535 85 0.0000 0.216848 5.9007 86 0.0000 0.219115 5.9624 87 0.0000 0.233615 6.3570 88 0.0000 0.236003 6.4220 89 0.0000 0.238096 6.4789 90 0.0000 0.239751 6.5240 91 0.0000 0.241407 6.5690 92 0.0000 0.257110 6.9963 93 0.0000 0.264400 7.1947 94 0.0000 0.266675 7.2566 95 0.0000 0.284759 7.7487 96 0.0000 0.289824 7.8865 97 0.0000 0.292271 7.9531 98 0.0000 0.301112 8.1937 99 0.0000 0.308559 8.3963 100 0.0000 0.316090 8.6012 101 0.0000 0.317882 8.6500 102 0.0000 0.321205 8.7404 103 0.0000 0.329349 8.9620 104 0.0000 0.337356 9.1799 105 0.0000 0.345946 9.4137 106 0.0000 0.348648 9.4872 107 0.0000 0.351891 9.5755 108 0.0000 0.353205 9.6112 109 0.0000 0.354797 9.6545 110 0.0000 0.369545 10.0558 111 0.0000 0.372698 10.1416 112 0.0000 0.379169 10.3177 113 0.0000 0.394063 10.7230 114 0.0000 0.394638 10.7386 115 0.0000 0.396666 10.7938 116 0.0000 0.400302 10.8928 117 0.0000 0.406814 11.0700 118 0.0000 0.409492 11.1428 119 0.0000 0.414609 11.2821 120 0.0000 0.422945 11.5089 121 0.0000 0.426991 11.6190 122 0.0000 0.438160 11.9229 123 0.0000 0.441136 12.0039 124 0.0000 0.447856 12.1868 125 0.0000 0.451765 12.2931 126 0.0000 0.459091 12.4925 127 0.0000 0.466600 12.6968 128 0.0000 0.469290 12.7700 129 0.0000 0.478398 13.0179 130 0.0000 0.481726 13.1084 131 0.0000 0.489126 13.3098 132 0.0000 0.494237 13.4489 133 0.0000 0.503565 13.7027 134 0.0000 0.514493 14.0001 135 0.0000 0.527451 14.3527 136 0.0000 0.532465 14.4891 137 0.0000 0.544120 14.8063 138 0.0000 0.562906 15.3175 139 0.0000 0.568679 15.4745 140 0.0000 0.575812 15.6687 141 0.0000 0.583714 15.8837 142 0.0000 0.594633 16.1808 143 0.0000 0.598768 16.2933 144 0.0000 0.612223 16.6594 145 0.0000 0.621498 16.9118 146 0.0000 0.631178 17.1752 147 0.0000 0.635995 17.3063 148 0.0000 0.636719 17.3260 149 0.0000 0.647496 17.6193 150 0.0000 0.650009 17.6876 151 0.0000 0.661679 18.0052 152 0.0000 0.668310 18.1856 153 0.0000 0.674474 18.3534 154 0.0000 0.680562 18.5190 155 0.0000 0.694377 18.8950 156 0.0000 0.697224 18.9724 157 0.0000 0.701757 19.0958 158 0.0000 0.707398 19.2493 159 0.0000 0.720653 19.6100 160 0.0000 0.732449 19.9310 161 0.0000 0.742217 20.1968 162 0.0000 0.748932 20.3795 163 0.0000 0.759508 20.6673 164 0.0000 0.763956 20.7883 165 0.0000 0.779661 21.2157 166 0.0000 0.784724 21.3534 167 0.0000 0.795297 21.6411 168 0.0000 0.797486 21.7007 169 0.0000 0.808723 22.0065 170 0.0000 0.833529 22.6815 171 0.0000 0.838395 22.8139 172 0.0000 0.843781 22.9605 173 0.0000 0.850199 23.1351 174 0.0000 0.860335 23.4109 175 0.0000 0.863268 23.4907 176 0.0000 0.880959 23.9721 177 0.0000 0.892560 24.2878 178 0.0000 0.901354 24.5271 179 0.0000 0.913095 24.8466 180 0.0000 0.935928 25.4679 181 0.0000 0.942126 25.6366 182 0.0000 0.946319 25.7506 183 0.0000 0.949921 25.8487 184 0.0000 0.973822 26.4991 185 0.0000 0.980320 26.6759 186 0.0000 0.982488 26.7349 187 0.0000 1.002503 27.2795 188 0.0000 1.021462 27.7954 189 0.0000 1.025699 27.9107 190 0.0000 1.045538 28.4505 191 0.0000 1.052702 28.6455 192 0.0000 1.057648 28.7801 193 0.0000 1.074764 29.2458 194 0.0000 1.090488 29.6737 195 0.0000 1.110036 30.2056 196 0.0000 1.119862 30.4730 197 0.0000 1.122678 30.5496 198 0.0000 1.134522 30.8719 199 0.0000 1.137290 30.9472 200 0.0000 1.154730 31.4218 201 0.0000 1.166801 31.7503 202 0.0000 1.176294 32.0086 203 0.0000 1.186388 32.2832 204 0.0000 1.192535 32.4505 205 0.0000 1.195391 32.5282 206 0.0000 1.219291 33.1786 207 0.0000 1.222258 33.2593 208 0.0000 1.226502 33.3748 209 0.0000 1.233217 33.5575 210 0.0000 1.238779 33.7089 211 0.0000 1.248638 33.9772 212 0.0000 1.259103 34.2619 213 0.0000 1.290750 35.1231 214 0.0000 1.298559 35.3356 215 0.0000 1.312850 35.7245 216 0.0000 1.321460 35.9587 217 0.0000 1.336140 36.3582 218 0.0000 1.340668 36.4814 219 0.0000 1.354779 36.8654 220 0.0000 1.368424 37.2367 221 0.0000 1.378642 37.5148 222 0.0000 1.383204 37.6389 223 0.0000 1.394474 37.9456 224 0.0000 1.410563 38.3834 225 0.0000 1.415533 38.5186 226 0.0000 1.429097 38.8877 227 0.0000 1.444489 39.3065 228 0.0000 1.454451 39.5776 229 0.0000 1.461918 39.7808 230 0.0000 1.468115 39.9494 231 0.0000 1.478509 40.2323 232 0.0000 1.496495 40.7217 233 0.0000 1.500975 40.8436 234 0.0000 1.517168 41.2842 235 0.0000 1.527300 41.5599 236 0.0000 1.533572 41.7306 237 0.0000 1.541264 41.9399 238 0.0000 1.545769 42.0625 239 0.0000 1.551326 42.2137 240 0.0000 1.560160 42.4541 241 0.0000 1.572774 42.7974 242 0.0000 1.576429 42.8968 243 0.0000 1.587400 43.1954 244 0.0000 1.590116 43.2693 245 0.0000 1.595423 43.4137 246 0.0000 1.602435 43.6045 247 0.0000 1.626739 44.2658 248 0.0000 1.632325 44.4178 249 0.0000 1.635899 44.5151 250 0.0000 1.659059 45.1453 251 0.0000 1.661874 45.2219 252 0.0000 1.664237 45.2862 253 0.0000 1.671353 45.4798 254 0.0000 1.681064 45.7441 255 0.0000 1.684085 45.8263 256 0.0000 1.695355 46.1330 257 0.0000 1.712723 46.6056 258 0.0000 1.722231 46.8643 259 0.0000 1.733310 47.1658 260 0.0000 1.772080 48.2207 261 0.0000 1.776845 48.3504 262 0.0000 1.810744 49.2729 263 0.0000 1.817469 49.4559 264 0.0000 1.823456 49.6188 265 0.0000 1.825545 49.6756 266 0.0000 1.839583 50.0576 267 0.0000 1.876086 51.0509 268 0.0000 1.888805 51.3970 269 0.0000 1.908206 51.9249 270 0.0000 1.917703 52.1834 271 0.0000 1.934570 52.6423 272 0.0000 1.938387 52.7462 273 0.0000 1.947176 52.9854 274 0.0000 1.959208 53.3128 275 0.0000 1.979144 53.8552 276 0.0000 1.981972 53.9322 277 0.0000 1.996482 54.3270 278 0.0000 2.017720 54.9049 279 0.0000 2.038091 55.4593 280 0.0000 2.040848 55.5343 281 0.0000 2.060574 56.0711 282 0.0000 2.073528 56.4236 283 0.0000 2.080175 56.6044 284 0.0000 2.086514 56.7769 285 0.0000 2.103194 57.2308 286 0.0000 2.108255 57.3685 287 0.0000 2.137481 58.1638 288 0.0000 2.142623 58.3037 289 0.0000 2.153916 58.6110 290 0.0000 2.161853 58.8270 291 0.0000 2.169712 59.0409 292 0.0000 2.186109 59.4871 293 0.0000 2.191644 59.6377 294 0.0000 2.196967 59.7825 295 0.0000 2.200351 59.8746 296 0.0000 2.221537 60.4511 297 0.0000 2.254496 61.3480 298 0.0000 2.267078 61.6903 299 0.0000 2.285718 62.1976 300 0.0000 2.302701 62.6597 301 0.0000 2.315723 63.0140 302 0.0000 2.326320 63.3024 303 0.0000 2.337683 63.6116 304 0.0000 2.370275 64.4985 305 0.0000 2.379271 64.7433 306 0.0000 2.393959 65.1429 307 0.0000 2.399367 65.2901 308 0.0000 2.420707 65.8708 309 0.0000 2.430084 66.1259 310 0.0000 2.440755 66.4163 311 0.0000 2.453251 66.7563 312 0.0000 2.472422 67.2780 313 0.0000 2.481471 67.5242 314 0.0000 2.492613 67.8275 315 0.0000 2.501321 68.0644 316 0.0000 2.521916 68.6248 317 0.0000 2.526373 68.7461 318 0.0000 2.545579 69.2687 319 0.0000 2.551669 69.4344 320 0.0000 2.563620 69.7597 321 0.0000 2.568161 69.8832 322 0.0000 2.569106 69.9089 323 0.0000 2.582463 70.2724 324 0.0000 2.588586 70.4390 325 0.0000 2.593843 70.5820 326 0.0000 2.602084 70.8063 327 0.0000 2.610103 71.0245 328 0.0000 2.624019 71.4032 329 0.0000 2.627087 71.4867 330 0.0000 2.636988 71.7561 331 0.0000 2.642673 71.9108 332 0.0000 2.651678 72.1558 333 0.0000 2.669205 72.6328 334 0.0000 2.672677 72.7272 335 0.0000 2.679672 72.9176 336 0.0000 2.691717 73.2453 337 0.0000 2.696108 73.3648 338 0.0000 2.712999 73.8245 339 0.0000 2.724652 74.1416 340 0.0000 2.726883 74.2023 341 0.0000 2.737411 74.4887 342 0.0000 2.752460 74.8982 343 0.0000 2.771563 75.4181 344 0.0000 2.775587 75.5276 345 0.0000 2.781375 75.6851 346 0.0000 2.786230 75.8172 347 0.0000 2.794273 76.0360 348 0.0000 2.798736 76.1575 349 0.0000 2.803668 76.2917 350 0.0000 2.815476 76.6130 351 0.0000 2.832615 77.0794 352 0.0000 2.835164 77.1487 353 0.0000 2.845279 77.4240 354 0.0000 2.871405 78.1349 355 0.0000 2.882550 78.4382 356 0.0000 2.885664 78.5229 357 0.0000 2.890761 78.6616 358 0.0000 2.905791 79.0706 359 0.0000 2.908159 79.1350 360 0.0000 2.913003 79.2668 361 0.0000 2.923238 79.5453 362 0.0000 2.940668 80.0196 363 0.0000 2.948196 80.2245 364 0.0000 2.961175 80.5777 365 0.0000 2.979661 81.0807 366 0.0000 2.986032 81.2541 367 0.0000 2.995115 81.5012 368 0.0000 3.008913 81.8767 369 0.0000 3.020693 82.1972 370 0.0000 3.030659 82.4684 371 0.0000 3.049100 82.9702 372 0.0000 3.052129 83.0526 373 0.0000 3.063475 83.3614 374 0.0000 3.074793 83.6694 375 0.0000 3.080479 83.8241 376 0.0000 3.083836 83.9154 377 0.0000 3.090630 84.1003 378 0.0000 3.103547 84.4518 379 0.0000 3.104502 84.4778 380 0.0000 3.126224 85.0689 381 0.0000 3.133850 85.2764 382 0.0000 3.143912 85.5502 383 0.0000 3.154793 85.8463 384 0.0000 3.158322 85.9423 385 0.0000 3.167333 86.1875 386 0.0000 3.178675 86.4961 387 0.0000 3.185432 86.6800 388 0.0000 3.188702 86.7690 389 0.0000 3.192893 86.8830 390 0.0000 3.209081 87.3235 391 0.0000 3.214647 87.4750 392 0.0000 3.219918 87.6184 393 0.0000 3.232092 87.9497 394 0.0000 3.243122 88.2498 395 0.0000 3.250599 88.4533 396 0.0000 3.257622 88.6444 397 0.0000 3.274497 89.1036 398 0.0000 3.276384 89.1549 399 0.0000 3.289080 89.5004 400 0.0000 3.293556 89.6222 401 0.0000 3.306148 89.9649 402 0.0000 3.312530 90.1385 403 0.0000 3.319046 90.3158 404 0.0000 3.325652 90.4956 405 0.0000 3.336378 90.7875 406 0.0000 3.348781 91.1250 407 0.0000 3.350237 91.1646 408 0.0000 3.360734 91.4502 409 0.0000 3.369650 91.6928 410 0.0000 3.376701 91.8847 411 0.0000 3.387219 92.1709 412 0.0000 3.389444 92.2315 413 0.0000 3.416738 92.9742 414 0.0000 3.425062 93.2007 415 0.0000 3.428529 93.2950 416 0.0000 3.439050 93.5813 417 0.0000 3.443932 93.7142 418 0.0000 3.461787 94.2000 419 0.0000 3.466356 94.3243 420 0.0000 3.480207 94.7012 421 0.0000 3.489160 94.9449 422 0.0000 3.491825 95.0174 423 0.0000 3.498985 95.2122 424 0.0000 3.506345 95.4125 425 0.0000 3.513036 95.5946 426 0.0000 3.541223 96.3616 427 0.0000 3.544209 96.4428 428 0.0000 3.553917 96.7070 429 0.0000 3.590151 97.6930 430 0.0000 3.597788 97.9008 431 0.0000 3.611769 98.2812 432 0.0000 3.620602 98.5216 433 0.0000 3.642721 99.1235 434 0.0000 3.647167 99.2445 435 0.0000 3.679370 100.1207 436 0.0000 3.697959 100.6266 437 0.0000 3.734549 101.6223 438 0.0000 3.747738 101.9811 439 0.0000 3.757565 102.2485 440 0.0000 3.767206 102.5109 441 0.0000 3.803127 103.4884 442 0.0000 3.821127 103.9782 443 0.0000 3.825852 104.1067 444 0.0000 3.836407 104.3939 445 0.0000 3.865873 105.1958 446 0.0000 3.871873 105.3590 447 0.0000 3.879062 105.5547 448 0.0000 3.883177 105.6666 449 0.0000 3.900413 106.1356 450 0.0000 3.911233 106.4301 451 0.0000 3.931819 106.9902 452 0.0000 3.962472 107.8243 453 0.0000 3.990536 108.5880 454 0.0000 4.004717 108.9739 455 0.0000 4.026722 109.5727 456 0.0000 4.034204 109.7763 457 0.0000 4.044644 110.0603 458 0.0000 4.057620 110.4134 459 0.0000 4.075987 110.9133 460 0.0000 4.091659 111.3397 461 0.0000 4.098817 111.5345 462 0.0000 4.123010 112.1928 463 0.0000 4.129677 112.3742 464 0.0000 4.136613 112.5630 465 0.0000 4.157220 113.1237 466 0.0000 4.166049 113.3640 467 0.0000 4.183077 113.8273 468 0.0000 4.191226 114.0491 469 0.0000 4.207517 114.4924 470 0.0000 4.219156 114.8091 471 0.0000 4.227991 115.0495 472 0.0000 4.234453 115.2253 473 0.0000 4.249485 115.6344 474 0.0000 4.260395 115.9312 475 0.0000 4.268803 116.1600 476 0.0000 4.269752 116.1859 477 0.0000 4.295959 116.8990 478 0.0000 4.299177 116.9866 479 0.0000 4.317305 117.4798 480 0.0000 4.327658 117.7616 481 0.0000 4.363695 118.7422 482 0.0000 4.391608 119.5017 483 0.0000 4.423261 120.3631 484 0.0000 4.458188 121.3135 485 0.0000 4.507563 122.6570 486 0.0000 4.516240 122.8931 487 0.0000 4.542615 123.6109 488 0.0000 4.563564 124.1809 489 0.0000 4.584049 124.7383 490 0.0000 4.628353 125.9439 491 0.0000 4.633471 126.0831 492 0.0000 4.669363 127.0598 493 0.0000 4.684773 127.4792 494 0.0000 4.700626 127.9105 495 0.0000 4.726946 128.6267 496 0.0000 4.747539 129.1871 497 0.0000 4.748863 129.2231 498 0.0000 4.815549 131.0377 499 0.0000 4.854985 132.1108 500 0.0000 4.870497 132.5330 501 0.0000 4.891383 133.1013 502 0.0000 4.916042 133.7723 503 0.0000 4.929733 134.1449 504 0.0000 4.947957 134.6408 505 0.0000 5.033834 136.9776 506 0.0000 5.041251 137.1794 507 0.0000 5.077017 138.1527 508 0.0000 5.107101 138.9713 509 0.0000 5.120183 139.3273 510 0.0000 5.177741 140.8935 511 0.0000 5.191010 141.2546 512 0.0000 5.218144 141.9929 513 0.0000 5.227223 142.2400 514 0.0000 5.245749 142.7441 515 0.0000 5.283376 143.7680 516 0.0000 5.322669 144.8372 517 0.0000 5.416614 147.3936 518 0.0000 5.419946 147.4842 519 0.0000 5.455637 148.4554 520 0.0000 5.478736 149.0840 521 0.0000 5.506179 149.8308 522 0.0000 5.584617 151.9651 523 0.0000 5.681757 154.6085 524 0.0000 5.770293 157.0176 525 0.0000 5.854560 159.3107 526 0.0000 5.894702 160.4030 527 0.0000 6.087751 165.6561 528 0.0000 21.984945 598.2408 529 0.0000 22.154074 602.8430 530 0.0000 22.315306 607.2304 531 0.0000 22.511670 612.5737 532 0.0000 22.570121 614.1642 533 0.0000 22.617172 615.4446 534 0.0000 22.637215 615.9899 535 0.0000 22.693105 617.5108 536 0.0000 22.787280 620.0734 537 0.0000 22.826640 621.1444 538 0.0000 22.860164 622.0567 539 0.0000 22.878410 622.5532 540 0.0000 23.332614 634.9127 541 0.0000 23.337390 635.0427 542 0.0000 32.855038 894.0310 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.165052 0.006073 1 C : -0.236463 -0.013293 2 H : 0.162683 0.028258 3 C : 0.093935 0.111642 4 C : 0.093003 0.110124 5 C : 0.172095 0.000105 6 C : -0.276883 0.071983 7 C : -0.099298 -0.021710 8 C : -0.081653 0.129501 9 C : -0.231321 -0.043652 10 C : -0.232678 -0.043930 11 C : -0.073427 0.136286 12 C : -0.108317 -0.026047 13 C : -0.263507 0.078211 14 C : 0.145127 0.004131 15 H : 0.167803 -0.004173 16 H : 0.154814 0.001047 17 H : 0.152484 -0.006588 18 H : 0.165566 0.001618 19 H : 0.154184 0.001144 20 H : 0.161947 -0.004513 21 H : 0.164187 0.001615 22 H : 0.154325 -0.006961 23 N : 0.269983 0.455290 24 C : -0.369178 -0.021866 25 H : 0.196698 0.001412 26 H : 0.203415 0.023563 27 H : 0.195424 0.030730 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.813064 s : 0.813064 pz : 0.005498 p : 0.021884 px : 0.004183 py : 0.012203 1 C s : 3.168160 s : 3.168160 pz : 1.034923 p : 2.973427 px : 0.902720 py : 1.035785 dz2 : 0.016769 d : 0.089440 dxz : 0.020241 dyz : 0.008706 dx2y2 : 0.027256 dxy : 0.016468 f0 : 0.001057 f : 0.005435 f+1 : 0.000551 f-1 : 0.000237 f+2 : 0.000527 f-2 : 0.000629 f+3 : 0.001416 f-3 : 0.001018 2 H s : 0.815240 s : 0.815240 pz : 0.012983 p : 0.022077 px : 0.004324 py : 0.004770 3 C s : 3.298274 s : 3.298274 pz : 0.868613 p : 2.452675 px : 0.806582 py : 0.777480 dz2 : 0.012903 d : 0.145147 dxz : 0.021885 dyz : 0.025111 dx2y2 : 0.044386 dxy : 0.040862 f0 : 0.001300 f : 0.009969 f+1 : 0.001185 f-1 : 0.000707 f+2 : 0.001327 f-2 : 0.000931 f+3 : 0.003189 f-3 : 0.001328 4 C s : 3.306640 s : 3.306640 pz : 0.864265 p : 2.442795 px : 0.784871 py : 0.793660 dz2 : 0.013528 d : 0.147547 dxz : 0.021862 dyz : 0.025612 dx2y2 : 0.044583 dxy : 0.041963 f0 : 0.001277 f : 0.010016 f+1 : 0.001196 f-1 : 0.000723 f+2 : 0.001289 f-2 : 0.000985 f+3 : 0.003197 f-3 : 0.001349 5 C s : 3.015251 s : 3.015251 pz : 0.954801 p : 2.644360 px : 0.814897 py : 0.874661 dz2 : 0.008625 d : 0.156084 dxz : 0.030115 dyz : 0.027225 dx2y2 : 0.039861 dxy : 0.050257 f0 : 0.001720 f : 0.012210 f+1 : 0.001438 f-1 : 0.000827 f+2 : 0.001378 f-2 : 0.001273 f+3 : 0.003724 f-3 : 0.001850 6 C s : 3.338766 s : 3.338766 pz : 0.946907 p : 2.838346 px : 0.918582 py : 0.972857 dz2 : 0.010260 d : 0.092349 dxz : 0.020494 dyz : 0.007116 dx2y2 : 0.034630 dxy : 0.019849 f0 : 0.001026 f : 0.007422 f+1 : 0.001198 f-1 : 0.000771 f+2 : 0.000490 f-2 : 0.000992 f+3 : 0.001855 f-3 : 0.001088 7 C s : 3.121478 s : 3.121478 pz : 0.941179 p : 2.877710 px : 0.978433 py : 0.958098 dz2 : 0.005217 d : 0.092818 dxz : 0.008950 dyz : 0.019030 dx2y2 : 0.029994 dxy : 0.029627 f0 : 0.001279 f : 0.007292 f+1 : 0.000906 f-1 : 0.000601 f+2 : 0.000914 f-2 : 0.000624 f+3 : 0.002046 f-3 : 0.000922 8 C s : 3.169619 s : 3.169619 pz : 0.898369 p : 2.807228 px : 0.951417 py : 0.957442 dz2 : 0.006177 d : 0.097576 dxz : 0.011018 dyz : 0.018283 dx2y2 : 0.024489 dxy : 0.037609 f0 : 0.001216 f : 0.007232 f+1 : 0.000943 f-1 : 0.000493 f+2 : 0.001107 f-2 : 0.000443 f+3 : 0.002135 f-3 : 0.000895 9 C s : 3.279547 s : 3.279547 pz : 0.969967 p : 2.848733 px : 0.926548 py : 0.952217 dz2 : 0.008510 d : 0.095661 dxz : 0.018633 dyz : 0.006844 dx2y2 : 0.041306 dxy : 0.020369 f0 : 0.001008 f : 0.007380 f+1 : 0.001136 f-1 : 0.000778 f+2 : 0.000480 f-2 : 0.000928 f+3 : 0.002037 f-3 : 0.001014 10 C s : 3.275038 s : 3.275038 pz : 0.968151 p : 2.855080 px : 0.930201 py : 0.956728 dz2 : 0.008479 d : 0.095208 dxz : 0.018585 dyz : 0.006859 dx2y2 : 0.041669 dxy : 0.019616 f0 : 0.001017 f : 0.007352 f+1 : 0.001154 f-1 : 0.000754 f+2 : 0.000488 f-2 : 0.000925 f+3 : 0.001952 f-3 : 0.001061 11 C s : 3.130230 s : 3.130230 pz : 0.896746 p : 2.839092 px : 0.975964 py : 0.966382 dz2 : 0.005428 d : 0.096858 dxz : 0.009287 dyz : 0.020228 dx2y2 : 0.031228 dxy : 0.030687 f0 : 0.001229 f : 0.007247 f+1 : 0.000865 f-1 : 0.000585 f+2 : 0.000951 f-2 : 0.000617 f+3 : 0.002085 f-3 : 0.000915 12 C s : 3.161619 s : 3.161619 pz : 0.944106 p : 2.845238 px : 0.947438 py : 0.953695 dz2 : 0.005737 d : 0.094146 dxz : 0.010659 dyz : 0.017195 dx2y2 : 0.023851 dxy : 0.036704 f0 : 0.001277 f : 0.007313 f+1 : 0.000984 f-1 : 0.000515 f+2 : 0.001044 f-2 : 0.000466 f+3 : 0.002125 f-3 : 0.000902 13 C s : 3.352923 s : 3.352923 pz : 0.950589 p : 2.809262 px : 0.895945 py : 0.962729 dz2 : 0.010162 d : 0.093909 dxz : 0.020456 dyz : 0.007394 dx2y2 : 0.033604 dxy : 0.022293 f0 : 0.001036 f : 0.007412 f+1 : 0.001147 f-1 : 0.000790 f+2 : 0.000443 f-2 : 0.001006 f+3 : 0.001947 f-3 : 0.001044 14 C s : 3.011664 s : 3.011664 pz : 0.960010 p : 2.673236 px : 0.805752 py : 0.907475 dz2 : 0.008060 d : 0.157776 dxz : 0.029724 dyz : 0.027202 dx2y2 : 0.045426 dxy : 0.047365 f0 : 0.001743 f : 0.012196 f+1 : 0.001447 f-1 : 0.000760 f+2 : 0.001529 f-2 : 0.001107 f+3 : 0.003756 f-3 : 0.001852 15 H s : 0.809482 s : 0.809482 pz : 0.004643 p : 0.022714 px : 0.003967 py : 0.014104 16 H s : 0.822863 s : 0.822863 pz : 0.005145 p : 0.022322 px : 0.011596 py : 0.005582 17 H s : 0.825527 s : 0.825527 pz : 0.004844 p : 0.021989 px : 0.009975 py : 0.007170 18 H s : 0.812741 s : 0.812741 pz : 0.004620 p : 0.021693 px : 0.003693 py : 0.013379 19 H s : 0.823704 s : 0.823704 pz : 0.005063 p : 0.022112 px : 0.009914 py : 0.007135 20 H s : 0.815509 s : 0.815509 pz : 0.004695 p : 0.022543 px : 0.003935 py : 0.013914 21 H s : 0.814001 s : 0.814001 pz : 0.004614 p : 0.021812 px : 0.003729 py : 0.013469 22 H s : 0.823464 s : 0.823464 pz : 0.004896 p : 0.022211 px : 0.011684 py : 0.005631 23 N s : 3.358198 s : 3.358198 pz : 1.279217 p : 3.275642 px : 0.956085 py : 1.040340 dz2 : 0.006942 d : 0.091837 dxz : 0.016427 dyz : 0.013975 dx2y2 : 0.026256 dxy : 0.028237 f0 : 0.000651 f : 0.004340 f+1 : 0.000529 f-1 : 0.000541 f+2 : 0.000454 f-2 : 0.000499 f+3 : 0.001027 f-3 : 0.000640 24 C s : 3.262564 s : 3.262564 pz : 1.090258 p : 3.024789 px : 1.150758 py : 0.783773 dz2 : 0.009811 d : 0.076124 dxz : 0.010735 dyz : 0.022496 dx2y2 : 0.015012 dxy : 0.018069 f0 : 0.000425 f : 0.005702 f+1 : 0.000581 f-1 : 0.000987 f+2 : 0.001205 f-2 : 0.000332 f+3 : 0.000985 f-3 : 0.001186 25 H s : 0.781419 s : 0.781419 pz : 0.005570 p : 0.021883 px : 0.010538 py : 0.005775 26 H s : 0.775880 s : 0.775880 pz : 0.009788 p : 0.020705 px : 0.007689 py : 0.003227 27 H s : 0.783809 s : 0.783809 pz : 0.008944 p : 0.020766 px : 0.005732 py : 0.006090 SPIN 0 H s : 0.006107 s : 0.006107 pz : -0.000033 p : -0.000034 px : -0.000014 py : 0.000013 1 C s : -0.008672 s : -0.008672 pz : -0.002502 p : -0.010487 px : -0.004141 py : -0.003844 dz2 : 0.003745 d : 0.005582 dxz : 0.000271 dyz : 0.001572 dx2y2 : 0.000067 dxy : -0.000074 f0 : 0.000113 f : 0.000284 f+1 : 0.000020 f-1 : 0.000022 f+2 : 0.000035 f-2 : 0.000021 f+3 : 0.000010 f-3 : 0.000063 2 H s : 0.028230 s : 0.028230 pz : -0.000056 p : 0.000028 px : 0.000044 py : 0.000040 3 C s : 0.002812 s : 0.002812 pz : 0.095063 p : 0.108724 px : 0.009890 py : 0.003770 dz2 : -0.000337 d : 0.000320 dxz : 0.000041 dyz : 0.000491 dx2y2 : 0.000077 dxy : 0.000049 f0 : -0.000065 f : -0.000214 f+1 : -0.000070 f-1 : -0.000059 f+2 : 0.000018 f-2 : -0.000010 f+3 : -0.000021 f-3 : -0.000008 4 C s : 0.000953 s : 0.000953 pz : 0.095998 p : 0.109068 px : 0.009558 py : 0.003512 dz2 : -0.000372 d : 0.000319 dxz : -0.000145 dyz : 0.000730 dx2y2 : 0.000193 dxy : -0.000087 f0 : -0.000064 f : -0.000215 f+1 : -0.000075 f-1 : -0.000058 f+2 : 0.000025 f-2 : -0.000013 f+3 : -0.000019 f-3 : -0.000011 5 C s : -0.004554 s : -0.004554 pz : 0.001582 p : -0.004439 px : -0.000695 py : -0.005326 dz2 : 0.001187 d : 0.008367 dxz : 0.004986 dyz : 0.003471 dx2y2 : -0.000272 dxy : -0.001005 f0 : -0.000016 f : 0.000731 f+1 : 0.000001 f-1 : 0.000044 f+2 : 0.000171 f-2 : 0.000424 f+3 : 0.000071 f-3 : 0.000036 6 C s : -0.001562 s : -0.001562 pz : 0.055551 p : 0.073793 px : 0.014126 py : 0.004115 dz2 : -0.000118 d : -0.000147 dxz : 0.000173 dyz : -0.000058 dx2y2 : -0.000081 dxy : -0.000063 f0 : -0.000042 f : -0.000101 f+1 : -0.000057 f-1 : -0.000017 f+2 : -0.000009 f-2 : 0.000012 f+3 : -0.000010 f-3 : 0.000022 7 C s : -0.001484 s : -0.001484 pz : -0.018183 p : -0.024505 px : -0.001170 py : -0.005152 dz2 : 0.000268 d : 0.004007 dxz : 0.000553 dyz : 0.003081 dx2y2 : 0.000131 dxy : -0.000027 f0 : 0.000030 f : 0.000272 f+1 : 0.000011 f-1 : 0.000009 f+2 : 0.000112 f-2 : 0.000051 f+3 : 0.000050 f-3 : 0.000009 8 C s : 0.004262 s : 0.004262 pz : 0.102864 p : 0.125642 px : 0.015639 py : 0.007139 dz2 : -0.000399 d : -0.000142 dxz : -0.000232 dyz : -0.000170 dx2y2 : 0.000285 dxy : 0.000374 f0 : -0.000087 f : -0.000261 f+1 : -0.000080 f-1 : -0.000059 f+2 : -0.000015 f-2 : -0.000015 f+3 : -0.000003 f-3 : -0.000001 9 C s : -0.002313 s : -0.002313 pz : -0.032883 p : -0.046014 px : -0.008073 py : -0.005058 dz2 : 0.001034 d : 0.004327 dxz : 0.003133 dyz : 0.000026 dx2y2 : 0.000118 dxy : 0.000015 f0 : 0.000027 f : 0.000349 f+1 : 0.000038 f-1 : 0.000060 f+2 : 0.000017 f-2 : 0.000159 f+3 : 0.000015 f-3 : 0.000032 10 C s : -0.001892 s : -0.001892 pz : -0.033543 p : -0.046947 px : -0.008442 py : -0.004962 dz2 : 0.001036 d : 0.004548 dxz : 0.003425 dyz : -0.000055 dx2y2 : 0.000161 dxy : -0.000019 f0 : 0.000028 f : 0.000361 f+1 : 0.000037 f-1 : 0.000063 f+2 : 0.000009 f-2 : 0.000177 f+3 : 0.000012 f-3 : 0.000035 11 C s : 0.004340 s : 0.004340 pz : 0.108163 p : 0.132412 px : 0.016835 py : 0.007414 dz2 : -0.000410 d : -0.000188 dxz : -0.000207 dyz : -0.000247 dx2y2 : 0.000352 dxy : 0.000323 f0 : -0.000094 f : -0.000278 f+1 : -0.000080 f-1 : -0.000065 f+2 : -0.000012 f-2 : -0.000022 f+3 : 0.000004 f-3 : -0.000009 12 C s : -0.001894 s : -0.001894 pz : -0.021237 p : -0.028564 px : -0.002135 py : -0.005192 dz2 : 0.000352 d : 0.004122 dxz : 0.001108 dyz : 0.002523 dx2y2 : 0.000106 dxy : 0.000033 f0 : 0.000033 f : 0.000289 f+1 : 0.000016 f-1 : 0.000008 f+2 : 0.000159 f-2 : 0.000016 f+3 : 0.000052 f-3 : 0.000005 13 C s : -0.000344 s : -0.000344 pz : 0.059210 p : 0.078909 px : 0.015273 py : 0.004427 dz2 : -0.000210 d : -0.000252 dxz : 0.000058 dyz : 0.000038 dx2y2 : -0.000250 dxy : 0.000113 f0 : -0.000045 f : -0.000103 f+1 : -0.000065 f-1 : -0.000021 f+2 : -0.000005 f-2 : 0.000019 f+3 : 0.000001 f-3 : 0.000014 14 C s : -0.002661 s : -0.002661 pz : 0.004814 p : -0.002416 px : -0.003605 py : -0.003624 dz2 : 0.001227 d : 0.008481 dxz : 0.006389 dyz : 0.002306 dx2y2 : -0.000898 dxy : -0.000542 f0 : -0.000022 f : 0.000727 f+1 : -0.000001 f-1 : 0.000030 f+2 : 0.000356 f-2 : 0.000249 f+3 : 0.000041 f-3 : 0.000075 15 H s : -0.004554 s : -0.004554 pz : 0.000302 p : 0.000382 px : 0.000053 py : 0.000027 16 H s : 0.001164 s : 0.001164 pz : -0.000092 p : -0.000116 px : -0.000011 py : -0.000013 17 H s : -0.007269 s : -0.007269 pz : 0.000595 p : 0.000681 px : 0.000072 py : 0.000014 18 H s : 0.001838 s : 0.001838 pz : -0.000179 p : -0.000220 px : -0.000037 py : -0.000004 19 H s : 0.001279 s : 0.001279 pz : -0.000111 p : -0.000135 px : -0.000012 py : -0.000012 20 H s : -0.004904 s : -0.004904 pz : 0.000319 p : 0.000391 px : 0.000032 py : 0.000040 21 H s : 0.001839 s : 0.001839 pz : -0.000182 p : -0.000224 px : -0.000038 py : -0.000003 22 H s : -0.007679 s : -0.007679 pz : 0.000623 p : 0.000718 px : 0.000085 py : 0.000010 23 N s : 0.019549 s : 0.019549 pz : 0.362919 p : 0.435978 px : 0.025042 py : 0.048017 dz2 : -0.000607 d : 0.000294 dxz : 0.000038 dyz : 0.000030 dx2y2 : 0.000407 dxy : 0.000426 f0 : -0.000195 f : -0.000531 f+1 : -0.000128 f-1 : -0.000149 f+2 : -0.000019 f-2 : -0.000030 f+3 : 0.000005 f-3 : -0.000015 24 C s : -0.008066 s : -0.008066 pz : -0.003147 p : -0.023961 px : -0.004853 py : -0.015961 dz2 : 0.000633 d : 0.009494 dxz : 0.000960 dyz : 0.007129 dx2y2 : 0.000783 dxy : -0.000011 f0 : 0.000085 f : 0.000668 f+1 : 0.000019 f-1 : 0.000246 f+2 : 0.000275 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000037 25 H s : 0.001464 s : 0.001464 pz : 0.000016 p : -0.000052 px : -0.000050 py : -0.000018 26 H s : 0.023653 s : 0.023653 pz : -0.000064 p : -0.000090 px : 0.000006 py : -0.000032 27 H s : 0.030794 s : 0.030794 pz : -0.000029 p : -0.000064 px : 0.000061 py : -0.000096 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.175911 0.004796 1 C : -0.135485 0.019932 2 H : 0.191850 0.018711 3 C : -0.081024 0.074956 4 C : -0.081076 0.076269 5 C : -0.100367 0.042286 6 C : -0.086400 0.055241 7 C : -0.114187 0.003351 8 C : -0.096560 0.091518 9 C : -0.087769 -0.009607 10 C : -0.086688 -0.009465 11 C : -0.095307 0.096209 12 C : -0.113655 0.001624 13 C : -0.085985 0.059301 14 C : -0.097260 0.045890 15 H : 0.171370 -0.000400 16 H : 0.163901 0.000139 17 H : 0.163792 -0.000308 18 H : 0.168593 -0.000083 19 H : 0.164359 0.000108 20 H : 0.170309 -0.000477 21 H : 0.168979 -0.000092 22 H : 0.163874 -0.000336 23 N : 0.352142 0.367234 24 C : -0.252715 0.028571 25 H : 0.148883 0.000698 26 H : 0.156507 0.014136 27 H : 0.154009 0.019797 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.763494 s : 0.763494 pz : 0.016980 p : 0.060595 px : 0.011165 py : 0.032450 1 C s : 2.745492 s : 2.745492 pz : 1.016517 p : 2.985010 px : 0.969197 py : 0.999296 dz2 : 0.078264 d : 0.366353 dxz : 0.063534 dyz : 0.035451 dx2y2 : 0.108481 dxy : 0.080624 f0 : 0.005451 f : 0.038631 f+1 : 0.004181 f-1 : 0.001518 f+2 : 0.005879 f-2 : 0.006411 f+3 : 0.008542 f-3 : 0.006648 2 H s : 0.747060 s : 0.747060 pz : 0.035931 p : 0.061090 px : 0.012075 py : 0.013084 3 C s : 2.699179 s : 2.699179 pz : 0.821046 p : 2.801989 px : 0.971654 py : 1.009288 dz2 : 0.047580 d : 0.521210 dxz : 0.072263 dyz : 0.083361 dx2y2 : 0.163332 dxy : 0.154675 f0 : 0.004284 f : 0.058646 f+1 : 0.004908 f-1 : 0.005047 f+2 : 0.008366 f-2 : 0.006525 f+3 : 0.019712 f-3 : 0.009804 4 C s : 2.699245 s : 2.699245 pz : 0.822073 p : 2.802381 px : 0.980264 py : 1.000045 dz2 : 0.048157 d : 0.520834 dxz : 0.072748 dyz : 0.082522 dx2y2 : 0.159562 dxy : 0.157844 f0 : 0.004299 f : 0.058617 f+1 : 0.004896 f-1 : 0.005083 f+2 : 0.008588 f-2 : 0.006322 f+3 : 0.019784 f-3 : 0.009646 5 C s : 2.696517 s : 2.696517 pz : 0.873014 p : 2.766188 px : 0.911297 py : 0.981878 dz2 : 0.047191 d : 0.567823 dxz : 0.086763 dyz : 0.083716 dx2y2 : 0.157342 dxy : 0.192811 f0 : 0.005119 f : 0.069838 f+1 : 0.006205 f-1 : 0.005355 f+2 : 0.009240 f-2 : 0.008296 f+3 : 0.023035 f-3 : 0.012589 6 C s : 2.756826 s : 2.756826 pz : 0.882298 p : 2.906968 px : 1.024708 py : 0.999962 dz2 : 0.037276 d : 0.378994 dxz : 0.075356 dyz : 0.020268 dx2y2 : 0.150708 dxy : 0.095386 f0 : 0.003320 f : 0.043612 f+1 : 0.004643 f-1 : 0.003707 f+2 : 0.003471 f-2 : 0.007362 f+3 : 0.012858 f-3 : 0.008251 7 C s : 2.763270 s : 2.763270 pz : 0.875379 p : 2.923466 px : 0.993933 py : 1.054153 dz2 : 0.027238 d : 0.383567 dxz : 0.028792 dyz : 0.067848 dx2y2 : 0.121731 dxy : 0.137958 f0 : 0.003618 f : 0.043884 f+1 : 0.003161 f-1 : 0.004264 f+2 : 0.005761 f-2 : 0.004191 f+3 : 0.014672 f-3 : 0.008218 8 C s : 2.766145 s : 2.766145 pz : 0.839555 p : 2.894987 px : 1.008147 py : 1.047285 dz2 : 0.028023 d : 0.391200 dxz : 0.038107 dyz : 0.064033 dx2y2 : 0.106283 dxy : 0.154753 f0 : 0.003552 f : 0.044229 f+1 : 0.003649 f-1 : 0.003772 f+2 : 0.007590 f-2 : 0.002754 f+3 : 0.014954 f-3 : 0.007959 9 C s : 2.756342 s : 2.756342 pz : 0.886804 p : 2.911137 px : 1.033076 py : 0.991257 dz2 : 0.034604 d : 0.377191 dxz : 0.068729 dyz : 0.019816 dx2y2 : 0.153826 dxy : 0.100216 f0 : 0.003180 f : 0.043099 f+1 : 0.004434 f-1 : 0.003582 f+2 : 0.003311 f-2 : 0.006829 f+3 : 0.013717 f-3 : 0.008046 10 C s : 2.756313 s : 2.756313 pz : 0.885458 p : 2.910100 px : 1.029007 py : 0.995636 dz2 : 0.034601 d : 0.377165 dxz : 0.068399 dyz : 0.020098 dx2y2 : 0.156185 dxy : 0.097883 f0 : 0.003191 f : 0.043109 f+1 : 0.004450 f-1 : 0.003557 f+2 : 0.003314 f-2 : 0.006818 f+3 : 0.013584 f-3 : 0.008196 11 C s : 2.765843 s : 2.765843 pz : 0.837388 p : 2.893660 px : 0.997402 py : 1.058869 dz2 : 0.027378 d : 0.391559 dxz : 0.030569 dyz : 0.072211 dx2y2 : 0.123890 dxy : 0.137512 f0 : 0.003567 f : 0.044245 f+1 : 0.003130 f-1 : 0.004264 f+2 : 0.006025 f-2 : 0.004285 f+3 : 0.014785 f-3 : 0.008190 12 C s : 2.763694 s : 2.763694 pz : 0.875432 p : 2.923112 px : 1.003695 py : 1.043986 dz2 : 0.027701 d : 0.382978 dxz : 0.035333 dyz : 0.060058 dx2y2 : 0.105107 dxy : 0.154779 f0 : 0.003594 f : 0.043871 f+1 : 0.003657 f-1 : 0.003800 f+2 : 0.007107 f-2 : 0.002800 f+3 : 0.014850 f-3 : 0.008062 13 C s : 2.757672 s : 2.757672 pz : 0.880513 p : 2.905614 px : 1.030225 py : 0.994875 dz2 : 0.036781 d : 0.379136 dxz : 0.074480 dyz : 0.021024 dx2y2 : 0.144385 dxy : 0.102465 f0 : 0.003320 f : 0.043563 f+1 : 0.004584 f-1 : 0.003720 f+2 : 0.003234 f-2 : 0.007518 f+3 : 0.013067 f-3 : 0.008121 14 C s : 2.698172 s : 2.698172 pz : 0.869601 p : 2.762699 px : 0.876762 py : 1.016336 dz2 : 0.046144 d : 0.567007 dxz : 0.086519 dyz : 0.083611 dx2y2 : 0.172413 dxy : 0.178320 f0 : 0.005046 f : 0.069382 f+1 : 0.006350 f-1 : 0.005118 f+2 : 0.009610 f-2 : 0.007684 f+3 : 0.022742 f-3 : 0.012833 15 H s : 0.766225 s : 0.766225 pz : 0.013021 p : 0.062406 px : 0.011186 py : 0.038198 16 H s : 0.775264 s : 0.775264 pz : 0.014189 p : 0.060834 px : 0.031112 py : 0.015533 17 H s : 0.775555 s : 0.775555 pz : 0.013449 p : 0.060653 px : 0.027302 py : 0.019901 18 H s : 0.770537 s : 0.770537 pz : 0.012926 p : 0.060870 px : 0.010697 py : 0.037247 19 H s : 0.774735 s : 0.774735 pz : 0.014016 p : 0.060906 px : 0.027094 py : 0.019796 20 H s : 0.767241 s : 0.767241 pz : 0.013093 p : 0.062450 px : 0.011194 py : 0.038163 21 H s : 0.770166 s : 0.770166 pz : 0.012886 p : 0.060855 px : 0.010663 py : 0.037306 22 H s : 0.775515 s : 0.775515 pz : 0.013541 p : 0.060611 px : 0.031410 py : 0.015660 23 N s : 2.912632 s : 2.912632 pz : 1.173045 p : 3.442175 px : 1.118472 py : 1.150658 dz2 : 0.020040 d : 0.276201 dxz : 0.043738 dyz : 0.039579 dx2y2 : 0.083222 dxy : 0.089621 f0 : 0.001655 f : 0.016850 f+1 : 0.001725 f-1 : 0.001692 f+2 : 0.001921 f-2 : 0.002444 f+3 : 0.005252 f-3 : 0.002162 24 C s : 2.848167 s : 2.848167 pz : 1.087461 p : 3.082190 px : 1.114861 py : 0.879869 dz2 : 0.036500 d : 0.285969 dxz : 0.040316 dyz : 0.078730 dx2y2 : 0.067435 dxy : 0.062988 f0 : 0.003597 f : 0.036389 f+1 : 0.002409 f-1 : 0.007138 f+2 : 0.006276 f-2 : 0.002247 f+3 : 0.006713 f-3 : 0.008010 25 H s : 0.787010 s : 0.787010 pz : 0.015607 p : 0.064107 px : 0.033257 py : 0.015243 26 H s : 0.781264 s : 0.781264 pz : 0.030124 p : 0.062229 px : 0.023167 py : 0.008938 27 H s : 0.782988 s : 0.782988 pz : 0.028742 p : 0.063003 px : 0.017407 py : 0.016854 SPIN 0 H s : 0.004957 s : 0.004957 pz : -0.000044 p : -0.000161 px : -0.000048 py : -0.000068 1 C s : -0.000797 s : -0.000797 pz : 0.004035 p : 0.000047 px : -0.002568 py : -0.001420 dz2 : 0.011409 d : 0.018730 dxz : 0.001202 dyz : 0.005087 dx2y2 : 0.000584 dxy : 0.000448 f0 : 0.000689 f : 0.001953 f+1 : 0.000121 f-1 : 0.000163 f+2 : 0.000257 f-2 : 0.000141 f+3 : 0.000064 f-3 : 0.000518 2 H s : 0.019143 s : 0.019143 pz : -0.000357 p : -0.000431 px : -0.000044 py : -0.000030 3 C s : 0.002566 s : 0.002566 pz : 0.068317 p : 0.074919 px : 0.004967 py : 0.001634 dz2 : -0.000665 d : -0.001979 dxz : -0.000928 dyz : 0.000459 dx2y2 : -0.000414 dxy : -0.000432 f0 : -0.000179 f : -0.000550 f+1 : 0.000033 f-1 : -0.000109 f+2 : 0.000070 f-2 : -0.000132 f+3 : -0.000141 f-3 : -0.000091 4 C s : 0.002491 s : 0.002491 pz : 0.069272 p : 0.075954 px : 0.005122 py : 0.001560 dz2 : -0.000723 d : -0.001674 dxz : -0.001717 dyz : 0.001649 dx2y2 : -0.000134 dxy : -0.000748 f0 : -0.000173 f : -0.000503 f+1 : 0.000021 f-1 : -0.000092 f+2 : 0.000100 f-2 : -0.000124 f+3 : -0.000161 f-3 : -0.000073 5 C s : -0.001682 s : -0.001682 pz : 0.007956 p : -0.000775 px : -0.004941 py : -0.003791 dz2 : 0.003539 d : 0.039007 dxz : 0.018503 dyz : 0.011952 dx2y2 : 0.001826 dxy : 0.003188 f0 : 0.000289 f : 0.005735 f+1 : 0.000345 f-1 : 0.000387 f+2 : 0.001049 f-2 : 0.002856 f+3 : 0.000432 f-3 : 0.000377 6 C s : 0.001470 s : 0.001470 pz : 0.044362 p : 0.055635 px : 0.009885 py : 0.001388 dz2 : -0.000487 d : -0.001616 dxz : 0.000532 dyz : -0.000199 dx2y2 : -0.001097 dxy : -0.000365 f0 : -0.000085 f : -0.000248 f+1 : -0.000159 f-1 : -0.000003 f+2 : -0.000052 f-2 : 0.000144 f+3 : -0.000114 f-3 : 0.000021 7 C s : -0.000721 s : -0.000721 pz : -0.010713 p : -0.012878 px : -0.000368 py : -0.001798 dz2 : 0.001019 d : 0.015199 dxz : 0.001755 dyz : 0.010107 dx2y2 : 0.001228 dxy : 0.001090 f0 : 0.000157 f : 0.001750 f+1 : 0.000151 f-1 : 0.000074 f+2 : 0.000668 f-2 : 0.000341 f+3 : 0.000231 f-3 : 0.000128 8 C s : 0.002350 s : 0.002350 pz : 0.082539 p : 0.094082 px : 0.009606 py : 0.001937 dz2 : -0.000495 d : -0.004073 dxz : -0.001036 dyz : -0.001786 dx2y2 : -0.000301 dxy : -0.000455 f0 : -0.000207 f : -0.000841 f+1 : -0.000158 f-1 : -0.000087 f+2 : -0.000189 f-2 : -0.000094 f+3 : -0.000043 f-3 : -0.000063 9 C s : -0.001108 s : -0.001108 pz : -0.022473 p : -0.027661 px : -0.004007 py : -0.001182 dz2 : 0.002734 d : 0.017041 dxz : 0.011712 dyz : 0.000848 dx2y2 : 0.001141 dxy : 0.000607 f0 : 0.000118 f : 0.002121 f+1 : 0.000179 f-1 : 0.000302 f+2 : 0.000110 f-2 : 0.001144 f+3 : 0.000080 f-3 : 0.000188 10 C s : -0.001152 s : -0.001152 pz : -0.022767 p : -0.028216 px : -0.004254 py : -0.001194 dz2 : 0.002872 d : 0.017707 dxz : 0.012358 dyz : 0.000656 dx2y2 : 0.001279 dxy : 0.000541 f0 : 0.000123 f : 0.002196 f+1 : 0.000181 f-1 : 0.000312 f+2 : 0.000072 f-2 : 0.001225 f+3 : 0.000058 f-3 : 0.000224 11 C s : 0.002474 s : 0.002474 pz : 0.087024 p : 0.099050 px : 0.010007 py : 0.002019 dz2 : -0.000518 d : -0.004417 dxz : -0.000857 dyz : -0.002220 dx2y2 : -0.000339 dxy : -0.000482 f0 : -0.000224 f : -0.000899 f+1 : -0.000140 f-1 : -0.000111 f+2 : -0.000158 f-2 : -0.000152 f+3 : -0.000028 f-3 : -0.000088 12 C s : -0.000796 s : -0.000796 pz : -0.013222 p : -0.015657 px : -0.000613 py : -0.001821 dz2 : 0.001307 d : 0.016195 dxz : 0.003663 dyz : 0.008915 dx2y2 : 0.001512 dxy : 0.000798 f0 : 0.000169 f : 0.001882 f+1 : 0.000202 f-1 : 0.000038 f+2 : 0.000991 f-2 : 0.000124 f+3 : 0.000294 f-3 : 0.000063 13 C s : 0.001672 s : 0.001672 pz : 0.048207 p : 0.059688 px : 0.009895 py : 0.001586 dz2 : -0.000650 d : -0.001822 dxz : 0.000468 dyz : -0.000165 dx2y2 : -0.001385 dxy : -0.000091 f0 : -0.000094 f : -0.000236 f+1 : -0.000166 f-1 : 0.000003 f+2 : -0.000039 f-2 : 0.000162 f+3 : -0.000063 f-3 : -0.000041 14 C s : -0.001567 s : -0.001567 pz : 0.010663 p : 0.001749 px : -0.006136 py : -0.002777 dz2 : 0.003441 d : 0.039977 dxz : 0.023236 dyz : 0.007968 dx2y2 : 0.001352 dxy : 0.003980 f0 : 0.000286 f : 0.005731 f+1 : 0.000410 f-1 : 0.000250 f+2 : 0.002220 f-2 : 0.001733 f+3 : 0.000270 f-3 : 0.000562 15 H s : -0.001787 s : -0.001787 pz : 0.000936 p : 0.001387 px : 0.000216 py : 0.000235 16 H s : 0.000477 s : 0.000477 pz : -0.000233 p : -0.000338 px : -0.000060 py : -0.000045 17 H s : -0.002645 s : -0.002645 pz : 0.001782 p : 0.002337 px : 0.000409 py : 0.000146 18 H s : 0.000620 s : 0.000620 pz : -0.000493 p : -0.000704 px : -0.000099 py : -0.000111 19 H s : 0.000514 s : 0.000514 pz : -0.000289 p : -0.000406 px : -0.000063 py : -0.000054 20 H s : -0.001894 s : -0.001894 pz : 0.001000 p : 0.001418 px : 0.000156 py : 0.000262 21 H s : 0.000623 s : 0.000623 pz : -0.000499 p : -0.000715 px : -0.000104 py : -0.000111 22 H s : -0.002800 s : -0.002800 pz : 0.001876 p : 0.002463 px : 0.000493 py : 0.000094 23 N s : 0.011758 s : 0.011758 pz : 0.316665 p : 0.359693 px : 0.011019 py : 0.032009 dz2 : -0.000180 d : -0.004166 dxz : -0.001435 dyz : -0.000638 dx2y2 : -0.000858 dxy : -0.001056 f0 : 0.000229 f : -0.000051 f+1 : -0.000148 f-1 : 0.000095 f+2 : -0.000036 f-2 : -0.000106 f+3 : -0.000033 f-3 : -0.000052 24 C s : -0.002028 s : -0.002028 pz : 0.002958 p : -0.009175 px : -0.002157 py : -0.009976 dz2 : 0.002559 d : 0.034958 dxz : 0.003758 dyz : 0.023836 dx2y2 : 0.003992 dxy : 0.000814 f0 : 0.000595 f : 0.004816 f+1 : 0.000052 f-1 : 0.001758 f+2 : 0.001857 f-2 : 0.000048 f+3 : 0.000120 f-3 : 0.000386 25 H s : 0.000829 s : 0.000829 pz : 0.000104 p : -0.000130 px : -0.000074 py : -0.000160 26 H s : 0.014730 s : 0.014730 pz : -0.000295 p : -0.000594 px : -0.000112 py : -0.000188 27 H s : 0.020504 s : 0.020504 pz : -0.000310 p : -0.000707 px : -0.000032 py : -0.000364 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8349 1.0000 0.1651 0.9635 0.9635 0.0000 1 C 6.2365 6.0000 -0.2365 3.9082 3.9079 0.0003 2 H 0.8373 1.0000 0.1627 0.9540 0.9532 0.0008 3 C 5.9061 6.0000 0.0939 3.8230 3.8130 0.0100 4 C 5.9070 6.0000 0.0930 3.8226 3.8125 0.0101 5 C 5.8279 6.0000 0.1721 3.7742 3.7707 0.0035 6 C 6.2769 6.0000 -0.2769 3.9755 3.9706 0.0050 7 C 6.0993 6.0000 -0.0993 3.9232 3.9226 0.0005 8 C 6.0817 6.0000 -0.0817 3.9323 3.9197 0.0126 9 C 6.2313 6.0000 -0.2313 3.8791 3.8778 0.0013 10 C 6.2327 6.0000 -0.2327 3.9139 3.9126 0.0014 11 C 6.0734 6.0000 -0.0734 3.9103 3.8963 0.0140 12 C 6.1083 6.0000 -0.1083 3.9369 3.9362 0.0007 13 C 6.2635 6.0000 -0.2635 3.9357 3.9299 0.0057 14 C 5.8549 6.0000 0.1451 3.8039 3.7997 0.0042 15 H 0.8322 1.0000 0.1678 0.9684 0.9684 0.0000 16 H 0.8452 1.0000 0.1548 0.9571 0.9571 0.0000 17 H 0.8475 1.0000 0.1525 0.9570 0.9569 0.0001 18 H 0.8344 1.0000 0.1656 0.9541 0.9541 0.0000 19 H 0.8458 1.0000 0.1542 0.9586 0.9586 0.0000 20 H 0.8381 1.0000 0.1619 0.9743 0.9742 0.0000 21 H 0.8358 1.0000 0.1642 0.9548 0.9548 0.0000 22 H 0.8457 1.0000 0.1543 0.9548 0.9548 0.0001 23 N 6.7300 7.0000 0.2700 3.4844 3.3231 0.1613 24 C 6.3692 6.0000 -0.3692 3.8457 3.8447 0.0010 25 H 0.8033 1.0000 0.1967 0.9530 0.9530 0.0000 26 H 0.7966 1.0000 0.2034 0.9498 0.9493 0.0006 27 H 0.8046 1.0000 0.1954 0.9518 0.9508 0.0010 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9341 B( 1-C , 2-H ) : 0.8778 B( 1-C , 3-C ) : 1.0195 B( 1-C , 4-C ) : 1.0050 B( 3-C , 5-C ) : 1.2691 B( 3-C , 9-C ) : 1.3188 B( 4-C , 10-C ) : 1.3408 B( 4-C , 14-C ) : 1.2662 B( 5-C , 6-C ) : 1.2896 B( 5-C , 23-N ) : 1.1244 B( 6-C , 7-C ) : 1.4588 B( 6-C , 15-H ) : 0.9739 B( 7-C , 8-C ) : 1.3556 B( 7-C , 16-H ) : 0.9460 B( 8-C , 9-C ) : 1.3914 B( 8-C , 17-H ) : 0.9656 B( 9-C , 18-H ) : 0.9895 B( 10-C , 11-C ) : 1.3892 B( 10-C , 21-H ) : 0.9905 B( 11-C , 12-C ) : 1.3512 B( 11-C , 22-H ) : 0.9546 B( 12-C , 13-C ) : 1.4499 B( 12-C , 19-H ) : 0.9606 B( 13-C , 14-C ) : 1.2765 B( 13-C , 20-H ) : 0.9794 B( 14-C , 23-N ) : 1.1397 B( 23-N , 24-C ) : 0.9365 B( 24-C , 25-H ) : 0.9338 B( 24-C , 26-H ) : 0.9340 B( 24-C , 27-H ) : 0.9216 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 17 sec Total time .... 137.185 sec Sum of individual times .... 136.101 sec ( 99.2%) Fock matrix formation .... 131.351 sec ( 95.7%) Split-RI-J .... 11.816 sec ( 9.0% of F) Chain of spheres X .... 101.859 sec ( 77.5% of F) XC integration .... 7.924 sec ( 6.0% of F) Basis function eval. .... 1.007 sec ( 12.7% of XC) Density eval. .... 2.303 sec ( 29.1% of XC) XC-Functional eval. .... 0.096 sec ( 1.2% of XC) XC-Potential eval. .... 4.064 sec ( 51.3% of XC) Diagonalization .... 1.693 sec ( 1.2%) Density matrix formation .... 0.083 sec ( 0.1%) Population analysis .... 0.145 sec ( 0.1%) Initial guess .... 0.636 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.634 sec ( 0.5%) Grid generation .... 1.560 sec ( 1.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.786653995050 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000042427 -0.000840848 0.000470026 2 C : -0.000328443 -0.003084634 -0.006867435 3 H : -0.000083315 -0.000720774 0.000485006 4 C : 0.009870802 0.014483090 0.001784273 5 C : -0.006901880 0.016658984 0.001634210 6 C : 0.032323076 -0.019427015 0.002523769 7 C : -0.009590782 -0.012571767 0.002879415 8 C : 0.006396341 -0.006577626 0.002825672 9 C : 0.001606849 0.002643482 0.000391094 10 C : 0.002919343 -0.002238776 0.002913833 11 C : -0.003954781 -0.001618026 0.002924251 12 C : -0.000891803 0.002803094 0.000208083 13 C : -0.007652782 -0.005345942 0.002730924 14 C : 0.007282756 -0.014328347 0.002685478 15 C : -0.037281864 -0.015503658 0.003319380 16 H : -0.001339974 0.002628812 -0.001025594 17 H : 0.001664181 -0.000677166 0.000156647 18 H : 0.000581677 -0.000300328 -0.000051361 19 H : 0.000807766 -0.001429331 0.000480934 20 H : -0.001765611 -0.000343625 0.000160279 21 H : 0.001787571 0.002332632 -0.001450791 22 H : -0.001084975 -0.001235559 0.000530733 23 H : -0.000633272 -0.000171142 0.000030176 24 N : 0.006597417 0.026784201 -0.011859138 25 C : -0.001581449 -0.003967170 0.004654441 26 H : -0.005482200 0.012075077 -0.007483471 27 H : 0.002738566 0.003548388 -0.012895022 28 H : 0.003655536 0.006389416 0.008924615 Difference to translation invariance: : -0.0003836765 -0.0000345564 0.0010804253 Norm of the cartesian gradient ... 0.0779215980 RMS gradient ... 0.0085019434 MAX gradient ... 0.0372818639 ------- TIMINGS ------- Total SCF gradient time ... 23.680 sec One electron gradient .... 0.272 sec ( 1.2%) Prescreening matrices .... 0.262 sec ( 1.1%) RI-J Coulomb gradient .... 2.247 sec ( 9.5%) COSX gradient .... 12.667 sec ( 53.5%) XC gradient .... 5.570 sec ( 23.5%) CPCM gradient .... 1.992 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.970 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 .... 28 Number of internal coordinates .... 155 Current Energy .... -594.786653995 Eh Current gradient norm .... 0.077921598 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 .... 0.964205088 Lowest eigenvalues of augmented Hessian: -0.016546858 0.015778832 0.015982980 0.017901167 0.020081558 Length of the computed step .... 0.275001236 The final length of the internal step .... 0.275001236 Converting the step to cartesian space: Initial RMS(Int)= 0.0220886308 Transforming coordinates: Iter 0: RMS(Cart)= 0.0872061516 RMS(Int)= 1.1265323949 Iter 1: RMS(Cart)= 0.0022585450 RMS(Int)= 0.0007286037 Iter 2: RMS(Cart)= 0.0000543482 RMS(Int)= 0.0000271144 Iter 3: RMS(Cart)= 0.0000034008 RMS(Int)= 0.0000013179 Iter 4: RMS(Cart)= 0.0000001663 RMS(Int)= 0.0000000693 Iter 5: RMS(Cart)= 0.0000000086 RMS(Int)= 0.0000000036 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0065691354 0.0001000000 NO MAX gradient 0.0456872608 0.0003000000 NO RMS step 0.0220886308 0.0020000000 NO MAX step 0.1026910638 0.0040000000 NO ........................................................ Max(Bonds) 0.0543 Max(Angles) 1.97 Max(Dihed) 3.68 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0914 0.000951 -0.0013 1.0900 2. B(H 2,C 1) 1.0998 -0.000372 0.0005 1.1004 3. B(C 3,C 1) 1.4971 0.011137 -0.0120 1.4851 4. B(C 4,C 1) 1.4967 0.011216 -0.0120 1.4847 5. B(C 5,C 3) 1.3938 -0.006342 0.0055 1.3993 6. B(C 6,C 5) 1.3893 -0.004335 0.0036 1.3929 7. B(C 7,C 6) 1.3845 0.009433 -0.0078 1.3767 8. B(C 8,C 7) 1.3864 -0.005861 0.0045 1.3910 9. B(C 9,C 8) 1.3847 -0.001076 0.0008 1.3855 10. B(C 9,C 3) 1.3891 0.008046 -0.0065 1.3826 11. B(C 10,C 4) 1.3893 0.008447 -0.0068 1.3825 12. B(C 11,C 10) 1.3844 -0.001396 0.0010 1.3855 13. B(C 12,C 11) 1.3865 -0.005945 0.0046 1.3910 14. B(C 13,C 12) 1.3847 0.009506 -0.0079 1.3768 15. B(C 14,C 4) 1.3937 -0.006888 0.0060 1.3998 16. B(C 14,C 13) 1.3891 -0.004803 0.0040 1.3931 17. B(H 15,C 6) 1.0858 0.002497 -0.0035 1.0823 18. B(H 16,C 7) 1.0841 0.001206 -0.0017 1.0824 19. B(H 17,C 8) 1.0840 0.000615 -0.0008 1.0832 20. B(H 18,C 9) 1.0856 0.001340 -0.0019 1.0838 21. B(H 19,C 12) 1.0840 0.001197 -0.0016 1.0823 22. B(H 20,C 13) 1.0856 0.002502 -0.0035 1.0822 23. B(H 21,C 10) 1.0858 0.001334 -0.0018 1.0839 24. B(H 22,C 11) 1.0841 0.000611 -0.0008 1.0832 25. B(N 23,C 14) 1.4552 0.045687 -0.0543 1.4008 26. B(N 23,C 5) 1.4506 0.043213 -0.0507 1.3999 27. B(C 24,N 23) 1.4618 0.018975 -0.0225 1.4393 28. B(H 25,C 24) 1.1038 0.012204 -0.0180 1.0858 29. B(H 26,C 24) 1.1107 0.012220 -0.0185 1.0923 30. B(H 27,C 24) 1.1095 0.011481 -0.0173 1.0922 31. A(H 0,C 1,H 2) 105.79 0.000512 0.20 105.99 32. A(H 0,C 1,C 3) 110.45 -0.004152 0.79 111.24 33. A(H 2,C 1,C 3) 108.50 -0.000035 -0.49 108.01 34. A(H 0,C 1,C 4) 110.51 -0.004146 0.78 111.29 35. A(H 2,C 1,C 4) 108.38 0.000029 -0.50 107.88 36. A(C 3,C 1,C 4) 112.92 0.007505 -0.78 112.13 37. A(C 5,C 3,C 9) 119.46 0.003560 -0.56 118.89 38. A(C 1,C 3,C 9) 121.42 -0.005590 0.49 121.91 39. A(C 1,C 3,C 5) 119.12 0.002044 0.06 119.18 40. A(C 1,C 4,C 14) 119.12 0.001819 0.10 119.22 41. A(C 1,C 4,C 10) 121.44 -0.005398 0.45 121.89 42. A(C 10,C 4,C 14) 119.43 0.003597 -0.57 118.86 43. A(C 6,C 5,N 23) 121.51 0.008462 -1.13 120.38 44. A(C 3,C 5,N 23) 118.88 -0.001372 0.29 119.17 45. A(C 3,C 5,C 6) 119.43 -0.007183 1.03 120.47 46. A(C 7,C 6,H 15) 119.86 -0.001595 0.17 120.03 47. A(C 5,C 6,H 15) 119.32 -0.005289 0.74 120.06 48. A(C 5,C 6,C 7) 120.81 0.006881 -0.90 119.91 49. A(C 8,C 7,H 16) 120.29 -0.000493 0.11 120.40 50. A(C 6,C 7,H 16) 119.95 0.002161 -0.30 119.65 51. A(C 6,C 7,C 8) 119.76 -0.001666 0.20 119.95 52. A(C 9,C 8,H 17) 120.01 0.001700 -0.22 119.79 53. A(C 7,C 8,H 17) 120.29 0.001507 -0.19 120.09 54. A(C 7,C 8,C 9) 119.70 -0.003211 0.42 120.12 55. A(C 8,C 9,H 18) 119.83 -0.001873 0.25 120.07 56. A(C 3,C 9,H 18) 119.34 0.000272 -0.09 119.26 57. A(C 3,C 9,C 8) 120.83 0.001602 -0.16 120.67 58. A(C 11,C 10,H 21) 119.87 -0.001844 0.24 120.11 59. A(C 4,C 10,H 21) 119.32 0.000316 -0.09 119.23 60. A(C 4,C 10,C 11) 120.81 0.001529 -0.15 120.66 61. A(C 12,C 11,H 22) 120.28 0.001524 -0.19 120.08 62. A(C 10,C 11,H 22) 119.96 0.001730 -0.22 119.74 63. A(C 10,C 11,C 12) 119.76 -0.003256 0.42 120.18 64. A(C 11,C 12,H 19) 120.28 -0.000461 0.10 120.38 65. A(C 11,C 12,C 13) 119.70 -0.001696 0.20 119.89 66. A(C 13,C 12,H 19) 120.02 0.002160 -0.30 119.72 67. A(C 12,C 13,C 14) 120.83 0.006953 -0.91 119.92 68. A(C 14,C 13,H 20) 119.34 -0.005444 0.76 120.10 69. A(C 12,C 13,H 20) 119.83 -0.001513 0.15 119.98 70. A(C 4,C 14,C 13) 119.46 -0.007130 1.02 120.48 71. A(C 13,C 14,N 23) 121.61 0.008460 -1.15 120.45 72. A(C 4,C 14,N 23) 118.73 -0.001396 0.29 119.02 73. A(C 14,N 23,C 24) 121.91 0.006332 -0.92 120.99 74. A(C 5,N 23,C 24) 119.29 0.003576 -0.51 118.78 75. A(C 5,N 23,C 14) 118.34 -0.009856 1.50 119.84 76. A(H 26,C 24,H 27) 109.89 0.000406 -0.21 109.68 77. A(H 25,C 24,H 27) 108.60 -0.004156 0.50 109.10 78. A(N 23,C 24,H 27) 110.86 -0.001243 -0.00 110.86 79. A(H 25,C 24,H 26) 104.48 -0.008709 1.97 106.45 80. A(N 23,C 24,H 26) 109.07 0.001762 -0.21 108.86 81. A(N 23,C 24,H 25) 113.72 0.011415 -1.91 111.80 82. D(C 5,C 3,C 1,H 2) 87.73 0.001102 0.63 88.37 83. D(C 9,C 3,C 1,H 2) -91.41 0.000006 1.86 -89.55 84. D(C 9,C 3,C 1,H 0) 24.11 -0.001679 2.26 26.37 85. D(C 5,C 3,C 1,C 4) -32.43 -0.003659 2.09 -30.35 86. D(C 5,C 3,C 1,H 0) -156.74 -0.000583 1.03 -155.71 87. D(C 9,C 3,C 1,C 4) 148.42 -0.004754 3.31 151.74 88. D(C 10,C 4,C 1,H 0) -23.74 0.001537 -2.03 -25.76 89. D(C 14,C 4,C 1,C 3) 33.18 0.003591 -2.02 31.16 90. D(C 14,C 4,C 1,H 2) -87.05 -0.001120 -0.58 -87.63 91. D(C 10,C 4,C 1,H 2) 91.76 -0.000099 -1.64 90.11 92. D(C 10,C 4,C 1,C 3) -148.01 0.004612 -3.09 -151.10 93. D(C 14,C 4,C 1,H 0) 157.45 0.000516 -0.96 156.50 94. D(C 6,C 5,C 3,C 9) -0.37 -0.001218 1.21 0.84 95. D(C 6,C 5,C 3,C 1) -179.53 -0.002212 2.40 -177.13 96. D(N 23,C 5,C 3,C 1) 5.19 -0.001353 -0.12 5.08 97. D(N 23,C 5,C 3,C 9) -175.65 -0.000358 -1.31 -176.95 98. D(H 15,C 6,C 5,N 23) -4.02 -0.000987 2.00 -2.02 99. D(H 15,C 6,C 5,C 3) -179.17 0.000401 -0.66 -179.82 100. D(C 7,C 6,C 5,N 23) 176.19 -0.000152 1.20 177.40 101. D(C 7,C 6,C 5,C 3) 1.05 0.001236 -1.46 -0.41 102. D(H 16,C 7,C 6,H 15) -0.03 0.000120 0.03 0.00 103. D(H 16,C 7,C 6,C 5) 179.76 -0.000728 0.84 180.60 104. D(C 8,C 7,C 6,H 15) 179.49 0.000421 -0.16 179.33 105. D(C 8,C 7,C 6,C 5) -0.72 -0.000426 0.65 -0.07 106. D(H 17,C 8,C 7,H 16) -0.14 0.000214 -0.19 -0.34 107. D(H 17,C 8,C 7,C 6) -179.66 -0.000101 -0.00 -179.66 108. D(C 9,C 8,C 7,H 16) 179.24 -0.000170 0.22 179.46 109. D(C 9,C 8,C 7,C 6) -0.28 -0.000485 0.41 0.13 110. D(H 18,C 9,C 3,C 1) -1.25 0.001056 -1.13 -2.37 111. D(C 8,C 9,C 3,C 5) -0.62 0.000400 -0.18 -0.80 112. D(C 8,C 9,C 3,C 1) 178.52 0.001486 -1.40 177.12 113. D(H 18,C 9,C 8,H 17) 0.10 0.000482 -0.50 -0.40 114. D(H 18,C 9,C 8,C 7) -179.28 0.000866 -0.92 -180.20 115. D(C 3,C 9,C 8,H 17) -179.66 0.000045 -0.22 -179.89 116. D(C 3,C 9,C 8,C 7) 0.95 0.000429 -0.64 0.31 117. D(H 18,C 9,C 3,C 5) 179.61 -0.000030 0.10 179.71 118. D(H 21,C 10,C 4,C 14) -179.13 0.000131 -0.19 -179.32 119. D(H 21,C 10,C 4,C 1) 2.06 -0.000872 0.87 2.93 120. D(C 11,C 10,C 4,C 14) 1.05 -0.000233 0.00 1.05 121. D(C 11,C 10,C 4,C 1) -177.75 -0.001236 1.06 -176.69 122. D(H 22,C 11,C 10,H 21) -0.03 -0.000411 0.43 0.40 123. D(H 22,C 11,C 10,C 4) 179.78 -0.000041 0.23 180.02 124. D(C 12,C 11,C 10,H 21) 179.47 -0.000694 0.71 180.17 125. D(C 12,C 11,C 10,C 4) -0.72 -0.000324 0.51 -0.21 126. D(H 19,C 12,C 11,H 22) -0.13 -0.000248 0.25 0.12 127. D(H 19,C 12,C 11,C 10) -179.62 0.000035 -0.03 -179.65 128. D(C 13,C 12,C 11,H 22) 179.22 0.000080 0.05 179.26 129. D(C 13,C 12,C 11,C 10) -0.28 0.000363 -0.23 -0.51 130. D(H 20,C 13,C 12,H 19) 0.04 -0.000284 0.20 0.24 131. D(H 20,C 13,C 12,C 11) -179.30 -0.000594 0.40 -178.90 132. D(C 14,C 13,C 12,H 19) -179.71 0.000712 -0.80 -180.51 133. D(C 14,C 13,C 12,C 11) 0.94 0.000402 -0.60 0.34 134. D(N 23,C 14,C 13,H 20) 4.89 0.000935 -1.87 3.02 135. D(C 4,C 14,C 13,H 20) 179.64 -0.000016 0.12 179.76 136. D(C 4,C 14,C 13,C 12) -0.60 -0.000998 1.11 0.51 137. D(N 23,C 14,C 4,C 10) 174.51 0.000552 1.04 175.55 138. D(N 23,C 14,C 4,C 1) -6.66 0.001444 0.01 -6.65 139. D(N 23,C 14,C 13,C 12) -175.35 -0.000047 -0.87 -176.22 140. D(C 13,C 14,C 4,C 10) -0.39 0.000942 -0.81 -1.20 141. D(C 13,C 14,C 4,C 1) 178.44 0.001834 -1.85 176.60 142. D(C 24,N 23,C 5,C 3) -164.34 0.000260 -0.49 -164.83 143. D(C 14,N 23,C 5,C 6) -151.91 0.001006 -3.68 -155.59 144. D(C 14,N 23,C 5,C 3) 23.26 -0.000653 -1.00 22.26 145. D(C 24,N 23,C 14,C 13) -19.90 -0.001349 2.51 -17.39 146. D(C 24,N 23,C 14,C 4) 165.31 -0.000107 0.50 165.81 147. D(C 5,N 23,C 14,C 13) 152.28 -0.000677 3.08 155.36 148. D(C 5,N 23,C 14,C 4) -22.50 0.000565 1.06 -21.44 149. D(C 24,N 23,C 5,C 6) 20.49 0.001919 -3.17 17.31 150. D(H 27,C 24,N 23,C 14) 106.97 0.000745 -0.73 106.24 151. D(H 27,C 24,N 23,C 5) -65.14 0.001080 -1.45 -66.59 152. D(H 26,C 24,N 23,C 14) -131.90 0.001614 -1.13 -133.03 153. D(H 26,C 24,N 23,C 5) 55.99 0.001950 -1.85 54.13 154. D(H 25,C 24,N 23,C 14) -15.74 -0.001221 0.03 -15.71 155. D(H 25,C 24,N 23,C 5) 172.15 -0.000886 -0.69 171.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078769 -0.845215 -0.120621 C 0.015609 0.152830 -0.548614 H 0.001870 0.016963 -1.640483 C 1.312114 0.776119 -0.179997 C -1.140538 1.008656 -0.181371 C 1.421517 2.171138 -0.175997 C 2.640500 2.782845 0.107102 C 3.744922 2.012573 0.393717 C 3.641112 0.625499 0.401712 C 2.428713 0.017527 0.118978 C -2.376591 0.472659 0.128894 C -3.455960 1.297346 0.401612 C -3.305244 2.679824 0.370073 C -2.077453 3.229722 0.077291 C -0.991351 2.400413 -0.193658 H 2.717239 3.862421 0.111245 H 4.687754 2.492551 0.622545 H 4.507262 0.017339 0.632292 H 2.349362 -1.063347 0.122201 H -4.144836 3.327125 0.588169 H -1.954374 4.304850 0.069920 H -2.495933 -0.604449 0.150979 H -4.417685 0.861351 0.643313 N 0.279959 2.945593 -0.414954 C 0.442915 4.339002 -0.736732 H -0.493785 4.794049 -1.044217 H 1.123558 4.427954 -1.586369 H 0.845055 4.890543 0.115932 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.148852 -1.597224 -0.227940 1 C 6.0000 0 12.011 0.029496 0.288808 -1.036731 2 H 1.0000 0 1.008 0.003533 0.032056 -3.100064 3 C 6.0000 0 12.011 2.479537 1.466652 -0.340145 4 C 6.0000 0 12.011 -2.155304 1.906083 -0.342742 5 C 6.0000 0 12.011 2.686278 4.102856 -0.332587 6 C 6.0000 0 12.011 4.989822 5.258816 0.202393 7 C 6.0000 0 12.011 7.076877 3.803212 0.744018 8 C 6.0000 0 12.011 6.880705 1.182022 0.759126 9 C 6.0000 0 12.011 4.589602 0.033122 0.224835 10 C 6.0000 0 12.011 -4.491106 0.893195 0.243574 11 C 6.0000 0 12.011 -6.530819 2.451629 0.758937 12 C 6.0000 0 12.011 -6.246007 5.064134 0.699336 13 C 6.0000 0 12.011 -3.925818 6.103290 0.146058 14 C 6.0000 0 12.011 -1.873382 4.536122 -0.365960 15 H 1.0000 0 1.008 5.134837 7.298918 0.210222 16 H 1.0000 0 1.008 8.858572 4.710238 1.176439 17 H 1.0000 0 1.008 8.517490 0.032765 1.194858 18 H 1.0000 0 1.008 4.439651 -2.009435 0.230927 19 H 1.0000 0 1.008 -7.832604 6.287355 1.111479 20 H 1.0000 0 1.008 -3.693232 8.134988 0.132129 21 H 1.0000 0 1.008 -4.716631 -1.142243 0.285309 22 H 1.0000 0 1.008 -8.348214 1.627717 1.215686 23 N 7.0000 0 14.007 0.529047 5.566364 -0.784150 24 C 6.0000 0 12.011 0.836988 8.199525 -1.392221 25 H 1.0000 0 1.008 -0.933119 9.059440 -1.973284 26 H 1.0000 0 1.008 2.123217 8.367620 -2.997803 27 H 1.0000 0 1.008 1.596923 9.241787 0.219079 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.090036420140 0.00000000 0.00000000 H 2 1 0 1.100375407831 105.99013807 0.00000000 C 2 1 3 1.485023496110 111.24910686 242.84832040 C 2 1 3 1.484580545684 111.30114122 117.02695776 C 4 2 1 1.399307699073 119.16967169 204.28478253 C 6 4 2 1.392929236930 120.45137126 182.88276644 C 7 6 4 1.376668361007 119.91137895 359.58154097 C 8 7 6 1.390976360172 119.95197005 359.91953070 C 4 2 1 1.382620354840 121.90196662 26.37573795 C 5 2 1 1.382528589095 121.88930222 334.23285432 C 11 5 2 1.385468399139 120.65907318 183.31508383 C 12 11 5 1.391027216106 120.17938684 359.79317936 C 13 12 11 1.376800370395 119.89366314 359.49054539 C 14 13 12 1.393120752796 119.92330719 0.34840113 H 7 6 4 1.082307524810 120.05758862 180.17555175 H 8 7 6 1.082438201192 119.64887554 180.59268965 H 9 8 7 1.083162543082 120.09512677 180.33869058 H 10 4 2 1.083788068308 119.25526286 357.62487953 H 13 12 11 1.082348337494 120.38183470 180.35345173 H 14 13 12 1.082175226379 119.97842082 181.10348290 H 11 5 2 1.083923904484 119.22661249 2.93578121 H 12 11 5 1.083247499380 119.73627541 180.01901972 N 6 4 2 1.400012567595 119.15961251 5.05586437 C 24 6 4 1.439334126493 118.77487771 195.16058220 H 25 24 6 1.085828175451 111.79876297 171.45538194 H 25 24 6 1.092278204291 108.86176292 54.13910301 H 25 24 6 1.092222175608 110.85583981 293.41516796 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.059870310065 0.00000000 0.00000000 H 2 1 0 2.079408165302 105.99013807 0.00000000 C 2 1 3 2.806287710086 111.24910686 242.84832040 C 2 1 3 2.805450655090 111.30114122 117.02695776 C 4 2 1 2.644308328336 119.16967169 204.28478253 C 6 4 2 2.632254781730 120.45137126 182.88276644 C 7 6 4 2.601526179537 119.91137895 359.58154097 C 8 7 6 2.628564379483 119.95197005 359.91953070 C 4 2 1 2.612773817832 121.90196662 26.37573795 C 5 2 1 2.612600405706 121.88930222 334.23285432 C 11 5 2 2.618155841575 120.65907318 183.31508383 C 12 11 5 2.628660483270 120.17938684 359.79317936 C 13 12 11 2.601775641128 119.89366314 359.49054539 C 14 13 12 2.632616694267 119.92330719 0.34840113 H 7 6 4 2.045264814574 120.05758862 180.17555175 H 8 7 6 2.045511757148 119.64887554 180.59268965 H 9 8 7 2.046880564946 120.09512677 180.33869058 H 10 4 2 2.048062636314 119.25526286 357.62487953 H 13 12 11 2.045341939368 120.38183470 180.35345173 H 14 13 12 2.045014806770 119.97842082 181.10348290 H 11 5 2 2.048319329486 119.22661249 2.93578121 H 12 11 5 2.047041109084 119.73627541 180.01901972 N 6 4 2 2.645640336803 119.15961251 5.05586437 C 24 6 4 2.719947314278 118.77487771 195.16058220 H 25 24 6 2.051917880098 111.79876297 171.45538194 H 25 24 6 2.064106668162 108.86176292 54.13910301 H 25 24 6 2.064000789295 110.85583981 293.41516796 ************************************************************ * 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 ... 5.638e-06 Time for diagonalization ... 0.054 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 ... 0.097 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31640 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31640 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 132.57 (61.09%) Average number of basis functions per batch ... 342.26 (63.03%) Average number of large shells per batch ... 98.25 (74.11%) Average number of large basis fcns per batch ... 246.37 (71.98%) Maximum spatial batch extension ... 18.33, 15.63, 15.91 au Average spatial batch extension ... 0.41, 0.40, 0.43 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11676 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11676 Total number of batches ... 196 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 141.12 (65.03%) Average number of basis functions per batch ... 369.12 (67.98%) Average number of large shells per batch ... 107.46 (76.15%) Average number of large basis fcns per batch ... 273.85 (74.19%) Maximum spatial batch extension ... 13.41, 14.15, 16.06 au Average spatial batch extension ... 0.51, 0.56, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14752 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14752 Total number of batches ... 245 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 139.88 (64.46%) Average number of basis functions per batch ... 364.12 (67.06%) Average number of large shells per batch ... 105.69 (75.56%) Average number of large basis fcns per batch ... 267.31 (73.41%) Maximum spatial batch extension ... 13.41, 15.66, 17.87 au Average spatial batch extension ... 0.49, 0.47, 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27688 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27688 Total number of batches ... 446 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 133.74 (61.63%) Average number of basis functions per batch ... 345.42 (63.61%) Average number of large shells per batch ... 99.72 (74.56%) Average number of large basis fcns per batch ... 250.95 (72.65%) Maximum spatial batch extension ... 19.80, 15.05, 15.87 au Average spatial batch extension ... 0.43, 0.43, 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 = 0.526 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 800 GEPOL Volume ... 1618.0861 GEPOL Surface-area ... 824.1925 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 -594.7883829096 0.000000000000 0.00462550 0.00006417 0.0075667 0.013544437 1 -594.7901725871 -0.001789677512 0.00288327 0.00006581 0.0068788 0.012131015 2 -594.7927586424 -0.002586055318 0.00567619 0.00011519 0.0052710 0.009872927 3 -594.7959884062 -0.003229763783 0.00822336 0.00017317 0.0031914 0.005974397 4 -594.7978672252 -0.001878819028 0.00082734 0.00001692 0.0004626 0.000284135 *** 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 -594.79787127 -0.0000040492 0.000226 0.000226 0.001193 0.000011 *** Restarting incremental Fock matrix formation *** 6 -594.79787215 -0.0000008717 0.000133 0.000944 0.000572 0.000006 7 -594.79787178 0.0000003623 0.000169 0.000366 0.000134 0.000002 8 -594.79787259 -0.0000008080 0.000035 0.000161 0.000082 0.000002 9 -594.79787253 0.0000000647 0.000042 0.000089 0.000048 0.000001 10 -594.79787264 -0.0000001140 0.000008 0.000048 0.000027 0.000000 11 -594.79787265 -0.0000000086 0.000008 0.000023 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120959 ( 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 ... 120959 Total number of batches ... 1904 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 121.29 (55.89%) Average number of basis functions per batch ... 309.64 (57.02%) Average number of large shells per batch ... 88.69 (73.12%) Average number of large basis fcns per batch ... 219.24 (70.81%) Maximum spatial batch extension ... 21.06, 16.13, 14.24 au Average spatial batch extension ... 0.27, 0.29, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000773620 Integrated number of electrons ... 103.000149860 Previous integrated no of electrons ... 103.011920006 Old exchange energy = -9.714812562 Eh New exchange energy = -9.714752851 Eh Exchange energy change after final integration = 0.000059711 Eh Total energy after final integration = -594.797039324 Eh Final COS-X integration done in = 12.682 sec Total Energy : -594.79703932 Eh -16185.25028 eV Last Energy change ... -5.2962e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760655 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010655 Total SCF time: 0 days 0 hours 1 min 49 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.797039324441 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000037194 -0.000113201 0.000024048 2 C : -0.000298625 -0.003104706 -0.004041352 3 H : -0.000024279 0.000451337 0.000848299 4 C : 0.002216240 0.007825449 -0.000042378 5 C : -0.000520906 0.008760311 0.000031383 6 C : 0.014081981 -0.008148902 0.002447301 7 C : -0.006508281 -0.004964936 0.001843389 8 C : 0.002754216 -0.001198398 0.001064480 9 C : 0.000564354 0.001210079 0.000372195 10 C : -0.001089211 -0.001633358 0.001306783 11 C : 0.000447878 -0.001889361 0.001191067 12 C : -0.000292637 0.001181213 0.000151369 13 C : -0.003051929 -0.000814878 0.001000841 14 C : 0.006233191 -0.005726457 0.001362413 15 C : -0.016739754 -0.007814071 0.002339723 16 H : -0.001148032 0.001342313 -0.000732336 17 H : 0.000008479 -0.000185456 -0.000048079 18 H : -0.000008477 -0.000080524 -0.000180453 19 H : 0.000210882 -0.000041385 0.000151993 20 H : -0.000065709 -0.000144773 -0.000064720 21 H : 0.001903635 0.001422743 -0.001584687 22 H : -0.000224807 -0.000000618 0.000168815 23 H : -0.000025707 -0.000076242 -0.000076865 24 N : 0.003573696 0.015442617 -0.006408284 25 C : -0.000456319 -0.005855351 0.003803119 26 H : -0.000334096 0.003675880 -0.001782111 27 H : -0.001963722 0.000739819 -0.003181443 28 H : 0.000431258 -0.000173024 0.001046479 Difference to translation invariance: : -0.0002894866 0.0000861215 0.0010109903 Norm of the cartesian gradient ... 0.0367807035 RMS gradient ... 0.0040131038 MAX gradient ... 0.0167397544 ------- TIMINGS ------- Total SCF gradient time ... 23.948 sec One electron gradient .... 0.272 sec ( 1.1%) Prescreening matrices .... 0.270 sec ( 1.1%) RI-J Coulomb gradient .... 2.263 sec ( 9.4%) COSX gradient .... 12.804 sec ( 53.5%) XC gradient .... 5.577 sec ( 23.3%) CPCM gradient .... 1.992 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.970 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.797039324 Eh Current gradient norm .... 0.036780704 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 .... 0.956072617 Lowest eigenvalues of augmented Hessian: -0.003593623 0.015905349 0.016124005 0.017661558 0.020083928 Length of the computed step .... 0.306597969 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003594 iter: 1 x= -0.004052 g= 8.728079 f(x)= 0.004002 iter: 2 x= -0.004068 g= 8.156898 f(x)= 0.000133 iter: 3 x= -0.004068 g= 8.137536 f(x)= 0.000000 iter: 4 x= -0.004068 g= 8.137513 f(x)= 0.000000 iter: 5 x= -0.004068 g= 8.137513 f(x)= 0.000000 The output lambda is .... -0.004068 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0240965799 Transforming coordinates: Iter 0: RMS(Cart)= 0.0809869748 RMS(Int)= 0.8736867719 Iter 1: RMS(Cart)= 0.0026059981 RMS(Int)= 0.0009631939 Iter 2: RMS(Cart)= 0.0000927954 RMS(Int)= 0.0000409014 Iter 3: RMS(Cart)= 0.0000062797 RMS(Int)= 0.0000032125 Iter 4: RMS(Cart)= 0.0000003341 RMS(Int)= 0.0000001706 Iter 5: RMS(Cart)= 0.0000000223 RMS(Int)= 0.0000000138 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0103853294 0.0000050000 NO RMS gradient 0.0019874481 0.0001000000 NO MAX gradient 0.0118356746 0.0003000000 NO RMS step 0.0240965799 0.0020000000 NO MAX step 0.0943480430 0.0040000000 NO ........................................................ Max(Bonds) 0.0233 Max(Angles) 1.29 Max(Dihed) 5.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0900 0.000110 -0.0003 1.0897 2. B(H 2,C 1) 1.1004 -0.000880 0.0018 1.1022 3. B(C 3,C 1) 1.4850 0.003194 -0.0059 1.4791 4. B(C 4,C 1) 1.4846 0.003200 -0.0058 1.4788 5. B(C 5,C 3) 1.3993 -0.004700 0.0062 1.4055 6. B(C 6,C 5) 1.3929 -0.005679 0.0070 1.3999 7. B(C 7,C 6) 1.3767 0.002386 -0.0034 1.3733 8. B(C 8,C 7) 1.3910 -0.001179 0.0013 1.3922 9. B(C 9,C 8) 1.3855 0.000662 -0.0010 1.3845 10. B(C 9,C 3) 1.3826 0.001207 -0.0017 1.3809 11. B(C 10,C 4) 1.3825 0.001403 -0.0019 1.3806 12. B(C 11,C 10) 1.3855 0.000786 -0.0012 1.3843 13. B(C 12,C 11) 1.3910 -0.000859 0.0008 1.3918 14. B(C 13,C 12) 1.3768 0.002580 -0.0036 1.3732 15. B(C 14,C 4) 1.3998 -0.005820 0.0078 1.4076 16. B(C 14,C 13) 1.3931 -0.006862 0.0085 1.4016 17. B(H 15,C 6) 1.0823 0.001255 -0.0027 1.0796 18. B(H 16,C 7) 1.0824 -0.000084 0.0001 1.0825 19. B(H 17,C 8) 1.0832 0.000001 -0.0001 1.0831 20. B(H 18,C 9) 1.0838 0.000026 -0.0002 1.0836 21. B(H 19,C 12) 1.0823 -0.000064 0.0000 1.0824 22. B(H 20,C 13) 1.0822 0.001640 -0.0034 1.0788 23. B(H 21,C 10) 1.0839 0.000029 -0.0002 1.0837 24. B(H 22,C 11) 1.0832 0.000022 -0.0001 1.0831 25. B(N 23,C 14) 1.4009 0.011836 -0.0233 1.3776 26. B(N 23,C 5) 1.4000 0.011718 -0.0226 1.3774 27. B(C 24,N 23) 1.4393 -0.001779 0.0014 1.4407 28. B(H 25,C 24) 1.0858 0.002341 -0.0061 1.0798 29. B(H 26,C 24) 1.0923 0.001364 -0.0041 1.0882 30. B(H 27,C 24) 1.0922 0.000837 -0.0029 1.0893 31. A(H 0,C 1,H 2) 105.99 0.000113 -0.16 105.83 32. A(H 0,C 1,C 3) 111.25 -0.000908 0.40 111.65 33. A(H 2,C 1,C 3) 108.00 0.000785 -0.57 107.44 34. A(H 0,C 1,C 4) 111.30 -0.000859 0.39 111.69 35. A(H 2,C 1,C 4) 107.87 0.000735 -0.55 107.33 36. A(C 3,C 1,C 4) 112.12 0.000244 0.39 112.51 37. A(C 5,C 3,C 9) 118.90 0.000484 -0.17 118.73 38. A(C 1,C 3,C 9) 121.90 -0.002026 0.16 122.07 39. A(C 1,C 3,C 5) 119.17 0.001562 -0.03 119.14 40. A(C 1,C 4,C 14) 119.21 0.001152 0.09 119.29 41. A(C 1,C 4,C 10) 121.89 -0.001375 0.00 121.89 42. A(C 10,C 4,C 14) 118.86 0.000238 -0.11 118.75 43. A(C 6,C 5,N 23) 120.35 0.000192 -0.29 120.07 44. A(C 3,C 5,N 23) 119.16 -0.000625 0.37 119.53 45. A(C 3,C 5,C 6) 120.45 0.000405 0.07 120.52 46. A(C 7,C 6,H 15) 120.03 0.000534 -0.16 119.87 47. A(C 5,C 6,H 15) 120.06 -0.002298 0.49 120.55 48. A(C 5,C 6,C 7) 119.91 0.001768 -0.33 119.58 49. A(C 8,C 7,H 16) 120.40 0.000578 -0.07 120.32 50. A(C 6,C 7,H 16) 119.65 0.000899 -0.17 119.48 51. A(C 6,C 7,C 8) 119.95 -0.001476 0.24 120.19 52. A(C 9,C 8,H 17) 119.79 0.000349 -0.04 119.75 53. A(C 7,C 8,H 17) 120.10 0.000519 -0.08 120.02 54. A(C 7,C 8,C 9) 120.11 -0.000869 0.12 120.24 55. A(C 8,C 9,H 18) 120.07 -0.000101 0.03 120.10 56. A(C 3,C 9,H 18) 119.26 0.000410 -0.10 119.15 57. A(C 3,C 9,C 8) 120.67 -0.000307 0.07 120.74 58. A(C 11,C 10,H 21) 120.11 0.000043 0.00 120.12 59. A(C 4,C 10,H 21) 119.23 0.000544 -0.13 119.10 60. A(C 4,C 10,C 11) 120.66 -0.000586 0.13 120.78 61. A(C 12,C 11,H 22) 120.08 0.000494 -0.06 120.02 62. A(C 10,C 11,H 22) 119.74 0.000349 -0.03 119.70 63. A(C 10,C 11,C 12) 120.18 -0.000843 0.10 120.28 64. A(C 11,C 12,H 19) 120.38 0.000681 -0.09 120.29 65. A(C 11,C 12,C 13) 119.89 -0.001626 0.26 120.15 66. A(C 13,C 12,H 19) 119.72 0.000947 -0.17 119.55 67. A(C 12,C 13,C 14) 119.92 0.001368 -0.23 119.69 68. A(C 14,C 13,H 20) 120.09 -0.002799 0.60 120.69 69. A(C 12,C 13,H 20) 119.98 0.001438 -0.36 119.62 70. A(C 4,C 14,C 13) 120.47 0.001450 -0.13 120.34 71. A(C 13,C 14,N 23) 120.44 -0.001713 -0.00 120.43 72. A(C 4,C 14,N 23) 119.02 0.000248 0.20 119.21 73. A(C 14,N 23,C 24) 120.99 0.001251 -0.35 120.63 74. A(C 5,N 23,C 24) 118.77 0.002375 -0.55 118.22 75. A(C 5,N 23,C 14) 119.85 -0.003709 1.25 121.10 76. A(H 26,C 24,H 27) 109.68 0.001038 -0.42 109.26 77. A(H 25,C 24,H 27) 109.09 -0.001067 0.17 109.26 78. A(N 23,C 24,H 27) 110.86 -0.001469 0.21 111.07 79. A(H 25,C 24,H 26) 106.45 -0.003486 1.29 107.74 80. A(N 23,C 24,H 26) 108.86 0.000424 -0.06 108.80 81. A(N 23,C 24,H 25) 111.80 0.004486 -1.15 110.64 82. D(C 5,C 3,C 1,H 2) 88.36 -0.000067 1.46 89.83 83. D(C 9,C 3,C 1,H 2) -89.55 -0.000723 3.36 -86.19 84. D(C 9,C 3,C 1,H 0) 26.38 -0.000623 3.06 29.44 85. D(C 5,C 3,C 1,C 4) -30.35 -0.001620 2.27 -28.08 86. D(C 5,C 3,C 1,H 0) -155.72 0.000033 1.16 -154.55 87. D(C 9,C 3,C 1,C 4) 151.74 -0.002277 4.17 155.91 88. D(C 10,C 4,C 1,H 0) -25.77 0.000440 -2.55 -28.32 89. D(C 14,C 4,C 1,C 3) 31.16 0.001671 -2.35 28.81 90. D(C 14,C 4,C 1,H 2) -87.63 0.000089 -1.53 -89.16 91. D(C 10,C 4,C 1,H 2) 90.11 0.000539 -2.85 87.26 92. D(C 10,C 4,C 1,C 3) -151.10 0.002120 -3.67 -154.78 93. D(C 14,C 4,C 1,H 0) 156.50 -0.000010 -1.23 155.27 94. D(C 6,C 5,C 3,C 9) 0.86 -0.000499 0.89 1.75 95. D(C 6,C 5,C 3,C 1) -177.12 -0.001081 2.74 -174.37 96. D(N 23,C 5,C 3,C 1) 5.06 -0.000243 0.36 5.42 97. D(N 23,C 5,C 3,C 9) -176.97 0.000339 -1.49 -178.46 98. D(H 15,C 6,C 5,N 23) -2.02 -0.000734 2.07 0.04 99. D(H 15,C 6,C 5,C 3) -179.82 0.000131 -0.40 -180.22 100. D(C 7,C 6,C 5,N 23) 177.38 -0.000317 1.27 178.65 101. D(C 7,C 6,C 5,C 3) -0.42 0.000549 -1.20 -1.62 102. D(H 16,C 7,C 6,H 15) -0.00 0.000090 -0.14 -0.14 103. D(H 16,C 7,C 6,C 5) -179.41 -0.000311 0.67 -178.74 104. D(C 8,C 7,C 6,H 15) 179.33 0.000180 -0.19 179.14 105. D(C 8,C 7,C 6,C 5) -0.08 -0.000221 0.61 0.53 106. D(H 17,C 8,C 7,H 16) -0.34 0.000043 -0.06 -0.40 107. D(H 17,C 8,C 7,C 6) -179.66 -0.000050 -0.01 -179.67 108. D(C 9,C 8,C 7,H 16) 179.46 -0.000070 0.21 179.67 109. D(C 9,C 8,C 7,C 6) 0.13 -0.000163 0.26 0.40 110. D(H 18,C 9,C 3,C 1) -2.38 0.000607 -1.58 -3.96 111. D(C 8,C 9,C 3,C 5) -0.80 0.000122 -0.02 -0.82 112. D(C 8,C 9,C 3,C 1) 177.11 0.000799 -1.92 175.19 113. D(H 18,C 9,C 8,H 17) -0.40 0.000281 -0.62 -1.03 114. D(H 18,C 9,C 8,C 7) 179.80 0.000394 -0.89 178.91 115. D(C 3,C 9,C 8,H 17) -179.89 0.000085 -0.29 -180.17 116. D(C 3,C 9,C 8,C 7) 0.32 0.000198 -0.56 -0.24 117. D(H 18,C 9,C 3,C 5) 179.71 -0.000069 0.31 180.02 118. D(H 21,C 10,C 4,C 14) -179.32 0.000146 -0.48 -179.80 119. D(H 21,C 10,C 4,C 1) 2.94 -0.000322 0.84 3.77 120. D(C 11,C 10,C 4,C 14) 1.06 0.000024 -0.32 0.74 121. D(C 11,C 10,C 4,C 1) -176.68 -0.000444 1.00 -175.68 122. D(H 22,C 11,C 10,H 21) 0.40 -0.000190 0.41 0.81 123. D(H 22,C 11,C 10,C 4) -179.98 -0.000066 0.25 -179.73 124. D(C 12,C 11,C 10,H 21) -179.82 -0.000184 0.36 -179.46 125. D(C 12,C 11,C 10,C 4) -0.21 -0.000059 0.20 -0.01 126. D(H 19,C 12,C 11,H 22) 0.13 -0.000125 0.27 0.40 127. D(H 19,C 12,C 11,C 10) -179.65 -0.000131 0.32 -179.33 128. D(C 13,C 12,C 11,H 22) 179.26 0.000018 0.07 179.33 129. D(C 13,C 12,C 11,C 10) -0.51 0.000012 0.12 -0.39 130. D(H 20,C 13,C 12,H 19) 0.25 -0.000339 0.76 1.00 131. D(H 20,C 13,C 12,C 11) -178.90 -0.000479 0.96 -177.94 132. D(C 14,C 13,C 12,H 19) 179.49 0.000261 -0.52 178.97 133. D(C 14,C 13,C 12,C 11) 0.35 0.000121 -0.32 0.03 134. D(N 23,C 14,C 13,H 20) 3.03 0.000778 -2.08 0.95 135. D(C 4,C 14,C 13,H 20) 179.76 0.000485 -1.07 178.70 136. D(C 4,C 14,C 13,C 12) 0.52 -0.000148 0.21 0.73 137. D(N 23,C 14,C 4,C 10) 175.56 -0.000279 1.10 176.66 138. D(N 23,C 14,C 4,C 1) -6.63 0.000118 -0.19 -6.83 139. D(N 23,C 14,C 13,C 12) -176.21 0.000145 -0.80 -177.02 140. D(C 13,C 14,C 4,C 10) -1.22 0.000074 0.11 -1.10 141. D(C 13,C 14,C 4,C 1) 176.59 0.000471 -1.18 175.41 142. D(C 24,N 23,C 5,C 3) -164.84 0.000034 0.12 -164.72 143. D(C 14,N 23,C 5,C 6) -155.58 0.001533 -5.15 -160.73 144. D(C 14,N 23,C 5,C 3) 22.25 0.000701 -2.72 19.53 145. D(C 24,N 23,C 14,C 13) -17.40 -0.000379 0.72 -16.68 146. D(C 24,N 23,C 14,C 4) 165.82 -0.000131 -0.26 165.56 147. D(C 5,N 23,C 14,C 13) 155.35 -0.000991 3.63 158.98 148. D(C 5,N 23,C 14,C 4) -21.43 -0.000743 2.65 -18.78 149. D(C 24,N 23,C 5,C 6) 17.33 0.000866 -2.30 15.03 150. D(H 27,C 24,N 23,C 14) 106.24 0.000441 -1.91 104.33 151. D(H 27,C 24,N 23,C 5) -66.58 0.001478 -4.98 -71.57 152. D(H 26,C 24,N 23,C 14) -133.04 0.001084 -2.34 -135.37 153. D(H 26,C 24,N 23,C 5) 54.14 0.002121 -5.41 48.73 154. D(H 25,C 24,N 23,C 14) -15.72 -0.000281 -1.46 -17.18 155. D(H 25,C 24,N 23,C 5) 171.46 0.000756 -4.53 166.92 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.083602 -0.852274 -0.022138 C 0.012855 0.137285 -0.468204 H 0.001452 -0.022086 -1.558772 C 1.306737 0.766656 -0.125323 C -1.140848 1.000885 -0.137020 C 1.407086 2.168686 -0.127589 C 2.643445 2.792781 0.076961 C 3.758418 2.027028 0.314220 C 3.661584 0.638452 0.340155 C 2.442672 0.020346 0.118843 C -2.393295 0.479075 0.118053 C -3.476473 1.312370 0.338670 C -3.316586 2.694610 0.306191 C -2.080326 3.240518 0.062754 C -0.980424 2.399126 -0.153439 H 2.721982 3.869543 0.071923 H 4.709658 2.511968 0.492423 H 4.541773 0.037422 0.532886 H 2.373207 -1.061034 0.121888 H -4.161115 3.346329 0.489324 H -1.959830 4.312479 0.072357 H -2.522498 -0.596799 0.135296 H -4.450473 0.884140 0.541536 N 0.277810 2.928743 -0.338259 C 0.446249 4.320858 -0.668838 H -0.481066 4.741782 -1.027757 H 1.180018 4.405228 -1.467935 H 0.788528 4.889760 0.194755 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.157986 -1.610565 -0.041835 1 C 6.0000 0 12.011 0.024292 0.259432 -0.884777 2 H 1.0000 0 1.008 0.002744 -0.041736 -2.945653 3 C 6.0000 0 12.011 2.469375 1.448771 -0.236825 4 C 6.0000 0 12.011 -2.155890 1.891399 -0.258930 5 C 6.0000 0 12.011 2.659008 4.098223 -0.241108 6 C 6.0000 0 12.011 4.995387 5.277591 0.145435 7 C 6.0000 0 12.011 7.102381 3.830528 0.593791 8 C 6.0000 0 12.011 6.919391 1.206499 0.642800 9 C 6.0000 0 12.011 4.615981 0.038449 0.224580 10 C 6.0000 0 12.011 -4.522671 0.905321 0.223089 11 C 6.0000 0 12.011 -6.569583 2.480020 0.639993 12 C 6.0000 0 12.011 -6.267440 5.092075 0.578617 13 C 6.0000 0 12.011 -3.931246 6.123691 0.118588 14 C 6.0000 0 12.011 -1.852732 4.533691 -0.289958 15 H 1.0000 0 1.008 5.143801 7.312377 0.135914 16 H 1.0000 0 1.008 8.899965 4.746932 0.930544 17 H 1.0000 0 1.008 8.582707 0.070717 1.007008 18 H 1.0000 0 1.008 4.484711 -2.005063 0.230335 19 H 1.0000 0 1.008 -7.863368 6.323646 0.924688 20 H 1.0000 0 1.008 -3.703543 8.149405 0.136735 21 H 1.0000 0 1.008 -4.766831 -1.127787 0.255673 22 H 1.0000 0 1.008 -8.410176 1.670783 1.023354 23 N 7.0000 0 14.007 0.524985 5.534521 -0.639216 24 C 6.0000 0 12.011 0.843289 8.165238 -1.263921 25 H 1.0000 0 1.008 -0.909083 8.960670 -1.942180 26 H 1.0000 0 1.008 2.229912 8.324675 -2.773996 27 H 1.0000 0 1.008 1.490102 9.240307 0.368033 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.089727949354 0.00000000 0.00000000 H 2 1 0 1.102210847000 105.83072600 0.00000000 C 2 1 3 1.479123604148 111.64964619 243.38610856 C 2 1 3 1.478687724969 111.69131418 116.49501993 C 4 2 1 1.405618239453 119.11035915 205.44877808 C 6 4 2 1.399970568587 120.49516946 185.62209510 C 7 6 4 1.373256416675 119.58366911 358.38098535 C 8 7 6 1.392190453570 120.19309662 0.52767299 C 4 2 1 1.380921330156 122.04603739 29.44178367 C 5 2 1 1.380568965413 121.90074447 331.68595396 C 11 5 2 1.384315053259 120.78216998 184.30658382 C 12 11 5 1.391835572673 120.27825526 0.00000000 C 13 12 11 1.373177433434 120.15678291 359.60881602 C 14 13 12 1.401593731303 119.68268282 0.02833802 H 7 6 4 1.079634734981 120.54176284 179.78440024 H 8 7 6 1.082488266964 119.47960000 181.25536363 H 9 8 7 1.083104083305 120.01748326 180.33246122 H 10 4 2 1.083613100896 119.14978574 356.04095756 H 13 12 11 1.082360349248 120.29120818 180.66823387 H 14 13 12 1.078755293142 119.60583201 182.04459057 H 11 5 2 1.083742305267 119.09889760 3.76956145 H 12 11 5 1.083148675111 119.70131804 180.26861996 N 6 4 2 1.377436824665 119.47862073 5.37420498 C 24 6 4 1.440707937322 118.19166926 195.30913984 H 25 24 6 1.079774708897 110.64296140 166.94686834 H 25 24 6 1.088159754385 108.79966048 48.76340459 H 25 24 6 1.089310322798 111.06763345 288.46568089 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.059287384758 0.00000000 0.00000000 H 2 1 0 2.082876642667 105.83072600 0.00000000 C 2 1 3 2.795138530058 111.64964619 243.38610856 C 2 1 3 2.794314837782 111.69131418 116.49501993 C 4 2 1 2.656233521411 119.11035915 205.44877808 C 6 4 2 2.645560970179 120.49516946 185.62209510 C 7 6 4 2.595078539166 119.58366911 358.38098535 C 8 7 6 2.630858683506 120.19309662 0.52767299 C 4 2 1 2.609563126485 122.04603739 29.44178367 C 5 2 1 2.608897253621 121.90074447 331.68595396 C 11 5 2 2.615976333724 120.78216998 184.30658382 C 12 11 5 2.630188055801 120.27825526 0.00000000 C 13 12 11 2.594929282471 120.15678291 359.60881602 C 14 13 12 2.648628303183 119.68268282 0.02833802 H 7 6 4 2.040213973783 120.54176284 179.78440024 H 8 7 6 2.045606367744 119.47960000 181.25536363 H 9 8 7 2.046770091978 120.01748326 180.33246122 H 10 4 2 2.047731995823 119.14978574 356.04095756 H 13 12 11 2.045364638294 120.29120818 180.66823387 H 14 13 12 2.038552069556 119.60583201 182.04459057 H 11 5 2 2.047976156700 119.09889760 3.76956145 H 12 11 5 2.046854358280 119.70131804 180.26861996 N 6 4 2 2.602978365396 119.47862073 5.37420498 C 24 6 4 2.722543440505 118.19166926 195.30913984 H 25 24 6 2.040478486151 110.64296140 166.94686834 H 25 24 6 2.056323925743 108.79966048 48.76340459 H 25 24 6 2.058498184942 111.06763345 288.46568089 ************************************************************ * 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 ... 5.717e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31626 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31626 Total number of batches ... 509 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 131.78 (60.73%) Average number of basis functions per batch ... 339.45 (62.51%) Average number of large shells per batch ... 97.60 (74.06%) Average number of large basis fcns per batch ... 244.40 (72.00%) Maximum spatial batch extension ... 18.34, 15.59, 15.99 au Average spatial batch extension ... 0.42, 0.44, 0.46 au Time for grid setup = 0.148 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11670 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11670 Total number of batches ... 197 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 139.04 (64.07%) Average number of basis functions per batch ... 362.58 (66.77%) Average number of large shells per batch ... 104.88 (75.44%) Average number of large basis fcns per batch ... 265.19 (73.14%) Maximum spatial batch extension ... 16.21, 14.17, 14.94 au Average spatial batch extension ... 0.50, 0.57, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14733 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14733 Total number of batches ... 244 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 138.81 (63.97%) Average number of basis functions per batch ... 360.75 (66.44%) Average number of large shells per batch ... 103.41 (74.49%) Average number of large basis fcns per batch ... 260.41 (72.18%) Maximum spatial batch extension ... 13.19, 15.61, 17.94 au Average spatial batch extension ... 0.48, 0.52, 0.61 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27684 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27684 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 132.88 (61.23%) Average number of basis functions per batch ... 342.81 (63.13%) Average number of large shells per batch ... 98.89 (74.43%) Average number of large basis fcns per batch ... 248.09 (72.37%) Maximum spatial batch extension ... 18.16, 14.92, 17.22 au Average spatial batch extension ... 0.44, 0.45, 0.53 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 = 0.535 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 801 GEPOL Volume ... 1614.2834 GEPOL Surface-area ... 821.5518 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 -594.7896539804 0.000000000000 0.00348270 0.00004877 0.0084521 0.012401004 1 -594.7914774879 -0.001823507495 0.00409438 0.00006731 0.0076746 0.011175113 2 -594.7943547984 -0.002877310528 0.00636853 0.00011429 0.0061588 0.009037554 3 -594.7977853782 -0.003430579839 0.01115421 0.00017895 0.0037335 0.005442387 *** 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 -594.79974388 -0.0019584996 0.000263 0.000263 0.000605 0.000009 *** Restarting incremental Fock matrix formation *** 5 -594.79974541 -0.0000015326 0.000117 0.000775 0.000703 0.000008 6 -594.79974488 0.0000005279 0.000169 0.000228 0.000259 0.000003 7 -594.79974592 -0.0000010373 0.000019 0.000212 0.000164 0.000002 8 -594.79974594 -0.0000000157 0.000022 0.000070 0.000027 0.000001 9 -594.79974596 -0.0000000271 0.000012 0.000044 0.000079 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120911 ( 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 ... 120911 Total number of batches ... 1903 Average number of points per batch ... 63 Average number of grid points per atom ... 4318 Average number of shells per batch ... 120.55 (55.55%) Average number of basis functions per batch ... 307.23 (56.58%) Average number of large shells per batch ... 87.87 (72.89%) Average number of large basis fcns per batch ... 216.95 (70.61%) Maximum spatial batch extension ... 21.09, 16.38, 13.79 au Average spatial batch extension ... 0.27, 0.29, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000816874 Integrated number of electrons ... 103.000031390 Previous integrated no of electrons ... 103.012104277 Old exchange energy = -9.718242325 Eh New exchange energy = -9.718184353 Eh Exchange energy change after final integration = 0.000057972 Eh Total energy after final integration = -594.798871118 Eh Final COS-X integration done in = 12.834 sec Total Energy : -594.79887112 Eh -16185.30013 eV Last Energy change ... -1.1086e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760991 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010991 Total SCF time: 0 days 0 hours 1 min 36 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.798871117946 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000098385 0.000219545 -0.000278273 2 C : -0.000142427 -0.002071217 -0.001976223 3 H : -0.000065081 0.001093840 0.000233337 4 C : -0.001175417 0.001870122 -0.000127965 5 C : 0.001442624 0.001601727 0.000031988 6 C : 0.000191859 -0.000267828 0.002163246 7 C : -0.001885755 0.000539324 0.000071605 8 C : 0.000668728 -0.000006385 0.000080436 9 C : -0.000112557 0.001024493 0.000067981 10 C : -0.001651759 -0.000684002 0.000685113 11 C : 0.001394835 -0.001078948 0.000486317 12 C : 0.000374900 0.001009785 -0.000022261 13 C : -0.000641102 0.000025284 0.000193783 14 C : 0.001683050 0.000963962 0.000529489 15 C : -0.000625301 -0.001913781 -0.000334923 16 H : -0.000663288 -0.000121018 -0.000409492 17 H : -0.000249454 0.000064548 0.000153181 18 H : -0.000102667 -0.000083172 -0.000039880 19 H : 0.000076338 0.000194122 -0.000022990 20 H : 0.000203455 -0.000007217 0.000072232 21 H : 0.000803729 -0.000623898 -0.000679120 22 H : -0.000074884 0.000173390 -0.000040208 23 H : 0.000064686 -0.000069632 0.000028400 24 N : 0.000648444 0.002983252 -0.000764622 25 C : -0.000689525 -0.004387908 0.001888107 26 H : 0.001532340 0.000433322 0.000665916 27 H : -0.001405643 0.000070288 -0.000750015 28 H : 0.000141878 -0.000802999 -0.001023101 Difference to translation invariance: : -0.0001596097 0.0001490009 0.0008820600 Norm of the cartesian gradient ... 0.0094307168 RMS gradient ... 0.0010289756 MAX gradient ... 0.0043879076 ------- TIMINGS ------- Total SCF gradient time ... 24.092 sec One electron gradient .... 0.273 sec ( 1.1%) Prescreening matrices .... 0.271 sec ( 1.1%) RI-J Coulomb gradient .... 2.265 sec ( 9.4%) COSX gradient .... 12.896 sec ( 53.5%) XC gradient .... 5.610 sec ( 23.3%) CPCM gradient .... 1.981 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.959 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 .... 28 Number of internal coordinates .... 155 Current Energy .... -594.798871118 Eh Current gradient norm .... 0.009430717 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 .... 0.971463886 Lowest eigenvalues of augmented Hessian: -0.001007121 0.012471586 0.016173565 0.016546888 0.020102201 Length of the computed step .... 0.244154743 The final length of the internal step .... 0.244154743 Converting the step to cartesian space: Initial RMS(Int)= 0.0196109809 Transforming coordinates: Iter 0: RMS(Cart)= 0.0630519951 RMS(Int)= 0.7132939582 Iter 1: RMS(Cart)= 0.0013950266 RMS(Int)= 0.0006291902 Iter 2: RMS(Cart)= 0.0000554291 RMS(Int)= 0.0000264708 Iter 3: RMS(Cart)= 0.0000031875 RMS(Int)= 0.0000020318 Iter 4: RMS(Cart)= 0.0000001780 RMS(Int)= 0.0000000986 Iter 5: RMS(Cart)= 0.0000000111 RMS(Int)= 0.0000000078 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0018317935 0.0000050000 NO RMS gradient 0.0009093108 0.0001000000 NO MAX gradient 0.0047486857 0.0003000000 NO RMS step 0.0196109809 0.0020000000 NO MAX step 0.0767754096 0.0040000000 NO ........................................................ Max(Bonds) 0.0060 Max(Angles) 0.83 Max(Dihed) 4.40 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0897 -0.000318 0.0004 1.0902 2. B(H 2,C 1) 1.1022 -0.000375 0.0010 1.1032 3. B(C 3,C 1) 1.4791 -0.000547 -0.0009 1.4782 4. B(C 4,C 1) 1.4787 -0.000657 -0.0008 1.4779 5. B(C 5,C 3) 1.4056 -0.001702 0.0034 1.4090 6. B(C 6,C 5) 1.4000 -0.002384 0.0039 1.4039 7. B(C 7,C 6) 1.3733 -0.000274 -0.0008 1.3725 8. B(C 8,C 7) 1.3922 0.000082 0.0000 1.3922 9. B(C 9,C 8) 1.3845 0.000940 -0.0012 1.3832 10. B(C 9,C 3) 1.3809 -0.000965 0.0005 1.3814 11. B(C 10,C 4) 1.3806 -0.000935 0.0004 1.3810 12. B(C 11,C 10) 1.3843 0.000959 -0.0013 1.3831 13. B(C 12,C 11) 1.3918 0.000153 -0.0001 1.3918 14. B(C 13,C 12) 1.3732 -0.000188 -0.0009 1.3723 15. B(C 14,C 4) 1.4075 -0.001767 0.0036 1.4111 16. B(C 14,C 13) 1.4016 -0.002187 0.0039 1.4055 17. B(H 15,C 6) 1.0796 -0.000167 -0.0003 1.0793 18. B(H 16,C 7) 1.0825 -0.000165 0.0002 1.0827 19. B(H 17,C 8) 1.0831 -0.000045 0.0000 1.0831 20. B(H 18,C 9) 1.0836 -0.000199 0.0002 1.0838 21. B(H 19,C 12) 1.0824 -0.000164 0.0002 1.0826 22. B(H 20,C 13) 1.0788 -0.000543 0.0002 1.0790 23. B(H 21,C 10) 1.0837 -0.000158 0.0001 1.0839 24. B(H 22,C 11) 1.0831 -0.000032 -0.0000 1.0831 25. B(N 23,C 14) 1.3776 -0.003162 -0.0017 1.3759 26. B(N 23,C 5) 1.3774 -0.003882 -0.0004 1.3770 27. B(C 24,N 23) 1.4407 -0.004749 0.0060 1.4467 28. B(H 25,C 24) 1.0798 -0.001353 0.0006 1.0804 29. B(H 26,C 24) 1.0882 -0.000349 -0.0010 1.0872 30. B(H 27,C 24) 1.0893 -0.001238 0.0010 1.0903 31. A(H 0,C 1,H 2) 105.83 0.000081 -0.34 105.49 32. A(H 0,C 1,C 3) 111.65 0.000467 0.02 111.67 33. A(H 2,C 1,C 3) 107.45 0.000708 -0.34 107.11 34. A(H 0,C 1,C 4) 111.69 0.000602 -0.02 111.67 35. A(H 2,C 1,C 4) 107.34 0.000470 -0.26 107.08 36. A(C 3,C 1,C 4) 112.46 -0.002168 0.83 113.29 37. A(C 5,C 3,C 9) 118.73 -0.000723 0.05 118.78 38. A(C 1,C 3,C 9) 122.05 0.000174 -0.16 121.88 39. A(C 1,C 3,C 5) 119.11 0.000547 0.08 119.19 40. A(C 1,C 4,C 14) 119.25 0.000350 0.13 119.38 41. A(C 1,C 4,C 10) 121.90 0.000301 -0.20 121.70 42. A(C 10,C 4,C 14) 118.75 -0.000651 0.05 118.80 43. A(C 6,C 5,N 23) 120.03 -0.002467 0.07 120.09 44. A(C 3,C 5,N 23) 119.48 0.000396 0.20 119.68 45. A(C 3,C 5,C 6) 120.50 0.002071 -0.30 120.20 46. A(C 7,C 6,H 15) 119.86 0.000967 -0.23 119.63 47. A(C 5,C 6,H 15) 120.54 -0.000508 0.19 120.73 48. A(C 5,C 6,C 7) 119.58 -0.000459 0.04 119.62 49. A(C 8,C 7,H 16) 120.32 0.000565 -0.09 120.23 50. A(C 6,C 7,H 16) 119.48 0.000240 -0.06 119.42 51. A(C 6,C 7,C 8) 120.19 -0.000807 0.15 120.35 52. A(C 9,C 8,H 17) 119.75 -0.000366 0.07 119.81 53. A(C 7,C 8,H 17) 120.02 -0.000121 0.02 120.03 54. A(C 7,C 8,C 9) 120.24 0.000487 -0.08 120.15 55. A(C 8,C 9,H 18) 120.10 0.000218 -0.03 120.07 56. A(C 3,C 9,H 18) 119.15 0.000357 -0.10 119.05 57. A(C 3,C 9,C 8) 120.74 -0.000577 0.13 120.87 58. A(C 11,C 10,H 21) 120.12 0.000270 -0.04 120.07 59. A(C 4,C 10,H 21) 119.10 0.000428 -0.11 118.99 60. A(C 4,C 10,C 11) 120.78 -0.000697 0.15 120.94 61. A(C 12,C 11,H 22) 120.02 -0.000199 0.03 120.05 62. A(C 10,C 11,H 22) 119.70 -0.000394 0.07 119.77 63. A(C 10,C 11,C 12) 120.28 0.000593 -0.10 120.18 64. A(C 11,C 12,H 19) 120.29 0.000503 -0.08 120.21 65. A(C 11,C 12,C 13) 120.16 -0.000780 0.15 120.31 66. A(C 13,C 12,H 19) 119.54 0.000277 -0.07 119.47 67. A(C 12,C 13,C 14) 119.68 -0.000626 0.07 119.75 68. A(C 14,C 13,H 20) 120.68 -0.000695 0.24 120.92 69. A(C 12,C 13,H 20) 119.61 0.001323 -0.32 119.28 70. A(C 4,C 14,C 13) 120.34 0.002159 -0.32 120.02 71. A(C 13,C 14,N 23) 120.44 -0.002656 0.17 120.62 72. A(C 4,C 14,N 23) 119.18 0.000494 0.18 119.36 73. A(C 14,N 23,C 24) 120.60 0.001014 -0.42 120.18 74. A(C 5,N 23,C 24) 118.19 -0.000745 -0.11 118.08 75. A(C 5,N 23,C 14) 121.07 -0.000297 0.63 121.70 76. A(H 26,C 24,H 27) 109.26 0.000265 -0.18 109.08 77. A(H 25,C 24,H 27) 109.26 -0.000386 0.09 109.35 78. A(N 23,C 24,H 27) 111.07 -0.000218 0.03 111.10 79. A(H 25,C 24,H 26) 107.75 -0.001022 0.63 108.37 80. A(N 23,C 24,H 26) 108.80 0.000026 -0.01 108.79 81. A(N 23,C 24,H 25) 110.64 0.001305 -0.54 110.10 82. D(C 5,C 3,C 1,H 2) 89.82 -0.000804 2.14 91.96 83. D(C 9,C 3,C 1,H 2) -86.18 -0.000758 2.93 -83.26 84. D(C 9,C 3,C 1,H 0) 29.44 0.000009 2.33 31.78 85. D(C 5,C 3,C 1,C 4) -28.08 -0.000582 2.17 -25.91 86. D(C 5,C 3,C 1,H 0) -154.55 -0.000036 1.55 -153.00 87. D(C 9,C 3,C 1,C 4) 155.91 -0.000536 2.96 158.87 88. D(C 10,C 4,C 1,H 0) -28.31 -0.000064 -2.27 -30.58 89. D(C 14,C 4,C 1,C 3) 28.82 0.000593 -2.29 26.53 90. D(C 14,C 4,C 1,H 2) -89.15 0.000671 -2.22 -91.37 91. D(C 10,C 4,C 1,H 2) 87.26 0.000633 -2.84 84.43 92. D(C 10,C 4,C 1,C 3) -154.76 0.000555 -2.91 -157.68 93. D(C 14,C 4,C 1,H 0) 155.27 -0.000026 -1.65 153.62 94. D(C 6,C 5,C 3,C 9) 1.76 0.000305 -0.38 1.39 95. D(C 6,C 5,C 3,C 1) -174.38 0.000316 0.39 -173.99 96. D(N 23,C 5,C 3,C 1) 5.37 0.000212 0.06 5.43 97. D(N 23,C 5,C 3,C 9) -178.49 0.000202 -0.70 -179.19 98. D(H 15,C 6,C 5,N 23) 0.03 -0.000183 0.78 0.81 99. D(H 15,C 6,C 5,C 3) 179.78 -0.000280 0.46 180.25 100. D(C 7,C 6,C 5,N 23) 178.63 -0.000174 0.54 179.17 101. D(C 7,C 6,C 5,C 3) -1.62 -0.000271 0.23 -1.39 102. D(H 16,C 7,C 6,H 15) -0.14 0.000099 -0.32 -0.46 103. D(H 16,C 7,C 6,C 5) -178.74 0.000112 -0.09 -178.83 104. D(C 8,C 7,C 6,H 15) 179.13 0.000041 -0.23 178.90 105. D(C 8,C 7,C 6,C 5) 0.53 0.000053 0.00 0.53 106. D(H 17,C 8,C 7,H 16) -0.40 -0.000070 0.09 -0.31 107. D(H 17,C 8,C 7,C 6) -179.67 -0.000008 -0.00 -179.67 108. D(C 9,C 8,C 7,H 16) 179.66 0.000018 0.01 179.67 109. D(C 9,C 8,C 7,C 6) 0.40 0.000079 -0.09 0.31 110. D(H 18,C 9,C 3,C 1) -3.96 -0.000037 -0.53 -4.48 111. D(C 8,C 9,C 3,C 5) -0.83 -0.000122 0.31 -0.53 112. D(C 8,C 9,C 3,C 1) 175.19 -0.000119 -0.48 174.71 113. D(H 18,C 9,C 8,H 17) -1.03 -0.000035 -0.11 -1.14 114. D(H 18,C 9,C 8,C 7) 178.90 -0.000123 -0.03 178.88 115. D(C 3,C 9,C 8,H 17) 179.83 0.000047 -0.16 179.67 116. D(C 3,C 9,C 8,C 7) -0.24 -0.000041 -0.07 -0.31 117. D(H 18,C 9,C 3,C 5) -179.98 -0.000040 0.26 -179.72 118. D(H 21,C 10,C 4,C 14) -179.80 0.000029 -0.21 -180.01 119. D(H 21,C 10,C 4,C 1) 3.77 0.000032 0.40 4.17 120. D(C 11,C 10,C 4,C 14) 0.74 0.000050 -0.13 0.61 121. D(C 11,C 10,C 4,C 1) -175.69 0.000053 0.49 -175.20 122. D(H 22,C 11,C 10,H 21) 0.81 0.000041 0.07 0.88 123. D(H 22,C 11,C 10,C 4) -179.73 0.000021 -0.02 -179.75 124. D(C 12,C 11,C 10,H 21) -179.46 0.000107 -0.00 -179.47 125. D(C 12,C 11,C 10,C 4) -0.00 0.000087 -0.09 -0.10 126. D(H 19,C 12,C 11,H 22) 0.40 0.000006 0.09 0.49 127. D(H 19,C 12,C 11,C 10) -179.33 -0.000060 0.17 -179.17 128. D(C 13,C 12,C 11,H 22) 179.34 -0.000014 0.06 179.39 129. D(C 13,C 12,C 11,C 10) -0.39 -0.000080 0.13 -0.26 130. D(H 20,C 13,C 12,H 19) 0.99 -0.000125 0.49 1.48 131. D(H 20,C 13,C 12,C 11) -177.96 -0.000108 0.52 -177.43 132. D(C 14,C 13,C 12,H 19) 178.98 -0.000086 0.02 179.00 133. D(C 14,C 13,C 12,C 11) 0.03 -0.000069 0.06 0.08 134. D(N 23,C 14,C 13,H 20) 0.94 0.000399 -1.26 -0.32 135. D(C 4,C 14,C 13,H 20) 178.68 0.000314 -0.75 177.93 136. D(C 4,C 14,C 13,C 12) 0.72 0.000233 -0.28 0.44 137. D(N 23,C 14,C 4,C 10) 176.67 -0.000384 0.81 177.48 138. D(N 23,C 14,C 4,C 1) -6.80 -0.000387 0.21 -6.59 139. D(N 23,C 14,C 13,C 12) -177.02 0.000317 -0.79 -177.81 140. D(C 13,C 14,C 4,C 10) -1.10 -0.000229 0.31 -0.79 141. D(C 13,C 14,C 4,C 1) 175.43 -0.000232 -0.29 175.14 142. D(C 24,N 23,C 5,C 3) -164.69 0.000489 -1.34 -166.03 143. D(C 14,N 23,C 5,C 6) -160.75 0.000791 -2.70 -163.46 144. D(C 14,N 23,C 5,C 3) 19.49 0.000883 -2.41 17.08 145. D(C 24,N 23,C 14,C 13) -16.69 -0.000389 1.63 -15.05 146. D(C 24,N 23,C 14,C 4) 165.55 -0.000344 1.15 166.70 147. D(C 5,N 23,C 14,C 13) 159.03 -0.000867 2.76 161.79 148. D(C 5,N 23,C 14,C 4) -18.74 -0.000822 2.28 -16.46 149. D(C 24,N 23,C 5,C 6) 15.06 0.000398 -1.63 13.43 150. D(H 27,C 24,N 23,C 14) 104.30 0.000575 -3.05 101.25 151. D(H 27,C 24,N 23,C 5) -71.53 0.001024 -4.20 -75.73 152. D(H 26,C 24,N 23,C 14) -135.40 0.000785 -3.25 -138.65 153. D(H 26,C 24,N 23,C 5) 48.76 0.001233 -4.40 44.36 154. D(H 25,C 24,N 23,C 14) -17.22 0.000322 -2.81 -20.03 155. D(H 25,C 24,N 23,C 5) 166.95 0.000770 -3.95 162.99 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.084278 -0.844302 0.075527 C 0.011898 0.130569 -0.402856 H -0.003394 -0.070729 -1.487431 C 1.311770 0.763857 -0.095364 C -1.145086 1.000934 -0.105691 C 1.410933 2.169177 -0.111007 C 2.658561 2.791392 0.053267 C 3.777663 2.023543 0.257745 C 3.681578 0.634987 0.291481 C 2.456207 0.018670 0.112402 C -2.405943 0.482774 0.115074 C -3.495402 1.315694 0.294644 C -3.333405 2.697527 0.256880 C -2.092210 3.243903 0.046740 C -0.981067 2.402165 -0.132702 H 2.743427 3.867362 0.046776 H 4.735257 2.507413 0.403013 H 4.567209 0.034219 0.458512 H 2.385842 -1.062842 0.120811 H -4.183421 3.350003 0.410743 H -1.978399 4.316766 0.061945 H -2.535422 -0.593145 0.136257 H -4.475327 0.889085 0.470582 N 0.278622 2.929496 -0.300057 C 0.444282 4.331172 -0.617626 H -0.472997 4.730287 -1.025727 H 1.224890 4.430438 -1.367827 H 0.725151 4.903463 0.266848 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.159262 -1.595499 0.142726 1 C 6.0000 0 12.011 0.022485 0.246741 -0.761287 2 H 1.0000 0 1.008 -0.006414 -0.133658 -2.810836 3 C 6.0000 0 12.011 2.478886 1.443481 -0.180212 4 C 6.0000 0 12.011 -2.163899 1.891491 -0.199727 5 C 6.0000 0 12.011 2.666277 4.099151 -0.209773 6 C 6.0000 0 12.011 5.023952 5.274966 0.100659 7 C 6.0000 0 12.011 7.138749 3.823943 0.487067 8 C 6.0000 0 12.011 6.957174 1.199952 0.550820 9 C 6.0000 0 12.011 4.641559 0.035280 0.212409 10 C 6.0000 0 12.011 -4.546574 0.912311 0.217458 11 C 6.0000 0 12.011 -6.605353 2.486301 0.556797 12 C 6.0000 0 12.011 -6.299223 5.097587 0.485433 13 C 6.0000 0 12.011 -3.953704 6.130089 0.088326 14 C 6.0000 0 12.011 -1.853948 4.539434 -0.250770 15 H 1.0000 0 1.008 5.184326 7.308256 0.088394 16 H 1.0000 0 1.008 8.948339 4.738324 0.761584 17 H 1.0000 0 1.008 8.630774 0.064665 0.866461 18 H 1.0000 0 1.008 4.508589 -2.008481 0.228300 19 H 1.0000 0 1.008 -7.905519 6.330589 0.776192 20 H 1.0000 0 1.008 -3.738632 8.157506 0.117059 21 H 1.0000 0 1.008 -4.791253 -1.120882 0.257488 22 H 1.0000 0 1.008 -8.457142 1.680128 0.889270 23 N 7.0000 0 14.007 0.526519 5.535946 -0.567025 24 C 6.0000 0 12.011 0.839572 8.184728 -1.167144 25 H 1.0000 0 1.008 -0.893835 8.938947 -1.938343 26 H 1.0000 0 1.008 2.314706 8.372315 -2.584819 27 H 1.0000 0 1.008 1.370336 9.266203 0.504270 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.090171432168 0.00000000 0.00000000 H 2 1 0 1.103203144135 105.48660643 0.00000000 C 2 1 3 1.478266227517 111.67786472 243.93534733 C 2 1 3 1.477989996666 111.67324923 116.02044865 C 4 2 1 1.408901098573 119.13638259 207.00395924 C 6 4 2 1.403820053094 120.22227073 185.98523688 C 7 6 4 1.372513169910 119.61159506 358.61868136 C 8 7 6 1.392285674087 120.35044266 0.53555605 C 4 2 1 1.381378951930 121.91634000 31.77090604 C 5 2 1 1.380937049686 121.73018142 329.41899944 C 11 5 2 1.383083995451 120.93044001 184.78246736 C 12 11 5 1.391808864072 120.17855766 359.90204790 C 13 12 11 1.372316122271 120.31246227 359.74126763 C 14 13 12 1.405475669753 119.74541149 0.08421388 H 7 6 4 1.079331885930 120.73216755 180.25763260 H 8 7 6 1.082690532992 119.41439477 181.16728222 H 9 8 7 1.083126579057 120.03194623 180.32894170 H 10 4 2 1.083831220466 119.05690747 355.52505140 H 13 12 11 1.082555349093 120.20870421 180.83186052 H 14 13 12 1.078989745500 119.28303910 182.55582671 H 11 5 2 1.083889177926 118.99009645 4.16182995 H 12 11 5 1.083144005114 119.77110069 180.24939261 N 15 14 13 1.375827817368 120.65234825 182.18456365 C 24 15 14 1.446716088035 120.19158778 344.95459774 H 25 24 15 1.080389158632 110.09719369 339.96947831 H 25 24 15 1.087199975110 108.79281947 221.34483041 H 25 24 15 1.090274775607 111.09941867 101.25139590 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.060125445822 0.00000000 0.00000000 H 2 1 0 2.084751812497 105.48660643 0.00000000 C 2 1 3 2.793518323031 111.67786472 243.93534733 C 2 1 3 2.792996322373 111.67324923 116.02044865 C 4 2 1 2.662437226083 119.13638259 207.00395924 C 6 4 2 2.652835441655 120.22227073 185.98523688 C 7 6 4 2.593674006329 119.61159506 358.61868136 C 8 7 6 2.631038624206 120.35044266 0.53555605 C 4 2 1 2.610427906311 121.91634000 31.77090604 C 5 2 1 2.609592832091 121.73018142 329.41899944 C 11 5 2 2.613649971612 120.93044001 184.78246736 C 12 11 5 2.630137583861 120.17855766 359.90204790 C 13 12 11 2.593301640257 120.31246227 359.74126763 C 14 13 12 2.655964103722 119.74541149 0.08421388 H 7 6 4 2.039641672017 120.73216755 180.25763260 H 8 7 6 2.045988595145 119.41439477 181.16728222 H 9 8 7 2.046812602789 120.03194623 180.32894170 H 10 4 2 2.048144182075 119.05690747 355.52505140 H 13 12 11 2.045733134598 120.20870421 180.83186052 H 14 13 12 2.038995120305 119.28303910 182.55582671 H 11 5 2 2.048253705801 118.99009645 4.16182995 H 12 11 5 2.046845533264 119.77110069 180.24939261 N 15 14 13 2.599937782257 120.65234825 182.18456365 C 24 15 14 2.733897199923 120.19158778 344.95459774 H 25 24 15 2.041639627872 110.09719369 339.96947831 H 25 24 15 2.054510205763 108.79281947 221.34483041 H 25 24 15 2.060320736620 111.09941867 101.25139590 ************************************************************ * 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 ... 5.772e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31640 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31640 Total number of batches ... 509 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 131.17 (60.45%) Average number of basis functions per batch ... 338.00 (62.25%) Average number of large shells per batch ... 97.45 (74.29%) Average number of large basis fcns per batch ... 244.62 (72.37%) Maximum spatial batch extension ... 22.35, 15.66, 17.04 au Average spatial batch extension ... 0.44, 0.43, 0.46 au Time for grid setup = 0.148 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11670 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11670 Total number of batches ... 197 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 139.73 (64.39%) Average number of basis functions per batch ... 364.27 (67.08%) Average number of large shells per batch ... 105.46 (75.47%) Average number of large basis fcns per batch ... 266.46 (73.15%) Maximum spatial batch extension ... 16.21, 14.20, 14.78 au Average spatial batch extension ... 0.50, 0.57, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14732 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14732 Total number of batches ... 244 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 139.41 (64.24%) Average number of basis functions per batch ... 362.03 (66.67%) Average number of large shells per batch ... 104.12 (74.69%) Average number of large basis fcns per batch ... 262.94 (72.63%) Maximum spatial batch extension ... 17.85, 15.55, 16.16 au Average spatial batch extension ... 0.47, 0.50, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27678 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27678 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 988 Average number of shells per batch ... 132.39 (61.01%) Average number of basis functions per batch ... 341.23 (62.84%) Average number of large shells per batch ... 98.72 (74.57%) Average number of large basis fcns per batch ... 248.09 (72.70%) Maximum spatial batch extension ... 22.23, 14.95, 14.53 au Average spatial batch extension ... 0.44, 0.44, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.525 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 808 GEPOL Volume ... 1614.4020 GEPOL Surface-area ... 821.4724 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 -594.7952585843 0.000000000000 0.00183363 0.00002443 0.0059090 0.008397448 1 -594.7961422006 -0.000883616293 0.00286667 0.00004317 0.0053621 0.007581680 2 -594.7975880058 -0.001445805170 0.00471976 0.00007021 0.0043131 0.006071861 3 -594.7992466721 -0.001658666343 0.00751640 0.00010844 0.0026061 0.003644360 *** 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 -594.80018460 -0.0009379276 0.000080 0.000080 0.000123 0.000002 *** Restarting incremental Fock matrix formation *** 5 -594.80018464 -0.0000000451 0.000058 0.000288 0.000170 0.000002 6 -594.80018451 0.0000001328 0.000111 0.000224 0.000061 0.000001 7 -594.80018474 -0.0000002275 0.000010 0.000069 0.000035 0.000001 8 -594.80018474 -0.0000000047 0.000019 0.000046 0.000016 0.000000 9 -594.80018476 -0.0000000207 0.000003 0.000033 0.000016 0.000000 10 -594.80018474 0.0000000282 0.000004 0.000009 0.000004 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120933 ( 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 ... 120933 Total number of batches ... 1905 Average number of points per batch ... 63 Average number of grid points per atom ... 4319 Average number of shells per batch ... 120.19 (55.39%) Average number of basis functions per batch ... 306.56 (56.46%) Average number of large shells per batch ... 87.45 (72.76%) Average number of large basis fcns per batch ... 215.80 (70.39%) Maximum spatial batch extension ... 21.12, 15.28, 14.25 au Average spatial batch extension ... 0.28, 0.29, 0.29 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000677980 Integrated number of electrons ... 103.000047983 Previous integrated no of electrons ... 103.011189594 Old exchange energy = -9.717240416 Eh New exchange energy = -9.717190591 Eh Exchange energy change after final integration = 0.000049825 Eh Total energy after final integration = -594.799456938 Eh Final COS-X integration done in = 12.751 sec Total Energy : -594.79945694 Eh -16185.31607 eV Last Energy change ... -5.9966e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.761043 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.011043 Total SCF time: 0 days 0 hours 1 min 39 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.799456937560 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000034354 0.000123922 -0.000417980 2 C : 0.000017664 -0.001030233 -0.000907435 3 H : 0.000034675 0.001148055 -0.000220282 4 C : -0.000855991 -0.001100162 0.000637089 5 C : 0.000532598 -0.001267480 0.000516160 6 C : -0.001744226 0.000911893 0.001510817 7 C : 0.000752124 0.001646538 -0.000463130 8 C : 0.000033897 -0.000069788 -0.000125721 9 C : -0.000171414 0.000778193 -0.000082162 10 C : -0.001025238 -0.000101138 0.000351575 11 C : 0.000918442 -0.000318640 0.000323098 12 C : 0.000390637 0.000847163 -0.000058717 13 C : 0.000014914 -0.000090354 -0.000081784 14 C : -0.000741884 0.001882333 0.000021547 15 C : 0.002131838 -0.000266342 -0.001091987 16 H : -0.000338087 -0.000321217 -0.000193953 17 H : -0.000125877 0.000043287 0.000144548 18 H : -0.000058204 -0.000103607 0.000085333 19 H : 0.000117990 0.000112127 -0.000071542 20 H : 0.000101631 0.000002487 0.000115114 21 H : 0.000274157 -0.000411455 -0.000101526 22 H : -0.000120066 0.000137805 -0.000101239 23 H : 0.000030052 -0.000050888 0.000083769 24 N : -0.000627655 -0.000293226 0.000532016 25 C : -0.000485044 -0.001712227 0.000436879 26 H : 0.000754266 -0.000010702 0.001041195 27 H : -0.000355652 -0.000033141 -0.000187527 28 H : 0.000348080 -0.000211256 -0.001033887 Difference to translation invariance: : -0.0001620200 0.0002419458 0.0006602709 Norm of the cartesian gradient ... 0.0062559520 RMS gradient ... 0.0006825803 MAX gradient ... 0.0021318385 ------- TIMINGS ------- Total SCF gradient time ... 23.986 sec One electron gradient .... 0.279 sec ( 1.2%) Prescreening matrices .... 0.266 sec ( 1.1%) RI-J Coulomb gradient .... 2.258 sec ( 9.4%) COSX gradient .... 12.829 sec ( 53.5%) XC gradient .... 5.498 sec ( 22.9%) CPCM gradient .... 2.017 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.994 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 .... 28 Number of internal coordinates .... 155 Current Energy .... -594.799456938 Eh Current gradient norm .... 0.006255952 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 .... 0.949642225 Lowest eigenvalues of augmented Hessian: -0.000864407 0.006541468 0.016232150 0.016618639 0.020098559 Length of the computed step .... 0.329951958 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000864 iter: 1 x= -0.001452 g= 32.110849 f(x)= 0.018868 iter: 2 x= -0.001541 g= 24.964188 f(x)= 0.002217 iter: 3 x= -0.001542 g= 24.075094 f(x)= 0.000040 iter: 4 x= -0.001542 g= 24.058949 f(x)= 0.000000 iter: 5 x= -0.001542 g= 24.058943 f(x)= 0.000000 The output lambda is .... -0.001542 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0240965799 Transforming coordinates: Iter 0: RMS(Cart)= 0.0660017734 RMS(Int)= 0.5051597484 Iter 1: RMS(Cart)= 0.0018135563 RMS(Int)= 0.0009770529 Iter 2: RMS(Cart)= 0.0001093526 RMS(Int)= 0.0000565307 Iter 3: RMS(Cart)= 0.0000079953 RMS(Int)= 0.0000053739 Iter 4: RMS(Cart)= 0.0000005931 RMS(Int)= 0.0000003288 Iter 5: RMS(Cart)= 0.0000000463 RMS(Int)= 0.0000000323 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005858196 0.0000050000 NO RMS gradient 0.0005738271 0.0001000000 NO MAX gradient 0.0030859326 0.0003000000 NO RMS step 0.0240965799 0.0020000000 NO MAX step 0.0832018426 0.0040000000 NO ........................................................ Max(Bonds) 0.0057 Max(Angles) 0.94 Max(Dihed) 4.77 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0902 -0.000292 0.0008 1.0910 2. B(H 2,C 1) 1.1032 0.000019 0.0005 1.1037 3. B(C 3,C 1) 1.4783 -0.000473 -0.0002 1.4781 4. B(C 4,C 1) 1.4780 -0.000453 -0.0002 1.4778 5. B(C 5,C 3) 1.4089 0.000326 0.0017 1.4106 6. B(C 6,C 5) 1.4038 0.000267 0.0019 1.4057 7. B(C 7,C 6) 1.3725 -0.000465 -0.0003 1.3722 8. B(C 8,C 7) 1.3923 0.000113 -0.0001 1.3922 9. B(C 9,C 8) 1.3833 0.000629 -0.0015 1.3818 10. B(C 9,C 3) 1.3814 -0.000833 0.0011 1.3825 11. B(C 10,C 4) 1.3809 -0.000827 0.0010 1.3820 12. B(C 11,C 10) 1.3831 0.000604 -0.0015 1.3816 13. B(C 12,C 11) 1.3918 -0.000003 0.0001 1.3919 14. B(C 13,C 12) 1.3723 -0.000557 -0.0002 1.3721 15. B(C 14,C 4) 1.4111 0.000445 0.0017 1.4127 16. B(C 14,C 13) 1.4055 0.000557 0.0016 1.4071 17. B(H 15,C 6) 1.0793 -0.000348 0.0004 1.0797 18. B(H 16,C 7) 1.0827 -0.000071 0.0002 1.0829 19. B(H 17,C 8) 1.0831 0.000026 -0.0001 1.0830 20. B(H 18,C 9) 1.0838 -0.000118 0.0003 1.0841 21. B(H 19,C 12) 1.0826 -0.000077 0.0002 1.0828 22. B(H 20,C 13) 1.0790 -0.000394 0.0006 1.0796 23. B(H 21,C 10) 1.0839 -0.000113 0.0003 1.0842 24. B(H 22,C 11) 1.0831 0.000003 -0.0000 1.0831 25. B(N 23,C 14) 1.3758 -0.003037 0.0015 1.3773 26. B(N 23,C 5) 1.3769 -0.003086 0.0022 1.3791 27. B(C 24,N 23) 1.4467 -0.001943 0.0057 1.4525 28. B(H 25,C 24) 1.0804 -0.001025 0.0018 1.0822 29. B(H 26,C 24) 1.0872 -0.000102 -0.0011 1.0861 30. B(H 27,C 24) 1.0903 -0.000901 0.0020 1.0923 31. A(H 0,C 1,H 2) 105.49 0.000202 -0.50 104.99 32. A(H 0,C 1,C 3) 111.68 0.000293 -0.15 111.53 33. A(H 2,C 1,C 3) 107.15 0.000171 -0.15 107.00 34. A(H 0,C 1,C 4) 111.67 0.000389 -0.20 111.47 35. A(H 2,C 1,C 4) 107.11 0.000025 -0.06 107.06 36. A(C 3,C 1,C 4) 113.22 -0.001010 0.94 114.16 37. A(C 5,C 3,C 9) 118.78 -0.000684 0.12 118.90 38. A(C 1,C 3,C 9) 121.92 0.000744 -0.36 121.55 39. A(C 1,C 3,C 5) 119.14 -0.000080 0.21 119.34 40. A(C 1,C 4,C 14) 119.34 -0.000083 0.24 119.57 41. A(C 1,C 4,C 10) 121.73 0.000749 -0.38 121.35 42. A(C 10,C 4,C 14) 118.80 -0.000678 0.12 118.92 43. A(C 6,C 5,N 23) 120.14 -0.001443 0.14 120.28 44. A(C 3,C 5,N 23) 119.63 0.000260 0.17 119.80 45. A(C 3,C 5,C 6) 120.22 0.001179 -0.37 119.85 46. A(C 7,C 6,H 15) 119.64 0.000703 -0.30 119.34 47. A(C 5,C 6,H 15) 120.73 0.000005 0.13 120.86 48. A(C 5,C 6,C 7) 119.61 -0.000710 0.16 119.77 49. A(C 8,C 7,H 16) 120.23 0.000212 -0.08 120.15 50. A(C 6,C 7,H 16) 119.41 0.000037 -0.05 119.37 51. A(C 6,C 7,C 8) 120.35 -0.000250 0.13 120.48 52. A(C 9,C 8,H 17) 119.81 -0.000454 0.13 119.95 53. A(C 7,C 8,H 17) 120.03 -0.000241 0.05 120.08 54. A(C 7,C 8,C 9) 120.16 0.000695 -0.19 119.97 55. A(C 8,C 9,H 18) 120.07 0.000004 -0.01 120.06 56. A(C 3,C 9,H 18) 119.06 0.000232 -0.13 118.93 57. A(C 3,C 9,C 8) 120.87 -0.000237 0.14 121.01 58. A(C 11,C 10,H 21) 120.08 0.000020 -0.03 120.05 59. A(C 4,C 10,H 21) 118.99 0.000236 -0.14 118.85 60. A(C 4,C 10,C 11) 120.93 -0.000257 0.16 121.09 61. A(C 12,C 11,H 22) 120.05 -0.000320 0.08 120.13 62. A(C 10,C 11,H 22) 119.77 -0.000465 0.13 119.91 63. A(C 10,C 11,C 12) 120.18 0.000785 -0.21 119.97 64. A(C 11,C 12,H 19) 120.21 0.000156 -0.07 120.14 65. A(C 11,C 12,C 13) 120.31 -0.000222 0.13 120.44 66. A(C 13,C 12,H 19) 119.47 0.000066 -0.06 119.41 67. A(C 12,C 13,C 14) 119.75 -0.000726 0.17 119.92 68. A(C 14,C 13,H 20) 120.92 0.000020 0.16 121.09 69. A(C 12,C 13,H 20) 119.28 0.000701 -0.35 118.93 70. A(C 4,C 14,C 13) 120.03 0.001096 -0.38 119.65 71. A(C 13,C 14,N 23) 120.65 -0.001284 0.21 120.86 72. A(C 4,C 14,N 23) 119.30 0.000190 0.17 119.47 73. A(C 14,N 23,C 24) 120.19 0.000638 -0.53 119.66 74. A(C 5,N 23,C 24) 118.10 -0.001040 0.02 118.12 75. A(C 5,N 23,C 14) 121.64 0.000403 0.43 122.07 76. A(H 26,C 24,H 27) 109.08 -0.000266 0.00 109.08 77. A(H 25,C 24,H 27) 109.34 -0.000349 0.16 109.51 78. A(N 23,C 24,H 27) 111.10 0.000549 -0.14 110.96 79. A(H 25,C 24,H 26) 108.37 -0.000016 0.42 108.80 80. A(N 23,C 24,H 26) 108.79 -0.000157 0.04 108.83 81. A(N 23,C 24,H 25) 110.10 0.000223 -0.46 109.64 82. D(C 5,C 3,C 1,H 2) 91.96 -0.000795 3.55 95.51 83. D(C 9,C 3,C 1,H 2) -83.28 -0.000474 3.15 -80.13 84. D(C 9,C 3,C 1,H 0) 31.77 0.000022 2.38 34.15 85. D(C 5,C 3,C 1,C 4) -25.91 -0.000355 3.16 -22.75 86. D(C 5,C 3,C 1,H 0) -153.00 -0.000300 2.78 -150.21 87. D(C 9,C 3,C 1,C 4) 158.85 -0.000034 2.76 161.61 88. D(C 10,C 4,C 1,H 0) -30.58 0.000050 -2.74 -33.32 89. D(C 14,C 4,C 1,C 3) 26.53 0.000371 -3.24 23.29 90. D(C 14,C 4,C 1,H 2) -91.36 0.000726 -3.57 -94.94 91. D(C 10,C 4,C 1,H 2) 84.44 0.000511 -3.48 80.96 92. D(C 10,C 4,C 1,C 3) -157.67 0.000156 -3.15 -160.82 93. D(C 14,C 4,C 1,H 0) 153.61 0.000265 -2.83 150.78 94. D(C 6,C 5,C 3,C 9) 1.37 0.000344 -1.01 0.36 95. D(C 6,C 5,C 3,C 1) -174.01 0.000588 -1.39 -175.41 96. D(N 23,C 5,C 3,C 1) 5.42 0.000210 -0.62 4.80 97. D(N 23,C 5,C 3,C 9) -179.20 -0.000034 -0.23 -179.43 98. D(H 15,C 6,C 5,N 23) 0.83 0.000082 0.22 1.04 99. D(H 15,C 6,C 5,C 3) -179.74 -0.000288 1.01 -178.74 100. D(C 7,C 6,C 5,N 23) 179.19 0.000014 0.20 179.39 101. D(C 7,C 6,C 5,C 3) -1.38 -0.000356 0.99 -0.39 102. D(H 16,C 7,C 6,H 15) -0.45 0.000083 -0.44 -0.90 103. D(H 16,C 7,C 6,C 5) -178.83 0.000161 -0.44 -179.27 104. D(C 8,C 7,C 6,H 15) 178.91 0.000039 -0.33 178.59 105. D(C 8,C 7,C 6,C 5) 0.54 0.000117 -0.32 0.22 106. D(H 17,C 8,C 7,H 16) -0.31 -0.000043 0.12 -0.19 107. D(H 17,C 8,C 7,C 6) -179.67 0.000003 0.00 -179.67 108. D(C 9,C 8,C 7,H 16) 179.67 0.000064 -0.20 179.47 109. D(C 9,C 8,C 7,C 6) 0.31 0.000110 -0.32 -0.01 110. D(H 18,C 9,C 3,C 1) -4.47 -0.000258 0.42 -4.06 111. D(C 8,C 9,C 3,C 5) -0.52 -0.000096 0.36 -0.16 112. D(C 8,C 9,C 3,C 1) 174.73 -0.000389 0.77 175.50 113. D(H 18,C 9,C 8,H 17) -1.14 -0.000144 0.33 -0.81 114. D(H 18,C 9,C 8,C 7) 178.88 -0.000251 0.65 179.53 115. D(C 3,C 9,C 8,H 17) 179.67 -0.000014 -0.03 179.64 116. D(C 3,C 9,C 8,C 7) -0.31 -0.000121 0.29 -0.02 117. D(H 18,C 9,C 3,C 5) -179.72 0.000035 0.01 -179.72 118. D(H 21,C 10,C 4,C 14) 179.99 -0.000064 0.08 180.06 119. D(H 21,C 10,C 4,C 1) 4.16 0.000126 -0.02 4.14 120. D(C 11,C 10,C 4,C 14) 0.61 -0.000018 0.04 0.65 121. D(C 11,C 10,C 4,C 1) -175.22 0.000172 -0.06 -175.28 122. D(H 22,C 11,C 10,H 21) 0.88 0.000110 -0.25 0.63 123. D(H 22,C 11,C 10,C 4) -179.75 0.000065 -0.21 -179.96 124. D(C 12,C 11,C 10,H 21) -179.47 0.000157 -0.37 -179.84 125. D(C 12,C 11,C 10,C 4) -0.10 0.000112 -0.33 -0.42 126. D(H 19,C 12,C 11,H 22) 0.48 0.000038 -0.04 0.44 127. D(H 19,C 12,C 11,C 10) -179.17 -0.000008 0.08 -179.09 128. D(C 13,C 12,C 11,H 22) 179.39 -0.000013 0.07 179.46 129. D(C 13,C 12,C 11,C 10) -0.26 -0.000059 0.19 -0.07 130. D(H 20,C 13,C 12,H 19) 1.47 -0.000023 0.35 1.82 131. D(H 20,C 13,C 12,C 11) -177.44 0.000026 0.24 -177.21 132. D(C 14,C 13,C 12,H 19) 179.00 -0.000145 0.35 179.35 133. D(C 14,C 13,C 12,C 11) 0.08 -0.000095 0.24 0.32 134. D(N 23,C 14,C 13,H 20) -0.33 0.000034 -0.86 -1.19 135. D(C 4,C 14,C 13,H 20) 177.92 0.000092 -0.55 177.37 136. D(C 4,C 14,C 13,C 12) 0.44 0.000198 -0.54 -0.10 137. D(N 23,C 14,C 4,C 10) 177.50 -0.000113 0.70 178.20 138. D(N 23,C 14,C 4,C 1) -6.57 -0.000262 0.78 -5.79 139. D(N 23,C 14,C 13,C 12) -177.82 0.000140 -0.84 -178.66 140. D(C 13,C 14,C 4,C 10) -0.78 -0.000144 0.40 -0.38 141. D(C 13,C 14,C 4,C 1) 175.15 -0.000293 0.48 175.63 142. D(C 24,N 23,C 5,C 3) -166.01 0.000464 -2.36 -168.37 143. D(C 14,N 23,C 5,C 6) -163.51 0.000064 -1.47 -164.98 144. D(C 14,N 23,C 5,C 3) 17.06 0.000427 -2.26 14.80 145. D(C 24,N 23,C 14,C 13) -15.05 -0.000306 2.55 -12.50 146. D(C 24,N 23,C 14,C 4) 166.69 -0.000379 2.25 168.95 147. D(C 5,N 23,C 14,C 13) 161.82 -0.000319 2.46 164.29 148. D(C 5,N 23,C 14,C 4) -16.44 -0.000393 2.17 -14.27 149. D(C 24,N 23,C 5,C 6) 13.42 0.000101 -1.58 11.85 150. D(H 27,C 24,N 23,C 14) 101.25 0.000614 -4.71 96.54 151. D(H 27,C 24,N 23,C 5) -75.73 0.000584 -4.59 -80.32 152. D(H 26,C 24,N 23,C 14) -138.66 0.000522 -4.77 -143.42 153. D(H 26,C 24,N 23,C 5) 44.37 0.000493 -4.65 39.72 154. D(H 25,C 24,N 23,C 14) -20.03 0.000540 -4.50 -24.53 155. D(H 25,C 24,N 23,C 5) 162.99 0.000510 -4.38 158.61 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.081946 -0.823877 0.192961 C 0.010931 0.124662 -0.338034 H -0.014993 -0.143928 -1.408246 C 1.319232 0.763661 -0.083876 C -1.149011 1.004031 -0.082913 C 1.417870 2.170287 -0.114695 C 2.672607 2.787341 0.029118 C 3.794194 2.016808 0.206808 C 3.699085 0.628119 0.241239 C 2.468445 0.016638 0.096104 C -2.415444 0.486938 0.113306 C -3.510706 1.317136 0.255252 C -3.346479 2.698655 0.210366 C -2.101305 3.245276 0.027032 C -0.981948 2.406211 -0.123753 H 2.764338 3.863156 0.028266 H 4.755984 2.499232 0.328815 H 4.587783 0.026566 0.387221 H 2.393592 -1.064740 0.115136 H -4.200677 3.352052 0.336082 H -1.994973 4.319517 0.041685 H -2.542046 -0.589316 0.145466 H -4.494689 0.891388 0.408920 N 0.280956 2.932974 -0.281500 C 0.440356 4.348553 -0.564983 H -0.458651 4.729482 -1.031647 H 1.272332 4.477211 -1.251216 H 0.642104 4.909849 0.350044 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.154856 -1.556902 0.364644 1 C 6.0000 0 12.011 0.020657 0.235578 -0.638792 2 H 1.0000 0 1.008 -0.028332 -0.271984 -2.661200 3 C 6.0000 0 12.011 2.492988 1.443109 -0.158503 4 C 6.0000 0 12.011 -2.171317 1.897343 -0.156683 5 C 6.0000 0 12.011 2.679387 4.101248 -0.216741 6 C 6.0000 0 12.011 5.050496 5.267311 0.055025 7 C 6.0000 0 12.011 7.169988 3.811214 0.390811 8 C 6.0000 0 12.011 6.990257 1.186972 0.455875 9 C 6.0000 0 12.011 4.664686 0.031441 0.181610 10 C 6.0000 0 12.011 -4.564528 0.920179 0.214118 11 C 6.0000 0 12.011 -6.634273 2.489027 0.482357 12 C 6.0000 0 12.011 -6.323929 5.099719 0.397534 13 C 6.0000 0 12.011 -3.970891 6.132682 0.051083 14 C 6.0000 0 12.011 -1.855613 4.547079 -0.233859 15 H 1.0000 0 1.008 5.223842 7.300308 0.053416 16 H 1.0000 0 1.008 8.987508 4.722864 0.621370 17 H 1.0000 0 1.008 8.669654 0.050203 0.731742 18 H 1.0000 0 1.008 4.523233 -2.012066 0.217576 19 H 1.0000 0 1.008 -7.938129 6.334461 0.635103 20 H 1.0000 0 1.008 -3.769953 8.162704 0.078773 21 H 1.0000 0 1.008 -4.803772 -1.113646 0.274891 22 H 1.0000 0 1.008 -8.493732 1.684478 0.772747 23 N 7.0000 0 14.007 0.530929 5.542517 -0.531957 24 C 6.0000 0 12.011 0.832152 8.217574 -1.067663 25 H 1.0000 0 1.008 -0.866724 8.937426 -1.949530 26 H 1.0000 0 1.008 2.404359 8.460703 -2.364455 27 H 1.0000 0 1.008 1.213401 9.278270 0.661487 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091013062295 0.00000000 0.00000000 H 2 1 0 1.103706260804 104.97252962 0.00000000 C 2 1 3 1.478028094856 111.56376679 244.43583104 C 2 1 3 1.477782729424 111.50048545 115.60646836 C 4 2 1 1.410417043880 119.29568235 209.79916926 C 6 4 2 1.405632520685 119.86772097 184.59009641 C 7 6 4 1.372316747021 119.75689024 359.61234946 C 8 7 6 1.392367799189 120.48910563 0.21495072 C 9 8 7 1.381827121371 119.97246767 0.00000000 C 5 2 1 1.381933225825 121.41081687 326.66934977 C 11 5 2 1.381657401095 121.07866037 184.71497394 C 12 11 5 1.391969521097 119.96833417 359.57151694 C 13 12 11 1.372175093169 120.44695638 359.93286857 C 14 13 12 1.407027199214 119.91244639 0.32629531 H 7 6 4 1.079719410979 120.87432227 181.26274089 H 8 7 6 1.082893685451 119.36316311 180.72897742 H 9 8 7 1.083033315405 120.08258752 180.33268663 H 10 9 8 1.084132015943 120.06872726 179.53595934 H 13 12 11 1.082767870325 120.13904891 180.91505301 H 14 13 12 1.079590429992 118.94374422 182.79701439 H 11 5 2 1.084151455142 118.86075205 4.13503244 H 12 11 5 1.083096682599 119.90462729 180.04164131 N 15 14 13 1.377421235381 120.90547607 181.33938526 C 24 15 14 1.452458608858 119.71525652 347.51746463 H 25 24 15 1.082171671943 109.63710809 335.48639985 H 25 24 15 1.086118234858 108.83418846 216.59471932 H 25 24 15 1.092258569093 110.95305419 96.56103067 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.061715896268 0.00000000 0.00000000 H 2 1 0 2.085702565214 104.97252962 0.00000000 C 2 1 3 2.793068317519 111.56376679 244.43583104 C 2 1 3 2.792604644050 111.50048545 115.60646836 C 4 2 1 2.665301947547 119.29568235 209.79916926 C 6 4 2 2.656260509028 119.86772097 184.59009641 C 7 6 4 2.593302820864 119.75689024 359.61234946 C 8 7 6 2.631193818158 120.48910563 0.21495072 C 9 8 7 2.611274823816 119.97246767 0.00000000 C 5 2 1 2.611475332175 121.41081687 326.66934977 C 11 5 2 2.610954098976 121.07866037 184.71497394 C 12 11 5 2.630441181638 119.96833417 359.57151694 C 13 12 11 2.593035133877 120.44695638 359.93286857 C 14 13 12 2.658896069492 119.91244639 0.32629531 H 7 6 4 2.040373988229 120.87432227 181.26274089 H 8 7 6 2.046372497654 119.36316311 180.72897742 H 9 8 7 2.046636360029 120.08258752 180.33268663 H 10 9 8 2.048712603148 120.06872726 179.53595934 H 13 12 11 2.046134741523 120.13904891 180.91505301 H 14 13 12 2.040130249487 118.94374422 182.79701439 H 11 5 2 2.048749337910 118.86075205 4.13503244 H 12 11 5 2.046756106671 119.90462729 180.04164131 N 15 14 13 2.602948905918 120.90547607 181.33938526 C 24 15 14 2.744748991597 119.71525652 347.51746463 H 25 24 15 2.045008089860 109.63710809 335.48639985 H 25 24 15 2.052466012940 108.83418846 216.59471932 H 25 24 15 2.064069563014 110.95305419 96.56103067 ************************************************************ * 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 ... 5.769e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31631 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31631 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 131.06 (60.40%) Average number of basis functions per batch ... 337.58 (62.17%) Average number of large shells per batch ... 97.52 (74.41%) Average number of large basis fcns per batch ... 244.42 (72.40%) Maximum spatial batch extension ... 20.61, 15.68, 15.06 au Average spatial batch extension ... 0.42, 0.42, 0.48 au Time for grid setup = 0.148 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11686 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11686 Total number of batches ... 197 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 140.12 (64.57%) Average number of basis functions per batch ... 365.81 (67.37%) Average number of large shells per batch ... 105.62 (75.38%) Average number of large basis fcns per batch ... 267.92 (73.24%) Maximum spatial batch extension ... 15.12, 14.25, 14.39 au Average spatial batch extension ... 0.50, 0.56, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14737 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14737 Total number of batches ... 243 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 138.34 (63.75%) Average number of basis functions per batch ... 358.84 (66.09%) Average number of large shells per batch ... 103.56 (74.86%) Average number of large basis fcns per batch ... 261.06 (72.75%) Maximum spatial batch extension ... 13.62, 15.60, 15.83 au Average spatial batch extension ... 0.44, 0.53, 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27689 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27689 Total number of batches ... 446 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.07 (60.40%) Average number of basis functions per batch ... 337.60 (62.17%) Average number of large shells per batch ... 97.32 (74.25%) Average number of large basis fcns per batch ... 244.26 (72.35%) Maximum spatial batch extension ... 19.90, 15.00, 14.80 au Average spatial batch extension ... 0.42, 0.44, 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 = 0.526 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 813 GEPOL Volume ... 1615.2051 GEPOL Surface-area ... 821.7515 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 -594.7954109427 0.000000000000 0.00313669 0.00002979 0.0047559 0.008391509 1 -594.7962979237 -0.000886981015 0.00245746 0.00004158 0.0043111 0.007576850 2 -594.7977465067 -0.001448583020 0.00405213 0.00006672 0.0034778 0.006067135 3 -594.7994059532 -0.001659446455 0.00650157 0.00010172 0.0020986 0.003642236 *** 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 -594.80034424 -0.0009382823 0.000067 0.000067 0.000242 0.000002 *** Restarting incremental Fock matrix formation *** 5 -594.80034431 -0.0000000715 0.000041 0.000506 0.000552 0.000004 6 -594.80034414 0.0000001664 0.000068 0.000142 0.000051 0.000001 7 -594.80034442 -0.0000002834 0.000018 0.000095 0.000087 0.000001 8 -594.80034441 0.0000000155 0.000030 0.000058 0.000020 0.000000 9 -594.80034444 -0.0000000356 0.000003 0.000020 0.000018 0.000000 10 -594.80034445 -0.0000000101 0.000003 0.000016 0.000007 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120945 ( 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 ... 120945 Total number of batches ... 1903 Average number of points per batch ... 63 Average number of grid points per atom ... 4319 Average number of shells per batch ... 120.12 (55.36%) Average number of basis functions per batch ... 306.06 (56.37%) Average number of large shells per batch ... 87.46 (72.81%) Average number of large basis fcns per batch ... 215.77 (70.50%) Maximum spatial batch extension ... 20.11, 15.69, 16.61 au Average spatial batch extension ... 0.28, 0.30, 0.30 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000468102 Integrated number of electrons ... 103.000001844 Previous integrated no of electrons ... 103.009837028 Old exchange energy = -9.716001082 Eh New exchange energy = -9.715959633 Eh Exchange energy change after final integration = 0.000041448 Eh Total energy after final integration = -594.799834894 Eh Final COS-X integration done in = 12.665 sec Total Energy : -594.79983489 Eh -16185.32635 eV Last Energy change ... 1.0089e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760969 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010969 Total SCF time: 0 days 0 hours 1 min 39 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.799834894292 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000100269 -0.000127313 -0.000523750 2 C : 0.000031832 0.000329396 0.000593988 3 H : 0.000179564 0.000980160 -0.000466760 4 C : 0.000282892 -0.002405420 0.000756127 5 C : -0.000790055 -0.002479833 0.000604287 6 C : -0.001345669 0.001027227 0.000018337 7 C : 0.001557606 0.001288891 -0.000217851 8 C : -0.000325418 -0.000285310 -0.000058172 9 C : -0.000019365 0.000217510 -0.000139210 10 C : -0.000128638 0.000410023 0.000119904 11 C : 0.000188159 0.000441768 0.000269639 12 C : 0.000109214 0.000343415 -0.000092808 13 C : 0.000296513 -0.000220462 -0.000154286 14 C : -0.001607322 0.001130746 -0.000154961 15 C : 0.002117241 0.000893000 -0.001249199 16 H : -0.000138191 -0.000048353 -0.000145936 17 H : 0.000056747 -0.000032845 -0.000002077 18 H : -0.000035729 -0.000050506 0.000166043 19 H : 0.000136577 -0.000041100 -0.000010820 20 H : -0.000070256 -0.000008700 0.000039763 21 H : -0.000162759 -0.000002713 0.000298093 22 H : -0.000154952 0.000025808 -0.000036903 23 H : -0.000003777 -0.000021483 0.000081024 24 N : -0.001023050 -0.002130868 0.000444713 25 C : -0.000214835 0.000946368 -0.000750357 26 H : -0.000345427 -0.000147139 0.000866917 27 H : 0.000541057 -0.000220106 0.000297869 28 H : 0.000606378 0.000522594 -0.000075087 Difference to translation invariance: : -0.0003619333 0.0003347563 0.0004785256 Norm of the cartesian gradient ... 0.0066219216 RMS gradient ... 0.0007225109 MAX gradient ... 0.0024798331 ------- TIMINGS ------- Total SCF gradient time ... 23.898 sec One electron gradient .... 0.279 sec ( 1.2%) Prescreening matrices .... 0.264 sec ( 1.1%) RI-J Coulomb gradient .... 2.254 sec ( 9.4%) COSX gradient .... 12.731 sec ( 53.3%) XC gradient .... 5.348 sec ( 22.4%) CPCM gradient .... 2.025 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.023 sec ( 0.1%) Potential .... 2.002 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 .... 28 Number of internal coordinates .... 155 Current Energy .... -594.799834894 Eh Current gradient norm .... 0.006621922 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 .... 0.974819006 Lowest eigenvalues of augmented Hessian: -0.000330817 0.004637385 0.016508552 0.016677771 0.020128680 Length of the computed step .... 0.228757897 The final length of the internal step .... 0.228757897 Converting the step to cartesian space: Initial RMS(Int)= 0.0183742765 Transforming coordinates: Iter 0: RMS(Cart)= 0.0396130959 RMS(Int)= 0.8734077241 Iter 1: RMS(Cart)= 0.0009218444 RMS(Int)= 0.0005591287 Iter 2: RMS(Cart)= 0.0000454434 RMS(Int)= 0.0000252196 Iter 3: RMS(Cart)= 0.0000025346 RMS(Int)= 0.0000017704 Iter 4: RMS(Cart)= 0.0000001437 RMS(Int)= 0.0000000816 Iter 5: RMS(Cart)= 0.0000000084 RMS(Int)= 0.0000000060 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003779567 0.0000050000 NO RMS gradient 0.0003839680 0.0001000000 NO MAX gradient 0.0017201586 0.0003000000 NO RMS step 0.0183742765 0.0020000000 NO MAX step 0.0637631196 0.0040000000 NO ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.43 Max(Dihed) 3.65 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0910 -0.000126 0.0006 1.0916 2. B(H 2,C 1) 1.1037 0.000216 -0.0001 1.1036 3. B(C 3,C 1) 1.4780 0.000106 -0.0001 1.4780 4. B(C 4,C 1) 1.4778 0.000174 -0.0002 1.4776 5. B(C 5,C 3) 1.4104 0.001217 -0.0003 1.4101 6. B(C 6,C 5) 1.4056 0.001359 -0.0003 1.4054 7. B(C 7,C 6) 1.3723 -0.000076 -0.0002 1.3721 8. B(C 8,C 7) 1.3924 0.000005 0.0001 1.3924 9. B(C 9,C 8) 1.3818 0.000102 -0.0008 1.3810 10. B(C 9,C 3) 1.3824 -0.000202 0.0007 1.3831 11. B(C 10,C 4) 1.3819 -0.000256 0.0007 1.3827 12. B(C 11,C 10) 1.3817 0.000030 -0.0007 1.3810 13. B(C 12,C 11) 1.3920 -0.000209 0.0003 1.3923 14. B(C 13,C 12) 1.3722 -0.000319 0.0001 1.3723 15. B(C 14,C 4) 1.4127 0.001546 -0.0006 1.4120 16. B(C 14,C 13) 1.4070 0.001720 -0.0008 1.4063 17. B(H 15,C 6) 1.0797 -0.000066 0.0002 1.0799 18. B(H 16,C 7) 1.0829 0.000043 0.0000 1.0829 19. B(H 17,C 8) 1.0830 0.000034 -0.0001 1.0829 20. B(H 18,C 9) 1.0841 0.000037 0.0001 1.0842 21. B(H 19,C 12) 1.0828 0.000034 0.0000 1.0828 22. B(H 20,C 13) 1.0796 -0.000029 0.0002 1.0798 23. B(H 21,C 10) 1.0842 0.000004 0.0001 1.0843 24. B(H 22,C 11) 1.0831 0.000015 -0.0000 1.0831 25. B(N 23,C 14) 1.3774 -0.000770 0.0009 1.3783 26. B(N 23,C 5) 1.3792 -0.000567 0.0010 1.3801 27. B(C 24,N 23) 1.4525 0.001044 0.0013 1.4537 28. B(H 25,C 24) 1.0822 -0.000136 0.0010 1.0831 29. B(H 26,C 24) 1.0861 0.000228 -0.0011 1.0851 30. B(H 27,C 24) 1.0923 0.000281 0.0002 1.0924 31. A(H 0,C 1,H 2) 104.97 0.000272 -0.37 104.60 32. A(H 0,C 1,C 3) 111.56 -0.000028 -0.24 111.32 33. A(H 2,C 1,C 3) 107.02 -0.000472 0.19 107.21 34. A(H 0,C 1,C 4) 111.50 -0.000126 -0.23 111.27 35. A(H 2,C 1,C 4) 107.08 -0.000333 0.18 107.26 36. A(C 3,C 1,C 4) 114.07 0.000623 0.43 114.50 37. A(C 5,C 3,C 9) 118.92 -0.000296 0.09 119.01 38. A(C 1,C 3,C 9) 121.64 0.000996 -0.36 121.28 39. A(C 1,C 3,C 5) 119.30 -0.000716 0.31 119.60 40. A(C 1,C 4,C 14) 119.53 -0.000508 0.27 119.80 41. A(C 1,C 4,C 10) 121.41 0.000807 -0.34 121.07 42. A(C 10,C 4,C 14) 118.94 -0.000308 0.08 119.02 43. A(C 6,C 5,N 23) 120.36 -0.000263 0.15 120.51 44. A(C 3,C 5,N 23) 119.77 0.000159 0.05 119.82 45. A(C 3,C 5,C 6) 119.87 0.000104 -0.20 119.67 46. A(C 7,C 6,H 15) 119.35 0.000395 -0.22 119.13 47. A(C 5,C 6,H 15) 120.87 0.000098 0.08 120.95 48. A(C 5,C 6,C 7) 119.76 -0.000493 0.14 119.90 49. A(C 8,C 7,H 16) 120.15 -0.000167 -0.01 120.13 50. A(C 6,C 7,H 16) 119.36 -0.000047 -0.02 119.34 51. A(C 6,C 7,C 8) 120.49 0.000214 0.04 120.53 52. A(C 9,C 8,H 17) 119.94 -0.000240 0.10 120.04 53. A(C 7,C 8,H 17) 120.08 -0.000144 0.04 120.12 54. A(C 7,C 8,C 9) 119.97 0.000385 -0.14 119.84 55. A(C 8,C 9,H 18) 120.07 -0.000202 0.03 120.10 56. A(C 3,C 9,H 18) 118.94 0.000117 -0.10 118.84 57. A(C 3,C 9,C 8) 120.99 0.000085 0.07 121.06 58. A(C 11,C 10,H 21) 120.06 -0.000231 0.03 120.08 59. A(C 4,C 10,H 21) 118.86 0.000041 -0.09 118.77 60. A(C 4,C 10,C 11) 121.08 0.000189 0.06 121.14 61. A(C 12,C 11,H 22) 120.13 -0.000173 0.05 120.18 62. A(C 10,C 11,H 22) 119.90 -0.000246 0.10 120.00 63. A(C 10,C 11,C 12) 119.97 0.000419 -0.15 119.82 64. A(C 11,C 12,H 19) 120.14 -0.000166 -0.01 120.13 65. A(C 11,C 12,C 13) 120.45 0.000216 0.04 120.49 66. A(C 13,C 12,H 19) 119.41 -0.000050 -0.03 119.38 67. A(C 12,C 13,C 14) 119.91 -0.000299 0.12 120.03 68. A(C 14,C 13,H 20) 121.10 0.000336 0.04 121.14 69. A(C 12,C 13,H 20) 118.94 -0.000040 -0.16 118.78 70. A(C 4,C 14,C 13) 119.65 -0.000217 -0.15 119.50 71. A(C 13,C 14,N 23) 120.91 0.000389 0.06 120.97 72. A(C 4,C 14,N 23) 119.43 -0.000171 0.10 119.53 73. A(C 14,N 23,C 24) 119.72 0.000456 -0.32 119.39 74. A(C 5,N 23,C 24) 118.17 -0.001066 0.25 118.42 75. A(C 5,N 23,C 14) 122.04 0.000615 0.10 122.13 76. A(H 26,C 24,H 27) 109.08 -0.000459 0.18 109.27 77. A(H 25,C 24,H 27) 109.50 -0.000179 0.12 109.62 78. A(N 23,C 24,H 27) 110.95 0.000763 -0.19 110.76 79. A(H 25,C 24,H 26) 108.80 0.000781 -0.04 108.75 80. A(N 23,C 24,H 26) 108.83 -0.000499 0.14 108.98 81. A(N 23,C 24,H 25) 109.64 -0.000404 -0.20 109.43 82. D(C 5,C 3,C 1,H 2) 95.50 -0.000508 3.30 98.80 83. D(C 9,C 3,C 1,H 2) -80.15 -0.000247 2.36 -77.78 84. D(C 9,C 3,C 1,H 0) 34.15 -0.000207 1.90 36.05 85. D(C 5,C 3,C 1,C 4) -22.75 -0.000143 2.69 -20.05 86. D(C 5,C 3,C 1,H 0) -150.20 -0.000468 2.83 -147.37 87. D(C 9,C 3,C 1,C 4) 161.61 0.000118 1.76 163.37 88. D(C 10,C 4,C 1,H 0) -33.33 0.000315 -2.22 -35.55 89. D(C 14,C 4,C 1,C 3) 23.28 0.000102 -2.54 20.74 90. D(C 14,C 4,C 1,H 2) -94.93 0.000546 -3.15 -98.08 91. D(C 10,C 4,C 1,H 2) 80.97 0.000384 -2.68 78.29 92. D(C 10,C 4,C 1,C 3) -160.82 -0.000060 -2.07 -162.89 93. D(C 14,C 4,C 1,H 0) 150.76 0.000476 -2.68 148.08 94. D(C 6,C 5,C 3,C 9) 0.35 0.000156 -0.85 -0.49 95. D(C 6,C 5,C 3,C 1) -175.41 0.000353 -1.74 -177.15 96. D(N 23,C 5,C 3,C 1) 4.80 0.000149 -1.16 3.64 97. D(N 23,C 5,C 3,C 9) -179.43 -0.000047 -0.27 -179.70 98. D(H 15,C 6,C 5,N 23) 1.05 0.000018 0.34 1.38 99. D(H 15,C 6,C 5,C 3) -178.74 -0.000187 0.92 -177.82 100. D(C 7,C 6,C 5,N 23) 179.40 0.000035 0.26 179.66 101. D(C 7,C 6,C 5,C 3) -0.39 -0.000170 0.84 0.45 102. D(H 16,C 7,C 6,H 15) -0.90 0.000050 -0.32 -1.22 103. D(H 16,C 7,C 6,C 5) -179.27 0.000038 -0.24 -179.52 104. D(C 8,C 7,C 6,H 15) 178.59 0.000060 -0.29 178.30 105. D(C 8,C 7,C 6,C 5) 0.21 0.000047 -0.21 0.00 106. D(H 17,C 8,C 7,H 16) -0.19 0.000058 -0.10 -0.29 107. D(H 17,C 8,C 7,C 6) -179.67 0.000048 -0.14 -179.80 108. D(C 9,C 8,C 7,H 16) 179.47 0.000099 -0.36 179.11 109. D(C 9,C 8,C 7,C 6) -0.01 0.000089 -0.40 -0.41 110. D(H 18,C 9,C 3,C 1) -4.05 -0.000247 0.88 -3.18 111. D(C 8,C 9,C 3,C 5) -0.15 -0.000020 0.24 0.09 112. D(C 8,C 9,C 3,C 1) 175.51 -0.000298 1.17 176.68 113. D(H 18,C 9,C 8,H 17) -0.81 -0.000112 0.42 -0.38 114. D(H 18,C 9,C 8,C 7) 179.54 -0.000153 0.68 180.22 115. D(C 3,C 9,C 8,H 17) 179.64 -0.000062 0.12 179.76 116. D(C 3,C 9,C 8,C 7) -0.02 -0.000104 0.38 0.36 117. D(H 18,C 9,C 3,C 5) -179.71 0.000031 -0.06 -179.77 118. D(H 21,C 10,C 4,C 14) -179.94 -0.000068 0.15 -179.78 119. D(H 21,C 10,C 4,C 1) 4.14 0.000101 -0.32 3.82 120. D(C 11,C 10,C 4,C 14) 0.64 -0.000031 -0.02 0.63 121. D(C 11,C 10,C 4,C 1) -175.29 0.000138 -0.48 -175.77 122. D(H 22,C 11,C 10,H 21) 0.63 0.000072 -0.31 0.32 123. D(H 22,C 11,C 10,C 4) -179.96 0.000036 -0.14 -180.09 124. D(C 12,C 11,C 10,H 21) -179.84 0.000051 -0.31 -180.15 125. D(C 12,C 11,C 10,C 4) -0.43 0.000015 -0.14 -0.57 126. D(H 19,C 12,C 11,H 22) 0.44 0.000006 -0.04 0.41 127. D(H 19,C 12,C 11,C 10) -179.08 0.000027 -0.03 -179.11 128. D(C 13,C 12,C 11,H 22) 179.46 -0.000030 0.14 179.60 129. D(C 13,C 12,C 11,C 10) -0.07 -0.000009 0.14 0.08 130. D(H 20,C 13,C 12,H 19) 1.82 0.000051 -0.01 1.82 131. D(H 20,C 13,C 12,C 11) -177.20 0.000088 -0.18 -177.38 132. D(C 14,C 13,C 12,H 19) 179.35 -0.000029 0.18 179.54 133. D(C 14,C 13,C 12,C 11) 0.33 0.000008 0.01 0.34 134. D(N 23,C 14,C 13,H 20) -1.19 -0.000180 -0.23 -1.42 135. D(C 4,C 14,C 13,H 20) 177.37 -0.000112 0.01 177.38 136. D(C 4,C 14,C 13,C 12) -0.10 -0.000020 -0.17 -0.27 137. D(N 23,C 14,C 4,C 10) 178.20 0.000107 0.41 178.61 138. D(N 23,C 14,C 4,C 1) -5.79 -0.000004 0.85 -4.94 139. D(N 23,C 14,C 13,C 12) -178.66 -0.000088 -0.42 -179.08 140. D(C 13,C 14,C 4,C 10) -0.38 0.000032 0.17 -0.20 141. D(C 13,C 14,C 4,C 1) 175.63 -0.000079 0.61 176.24 142. D(C 24,N 23,C 5,C 3) -168.38 -0.000001 -0.70 -169.08 143. D(C 14,N 23,C 5,C 6) -164.98 -0.000333 -0.17 -165.15 144. D(C 14,N 23,C 5,C 3) 14.80 -0.000127 -0.74 14.06 145. D(C 24,N 23,C 14,C 13) -12.48 0.000070 1.06 -11.42 146. D(C 24,N 23,C 14,C 4) 168.96 0.000003 0.82 169.78 147. D(C 5,N 23,C 14,C 13) 164.29 0.000151 1.14 165.43 148. D(C 5,N 23,C 14,C 4) -14.27 0.000085 0.90 -13.38 149. D(C 24,N 23,C 5,C 6) 11.83 -0.000206 -0.12 11.71 150. D(H 27,C 24,N 23,C 14) 96.56 0.000479 -3.58 92.98 151. D(H 27,C 24,N 23,C 5) -80.33 0.000349 -3.65 -83.99 152. D(H 26,C 24,N 23,C 14) -143.41 0.000063 -3.38 -146.78 153. D(H 26,C 24,N 23,C 5) 39.70 -0.000067 -3.45 36.25 154. D(H 25,C 24,N 23,C 14) -24.51 0.000476 -3.46 -27.98 155. D(H 25,C 24,N 23,C 5) 158.59 0.000346 -3.54 155.06 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.077565 -0.802300 0.271570 C 0.010662 0.122089 -0.302362 H -0.025759 -0.200946 -1.357018 C 1.323253 0.766005 -0.087129 C -1.149468 1.008063 -0.074508 C 1.421907 2.172263 -0.118452 C 2.678551 2.784682 0.025933 C 3.801279 2.012400 0.186980 C 3.707120 0.623270 0.208761 C 2.473883 0.016026 0.075801 C -2.418183 0.490343 0.109875 C -3.515902 1.318620 0.236613 C -3.349694 2.700259 0.190872 C -2.102432 3.246213 0.019034 C -0.980904 2.409252 -0.119580 H 2.773937 3.860239 0.040081 H 4.763999 2.493937 0.305316 H 4.597088 0.020240 0.339420 H 2.395146 -1.065123 0.095717 H -4.204935 3.354648 0.304089 H -1.999175 4.321033 0.030528 H -2.542271 -0.586140 0.147374 H -4.501712 0.893265 0.378928 N 0.283232 2.936753 -0.274153 C 0.435312 4.357131 -0.543888 H -0.444386 4.722177 -1.059668 H 1.300264 4.504445 -1.182259 H 0.573694 4.915037 0.385085 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.146577 -1.516128 0.513194 1 C 6.0000 0 12.011 0.020148 0.230715 -0.571381 2 H 1.0000 0 1.008 -0.048678 -0.379733 -2.564391 3 C 6.0000 0 12.011 2.500586 1.447539 -0.164649 4 C 6.0000 0 12.011 -2.172180 1.904964 -0.140799 5 C 6.0000 0 12.011 2.687016 4.104981 -0.223843 6 C 6.0000 0 12.011 5.061728 5.262286 0.049006 7 C 6.0000 0 12.011 7.183377 3.802884 0.353341 8 C 6.0000 0 12.011 7.005441 1.177809 0.394501 9 C 6.0000 0 12.011 4.674961 0.030284 0.143243 10 C 6.0000 0 12.011 -4.569703 0.926614 0.207634 11 C 6.0000 0 12.011 -6.644093 2.491832 0.447134 12 C 6.0000 0 12.011 -6.330004 5.102750 0.360696 13 C 6.0000 0 12.011 -3.973021 6.134453 0.035969 14 C 6.0000 0 12.011 -1.853640 4.552827 -0.225974 15 H 1.0000 0 1.008 5.241981 7.294795 0.075742 16 H 1.0000 0 1.008 9.002653 4.712857 0.576964 17 H 1.0000 0 1.008 8.687237 0.038247 0.641410 18 H 1.0000 0 1.008 4.526169 -2.012792 0.180878 19 H 1.0000 0 1.008 -7.946175 6.339367 0.574645 20 H 1.0000 0 1.008 -3.777893 8.165570 0.057689 21 H 1.0000 0 1.008 -4.804197 -1.107644 0.278497 22 H 1.0000 0 1.008 -8.507003 1.688027 0.716070 23 N 7.0000 0 14.007 0.535232 5.549659 -0.518073 24 C 6.0000 0 12.011 0.822620 8.233784 -1.027799 25 H 1.0000 0 1.008 -0.839768 8.923621 -2.002483 26 H 1.0000 0 1.008 2.457144 8.512168 -2.234146 27 H 1.0000 0 1.008 1.084125 9.288074 0.727704 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091640168209 0.00000000 0.00000000 H 2 1 0 1.103619759102 104.58993381 0.00000000 C 2 1 3 1.477785113090 111.35740051 244.51709278 C 2 1 3 1.477420004348 111.30006120 115.52325671 C 4 2 1 1.410062130591 119.56842273 212.63811475 C 6 4 2 1.405367437872 119.66143602 182.85325710 C 7 6 4 1.372178559488 119.89556907 0.44841203 C 8 7 6 1.392487941247 120.52843768 0.00000000 C 9 8 7 1.381049024855 119.83565851 359.59151369 C 5 2 1 1.382630994601 121.10206481 324.44147852 C 11 5 2 1.380975929523 121.13456890 184.22991874 C 12 11 5 1.392351578509 119.81887812 359.42795664 C 13 12 11 1.372317776480 120.48947459 0.07854251 C 14 13 12 1.406250976139 120.02762825 0.33936647 H 7 6 4 1.079871640280 120.95466245 182.17809862 H 8 7 6 1.082917492712 119.33745270 180.48289657 H 9 8 7 1.082940663796 120.12041260 180.19537706 H 10 9 8 1.084195384966 120.10219050 180.21922358 H 13 12 11 1.082811187520 120.13065910 180.88791505 H 14 13 12 1.079830491087 118.78759783 182.62337827 H 11 5 2 1.084259632427 118.77611698 3.81809265 H 12 11 5 1.083051889361 120.00145492 179.90640951 N 15 14 13 1.378473696161 120.97593711 180.92658837 C 24 15 14 1.453739345996 119.38196785 348.58083465 H 25 24 15 1.083123422382 109.43200734 332.01935872 H 25 24 15 1.085063345816 108.97787409 213.21291921 H 25 24 15 1.092427955440 110.75980509 92.97857641 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062900954704 0.00000000 0.00000000 H 2 1 0 2.085539100687 104.58993381 0.00000000 C 2 1 3 2.792609148527 111.35740051 244.51709278 C 2 1 3 2.791919192995 111.30006120 115.52325671 C 4 2 1 2.664631258630 119.56842273 212.63811475 C 6 4 2 2.655759575108 119.66143602 182.85325710 C 7 6 4 2.593041684271 119.89556907 0.44841203 C 8 7 6 2.631420853745 120.52843768 0.00000000 C 9 8 7 2.609804434494 119.83565851 359.59151369 C 5 2 1 2.612793924067 121.10206481 324.44147852 C 11 5 2 2.609666304336 121.13456890 184.22991874 C 12 11 5 2.631163165515 119.81887812 359.42795664 C 13 12 11 2.593304766259 120.48947459 0.07854251 C 14 13 12 2.657429220461 120.02762825 0.33936647 H 7 6 4 2.040661659918 120.95466245 182.17809862 H 8 7 6 2.046417486858 119.33745270 180.48289657 H 9 8 7 2.046461273862 120.12041260 180.19537706 H 10 9 8 2.048832353248 120.10219050 180.21922358 H 13 12 11 2.046216599159 120.13065910 180.88791505 H 14 13 12 2.040583899211 118.78759783 182.62337827 H 11 5 2 2.048953763353 118.77611698 3.81809265 H 12 11 5 2.046671459718 120.00145492 179.90640951 N 15 14 13 2.604937768558 120.97593711 180.92658837 C 24 15 14 2.747169234039 119.38196785 348.58083465 H 25 24 15 2.046806637537 109.43200734 332.01935872 H 25 24 15 2.050472561549 108.97787409 213.21291921 H 25 24 15 2.064389656821 110.75980509 92.97857641 ************************************************************ * 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 ... 5.745e-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 ... 0.038 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31646 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31646 Total number of batches ... 509 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 131.00 (60.37%) Average number of basis functions per batch ... 337.31 (62.12%) Average number of large shells per batch ... 97.57 (74.48%) Average number of large basis fcns per batch ... 244.46 (72.47%) Maximum spatial batch extension ... 18.23, 14.02, 16.45 au Average spatial batch extension ... 0.42, 0.40, 0.46 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11687 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11687 Total number of batches ... 198 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 139.15 (64.13%) Average number of basis functions per batch ... 362.69 (66.79%) Average number of large shells per batch ... 104.69 (75.23%) Average number of large basis fcns per batch ... 265.08 (73.09%) Maximum spatial batch extension ... 15.16, 14.34, 14.88 au Average spatial batch extension ... 0.47, 0.55, 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 ... 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14749 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14749 Total number of batches ... 244 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 137.56 (63.39%) Average number of basis functions per batch ... 358.06 (65.94%) Average number of large shells per batch ... 103.44 (75.19%) Average number of large basis fcns per batch ... 261.06 (72.91%) Maximum spatial batch extension ... 13.65, 15.53, 15.59 au Average spatial batch extension ... 0.47, 0.53, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27695 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27695 Total number of batches ... 446 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 130.88 (60.31%) Average number of basis functions per batch ... 336.60 (61.99%) Average number of large shells per batch ... 97.74 (74.68%) Average number of large basis fcns per batch ... 245.32 (72.88%) Maximum spatial batch extension ... 19.91, 15.14, 17.20 au Average spatial batch extension ... 0.45, 0.45, 0.53 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 810 GEPOL Volume ... 1614.3478 GEPOL Surface-area ... 822.1218 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 -594.7801211871 0.000000000000 0.00272746 0.00004253 0.0075647 0.006824906 1 -594.7812489523 -0.001127765224 0.00269446 0.00006541 0.0058839 0.005955134 2 -594.7824280085 -0.001179056217 0.00481056 0.00010182 0.0055500 0.004852991 3 -594.7838801537 -0.001452145198 0.00945780 0.00016233 0.0032151 0.003000831 4 -594.7847810537 -0.000900900005 0.00111500 0.00001102 0.0005116 0.000360917 *** 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 -594.78478792 -0.0000068667 0.000214 0.000214 0.000229 0.000003 *** Restarting incremental Fock matrix formation *** 6 -594.78478941 -0.0000014875 0.000100 0.001222 0.000173 0.000003 7 -594.78478887 0.0000005355 0.000185 0.000416 0.000089 0.000001 8 -594.78479004 -0.0000011717 0.000040 0.000337 0.000074 0.000001 9 -594.78478999 0.0000000589 0.000054 0.000085 0.000043 0.000001 10 -594.78479014 -0.0000001579 0.000008 0.000051 0.000019 0.000000 11 -594.78479013 0.0000000085 0.000011 0.000046 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120950 ( 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 ... 120950 Total number of batches ... 1903 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 119.46 (55.05%) Average number of basis functions per batch ... 304.33 (56.05%) Average number of large shells per batch ... 86.97 (72.80%) Average number of large basis fcns per batch ... 214.62 (70.52%) Maximum spatial batch extension ... 19.09, 16.19, 17.55 au Average spatial batch extension ... 0.28, 0.30, 0.30 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000336562 Integrated number of electrons ... 103.000039023 Previous integrated no of electrons ... 103.008953397 Old exchange energy = -9.715104344 Eh New exchange energy = -9.715068995 Eh Exchange energy change after final integration = 0.000035350 Eh Total energy after final integration = -594.784418227 Eh Final COS-X integration done in = 12.682 sec Total Energy : -594.78441823 Eh -16184.90684 eV Last Energy change ... -4.2035e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.759758 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009758 Total SCF time: 0 days 0 hours 1 min 50 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.784418227296 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000098037 -0.000155573 -0.000542755 2 C : -0.000380779 -0.000745923 0.000460008 3 H : 0.000319334 0.000685852 -0.000128896 4 C : 0.001858836 0.000083796 0.000410104 5 C : -0.002206559 -0.001447501 0.000757362 6 C : -0.001833034 -0.001324357 -0.000754624 7 C : 0.001341552 0.000761545 0.000500495 8 C : -0.000045788 -0.002207101 0.000216853 9 C : 0.001000935 0.000830880 0.000023868 10 C : -0.000037894 0.000112401 0.000090067 11 C : 0.009109576 -0.008995057 0.007011405 12 C : -0.008377039 0.009393446 -0.006582464 13 C : 0.000055048 -0.000318920 -0.000008964 14 C : -0.000748123 0.001434312 0.000118016 15 C : 0.003362978 0.000944502 -0.001104987 16 H : -0.001295005 0.000714323 -0.000379292 17 H : 0.000766771 0.000117123 -0.000088084 18 H : 0.000416678 -0.000403272 0.000120853 19 H : -0.000075584 -0.000626014 0.000092344 20 H : -0.000056684 0.000589047 -0.000129295 21 H : -0.000011718 0.000059611 -0.000006235 22 H : 0.000220756 -0.000771953 0.000033664 23 H : -0.000784035 -0.000548945 -0.000247880 24 N : -0.002765611 -0.000988486 0.000893157 25 C : -0.000225232 0.003965170 -0.002098258 26 H : -0.000343028 -0.000286620 0.000822335 27 H : 0.000038163 -0.000198695 0.000528438 28 H : 0.000294728 -0.000377106 0.000461473 Difference to translation invariance: : -0.0004987953 0.0002964855 0.0004687068 Norm of the cartesian gradient ... 0.0222672589 RMS gradient ... 0.0024295571 MAX gradient ... 0.0093934464 ------- TIMINGS ------- Total SCF gradient time ... 23.887 sec One electron gradient .... 0.276 sec ( 1.2%) Prescreening matrices .... 0.268 sec ( 1.1%) RI-J Coulomb gradient .... 2.255 sec ( 9.4%) COSX gradient .... 12.743 sec ( 53.3%) XC gradient .... 5.494 sec ( 23.0%) CPCM gradient .... 2.006 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.023 sec ( 0.1%) Potential .... 1.984 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 .... 28 Number of internal coordinates .... 155 Current Energy .... -594.784418227 Eh Current gradient norm .... 0.022267259 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 .... 0.846002485 Lowest eigenvalues of augmented Hessian: -0.001249069 0.001633620 0.016542441 0.017143174 0.020209161 Length of the computed step .... 0.630233317 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001249 iter: 1 x= -0.002056 g= 380.680493 f(x)= 0.307194 iter: 2 x= -0.002881 g= 141.905918 f(x)= 0.117107 iter: 3 x= -0.003424 g= 66.666285 f(x)= 0.036210 iter: 4 x= -0.003574 g= 44.254727 f(x)= 0.006640 iter: 5 x= -0.003583 g= 39.887423 f(x)= 0.000335 iter: 6 x= -0.003583 g= 39.660170 f(x)= 0.000001 iter: 7 x= -0.003583 g= 39.659520 f(x)= 0.000000 iter: 8 x= -0.003583 g= 39.659520 f(x)= 0.000000 The output lambda is .... -0.003583 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0240965799 Transforming coordinates: Iter 0: RMS(Cart)= 0.0413854611 RMS(Int)= 0.8714175535 Iter 1: RMS(Cart)= 0.0014288867 RMS(Int)= 0.5046729675 Iter 2: RMS(Cart)= 0.0000949227 RMS(Int)= 0.0000548736 Iter 3: RMS(Cart)= 0.0000070734 RMS(Int)= 0.0000050218 Iter 4: RMS(Cart)= 0.0000005307 RMS(Int)= 0.0000003094 Iter 5: RMS(Cart)= 0.0000000408 RMS(Int)= 0.0000000290 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0154166670 0.0000050000 NO RMS gradient 0.0013767435 0.0001000000 NO MAX gradient 0.0120143402 0.0003000000 NO RMS step 0.0240965799 0.0020000000 NO MAX step 0.0829952737 0.0040000000 NO ........................................................ Max(Bonds) 0.0038 Max(Angles) 0.54 Max(Dihed) 4.76 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0916 -0.000205 0.0010 1.0927 2. B(H 2,C 1) 1.1036 0.000014 -0.0005 1.1032 3. B(C 3,C 1) 1.4778 0.001164 -0.0003 1.4775 4. B(C 4,C 1) 1.4774 0.001460 -0.0006 1.4768 5. B(C 5,C 3) 1.4101 0.000305 -0.0017 1.4083 6. B(C 6,C 5) 1.4054 0.001186 -0.0019 1.4035 7. B(C 7,C 6) 1.3722 0.002096 -0.0004 1.3718 8. B(C 8,C 7) 1.3925 -0.000412 0.0002 1.3927 9. B(C 9,C 8) 1.3810 0.000760 -0.0011 1.3799 10. B(C 9,C 3) 1.3831 0.000877 0.0009 1.3840 11. B(C 10,C 4) 1.3826 0.000393 0.0010 1.3837 12. B(C 11,C 10) 1.3810 0.012014 -0.0034 1.3776 13. B(C 12,C 11) 1.3924 -0.000043 0.0006 1.3930 14. B(C 13,C 12) 1.3723 -0.000278 0.0007 1.3730 15. B(C 14,C 4) 1.4120 0.002843 -0.0030 1.4091 16. B(C 14,C 13) 1.4063 0.001417 -0.0028 1.4034 17. B(H 15,C 6) 1.0799 0.000590 0.0001 1.0800 18. B(H 16,C 7) 1.0829 0.000728 -0.0003 1.0826 19. B(H 17,C 8) 1.0829 0.000587 -0.0004 1.0826 20. B(H 18,C 9) 1.0842 0.000632 -0.0002 1.0840 21. B(H 19,C 12) 1.0828 0.000361 -0.0001 1.0827 22. B(H 20,C 13) 1.0798 0.000035 0.0005 1.0803 23. B(H 21,C 10) 1.0843 0.000772 -0.0001 1.0841 24. B(H 22,C 11) 1.0831 0.000898 -0.0004 1.0827 25. B(N 23,C 14) 1.3785 -0.002004 0.0038 1.3823 26. B(N 23,C 5) 1.3803 0.001769 0.0025 1.3828 27. B(C 24,N 23) 1.4537 0.003042 -0.0003 1.4534 28. B(H 25,C 24) 1.0831 -0.000243 0.0018 1.0849 29. B(H 26,C 24) 1.0851 -0.000381 -0.0012 1.0839 30. B(H 27,C 24) 1.0924 0.000336 -0.0001 1.0923 31. A(H 0,C 1,H 2) 104.59 0.000182 -0.51 104.08 32. A(H 0,C 1,C 3) 111.36 0.000158 -0.42 110.94 33. A(H 2,C 1,C 3) 107.22 -0.001011 0.54 107.76 34. A(H 0,C 1,C 4) 111.30 0.000252 -0.39 110.91 35. A(H 2,C 1,C 4) 107.28 -0.000838 0.49 107.77 36. A(C 3,C 1,C 4) 114.44 0.001065 0.29 114.73 37. A(C 5,C 3,C 9) 119.03 0.000688 0.15 119.17 38. A(C 1,C 3,C 9) 121.32 0.000311 -0.51 120.81 39. A(C 1,C 3,C 5) 119.57 -0.001016 0.46 120.03 40. A(C 1,C 4,C 14) 119.76 -0.001250 0.40 120.16 41. A(C 1,C 4,C 10) 121.10 0.000954 -0.49 120.61 42. A(C 10,C 4,C 14) 119.04 0.000248 0.15 119.19 43. A(C 6,C 5,N 23) 120.52 -0.000013 0.31 120.83 44. A(C 3,C 5,N 23) 119.81 0.000882 -0.08 119.73 45. A(C 3,C 5,C 6) 119.66 -0.000864 -0.25 119.41 46. A(C 7,C 6,H 15) 119.13 0.001406 -0.37 118.76 47. A(C 5,C 6,H 15) 120.95 -0.001420 0.14 121.09 48. A(C 5,C 6,C 7) 119.90 0.000030 0.23 120.13 49. A(C 8,C 7,H 16) 120.13 -0.000427 0.02 120.15 50. A(C 6,C 7,H 16) 119.34 0.000047 -0.03 119.31 51. A(C 6,C 7,C 8) 120.53 0.000382 0.00 120.53 52. A(C 9,C 8,H 17) 120.04 0.000118 0.14 120.18 53. A(C 7,C 8,H 17) 120.12 0.000314 0.05 120.17 54. A(C 7,C 8,C 9) 119.84 -0.000431 -0.19 119.64 55. A(C 8,C 9,H 18) 120.10 -0.000081 0.07 120.17 56. A(C 3,C 9,H 18) 118.85 -0.000110 -0.12 118.72 57. A(C 3,C 9,C 8) 121.05 0.000191 0.06 121.11 58. A(C 11,C 10,H 21) 120.09 0.001739 0.01 120.10 59. A(C 4,C 10,H 21) 118.78 0.001023 -0.14 118.64 60. A(C 4,C 10,C 11) 121.13 -0.002778 0.14 121.27 61. A(C 12,C 11,H 22) 120.18 0.000046 0.08 120.26 62. A(C 10,C 11,H 22) 120.00 -0.000506 0.17 120.17 63. A(C 10,C 11,C 12) 119.82 0.000450 -0.25 119.57 64. A(C 11,C 12,H 19) 120.13 0.000308 -0.01 120.12 65. A(C 11,C 12,C 13) 120.49 0.000184 0.02 120.51 66. A(C 13,C 12,H 19) 119.37 -0.000491 -0.01 119.36 67. A(C 12,C 13,C 14) 120.03 0.000575 0.18 120.21 68. A(C 14,C 13,H 20) 121.14 -0.000250 0.00 121.15 69. A(C 12,C 13,H 20) 118.79 -0.000279 -0.16 118.63 70. A(C 4,C 14,C 13) 119.49 0.001290 -0.22 119.27 71. A(C 13,C 14,N 23) 120.98 -0.001969 0.16 121.13 72. A(C 4,C 14,N 23) 119.52 0.000691 0.04 119.57 73. A(C 14,N 23,C 24) 119.38 -0.001086 -0.38 119.00 74. A(C 5,N 23,C 24) 118.41 0.001002 0.46 118.87 75. A(C 5,N 23,C 14) 122.14 0.000107 -0.10 122.04 76. A(H 26,C 24,H 27) 109.27 0.000124 0.38 109.65 77. A(H 25,C 24,H 27) 109.62 0.000307 0.17 109.78 78. A(N 23,C 24,H 27) 110.76 -0.001100 -0.27 110.49 79. A(H 25,C 24,H 26) 108.75 0.000804 -0.37 108.39 80. A(N 23,C 24,H 26) 108.98 0.000179 0.24 109.22 81. A(N 23,C 24,H 25) 109.43 -0.000279 -0.15 109.28 82. D(C 5,C 3,C 1,H 2) 98.79 -0.000173 4.37 103.16 83. D(C 9,C 3,C 1,H 2) -77.79 0.000138 2.55 -75.24 84. D(C 9,C 3,C 1,H 0) 36.06 -0.000135 2.03 38.09 85. D(C 5,C 3,C 1,C 4) -20.05 0.000931 3.22 -16.84 86. D(C 5,C 3,C 1,H 0) -147.36 -0.000446 3.85 -143.51 87. D(C 9,C 3,C 1,C 4) 163.37 0.001243 1.40 164.76 88. D(C 10,C 4,C 1,H 0) -35.56 0.000017 -2.42 -37.98 89. D(C 14,C 4,C 1,C 3) 20.73 -0.000442 -3.24 17.49 90. D(C 14,C 4,C 1,H 2) -98.08 0.000760 -4.43 -102.51 91. D(C 10,C 4,C 1,H 2) 78.30 -0.000110 -2.96 75.34 92. D(C 10,C 4,C 1,C 3) -162.90 -0.001311 -1.77 -164.67 93. D(C 14,C 4,C 1,H 0) 148.07 0.000886 -3.90 144.17 94. D(C 6,C 5,C 3,C 9) -0.49 -0.000255 -1.09 -1.58 95. D(C 6,C 5,C 3,C 1) -177.15 0.000061 -2.84 -179.99 96. D(N 23,C 5,C 3,C 1) 3.64 -0.000390 -1.70 1.94 97. D(N 23,C 5,C 3,C 9) -179.70 -0.000706 0.05 -179.66 98. D(H 15,C 6,C 5,N 23) 1.39 0.000236 0.25 1.64 99. D(H 15,C 6,C 5,C 3) -177.82 -0.000225 1.41 -176.41 100. D(C 7,C 6,C 5,N 23) 179.66 0.000872 -0.12 179.54 101. D(C 7,C 6,C 5,C 3) 0.45 0.000411 1.04 1.49 102. D(H 16,C 7,C 6,H 15) -1.22 0.000078 -0.47 -1.69 103. D(H 16,C 7,C 6,C 5) -179.52 -0.000498 -0.10 -179.62 104. D(C 8,C 7,C 6,H 15) 178.30 0.000349 -0.58 177.72 105. D(C 8,C 7,C 6,C 5) 0.00 -0.000227 -0.22 -0.22 106. D(H 17,C 8,C 7,H 16) -0.29 0.000078 -0.24 -0.53 107. D(H 17,C 8,C 7,C 6) -179.80 -0.000198 -0.13 -179.93 108. D(C 9,C 8,C 7,H 16) 179.11 0.000160 -0.66 178.44 109. D(C 9,C 8,C 7,C 6) -0.41 -0.000116 -0.55 -0.96 110. D(H 18,C 9,C 3,C 1) -3.18 -0.000074 1.54 -1.63 111. D(C 8,C 9,C 3,C 5) 0.09 -0.000085 0.33 0.42 112. D(C 8,C 9,C 3,C 1) 176.68 -0.000452 2.16 178.84 113. D(H 18,C 9,C 8,H 17) -0.38 -0.000024 0.69 0.30 114. D(H 18,C 9,C 8,C 7) -179.78 -0.000106 1.11 -178.67 115. D(C 3,C 9,C 8,H 17) 179.76 0.000359 0.07 179.83 116. D(C 3,C 9,C 8,C 7) 0.36 0.000277 0.49 0.85 117. D(H 18,C 9,C 3,C 5) -179.77 0.000293 -0.28 -180.05 118. D(H 21,C 10,C 4,C 14) -179.78 -0.000120 0.36 -179.42 119. D(H 21,C 10,C 4,C 1) 3.82 0.000796 -1.11 2.71 120. D(C 11,C 10,C 4,C 14) 0.63 0.002555 -1.22 -0.60 121. D(C 11,C 10,C 4,C 1) -175.77 0.003472 -2.70 -178.47 122. D(H 22,C 11,C 10,H 21) 0.32 0.001013 -0.99 -0.66 123. D(H 22,C 11,C 10,C 4) 179.91 -0.001701 0.61 180.52 124. D(C 12,C 11,C 10,H 21) 179.85 -0.000363 -0.36 179.48 125. D(C 12,C 11,C 10,C 4) -0.57 -0.003077 1.23 0.66 126. D(H 19,C 12,C 11,H 22) 0.41 -0.000183 0.01 0.42 127. D(H 19,C 12,C 11,C 10) -179.11 0.001197 -0.62 -179.73 128. D(C 13,C 12,C 11,H 22) 179.60 -0.000094 0.23 179.83 129. D(C 13,C 12,C 11,C 10) 0.08 0.001286 -0.39 -0.31 130. D(H 20,C 13,C 12,H 19) 1.82 -0.000244 -0.01 1.81 131. D(H 20,C 13,C 12,C 11) -177.38 -0.000339 -0.23 -177.61 132. D(C 14,C 13,C 12,H 19) 179.54 0.001048 -0.22 179.32 133. D(C 14,C 13,C 12,C 11) 0.34 0.000954 -0.44 -0.10 134. D(N 23,C 14,C 13,H 20) -1.41 -0.000792 0.37 -1.04 135. D(C 4,C 14,C 13,H 20) 177.39 -0.000121 0.25 177.63 136. D(C 4,C 14,C 13,C 12) -0.28 -0.001444 0.45 0.17 137. D(N 23,C 14,C 4,C 10) 178.61 0.000311 0.27 178.88 138. D(N 23,C 14,C 4,C 1) -4.94 -0.000513 1.69 -3.25 139. D(N 23,C 14,C 13,C 12) -179.07 -0.002115 0.57 -178.50 140. D(C 13,C 14,C 4,C 10) -0.20 -0.000318 0.38 0.18 141. D(C 13,C 14,C 4,C 1) 176.24 -0.001142 1.80 178.04 142. D(C 24,N 23,C 5,C 3) -169.07 -0.000453 -0.22 -169.29 143. D(C 14,N 23,C 5,C 6) -165.15 -0.001344 1.10 -164.05 144. D(C 14,N 23,C 5,C 3) 14.06 -0.000896 -0.06 14.00 145. D(C 24,N 23,C 14,C 13) -11.42 0.001656 0.06 -11.36 146. D(C 24,N 23,C 14,C 4) 169.78 0.000978 0.19 169.97 147. D(C 5,N 23,C 14,C 13) 165.43 0.002167 -0.08 165.35 148. D(C 5,N 23,C 14,C 4) -13.37 0.001489 0.05 -13.33 149. D(C 24,N 23,C 5,C 6) 11.72 -0.000901 0.93 12.66 150. D(H 27,C 24,N 23,C 14) 92.98 0.000467 -4.76 88.22 151. D(H 27,C 24,N 23,C 5) -83.98 0.000001 -4.60 -88.58 152. D(H 26,C 24,N 23,C 14) -146.79 0.000054 -4.30 -151.08 153. D(H 26,C 24,N 23,C 5) 36.25 -0.000413 -4.14 32.11 154. D(H 25,C 24,N 23,C 14) -27.98 0.000970 -4.69 -32.67 155. D(H 25,C 24,N 23,C 5) 155.06 0.000504 -4.53 150.52 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.072478 -0.767051 0.342113 C 0.010677 0.123492 -0.285552 H -0.036221 -0.268862 -1.315521 C 1.326127 0.772665 -0.109855 C -1.149027 1.016526 -0.090618 C 1.427659 2.177111 -0.135989 C 2.683670 2.780413 0.032176 C 3.804319 2.005071 0.189723 C 3.709160 0.615612 0.189213 C 2.474190 0.016202 0.048638 C -2.418021 0.495029 0.088801 C -3.513511 1.316367 0.240532 C -3.347122 2.698788 0.199440 C -2.101274 3.245898 0.015654 C -0.979941 2.414778 -0.130825 H 2.785155 3.854830 0.074267 H 4.765710 2.484272 0.324621 H 4.597226 0.009424 0.315124 H 2.387549 -1.064157 0.068605 H -4.201266 3.352746 0.322011 H -2.001624 4.321521 0.027649 H -2.536472 -0.581897 0.127775 H -4.497394 0.889415 0.388299 N 0.287292 2.944835 -0.286306 C 0.428728 4.367773 -0.546489 H -0.419650 4.711463 -1.128899 H 1.330569 4.537154 -1.123386 H 0.482910 4.924461 0.391760 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.136963 -1.449517 0.646500 1 C 6.0000 0 12.011 0.020177 0.233365 -0.539614 2 H 1.0000 0 1.008 -0.068448 -0.508076 -2.485975 3 C 6.0000 0 12.011 2.506016 1.460126 -0.207596 4 C 6.0000 0 12.011 -2.171347 1.920957 -0.171244 5 C 6.0000 0 12.011 2.697884 4.114143 -0.256981 6 C 6.0000 0 12.011 5.071402 5.254219 0.060804 7 C 6.0000 0 12.011 7.189120 3.789036 0.358524 8 C 6.0000 0 12.011 7.009296 1.163338 0.357561 9 C 6.0000 0 12.011 4.675542 0.030618 0.091913 10 C 6.0000 0 12.011 -4.569397 0.935470 0.167809 11 C 6.0000 0 12.011 -6.639573 2.487572 0.454539 12 C 6.0000 0 12.011 -6.325144 5.099971 0.376886 13 C 6.0000 0 12.011 -3.970831 6.133859 0.029582 14 C 6.0000 0 12.011 -1.851820 4.563270 -0.247224 15 H 1.0000 0 1.008 5.263181 7.284574 0.140344 16 H 1.0000 0 1.008 9.005887 4.694593 0.613445 17 H 1.0000 0 1.008 8.687498 0.017809 0.595499 18 H 1.0000 0 1.008 4.511813 -2.010965 0.129644 19 H 1.0000 0 1.008 -7.939242 6.335771 0.608513 20 H 1.0000 0 1.008 -3.782521 8.166490 0.052249 21 H 1.0000 0 1.008 -4.793238 -1.099626 0.241459 22 H 1.0000 0 1.008 -8.498844 1.680751 0.733779 23 N 7.0000 0 14.007 0.542903 5.564931 -0.541039 24 C 6.0000 0 12.011 0.810179 8.253895 -1.032715 25 H 1.0000 0 1.008 -0.793023 8.903375 -2.133310 26 H 1.0000 0 1.008 2.514412 8.573979 -2.122892 27 H 1.0000 0 1.008 0.912568 9.305882 0.740319 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092677522045 0.00000000 0.00000000 H 2 1 0 1.103167592408 104.07611724 0.00000000 C 2 1 3 1.477397324591 110.95078754 244.34922267 C 2 1 3 1.476626375417 110.93457133 115.62913862 C 4 2 1 1.408352819590 120.01111615 216.50142869 C 6 4 2 1.403501830186 119.40342190 180.00358572 C 7 6 4 1.371797431982 120.12431087 1.47990615 C 8 7 6 1.392714426575 120.53211052 359.78450583 C 9 8 7 1.379928561244 119.63995365 359.04416894 C 5 2 1 1.383652513589 120.62852248 322.02076427 C 11 5 2 1.377576334178 121.25847465 181.53481456 C 12 11 5 1.393005274487 119.56779200 0.66988351 C 13 12 11 1.373042003869 120.51525604 359.68826404 C 14 13 12 1.403425639028 120.19713294 359.89656697 H 7 6 4 1.080020197961 121.09015361 183.58950195 H 8 7 6 1.082637647391 119.31237419 180.37755997 H 9 8 7 1.082579795923 120.16862117 180.06885876 H 10 9 8 1.084011532016 120.17002888 181.32677314 H 13 12 11 1.082703285319 120.12210743 180.26815528 H 14 13 12 1.080295015245 118.61708501 182.37734225 H 11 5 2 1.084121656518 118.63743125 2.70805814 H 12 11 5 1.082658357950 120.17147229 180.52152689 N 15 14 13 1.382393738302 121.13809037 181.49030632 C 24 15 14 1.453428525055 118.99476681 348.64957513 H 25 24 15 1.084928301089 109.27745398 327.33104612 H 25 24 15 1.083889605617 109.22267641 208.91823463 H 25 24 15 1.092312987262 110.48804546 88.22452000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064861269357 0.00000000 0.00000000 H 2 1 0 2.084684629468 104.07611724 0.00000000 C 2 1 3 2.791876334464 110.95078754 244.34922267 C 2 1 3 2.790419451663 110.93457133 115.62913862 C 4 2 1 2.661401128961 120.01111615 216.50142869 C 6 4 2 2.652234087509 119.40342190 180.00358572 C 7 6 4 2.592321457663 120.12431087 1.47990615 C 8 7 6 2.631848848988 120.53211052 359.78450583 C 9 8 7 2.607687065127 119.63995365 359.04416894 C 5 2 1 2.614724315196 120.62852248 322.02076427 C 11 5 2 2.603242000167 121.25847465 181.53481456 C 12 11 5 2.632398471889 119.56779200 0.66988351 C 13 12 11 2.594673357682 120.51525604 359.68826404 C 14 13 12 2.652090107086 120.19713294 359.89656697 H 7 6 4 2.040942393250 121.09015361 183.58950195 H 8 7 6 2.045888655842 119.31237419 180.37755997 H 9 8 7 2.045779332411 120.16862117 180.06885876 H 10 9 8 2.048484921522 120.17002888 181.32677314 H 13 12 11 2.046012693550 120.12210743 180.26815528 H 14 13 12 2.041461722654 118.61708501 182.37734225 H 11 5 2 2.048693026672 118.63743125 2.70805814 H 12 11 5 2.045927793126 120.17147229 180.52152689 N 15 14 13 2.612345574638 121.13809037 181.49030632 C 24 15 14 2.746581867583 118.99476681 348.64957513 H 25 24 15 2.050217363999 109.27745398 327.33104612 H 25 24 15 2.048254514021 109.22267641 208.91823463 H 25 24 15 2.064172398451 110.48804546 88.22452000 ************************************************************ * 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 ... 5.758e-06 Time for diagonalization ... 0.047 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 ... 0.089 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31650 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31650 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 130.83 (60.29%) Average number of basis functions per batch ... 336.71 (62.01%) Average number of large shells per batch ... 97.34 (74.40%) Average number of large basis fcns per batch ... 244.17 (72.52%) Maximum spatial batch extension ... 17.92, 14.51, 16.69 au Average spatial batch extension ... 0.41, 0.41, 0.46 au Time for grid setup = 0.160 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11692 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11692 Total number of batches ... 199 Average number of points per batch ... 58 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.73 (63.93%) Average number of basis functions per batch ... 361.88 (66.65%) Average number of large shells per batch ... 104.27 (75.16%) Average number of large basis fcns per batch ... 263.50 (72.81%) Maximum spatial batch extension ... 13.65, 14.92, 14.40 au Average spatial batch extension ... 0.45, 0.59, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14742 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14742 Total number of batches ... 243 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 136.12 (62.73%) Average number of basis functions per batch ... 352.69 (64.95%) Average number of large shells per batch ... 101.25 (74.38%) Average number of large basis fcns per batch ... 253.75 (71.95%) Maximum spatial batch extension ... 13.65, 15.54, 15.50 au Average spatial batch extension ... 0.45, 0.48, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27699 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27699 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.14 (60.43%) Average number of basis functions per batch ... 337.56 (62.17%) Average number of large shells per batch ... 98.12 (74.82%) Average number of large basis fcns per batch ... 247.14 (73.21%) Maximum spatial batch extension ... 19.73, 13.46, 17.67 au Average spatial batch extension ... 0.46, 0.43, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.531 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 802 GEPOL Volume ... 1613.7475 GEPOL Surface-area ... 822.4870 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 -594.7822121351 0.000000000000 0.00265839 0.00003575 0.0034829 0.006418621 1 -594.7827284918 -0.000516356768 0.00482940 0.00006776 0.0031549 0.005795746 2 -594.7835670895 -0.000838597652 0.00882806 0.00011449 0.0025268 0.004645909 3 -594.7845301814 -0.000963091879 0.01598313 0.00018923 0.0015185 0.002788744 *** 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 -594.78507416 -0.0005439758 0.000102 0.000102 0.000194 0.000003 *** Restarting incremental Fock matrix formation *** 5 -594.78507447 -0.0000003175 0.000061 0.000541 0.000264 0.000003 6 -594.78507426 0.0000002192 0.000110 0.000233 0.000058 0.000001 7 -594.78507463 -0.0000003719 0.000010 0.000100 0.000038 0.000001 8 -594.78507461 0.0000000137 0.000020 0.000059 0.000015 0.000000 9 -594.78507463 -0.0000000179 0.000003 0.000027 0.000017 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120962 ( 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 ... 120962 Total number of batches ... 1904 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.76 (54.73%) Average number of basis functions per batch ... 302.44 (55.70%) Average number of large shells per batch ... 86.50 (72.84%) Average number of large basis fcns per batch ... 213.15 (70.48%) Maximum spatial batch extension ... 19.55, 16.33, 14.47 au Average spatial batch extension ... 0.27, 0.29, 0.29 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000360085 Integrated number of electrons ... 103.000102326 Previous integrated no of electrons ... 103.009346587 Old exchange energy = -9.715357065 Eh New exchange energy = -9.715325148 Eh Exchange energy change after final integration = 0.000031917 Eh Total energy after final integration = -594.784682646 Eh Final COS-X integration done in = 12.768 sec Total Energy : -594.78468265 Eh -16184.91404 eV Last Energy change ... -1.6823e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.759496 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009496 Total SCF time: 0 days 0 hours 1 min 34 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.784682646286 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000033332 -0.000250513 -0.000543069 2 C : -0.000694125 -0.000460057 0.002311181 3 H : 0.000232293 0.000173658 0.000015508 4 C : 0.002437773 0.002040165 -0.000733462 5 C : -0.002344798 0.000926203 -0.000065737 6 C : 0.000701365 -0.001907774 -0.001821631 7 C : -0.000033451 -0.001362964 0.001073307 8 C : -0.000037417 -0.001707274 0.000406895 9 C : 0.001060088 0.000310654 0.000183220 10 C : 0.000148401 0.000002196 0.000064886 11 C : 0.000023670 0.000141571 -0.002122420 12 C : 0.000113788 -0.000253382 0.002466376 13 C : -0.000323929 -0.000390487 0.000230853 14 C : 0.000906183 -0.001100217 -0.000015922 15 C : 0.000085893 0.000961315 -0.000511769 16 H : -0.000767651 0.000502556 0.000125884 17 H : 0.000631088 0.000006379 -0.000140078 18 H : 0.000275186 -0.000234400 0.000040439 19 H : -0.000177337 -0.000487099 0.000307273 20 H : -0.000052894 0.000446450 -0.000310623 21 H : -0.000263802 0.000133936 0.000225475 22 H : 0.000223008 -0.000600153 0.000385134 23 H : -0.000664025 -0.000545082 -0.000525267 24 N : -0.001582217 0.000754619 0.000569889 25 C : 0.000550763 0.004204912 -0.002042021 26 H : -0.000237470 -0.000176547 -0.000108566 27 H : -0.000615012 -0.000081849 0.000303501 28 H : -0.000089576 -0.000868163 0.000846364 Difference to translation invariance: : -0.0005275383 0.0001786528 0.0006156200 Norm of the cartesian gradient ... 0.0091603562 RMS gradient ... 0.0009994768 MAX gradient ... 0.0042049121 ------- TIMINGS ------- Total SCF gradient time ... 24.014 sec One electron gradient .... 0.279 sec ( 1.2%) Prescreening matrices .... 0.267 sec ( 1.1%) RI-J Coulomb gradient .... 2.259 sec ( 9.4%) COSX gradient .... 12.850 sec ( 53.5%) XC gradient .... 5.455 sec ( 22.7%) CPCM gradient .... 2.001 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.979 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.784682646 Eh Current gradient norm .... 0.009160356 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 .... 0.995263419 Lowest eigenvalues of augmented Hessian: -0.000275089 0.002274899 0.016391421 0.017146971 0.020215526 Length of the computed step .... 0.097677510 The final length of the internal step .... 0.097677510 Converting the step to cartesian space: Initial RMS(Int)= 0.0078456464 Transforming coordinates: Iter 0: RMS(Cart)= 0.0155545188 RMS(Int)= 0.7131260657 Iter 1: RMS(Cart)= 0.0001582054 RMS(Int)= 0.0000853536 Iter 2: RMS(Cart)= 0.0000028458 RMS(Int)= 0.0000013543 Iter 3: RMS(Cart)= 0.0000000586 RMS(Int)= 0.0000000383 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002644190 0.0000050000 NO RMS gradient 0.0007454121 0.0001000000 NO MAX gradient 0.0045135066 0.0003000000 NO RMS step 0.0078456464 0.0020000000 NO MAX step 0.0246720646 0.0040000000 NO ........................................................ Max(Bonds) 0.0043 Max(Angles) 0.32 Max(Dihed) 1.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0927 -0.000104 -0.0001 1.0926 2. B(H 2,C 1) 1.1032 -0.000077 0.0001 1.1032 3. B(C 3,C 1) 1.4774 0.000937 -0.0006 1.4768 4. B(C 4,C 1) 1.4766 0.000604 -0.0004 1.4763 5. B(C 5,C 3) 1.4084 -0.000759 0.0005 1.4088 6. B(C 6,C 5) 1.4035 0.000185 -0.0003 1.4032 7. B(C 7,C 6) 1.3718 0.001960 -0.0013 1.3705 8. B(C 8,C 7) 1.3927 -0.000808 0.0005 1.3932 9. B(C 9,C 8) 1.3799 0.000002 0.0002 1.3802 10. B(C 9,C 3) 1.3840 0.000977 -0.0008 1.3832 11. B(C 10,C 4) 1.3837 -0.000120 -0.0001 1.3835 12. B(C 11,C 10) 1.3776 -0.000186 -0.0003 1.3772 13. B(C 12,C 11) 1.3930 0.000501 -0.0005 1.3925 14. B(C 13,C 12) 1.3730 0.001091 -0.0006 1.3724 15. B(C 14,C 4) 1.4090 0.000453 -0.0004 1.4086 16. B(C 14,C 13) 1.4034 -0.000475 0.0003 1.4037 17. B(H 15,C 6) 1.0800 0.000422 -0.0005 1.0795 18. B(H 16,C 7) 1.0826 0.000554 -0.0007 1.0820 19. B(H 17,C 8) 1.0826 0.000380 -0.0004 1.0821 20. B(H 18,C 9) 1.0840 0.000515 -0.0006 1.0834 21. B(H 19,C 12) 1.0827 0.000260 -0.0003 1.0824 22. B(H 20,C 13) 1.0803 0.000113 -0.0002 1.0801 23. B(H 21,C 10) 1.0841 0.000582 -0.0007 1.0834 24. B(H 22,C 11) 1.0827 0.000727 -0.0009 1.0818 25. B(N 23,C 14) 1.3824 0.001654 -0.0014 1.3810 26. B(N 23,C 5) 1.3829 0.004514 -0.0043 1.3786 27. B(C 24,N 23) 1.4534 0.003152 -0.0036 1.4498 28. B(H 25,C 24) 1.0849 0.000188 -0.0004 1.0845 29. B(H 26,C 24) 1.0839 -0.000645 0.0013 1.0852 30. B(H 27,C 24) 1.0923 0.000240 -0.0003 1.0920 31. A(H 0,C 1,H 2) 104.08 -0.000046 0.21 104.29 32. A(H 0,C 1,C 3) 110.95 -0.000179 -0.01 110.94 33. A(H 2,C 1,C 3) 107.77 -0.000482 0.10 107.87 34. A(H 0,C 1,C 4) 110.93 -0.000233 0.00 110.94 35. A(H 2,C 1,C 4) 107.76 -0.000082 0.01 107.76 36. A(C 3,C 1,C 4) 114.70 0.000918 -0.28 114.42 37. A(C 5,C 3,C 9) 119.17 0.001515 -0.20 118.97 38. A(C 1,C 3,C 9) 120.80 -0.001103 0.18 120.99 39. A(C 1,C 3,C 5) 120.01 -0.000404 -0.02 119.99 40. A(C 1,C 4,C 14) 120.14 -0.000069 -0.06 120.09 41. A(C 1,C 4,C 10) 120.63 -0.001331 0.22 120.85 42. A(C 10,C 4,C 14) 119.19 0.001408 -0.18 119.01 43. A(C 6,C 5,N 23) 120.82 0.001480 -0.16 120.66 44. A(C 3,C 5,N 23) 119.75 0.000572 -0.09 119.65 45. A(C 3,C 5,C 6) 119.40 -0.002069 0.30 119.70 46. A(C 7,C 6,H 15) 118.75 0.000297 0.02 118.77 47. A(C 5,C 6,H 15) 121.09 -0.001268 0.13 121.22 48. A(C 5,C 6,C 7) 120.12 0.000974 -0.15 119.98 49. A(C 8,C 7,H 16) 120.15 -0.000486 0.07 120.22 50. A(C 6,C 7,H 16) 119.31 0.000092 -0.00 119.31 51. A(C 6,C 7,C 8) 120.53 0.000394 -0.07 120.46 52. A(C 9,C 8,H 17) 120.18 0.000521 -0.09 120.10 53. A(C 7,C 8,H 17) 120.17 0.000605 -0.08 120.09 54. A(C 7,C 8,C 9) 119.64 -0.001128 0.17 119.81 55. A(C 8,C 9,H 18) 120.17 -0.000065 -0.01 120.16 56. A(C 3,C 9,H 18) 118.72 -0.000241 0.05 118.78 57. A(C 3,C 9,C 8) 121.11 0.000305 -0.05 121.06 58. A(C 11,C 10,H 21) 120.09 0.000219 -0.05 120.04 59. A(C 4,C 10,H 21) 118.64 -0.000276 0.05 118.69 60. A(C 4,C 10,C 11) 121.26 0.000045 -0.00 121.25 61. A(C 12,C 11,H 22) 120.26 0.000714 -0.10 120.16 62. A(C 10,C 11,H 22) 120.17 0.000174 -0.04 120.13 63. A(C 10,C 11,C 12) 119.57 -0.000889 0.13 119.70 64. A(C 11,C 12,H 19) 120.12 0.000199 -0.03 120.10 65. A(C 11,C 12,C 13) 120.52 0.000373 -0.06 120.45 66. A(C 13,C 12,H 19) 119.36 -0.000571 0.09 119.45 67. A(C 12,C 13,C 14) 120.20 0.000617 -0.11 120.09 68. A(C 14,C 13,H 20) 121.14 -0.000028 -0.03 121.11 69. A(C 12,C 13,H 20) 118.62 -0.000592 0.12 118.74 70. A(C 4,C 14,C 13) 119.26 -0.001560 0.22 119.48 71. A(C 13,C 14,N 23) 121.14 0.001186 -0.10 121.04 72. A(C 4,C 14,N 23) 119.59 0.000371 -0.10 119.48 73. A(C 14,N 23,C 24) 118.99 -0.000387 0.20 119.20 74. A(C 5,N 23,C 24) 118.86 0.001699 -0.24 118.63 75. A(C 5,N 23,C 14) 122.06 -0.001315 0.06 122.12 76. A(H 26,C 24,H 27) 109.65 0.000605 -0.12 109.52 77. A(H 25,C 24,H 27) 109.78 0.000738 -0.12 109.66 78. A(N 23,C 24,H 27) 110.49 -0.001712 0.32 110.81 79. A(H 25,C 24,H 26) 108.39 0.000104 -0.10 108.29 80. A(N 23,C 24,H 26) 109.22 0.000387 -0.11 109.12 81. A(N 23,C 24,H 25) 109.28 -0.000090 0.11 109.39 82. D(C 5,C 3,C 1,H 2) 103.16 0.000214 -1.12 102.04 83. D(C 9,C 3,C 1,H 2) -75.23 -0.000157 -0.42 -75.65 84. D(C 9,C 3,C 1,H 0) 38.10 -0.000571 -0.12 37.98 85. D(C 5,C 3,C 1,C 4) -16.83 0.000079 -1.04 -17.87 86. D(C 5,C 3,C 1,H 0) -143.50 -0.000200 -0.83 -144.33 87. D(C 9,C 3,C 1,C 4) 164.77 -0.000292 -0.34 164.44 88. D(C 10,C 4,C 1,H 0) -37.98 0.000454 0.61 -37.37 89. D(C 14,C 4,C 1,C 3) 17.50 -0.000130 1.13 18.62 90. D(C 14,C 4,C 1,H 2) -102.50 -0.000043 1.16 -101.34 91. D(C 10,C 4,C 1,H 2) 75.34 0.000234 0.86 76.20 92. D(C 10,C 4,C 1,C 3) -164.66 0.000147 0.83 -163.83 93. D(C 14,C 4,C 1,H 0) 144.18 0.000176 0.90 145.08 94. D(C 6,C 5,C 3,C 9) -1.57 -0.000295 0.68 -0.89 95. D(C 6,C 5,C 3,C 1) -180.00 -0.000618 1.35 -178.64 96. D(N 23,C 5,C 3,C 1) 1.93 -0.000068 0.28 2.21 97. D(N 23,C 5,C 3,C 9) -179.64 0.000256 -0.40 -180.04 98. D(H 15,C 6,C 5,N 23) 1.64 -0.000297 0.34 1.98 99. D(H 15,C 6,C 5,C 3) -176.41 0.000278 -0.75 -177.16 100. D(C 7,C 6,C 5,N 23) 179.53 -0.000226 0.28 179.81 101. D(C 7,C 6,C 5,C 3) 1.48 0.000349 -0.81 0.67 102. D(H 16,C 7,C 6,H 15) -1.68 -0.000177 0.37 -1.31 103. D(H 16,C 7,C 6,C 5) -179.62 -0.000213 0.43 -179.19 104. D(C 8,C 7,C 6,H 15) 177.72 -0.000141 0.30 178.03 105. D(C 8,C 7,C 6,C 5) -0.22 -0.000177 0.36 0.15 106. D(H 17,C 8,C 7,H 16) -0.53 0.000115 -0.13 -0.66 107. D(H 17,C 8,C 7,C 6) -179.93 0.000075 -0.06 -179.99 108. D(C 9,C 8,C 7,H 16) 178.45 -0.000041 0.15 178.59 109. D(C 9,C 8,C 7,C 6) -0.96 -0.000081 0.22 -0.74 110. D(H 18,C 9,C 3,C 1) -1.64 0.000184 -0.47 -2.11 111. D(C 8,C 9,C 3,C 5) 0.42 0.000069 -0.10 0.31 112. D(C 8,C 9,C 3,C 1) 178.83 0.000406 -0.81 178.02 113. D(H 18,C 9,C 8,H 17) 0.30 0.000213 -0.41 -0.11 114. D(H 18,C 9,C 8,C 7) -178.67 0.000368 -0.69 -179.36 115. D(C 3,C 9,C 8,H 17) 179.83 -0.000013 -0.07 179.76 116. D(C 3,C 9,C 8,C 7) 0.85 0.000142 -0.35 0.50 117. D(H 18,C 9,C 3,C 5) 179.95 -0.000154 0.24 180.18 118. D(H 21,C 10,C 4,C 14) -179.43 0.000085 -0.19 -179.62 119. D(H 21,C 10,C 4,C 1) 2.71 -0.000159 0.11 2.81 120. D(C 11,C 10,C 4,C 14) -0.60 -0.000559 0.42 -0.18 121. D(C 11,C 10,C 4,C 1) -178.47 -0.000803 0.71 -177.75 122. D(H 22,C 11,C 10,H 21) -0.67 -0.000667 0.91 0.24 123. D(H 22,C 11,C 10,C 4) -179.48 -0.000008 0.30 -179.18 124. D(C 12,C 11,C 10,H 21) 179.48 -0.000119 0.22 179.70 125. D(C 12,C 11,C 10,C 4) 0.67 0.000540 -0.39 0.28 126. D(H 19,C 12,C 11,H 22) 0.42 0.000143 -0.22 0.19 127. D(H 19,C 12,C 11,C 10) -179.73 -0.000406 0.47 -179.26 128. D(C 13,C 12,C 11,H 22) 179.84 0.000296 -0.47 179.37 129. D(C 13,C 12,C 11,C 10) -0.31 -0.000253 0.23 -0.08 130. D(H 20,C 13,C 12,H 19) 1.80 0.000203 -0.36 1.45 131. D(H 20,C 13,C 12,C 11) -177.62 0.000047 -0.11 -177.73 132. D(C 14,C 13,C 12,H 19) 179.32 0.000138 -0.33 178.99 133. D(C 14,C 13,C 12,C 11) -0.10 -0.000018 -0.09 -0.19 134. D(N 23,C 14,C 13,H 20) -1.05 0.000070 0.03 -1.02 135. D(C 4,C 14,C 13,H 20) 177.63 -0.000073 0.13 177.75 136. D(C 4,C 14,C 13,C 12) 0.17 0.000007 0.11 0.28 137. D(N 23,C 14,C 4,C 10) 178.88 0.000145 -0.18 178.69 138. D(N 23,C 14,C 4,C 1) -3.25 0.000360 -0.46 -3.71 139. D(N 23,C 14,C 13,C 12) -178.51 0.000150 0.02 -178.49 140. D(C 13,C 14,C 4,C 10) 0.18 0.000274 -0.28 -0.10 141. D(C 13,C 14,C 4,C 1) 178.05 0.000489 -0.55 177.50 142. D(C 24,N 23,C 5,C 3) -169.29 -0.000317 0.90 -168.39 143. D(C 14,N 23,C 5,C 6) -164.04 0.000387 -0.52 -164.56 144. D(C 14,N 23,C 5,C 3) 14.00 -0.000241 0.58 14.58 145. D(C 24,N 23,C 14,C 13) -11.35 -0.000007 -0.69 -12.04 146. D(C 24,N 23,C 14,C 4) 169.97 0.000162 -0.80 169.17 147. D(C 5,N 23,C 14,C 13) 165.35 -0.000016 -0.39 164.96 148. D(C 5,N 23,C 14,C 4) -13.33 0.000152 -0.49 -13.82 149. D(C 24,N 23,C 5,C 6) 12.67 0.000312 -0.20 12.47 150. D(H 27,C 24,N 23,C 14) 88.22 -0.000083 1.41 89.64 151. D(H 27,C 24,N 23,C 5) -88.58 0.000024 1.09 -87.49 152. D(H 26,C 24,N 23,C 14) -151.08 -0.000159 1.39 -149.69 153. D(H 26,C 24,N 23,C 5) 32.11 -0.000052 1.07 33.18 154. D(H 25,C 24,N 23,C 14) -32.67 0.000141 1.26 -31.40 155. D(H 25,C 24,N 23,C 5) 150.52 0.000248 0.94 151.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.075481 -0.778488 0.315379 C 0.010001 0.122159 -0.297276 H -0.032783 -0.249551 -1.335129 C 1.322270 0.770778 -0.101886 C -1.148611 1.013197 -0.089716 C 1.423632 2.175810 -0.122051 C 2.677993 2.784736 0.035670 C 3.799069 2.012527 0.194524 C 3.704728 0.622585 0.197800 C 2.472119 0.018271 0.055345 C -2.418481 0.494826 0.091666 C -3.512168 1.318512 0.240493 C -3.345214 2.700488 0.203139 C -2.099092 3.245853 0.020900 C -0.979994 2.411214 -0.125503 H 2.778099 3.859036 0.069546 H 4.758932 2.493535 0.328470 H 4.593846 0.018739 0.323804 H 2.390850 -1.061982 0.067458 H -4.198478 3.353967 0.331391 H -1.995689 4.320931 0.033476 H -2.541263 -0.581072 0.124749 H -4.495054 0.893659 0.394568 N 0.286688 2.939461 -0.279060 C 0.433733 4.355719 -0.551953 H -0.420043 4.702777 -1.123673 H 1.327931 4.512079 -1.146555 H 0.509398 4.924116 0.377383 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.142638 -1.471129 0.595980 1 C 6.0000 0 12.011 0.018899 0.230847 -0.561770 2 H 1.0000 0 1.008 -0.061950 -0.471583 -2.523028 3 C 6.0000 0 12.011 2.498728 1.456559 -0.192536 4 C 6.0000 0 12.011 -2.170560 1.914666 -0.169538 5 C 6.0000 0 12.011 2.690275 4.111686 -0.230643 6 C 6.0000 0 12.011 5.060673 5.262389 0.067406 7 C 6.0000 0 12.011 7.179200 3.803125 0.367598 8 C 6.0000 0 12.011 7.000922 1.176515 0.373788 9 C 6.0000 0 12.011 4.671628 0.034527 0.104586 10 C 6.0000 0 12.011 -4.570267 0.935085 0.173223 11 C 6.0000 0 12.011 -6.637036 2.491627 0.454465 12 C 6.0000 0 12.011 -6.321538 5.103184 0.383877 13 C 6.0000 0 12.011 -3.966709 6.133773 0.039494 14 C 6.0000 0 12.011 -1.851921 4.556533 -0.237166 15 H 1.0000 0 1.008 5.249846 7.292521 0.131423 16 H 1.0000 0 1.008 8.993078 4.712098 0.620719 17 H 1.0000 0 1.008 8.681112 0.035411 0.611901 18 H 1.0000 0 1.008 4.518051 -2.006855 0.127477 19 H 1.0000 0 1.008 -7.933973 6.338078 0.626239 20 H 1.0000 0 1.008 -3.771305 8.165376 0.063260 21 H 1.0000 0 1.008 -4.802292 -1.098067 0.235742 22 H 1.0000 0 1.008 -8.494422 1.688770 0.745625 23 N 7.0000 0 14.007 0.541763 5.554775 -0.527347 24 C 6.0000 0 12.011 0.819637 8.231116 -1.043039 25 H 1.0000 0 1.008 -0.793765 8.886960 -2.123434 26 H 1.0000 0 1.008 2.509427 8.526593 -2.166674 27 H 1.0000 0 1.008 0.962622 9.305230 0.713151 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092619666607 0.00000000 0.00000000 H 2 1 0 1.103239818141 104.28386153 0.00000000 C 2 1 3 1.476798285500 110.93875022 244.11886026 C 2 1 3 1.476283109185 110.93364392 115.75792110 C 4 2 1 1.408828587680 120.00405488 215.67420873 C 6 4 2 1.403241335152 119.70133764 181.36092287 C 7 6 4 1.370530634866 119.98204152 0.67219191 C 8 7 6 1.393143884524 120.46574432 0.14809297 C 9 8 7 1.380150040182 119.80772156 359.26133011 C 5 2 1 1.383538540609 120.83921915 322.62885957 C 11 5 2 1.377229212136 121.26277991 182.23890843 C 12 11 5 1.392525368646 119.69848971 0.27500976 C 13 12 11 1.372389950416 120.45071408 359.91687824 C 14 13 12 1.403722117544 120.09630579 359.80525458 H 7 6 4 1.079485742071 121.21702183 182.84006855 H 8 7 6 1.081964132020 119.31020881 180.81026094 H 9 8 7 1.082145249520 120.09007984 180.00702014 H 10 9 8 1.083373577562 120.16167938 180.63927598 H 13 12 11 1.082377745410 120.09771658 180.74175970 H 14 13 12 1.080112241354 118.74487474 182.26940247 H 11 5 2 1.083386637982 118.69225958 2.81072371 H 12 11 5 1.081806059426 120.13359106 180.82156146 N 6 4 2 1.378570054640 119.65285893 2.20793922 C 24 6 4 1.449786208252 118.61508113 191.60769827 H 25 24 6 1.084549237102 109.38919237 151.47466019 H 25 24 6 1.085168291514 109.11527334 33.18194311 H 25 24 6 1.092000866178 110.81240154 272.50782735 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064751938424 0.00000000 0.00000000 H 2 1 0 2.084821116324 104.28386153 0.00000000 C 2 1 3 2.790744314640 110.93875022 244.11886026 C 2 1 3 2.789770772493 110.93364392 115.75792110 C 4 2 1 2.662300200355 120.00405488 215.67420873 C 6 4 2 2.651741823235 119.70133764 181.36092287 C 7 6 4 2.589927558046 119.98204152 0.67219191 C 8 7 6 2.632660406898 120.46574432 0.14809297 C 9 8 7 2.608105599664 119.80772156 359.26133011 C 5 2 1 2.614508937476 120.83921915 322.62885957 C 11 5 2 2.602586034573 121.26277991 182.23890843 C 12 11 5 2.631491581278 119.69848971 0.27500976 C 13 12 11 2.593441155232 120.45071408 359.91687824 C 14 13 12 2.652650370286 120.09630579 359.80525458 H 7 6 4 2.039932417986 121.21702183 182.84006855 H 8 7 6 2.044615896244 119.31020881 180.81026094 H 9 8 7 2.044958158716 120.09007984 180.00702014 H 10 9 8 2.047279362318 120.16167938 180.63927598 H 13 12 11 2.045397512277 120.09771658 180.74175970 H 14 13 12 2.041116330054 118.74487474 182.26940247 H 11 5 2 2.047304042936 118.69225958 2.81072371 H 12 11 5 2.044317182333 120.13359106 180.82156146 N 6 4 2 2.605119859694 119.65285893 2.20793922 C 24 6 4 2.739698886332 118.61508113 191.60769827 H 25 24 6 2.049501036875 109.38919237 151.47466019 H 25 24 6 2.050670880176 109.11527334 33.18194311 H 25 24 6 2.063582575081 110.81240154 272.50782735 ************************************************************ * 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 ... 5.690e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31645 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31645 Total number of batches ... 509 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 130.22 (60.01%) Average number of basis functions per batch ... 335.29 (61.75%) Average number of large shells per batch ... 97.12 (74.59%) Average number of large basis fcns per batch ... 243.03 (72.48%) Maximum spatial batch extension ... 17.91, 14.52, 16.66 au Average spatial batch extension ... 0.41, 0.42, 0.48 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11692 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11692 Total number of batches ... 198 Average number of points per batch ... 59 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.15 (63.67%) Average number of basis functions per batch ... 360.23 (66.34%) Average number of large shells per batch ... 103.85 (75.17%) Average number of large basis fcns per batch ... 262.46 (72.86%) Maximum spatial batch extension ... 13.64, 14.35, 14.46 au Average spatial batch extension ... 0.46, 0.56, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14745 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14745 Total number of batches ... 244 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 136.34 (62.83%) Average number of basis functions per batch ... 353.59 (65.12%) Average number of large shells per batch ... 102.31 (75.04%) Average number of large basis fcns per batch ... 257.19 (72.74%) Maximum spatial batch extension ... 13.64, 15.54, 15.62 au Average spatial batch extension ... 0.44, 0.48, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27696 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27696 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.60 (60.64%) Average number of basis functions per batch ... 339.42 (62.51%) Average number of large shells per batch ... 98.14 (74.58%) Average number of large basis fcns per batch ... 246.49 (72.62%) Maximum spatial batch extension ... 19.92, 13.47, 14.80 au Average spatial batch extension ... 0.43, 0.43, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.540 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 798 GEPOL Volume ... 1613.0773 GEPOL Surface-area ... 821.7602 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 -594.7979681060 0.000000000000 0.00339849 0.00004521 0.0056596 0.004348022 1 -594.7985416324 -0.000573526419 0.00562111 0.00007605 0.0045582 0.003791102 2 -594.7991644902 -0.000622857775 0.00830946 0.00012287 0.0043927 0.003125725 3 -594.7999819894 -0.000817499217 0.01017303 0.00018321 0.0025680 0.001973251 4 -594.8004991967 -0.000517207248 0.00036399 0.00000497 0.0003403 0.000264018 *** 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 -594.80050280 -0.0000035986 0.000176 0.000176 0.000142 0.000002 *** Restarting incremental Fock matrix formation *** 6 -594.80050403 -0.0000012383 0.000078 0.000973 0.000130 0.000002 7 -594.80050390 0.0000001314 0.000122 0.000271 0.000065 0.000001 8 -594.80050447 -0.0000005640 0.000026 0.000220 0.000049 0.000001 9 -594.80050443 0.0000000333 0.000034 0.000075 0.000029 0.000000 10 -594.80050450 -0.0000000670 0.000005 0.000032 0.000017 0.000000 11 -594.80050453 -0.0000000265 0.000006 0.000019 0.000008 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120950 ( 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 ... 120950 Total number of batches ... 1903 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.84 (54.77%) Average number of basis functions per batch ... 302.36 (55.68%) Average number of large shells per batch ... 86.57 (72.85%) Average number of large basis fcns per batch ... 213.32 (70.55%) Maximum spatial batch extension ... 19.54, 17.76, 14.65 au Average spatial batch extension ... 0.28, 0.29, 0.30 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000347687 Integrated number of electrons ... 103.000086976 Previous integrated no of electrons ... 103.009440861 Old exchange energy = -9.717196256 Eh New exchange energy = -9.717161906 Eh Exchange energy change after final integration = 0.000034350 Eh Total energy after final integration = -594.800122501 Eh Final COS-X integration done in = 12.793 sec Total Energy : -594.80012250 Eh -16185.33418 eV Last Energy change ... -1.1764e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760632 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010632 Total SCF time: 0 days 0 hours 1 min 49 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800122500809 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000097004 -0.000263570 -0.000334019 2 C : -0.000071944 0.001207444 0.002208410 3 H : -0.000001548 0.000151405 -0.000434715 4 C : 0.000217389 -0.000476234 -0.000608123 5 C : -0.000264983 -0.000106995 -0.000513921 6 C : 0.000991733 0.001507943 -0.000336444 7 C : -0.000317600 -0.000988140 -0.000083231 8 C : -0.000534096 0.001172149 -0.000003107 9 C : -0.000180518 -0.000643663 0.000015259 10 C : -0.000031029 0.000186845 0.000052265 11 C : -0.001811540 0.002067336 -0.000603302 12 C : 0.000772773 -0.002143574 0.000328513 13 C : 0.000122799 -0.000160398 0.000069631 14 C : 0.000087594 -0.001852335 -0.000264194 15 C : -0.000969044 0.001189890 -0.000250761 16 H : 0.000682340 -0.000403705 0.000249404 17 H : -0.000535459 -0.000208270 -0.000027356 18 H : -0.000446658 0.000373139 0.000005760 19 H : -0.000000697 0.000490071 0.000104289 20 H : 0.000030751 -0.000318991 0.000030392 21 H : -0.000604928 0.000060978 0.000403368 22 H : -0.000113775 0.000620714 0.000168853 23 H : 0.000758755 0.000391117 0.000143241 24 N : 0.001126784 -0.001075718 0.000094540 25 C : 0.000214111 -0.000307389 0.000418231 26 H : -0.000200332 -0.000065336 -0.000310267 27 H : 0.000522741 -0.000305887 -0.000207713 28 H : 0.000097239 0.000068779 0.000198830 Difference to translation invariance: : -0.0005561436 0.0001676064 0.0005138291 Norm of the cartesian gradient ... 0.0063484029 RMS gradient ... 0.0006926675 MAX gradient ... 0.0022084103 ------- TIMINGS ------- Total SCF gradient time ... 24.025 sec One electron gradient .... 0.277 sec ( 1.2%) Prescreening matrices .... 0.266 sec ( 1.1%) RI-J Coulomb gradient .... 2.270 sec ( 9.4%) COSX gradient .... 12.884 sec ( 53.6%) XC gradient .... 5.490 sec ( 22.9%) CPCM gradient .... 1.984 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.962 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800122501 Eh Current gradient norm .... 0.006348403 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 .... 0.996644668 Lowest eigenvalues of augmented Hessian: -0.000104225 0.002120605 0.016436268 0.017279252 0.020306130 Length of the computed step .... 0.082125459 The final length of the internal step .... 0.082125459 Converting the step to cartesian space: Initial RMS(Int)= 0.0065964756 Transforming coordinates: Iter 0: RMS(Cart)= 0.0128568546 RMS(Int)= 0.7132541440 Iter 1: RMS(Cart)= 0.0001167206 RMS(Int)= 0.0000692621 Iter 2: RMS(Cart)= 0.0000019530 RMS(Int)= 0.0000010642 Iter 3: RMS(Cart)= 0.0000000409 RMS(Int)= 0.0000000282 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0154398545 0.0000050000 NO RMS gradient 0.0005390667 0.0001000000 NO MAX gradient 0.0031572048 0.0003000000 NO RMS step 0.0065964756 0.0020000000 NO MAX step 0.0242121285 0.0040000000 NO ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.33 Max(Dihed) 1.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0926 0.000031 -0.0002 1.0924 2. B(H 2,C 1) 1.1032 0.000376 -0.0005 1.1027 3. B(C 3,C 1) 1.4768 -0.000523 0.0006 1.4774 4. B(C 4,C 1) 1.4763 -0.000782 0.0010 1.4773 5. B(C 5,C 3) 1.4088 -0.000279 0.0005 1.4094 6. B(C 6,C 5) 1.4032 -0.000650 0.0006 1.4038 7. B(C 7,C 6) 1.3705 -0.001377 0.0007 1.3713 8. B(C 8,C 7) 1.3931 -0.000088 0.0001 1.3933 9. B(C 9,C 8) 1.3802 -0.000748 0.0008 1.3810 10. B(C 9,C 3) 1.3832 -0.000690 0.0002 1.3833 11. B(C 10,C 4) 1.3835 -0.000163 -0.0001 1.3835 12. B(C 11,C 10) 1.3772 -0.003157 0.0016 1.3789 13. B(C 12,C 11) 1.3925 -0.000815 0.0004 1.3930 14. B(C 13,C 12) 1.3724 0.000109 -0.0003 1.3721 15. B(C 14,C 4) 1.4086 -0.000457 0.0003 1.4089 16. B(C 14,C 13) 1.4037 -0.000221 0.0004 1.4042 17. B(H 15,C 6) 1.0795 -0.000335 0.0002 1.0797 18. B(H 16,C 7) 1.0820 -0.000558 0.0005 1.0825 19. B(H 17,C 8) 1.0821 -0.000557 0.0006 1.0828 20. B(H 18,C 9) 1.0834 -0.000483 0.0005 1.0838 21. B(H 19,C 12) 1.0824 -0.000235 0.0002 1.0826 22. B(H 20,C 13) 1.0801 0.000003 -0.0001 1.0800 23. B(H 21,C 10) 1.0834 -0.000595 0.0006 1.0839 24. B(H 22,C 11) 1.0818 -0.000841 0.0009 1.0827 25. B(N 23,C 14) 1.3810 0.001902 -0.0025 1.3785 26. B(N 23,C 5) 1.3786 -0.000558 -0.0007 1.3778 27. B(C 24,N 23) 1.4498 -0.000552 -0.0006 1.4492 28. B(H 25,C 24) 1.0845 0.000293 -0.0006 1.0839 29. B(H 26,C 24) 1.0852 0.000526 -0.0000 1.0851 30. B(H 27,C 24) 1.0920 0.000194 -0.0003 1.0917 31. A(H 0,C 1,H 2) 104.28 0.000033 0.21 104.49 32. A(H 0,C 1,C 3) 110.94 -0.000081 -0.05 110.89 33. A(H 2,C 1,C 3) 107.87 -0.000329 0.12 107.99 34. A(H 0,C 1,C 4) 110.93 -0.000199 -0.03 110.90 35. A(H 2,C 1,C 4) 107.77 -0.000274 0.10 107.87 36. A(C 3,C 1,C 4) 114.44 0.000767 -0.30 114.14 37. A(C 5,C 3,C 9) 118.97 0.000050 -0.10 118.88 38. A(C 1,C 3,C 9) 120.98 -0.000097 0.14 121.12 39. A(C 1,C 3,C 5) 120.00 0.000051 -0.06 119.95 40. A(C 1,C 4,C 14) 120.10 -0.000040 -0.04 120.06 41. A(C 1,C 4,C 10) 120.84 -0.000556 0.19 121.03 42. A(C 10,C 4,C 14) 119.02 0.000603 -0.16 118.85 43. A(C 6,C 5,N 23) 120.64 0.000683 -0.18 120.47 44. A(C 3,C 5,N 23) 119.65 -0.000542 0.03 119.68 45. A(C 3,C 5,C 6) 119.70 -0.000142 0.16 119.86 46. A(C 7,C 6,H 15) 118.77 -0.000850 0.17 118.94 47. A(C 5,C 6,H 15) 121.22 0.000704 -0.09 121.13 48. A(C 5,C 6,C 7) 119.98 0.000142 -0.09 119.89 49. A(C 8,C 7,H 16) 120.22 -0.000008 0.02 120.24 50. A(C 6,C 7,H 16) 119.31 -0.000085 0.02 119.33 51. A(C 6,C 7,C 8) 120.47 0.000093 -0.04 120.42 52. A(C 9,C 8,H 17) 120.10 0.000113 -0.07 120.03 53. A(C 7,C 8,H 17) 120.09 -0.000024 -0.03 120.06 54. A(C 7,C 8,C 9) 119.81 -0.000089 0.10 119.91 55. A(C 8,C 9,H 18) 120.16 0.000033 -0.02 120.14 56. A(C 3,C 9,H 18) 118.78 0.000022 0.04 118.81 57. A(C 3,C 9,C 8) 121.06 -0.000054 -0.02 121.04 58. A(C 11,C 10,H 21) 120.04 -0.000628 0.03 120.08 59. A(C 4,C 10,H 21) 118.69 -0.000248 0.05 118.74 60. A(C 4,C 10,C 11) 121.26 0.000872 -0.08 121.19 61. A(C 12,C 11,H 22) 120.17 0.000245 -0.08 120.09 62. A(C 10,C 11,H 22) 120.13 0.000360 -0.08 120.05 63. A(C 10,C 11,C 12) 119.70 -0.000605 0.16 119.86 64. A(C 11,C 12,H 19) 120.10 -0.000375 0.05 120.14 65. A(C 11,C 12,C 13) 120.45 0.000281 -0.07 120.38 66. A(C 13,C 12,H 19) 119.45 0.000094 0.02 119.47 67. A(C 12,C 13,C 14) 120.10 0.000502 -0.14 119.95 68. A(C 14,C 13,H 20) 121.11 0.000391 -0.08 121.03 69. A(C 12,C 13,H 20) 118.74 -0.000904 0.22 118.97 70. A(C 4,C 14,C 13) 119.47 -0.001654 0.29 119.76 71. A(C 13,C 14,N 23) 121.02 0.002461 -0.33 120.70 72. A(C 4,C 14,N 23) 119.49 -0.000810 0.06 119.55 73. A(C 14,N 23,C 24) 119.18 0.001064 -0.01 119.18 74. A(C 5,N 23,C 24) 118.62 -0.001700 0.10 118.72 75. A(C 5,N 23,C 14) 122.13 0.000639 -0.12 122.01 76. A(H 26,C 24,H 27) 109.53 0.000163 -0.10 109.43 77. A(H 25,C 24,H 27) 109.67 0.000204 -0.14 109.53 78. A(N 23,C 24,H 27) 110.81 0.000123 0.14 110.95 79. A(H 25,C 24,H 26) 108.28 0.000208 -0.05 108.23 80. A(N 23,C 24,H 26) 109.12 -0.000638 0.06 109.17 81. A(N 23,C 24,H 25) 109.39 -0.000061 0.09 109.48 82. D(C 5,C 3,C 1,H 2) 102.04 -0.000043 -1.00 101.03 83. D(C 9,C 3,C 1,H 2) -75.66 -0.000149 -0.46 -76.12 84. D(C 9,C 3,C 1,H 0) 37.98 -0.000335 -0.17 37.81 85. D(C 5,C 3,C 1,C 4) -17.88 0.000052 -1.02 -18.90 86. D(C 5,C 3,C 1,H 0) -144.33 -0.000229 -0.71 -145.04 87. D(C 9,C 3,C 1,C 4) 164.43 -0.000054 -0.48 163.95 88. D(C 10,C 4,C 1,H 0) -37.37 0.000377 0.31 -37.06 89. D(C 14,C 4,C 1,C 3) 18.63 -0.000168 0.97 19.60 90. D(C 14,C 4,C 1,H 2) -101.35 -0.000041 0.94 -100.40 91. D(C 10,C 4,C 1,H 2) 76.21 0.000162 0.60 76.80 92. D(C 10,C 4,C 1,C 3) -163.82 0.000035 0.63 -163.19 93. D(C 14,C 4,C 1,H 0) 145.08 0.000174 0.66 145.73 94. D(C 6,C 5,C 3,C 9) -0.90 -0.000022 0.41 -0.49 95. D(C 6,C 5,C 3,C 1) -178.64 -0.000122 0.94 -177.70 96. D(N 23,C 5,C 3,C 1) 2.21 -0.000063 0.41 2.62 97. D(N 23,C 5,C 3,C 9) 179.95 0.000038 -0.12 179.83 98. D(H 15,C 6,C 5,N 23) 1.98 0.000042 -0.05 1.94 99. D(H 15,C 6,C 5,C 3) -177.16 0.000112 -0.59 -177.75 100. D(C 7,C 6,C 5,N 23) 179.82 -0.000075 0.08 179.90 101. D(C 7,C 6,C 5,C 3) 0.67 -0.000005 -0.46 0.21 102. D(H 16,C 7,C 6,H 15) -1.30 -0.000033 0.28 -1.03 103. D(H 16,C 7,C 6,C 5) -179.19 0.000049 0.15 -179.04 104. D(C 8,C 7,C 6,H 15) 178.03 -0.000061 0.29 178.32 105. D(C 8,C 7,C 6,C 5) 0.15 0.000020 0.16 0.31 106. D(H 17,C 8,C 7,H 16) -0.66 0.000012 -0.02 -0.68 107. D(H 17,C 8,C 7,C 6) -179.99 0.000041 -0.03 -180.02 108. D(C 9,C 8,C 7,H 16) 178.59 -0.000041 0.20 178.79 109. D(C 9,C 8,C 7,C 6) -0.74 -0.000012 0.18 -0.55 110. D(H 18,C 9,C 3,C 1) -2.10 0.000032 -0.37 -2.47 111. D(C 8,C 9,C 3,C 5) 0.31 0.000031 -0.07 0.25 112. D(C 8,C 9,C 3,C 1) 178.03 0.000136 -0.61 177.43 113. D(H 18,C 9,C 8,H 17) -0.11 0.000036 -0.26 -0.37 114. D(H 18,C 9,C 8,C 7) -179.36 0.000089 -0.48 -179.84 115. D(C 3,C 9,C 8,H 17) 179.76 -0.000070 -0.02 179.74 116. D(C 3,C 9,C 8,C 7) 0.50 -0.000017 -0.23 0.27 117. D(H 18,C 9,C 3,C 5) -179.82 -0.000073 0.17 -179.65 118. D(H 21,C 10,C 4,C 14) -179.61 0.000113 -0.31 -179.92 119. D(H 21,C 10,C 4,C 1) 2.81 -0.000072 0.03 2.84 120. D(C 11,C 10,C 4,C 14) -0.18 -0.000295 0.05 -0.13 121. D(C 11,C 10,C 4,C 1) -177.76 -0.000481 0.39 -177.37 122. D(H 22,C 11,C 10,H 21) 0.24 -0.000079 0.20 0.45 123. D(H 22,C 11,C 10,C 4) -179.18 0.000333 -0.16 -179.34 124. D(C 12,C 11,C 10,H 21) 179.70 -0.000135 0.47 180.17 125. D(C 12,C 11,C 10,C 4) 0.28 0.000277 0.11 0.38 126. D(H 19,C 12,C 11,H 22) 0.20 -0.000058 0.10 0.29 127. D(H 19,C 12,C 11,C 10) -179.26 -0.000003 -0.17 -179.43 128. D(C 13,C 12,C 11,H 22) 179.37 -0.000125 0.15 179.52 129. D(C 13,C 12,C 11,C 10) -0.08 -0.000070 -0.12 -0.21 130. D(H 20,C 13,C 12,H 19) 1.45 0.000092 -0.26 1.19 131. D(H 20,C 13,C 12,C 11) -177.73 0.000162 -0.31 -178.04 132. D(C 14,C 13,C 12,H 19) 178.99 -0.000184 0.03 179.01 133. D(C 14,C 13,C 12,C 11) -0.19 -0.000114 -0.02 -0.22 134. D(N 23,C 14,C 13,H 20) -1.02 -0.000042 0.22 -0.80 135. D(C 4,C 14,C 13,H 20) 177.76 -0.000226 0.47 178.23 136. D(C 4,C 14,C 13,C 12) 0.28 0.000089 0.18 0.47 137. D(N 23,C 14,C 4,C 10) 178.70 -0.000032 0.04 178.74 138. D(N 23,C 14,C 4,C 1) -3.70 0.000139 -0.30 -4.00 139. D(N 23,C 14,C 13,C 12) -178.50 0.000273 -0.07 -178.57 140. D(C 13,C 14,C 4,C 10) -0.10 0.000109 -0.19 -0.29 141. D(C 13,C 14,C 4,C 1) 177.50 0.000280 -0.52 176.98 142. D(C 24,N 23,C 5,C 3) -168.39 0.000090 0.24 -168.16 143. D(C 14,N 23,C 5,C 6) -164.57 0.000051 -0.15 -164.73 144. D(C 14,N 23,C 5,C 3) 14.57 -0.000016 0.39 14.96 145. D(C 24,N 23,C 14,C 13) -12.05 -0.000275 -0.05 -12.10 146. D(C 24,N 23,C 14,C 4) 169.17 -0.000081 -0.31 168.86 147. D(C 5,N 23,C 14,C 13) 164.97 -0.000248 -0.18 164.79 148. D(C 5,N 23,C 14,C 4) -13.81 -0.000054 -0.44 -14.25 149. D(C 24,N 23,C 5,C 6) 12.46 0.000157 -0.30 12.16 150. D(H 27,C 24,N 23,C 14) 89.63 0.000133 1.18 90.82 151. D(H 27,C 24,N 23,C 5) -87.49 0.000041 1.35 -86.14 152. D(H 26,C 24,N 23,C 14) -149.69 -0.000000 1.19 -148.50 153. D(H 26,C 24,N 23,C 5) 33.18 -0.000093 1.35 34.54 154. D(H 25,C 24,N 23,C 14) -31.40 -0.000159 1.22 -30.18 155. D(H 25,C 24,N 23,C 5) 151.47 -0.000252 1.39 152.86 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.075994 -0.789494 0.294149 C 0.010730 0.117882 -0.307959 H -0.028999 -0.238144 -1.350880 C 1.321047 0.766991 -0.097038 C -1.147298 1.008556 -0.088785 C 1.421104 2.172689 -0.115963 C 2.674557 2.786195 0.036331 C 3.797328 2.015860 0.198569 C 3.704026 0.625731 0.206958 C 2.472700 0.017439 0.062580 C -2.418333 0.493754 0.094193 C -3.509571 1.322965 0.245424 C -3.340946 2.705145 0.206917 C -2.093890 3.247295 0.023502 C -0.978437 2.406897 -0.122053 H 2.770520 3.861359 0.061036 H 4.757095 2.498729 0.330922 H 4.594456 0.023119 0.335160 H 2.395371 -1.063593 0.071204 H -4.193121 3.360550 0.334363 H -1.984595 4.321743 0.029467 H -2.545946 -0.582322 0.120817 H -4.494601 0.900352 0.398258 N 0.285113 2.935481 -0.277560 C 0.429990 4.350639 -0.553978 H -0.433802 4.701236 -1.106958 H 1.311623 4.505578 -1.167379 H 0.526812 4.921249 0.371661 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.143607 -1.491928 0.555860 1 C 6.0000 0 12.011 0.020277 0.222765 -0.581957 2 H 1.0000 0 1.008 -0.054801 -0.450027 -2.552793 3 C 6.0000 0 12.011 2.496416 1.449403 -0.183376 4 C 6.0000 0 12.011 -2.168079 1.905895 -0.167778 5 C 6.0000 0 12.011 2.685498 4.105787 -0.219138 6 C 6.0000 0 12.011 5.054180 5.265146 0.068656 7 C 6.0000 0 12.011 7.175911 3.809423 0.375241 8 C 6.0000 0 12.011 6.999594 1.182461 0.391094 9 C 6.0000 0 12.011 4.672725 0.032956 0.118259 10 C 6.0000 0 12.011 -4.569986 0.933060 0.177999 11 C 6.0000 0 12.011 -6.632128 2.500042 0.463784 12 C 6.0000 0 12.011 -6.313472 5.111983 0.391017 13 C 6.0000 0 12.011 -3.956878 6.136498 0.044412 14 C 6.0000 0 12.011 -1.848978 4.548375 -0.230646 15 H 1.0000 0 1.008 5.235525 7.296910 0.115341 16 H 1.0000 0 1.008 8.989607 4.721913 0.625353 17 H 1.0000 0 1.008 8.682264 0.043688 0.633360 18 H 1.0000 0 1.008 4.526596 -2.009900 0.134556 19 H 1.0000 0 1.008 -7.923851 6.350519 0.631855 20 H 1.0000 0 1.008 -3.750340 8.166911 0.055685 21 H 1.0000 0 1.008 -4.811141 -1.100429 0.228312 22 H 1.0000 0 1.008 -8.493565 1.701418 0.752599 23 N 7.0000 0 14.007 0.538786 5.547254 -0.524513 24 C 6.0000 0 12.011 0.812562 8.221516 -1.046867 25 H 1.0000 0 1.008 -0.819768 8.884048 -2.091847 26 H 1.0000 0 1.008 2.478608 8.514309 -2.206027 27 H 1.0000 0 1.008 0.995530 9.299814 0.702338 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092421748120 0.00000000 0.00000000 H 2 1 0 1.102732274182 104.49191533 0.00000000 C 2 1 3 1.477416599450 110.89479014 243.89003089 C 2 1 3 1.477283499894 110.90275062 115.96625254 C 4 2 1 1.409381833106 119.95059900 214.95901817 C 6 4 2 1.403825634674 119.85553812 182.30259012 C 7 6 4 1.371259755304 119.89483300 0.21090128 C 8 7 6 1.393281640350 120.42314448 0.31095030 C 9 8 7 1.380951825233 119.90551853 359.44548602 C 5 2 1 1.383484938909 121.02754684 322.93842798 C 11 5 2 1.378863103173 121.18550578 182.63289457 C 12 11 5 1.392959991634 119.86004405 0.38368796 C 13 12 11 1.372121304287 120.38294100 359.79209473 C 14 13 12 1.404168794314 119.95751529 359.78427090 H 7 6 4 1.079720299105 121.13258001 182.24927971 H 8 7 6 1.082511869625 119.32916657 180.96293468 H 9 8 7 1.082794328542 120.06080347 179.97950022 H 10 9 8 1.083829082150 120.14140556 180.16338071 H 13 12 11 1.082590031377 120.14396245 180.57071319 H 14 13 12 1.080009419519 118.96789871 181.96891152 H 11 5 2 1.083943688731 118.73860941 2.84345500 H 12 11 5 1.082702388352 120.05011394 180.66099347 N 6 4 2 1.377838890688 119.68357547 2.61744667 C 24 6 4 1.449161566387 118.72268692 191.84283348 H 25 24 6 1.083900695387 109.48197637 152.85386295 H 25 24 6 1.085147468890 109.17632374 34.53167456 H 25 24 6 1.091686401541 110.95031913 273.85293252 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064377926687 0.00000000 0.00000000 H 2 1 0 2.083861997240 104.49191533 0.00000000 C 2 1 3 2.791912758670 110.89479014 243.89003089 C 2 1 3 2.791661236960 110.90275062 115.96625254 C 4 2 1 2.663345682695 119.95059900 214.95901817 C 6 4 2 2.652845989312 119.85553812 182.30259012 C 7 6 4 2.591305395993 119.89483300 0.21090128 C 8 7 6 2.632920727682 120.42314448 0.31095030 C 9 8 7 2.609620753829 119.90551853 359.44548602 C 5 2 1 2.614407644942 121.02754684 322.93842798 C 11 5 2 2.605673641166 121.18550578 182.63289457 C 12 11 5 2.632312899698 119.86004405 0.38368796 C 13 12 11 2.592933487621 120.38294100 359.79209473 C 14 13 12 2.653494467053 119.95751529 359.78427090 H 7 6 4 2.040375666543 121.13258001 182.24927971 H 8 7 6 2.045650970309 119.32916657 180.96293468 H 9 8 7 2.046184740308 120.06080347 179.97950022 H 10 9 8 2.048140141243 120.14140556 180.16338071 H 13 12 11 2.045798674615 120.14396245 180.57071319 H 14 13 12 2.040922024947 118.96789871 181.96891152 H 11 5 2 2.048356716295 118.73860941 2.84345500 H 12 11 5 2.046010998528 120.05011394 180.66099347 N 6 4 2 2.603738160066 119.68357547 2.61744667 C 24 6 4 2.738518484277 118.72268692 191.84283348 H 25 24 6 2.048275470648 109.48197637 152.85386295 H 25 24 6 2.050631531120 109.17632374 34.53167456 H 25 24 6 2.062988323038 110.95031913 273.85293252 ************************************************************ * 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 ... 5.696e-06 Time for diagonalization ... 0.047 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 ... 0.089 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31650 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31650 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 130.68 (60.22%) Average number of basis functions per batch ... 335.72 (61.83%) Average number of large shells per batch ... 97.51 (74.62%) Average number of large basis fcns per batch ... 244.52 (72.83%) Maximum spatial batch extension ... 18.22, 14.02, 16.43 au Average spatial batch extension ... 0.42, 0.41, 0.48 au Time for grid setup = 0.166 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11691 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11691 Total number of batches ... 197 Average number of points per batch ... 59 Average number of grid points per atom ... 418 Average number of shells per batch ... 140.31 (64.66%) Average number of basis functions per batch ... 366.54 (67.50%) Average number of large shells per batch ... 106.04 (75.58%) Average number of large basis fcns per batch ... 269.50 (73.53%) Maximum spatial batch extension ... 13.63, 14.34, 14.72 au Average spatial batch extension ... 0.48, 0.57, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14747 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14747 Total number of batches ... 244 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 137.94 (63.57%) Average number of basis functions per batch ... 358.75 (66.07%) Average number of large shells per batch ... 103.97 (75.37%) Average number of large basis fcns per batch ... 261.84 (72.99%) Maximum spatial batch extension ... 13.63, 15.54, 15.61 au Average spatial batch extension ... 0.47, 0.50, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27695 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27695 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.84 (60.76%) Average number of basis functions per batch ... 339.74 (62.57%) Average number of large shells per batch ... 98.02 (74.34%) Average number of large basis fcns per batch ... 246.37 (72.52%) Maximum spatial batch extension ... 19.91, 13.48, 14.80 au Average spatial batch extension ... 0.43, 0.44, 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 = 0.523 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 797 GEPOL Volume ... 1612.8368 GEPOL Surface-area ... 821.7574 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 -594.8003008786 0.000000000000 0.00066852 0.00000894 0.0010169 0.002061040 1 -594.8003481479 -0.000047269310 0.00097404 0.00001426 0.0009195 0.001859373 2 -594.8004236333 -0.000075485400 0.00147695 0.00002242 0.0007392 0.001494265 3 -594.8005115790 -0.000087945681 0.00217195 0.00003348 0.0004455 0.000897147 *** 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 -594.80056149 -0.0000499087 0.000027 0.000027 0.000056 0.000001 *** Restarting incremental Fock matrix formation *** 5 -594.80056150 -0.0000000083 0.000020 0.000174 0.000037 0.000001 6 -594.80056146 0.0000000312 0.000034 0.000054 0.000020 0.000000 7 -594.80056152 -0.0000000514 0.000004 0.000033 0.000009 0.000000 8 -594.80056152 0.0000000007 0.000007 0.000022 0.000007 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120949 ( 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 ... 120949 Total number of batches ... 1901 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.75 (54.72%) Average number of basis functions per batch ... 302.28 (55.67%) Average number of large shells per batch ... 86.41 (72.76%) Average number of large basis fcns per batch ... 212.90 (70.43%) Maximum spatial batch extension ... 21.71, 17.77, 14.66 au Average spatial batch extension ... 0.27, 0.30, 0.29 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000365427 Integrated number of electrons ... 103.000068972 Previous integrated no of electrons ... 103.009539340 Old exchange energy = -9.716976653 Eh New exchange energy = -9.716940862 Eh Exchange energy change after final integration = 0.000035791 Eh Total energy after final integration = -594.800160279 Eh Final COS-X integration done in = 12.724 sec Total Energy : -594.80016028 Eh -16185.33521 eV Last Energy change ... 1.8459e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760751 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010751 Total SCF time: 0 days 0 hours 1 min 29 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800160279149 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000052076 -0.000142178 -0.000194832 2 C : 0.000147824 0.000456845 0.000719651 3 H : -0.000030897 0.000169885 -0.000273163 4 C : -0.000450566 -0.000776206 -0.000030453 5 C : 0.000367974 -0.000193170 -0.000252588 6 C : -0.000116175 0.001199978 0.000487935 7 C : -0.000237954 -0.000024729 -0.000349471 8 C : -0.000255778 0.000827003 -0.000111402 9 C : -0.000325333 -0.000318206 0.000009968 10 C : -0.000078448 0.000015599 0.000076116 11 C : -0.001233683 0.001469237 -0.000439535 12 C : 0.000909211 -0.001405003 0.000419482 13 C : 0.000214651 0.000157172 -0.000095623 14 C : 0.000354869 -0.000542455 -0.000236451 15 C : 0.000136959 0.000604696 -0.000023234 16 H : 0.000483555 -0.000211099 0.000066490 17 H : -0.000223812 -0.000001870 0.000094174 18 H : -0.000107447 0.000119397 0.000048269 19 H : 0.000004019 0.000172204 -0.000006596 20 H : -0.000006267 -0.000114653 0.000051413 21 H : -0.000177161 0.000216154 -0.000006073 22 H : -0.000097042 0.000197222 -0.000026381 23 H : 0.000203710 0.000181934 0.000145414 24 N : 0.000273084 -0.001165076 0.000012064 25 C : -0.000357788 -0.000759154 0.000632908 26 H : -0.000238496 0.000004386 0.000047466 27 H : 0.000276196 -0.000078296 -0.000179840 28 H : 0.000073886 0.000150324 -0.000136987 Difference to translation invariance: : -0.0005429855 0.0002099381 0.0004487210 Norm of the cartesian gradient ... 0.0039995406 RMS gradient ... 0.0004363857 MAX gradient ... 0.0014692369 ------- TIMINGS ------- Total SCF gradient time ... 23.949 sec One electron gradient .... 0.273 sec ( 1.1%) Prescreening matrices .... 0.264 sec ( 1.1%) RI-J Coulomb gradient .... 2.263 sec ( 9.5%) COSX gradient .... 12.855 sec ( 53.7%) XC gradient .... 5.583 sec ( 23.3%) CPCM gradient .... 1.984 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.962 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800160279 Eh Current gradient norm .... 0.003999541 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 .... 0.995749490 Lowest eigenvalues of augmented Hessian: -0.000049553 0.003102641 0.016407958 0.017339460 0.020330015 Length of the computed step .... 0.092496103 The final length of the internal step .... 0.092496103 Converting the step to cartesian space: Initial RMS(Int)= 0.0074294658 Transforming coordinates: Iter 0: RMS(Cart)= 0.0155086552 RMS(Int)= 0.0074308712 Iter 1: RMS(Cart)= 0.0001447544 RMS(Int)= 0.0000922561 Iter 2: RMS(Cart)= 0.0000030358 RMS(Int)= 0.0000017012 Iter 3: RMS(Cart)= 0.0000000700 RMS(Int)= 0.0000000499 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000377783 0.0000050000 NO RMS gradient 0.0002714275 0.0001000000 NO MAX gradient 0.0017030089 0.0003000000 NO RMS step 0.0074294658 0.0020000000 NO MAX step 0.0264419092 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.14 Max(Dihed) 1.52 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0924 0.000014 0.0002 1.0926 2. B(H 2,C 1) 1.1027 0.000217 -0.0003 1.1024 3. B(C 3,C 1) 1.4774 -0.000369 0.0002 1.4776 4. B(C 4,C 1) 1.4773 -0.000360 0.0003 1.4776 5. B(C 5,C 3) 1.4094 0.000343 0.0001 1.4095 6. B(C 6,C 5) 1.4038 -0.000224 0.0005 1.4043 7. B(C 7,C 6) 1.3713 -0.000795 0.0003 1.3716 8. B(C 8,C 7) 1.3933 0.000315 -0.0000 1.3933 9. B(C 9,C 8) 1.3810 -0.000152 -0.0001 1.3808 10. B(C 9,C 3) 1.3833 -0.000347 0.0004 1.3837 11. B(C 10,C 4) 1.3835 -0.000066 0.0002 1.3837 12. B(C 11,C 10) 1.3789 -0.001703 0.0002 1.3791 13. B(C 12,C 11) 1.3930 -0.000061 0.0002 1.3932 14. B(C 13,C 12) 1.3721 -0.000202 -0.0000 1.3721 15. B(C 14,C 4) 1.4089 -0.000414 0.0003 1.4092 16. B(C 14,C 13) 1.4042 -0.000487 0.0005 1.4047 17. B(H 15,C 6) 1.0797 -0.000172 0.0002 1.0799 18. B(H 16,C 7) 1.0825 -0.000176 0.0002 1.0827 19. B(H 17,C 8) 1.0828 -0.000131 0.0001 1.0829 20. B(H 18,C 9) 1.0838 -0.000167 0.0002 1.0840 21. B(H 19,C 12) 1.0826 -0.000080 0.0001 1.0827 22. B(H 20,C 13) 1.0800 0.000192 -0.0002 1.0798 23. B(H 21,C 10) 1.0839 -0.000180 0.0002 1.0842 24. B(H 22,C 11) 1.0827 -0.000253 0.0003 1.0830 25. B(N 23,C 14) 1.3785 -0.000935 0.0004 1.3789 26. B(N 23,C 5) 1.3778 -0.001266 0.0006 1.3784 27. B(C 24,N 23) 1.4492 -0.000770 0.0010 1.4501 28. B(H 25,C 24) 1.0839 0.000161 -0.0000 1.0839 29. B(H 26,C 24) 1.0851 0.000342 -0.0007 1.0844 30. B(H 27,C 24) 1.0917 -0.000053 0.0001 1.0918 31. A(H 0,C 1,H 2) 104.49 -0.000007 -0.09 104.40 32. A(H 0,C 1,C 3) 110.89 0.000089 -0.14 110.75 33. A(H 2,C 1,C 3) 107.99 -0.000018 0.13 108.12 34. A(H 0,C 1,C 4) 110.90 0.000068 -0.14 110.76 35. A(H 2,C 1,C 4) 107.86 -0.000061 0.13 108.00 36. A(C 3,C 1,C 4) 114.15 -0.000073 0.11 114.26 37. A(C 5,C 3,C 9) 118.87 -0.000220 0.01 118.88 38. A(C 1,C 3,C 9) 121.12 0.000256 -0.08 121.03 39. A(C 1,C 3,C 5) 119.95 -0.000037 0.09 120.04 40. A(C 1,C 4,C 14) 120.06 -0.000067 0.10 120.16 41. A(C 1,C 4,C 10) 121.03 0.000247 -0.09 120.94 42. A(C 10,C 4,C 14) 118.85 -0.000178 -0.00 118.85 43. A(C 6,C 5,N 23) 120.46 0.000036 0.00 120.46 44. A(C 3,C 5,N 23) 119.68 -0.000362 0.05 119.73 45. A(C 3,C 5,C 6) 119.86 0.000327 -0.05 119.80 46. A(C 7,C 6,H 15) 118.94 -0.000451 -0.01 118.94 47. A(C 5,C 6,H 15) 121.13 0.000614 -0.02 121.11 48. A(C 5,C 6,C 7) 119.89 -0.000165 0.03 119.92 49. A(C 8,C 7,H 16) 120.24 0.000073 -0.01 120.24 50. A(C 6,C 7,H 16) 119.33 -0.000086 -0.00 119.33 51. A(C 6,C 7,C 8) 120.42 0.000013 0.01 120.43 52. A(C 9,C 8,H 17) 120.03 -0.000050 0.02 120.05 53. A(C 7,C 8,H 17) 120.06 -0.000146 0.01 120.07 54. A(C 7,C 8,C 9) 119.91 0.000196 -0.03 119.88 55. A(C 8,C 9,H 18) 120.14 0.000065 -0.00 120.14 56. A(C 3,C 9,H 18) 118.81 0.000085 -0.03 118.78 57. A(C 3,C 9,C 8) 121.04 -0.000150 0.03 121.08 58. A(C 11,C 10,H 21) 120.08 -0.000295 0.02 120.09 59. A(C 4,C 10,H 21) 118.74 -0.000102 -0.02 118.71 60. A(C 4,C 10,C 11) 121.19 0.000396 0.01 121.19 61. A(C 12,C 11,H 22) 120.09 -0.000027 -0.00 120.09 62. A(C 10,C 11,H 22) 120.05 0.000139 0.00 120.06 63. A(C 10,C 11,C 12) 119.86 -0.000111 -0.00 119.86 64. A(C 11,C 12,H 19) 120.14 -0.000111 0.01 120.15 65. A(C 11,C 12,C 13) 120.38 0.000037 0.00 120.39 66. A(C 13,C 12,H 19) 119.47 0.000074 -0.01 119.46 67. A(C 12,C 13,C 14) 119.96 -0.000108 0.01 119.97 68. A(C 14,C 13,H 20) 121.04 0.000229 -0.00 121.04 69. A(C 12,C 13,H 20) 118.97 -0.000126 0.00 118.97 70. A(C 4,C 14,C 13) 119.76 -0.000038 -0.01 119.75 71. A(C 13,C 14,N 23) 120.69 0.000109 -0.03 120.66 72. A(C 4,C 14,N 23) 119.55 -0.000071 0.04 119.58 73. A(C 14,N 23,C 24) 119.18 -0.000384 -0.06 119.13 74. A(C 5,N 23,C 24) 118.72 -0.000206 0.07 118.79 75. A(C 5,N 23,C 14) 122.02 0.000589 -0.01 122.01 76. A(H 26,C 24,H 27) 109.43 -0.000056 0.01 109.44 77. A(H 25,C 24,H 27) 109.52 -0.000069 0.01 109.53 78. A(N 23,C 24,H 27) 110.95 0.000376 -0.03 110.92 79. A(H 25,C 24,H 26) 108.23 0.000142 0.00 108.24 80. A(N 23,C 24,H 26) 109.18 -0.000244 0.07 109.25 81. A(N 23,C 24,H 25) 109.48 -0.000155 -0.07 109.41 82. D(C 5,C 3,C 1,H 2) 101.03 -0.000159 1.25 102.28 83. D(C 9,C 3,C 1,H 2) -76.11 -0.000112 1.00 -75.11 84. D(C 9,C 3,C 1,H 0) 37.81 -0.000084 0.89 38.70 85. D(C 5,C 3,C 1,C 4) -18.90 -0.000023 0.93 -17.97 86. D(C 5,C 3,C 1,H 0) -145.04 -0.000131 1.14 -143.90 87. D(C 9,C 3,C 1,C 4) 163.95 0.000024 0.68 164.63 88. D(C 10,C 4,C 1,H 0) -37.06 0.000150 -1.03 -38.10 89. D(C 14,C 4,C 1,C 3) 19.60 -0.000018 -0.94 18.66 90. D(C 14,C 4,C 1,H 2) -100.40 0.000094 -1.26 -101.66 91. D(C 10,C 4,C 1,H 2) 76.80 0.000143 -1.14 75.66 92. D(C 10,C 4,C 1,C 3) -163.19 0.000032 -0.83 -164.02 93. D(C 14,C 4,C 1,H 0) 145.73 0.000101 -1.15 144.59 94. D(C 6,C 5,C 3,C 9) -0.49 0.000114 -0.31 -0.80 95. D(C 6,C 5,C 3,C 1) -177.70 0.000147 -0.55 -178.24 96. D(N 23,C 5,C 3,C 1) 2.62 0.000057 -0.37 2.25 97. D(N 23,C 5,C 3,C 9) 179.83 0.000024 -0.13 179.70 98. D(H 15,C 6,C 5,N 23) 1.93 0.000042 0.10 2.03 99. D(H 15,C 6,C 5,C 3) -177.75 -0.000048 0.28 -177.47 100. D(C 7,C 6,C 5,N 23) 179.89 -0.000055 0.11 180.00 101. D(C 7,C 6,C 5,C 3) 0.21 -0.000145 0.29 0.50 102. D(H 16,C 7,C 6,H 15) -1.03 0.000037 -0.10 -1.13 103. D(H 16,C 7,C 6,C 5) -179.04 0.000111 -0.11 -179.15 104. D(C 8,C 7,C 6,H 15) 178.32 -0.000008 -0.06 178.25 105. D(C 8,C 7,C 6,C 5) 0.31 0.000066 -0.07 0.24 106. D(H 17,C 8,C 7,H 16) -0.68 -0.000028 0.00 -0.68 107. D(H 17,C 8,C 7,C 6) 179.98 0.000018 -0.04 179.94 108. D(C 9,C 8,C 7,H 16) 178.79 -0.000004 -0.09 178.70 109. D(C 9,C 8,C 7,C 6) -0.55 0.000042 -0.13 -0.68 110. D(H 18,C 9,C 3,C 1) -2.47 -0.000059 0.27 -2.20 111. D(C 8,C 9,C 3,C 5) 0.25 -0.000007 0.12 0.36 112. D(C 8,C 9,C 3,C 1) 177.42 -0.000049 0.37 177.79 113. D(H 18,C 9,C 8,H 17) -0.37 -0.000041 0.12 -0.26 114. D(H 18,C 9,C 8,C 7) -179.84 -0.000064 0.20 -179.63 115. D(C 3,C 9,C 8,H 17) 179.74 -0.000051 0.02 179.75 116. D(C 3,C 9,C 8,C 7) 0.27 -0.000075 0.10 0.37 117. D(H 18,C 9,C 3,C 5) -179.65 -0.000017 0.02 -179.63 118. D(H 21,C 10,C 4,C 14) -179.92 0.000020 -0.06 -179.98 119. D(H 21,C 10,C 4,C 1) 2.84 -0.000031 -0.18 2.66 120. D(C 11,C 10,C 4,C 14) -0.13 -0.000229 -0.13 -0.26 121. D(C 11,C 10,C 4,C 1) -177.37 -0.000280 -0.24 -177.61 122. D(H 22,C 11,C 10,H 21) 0.45 -0.000012 -0.16 0.29 123. D(H 22,C 11,C 10,C 4) -179.34 0.000240 -0.09 -179.43 124. D(C 12,C 11,C 10,H 21) -179.83 0.000078 -0.05 -179.88 125. D(C 12,C 11,C 10,C 4) 0.38 0.000330 0.02 0.40 126. D(H 19,C 12,C 11,H 22) 0.29 -0.000015 0.05 0.35 127. D(H 19,C 12,C 11,C 10) -179.43 -0.000105 -0.06 -179.49 128. D(C 13,C 12,C 11,H 22) 179.51 -0.000058 0.15 179.67 129. D(C 13,C 12,C 11,C 10) -0.21 -0.000148 0.04 -0.17 130. D(H 20,C 13,C 12,H 19) 1.20 -0.000015 0.02 1.22 131. D(H 20,C 13,C 12,C 11) -178.03 0.000030 -0.08 -178.11 132. D(C 14,C 13,C 12,H 19) 179.01 -0.000171 0.11 179.12 133. D(C 14,C 13,C 12,C 11) -0.22 -0.000126 0.01 -0.21 134. D(N 23,C 14,C 13,H 20) -0.79 0.000047 -0.11 -0.90 135. D(C 4,C 14,C 13,H 20) 178.24 0.000057 -0.02 178.21 136. D(C 4,C 14,C 13,C 12) 0.47 0.000224 -0.12 0.35 137. D(N 23,C 14,C 4,C 10) 178.75 -0.000039 0.26 179.01 138. D(N 23,C 14,C 4,C 1) -3.99 0.000021 0.37 -3.62 139. D(N 23,C 14,C 13,C 12) -178.56 0.000215 -0.20 -178.76 140. D(C 13,C 14,C 4,C 10) -0.29 -0.000050 0.18 -0.12 141. D(C 13,C 14,C 4,C 1) 176.97 0.000010 0.28 177.25 142. D(C 24,N 23,C 5,C 3) -168.16 0.000050 -0.24 -168.40 143. D(C 14,N 23,C 5,C 6) -164.72 -0.000002 -0.10 -164.83 144. D(C 14,N 23,C 5,C 3) 14.96 0.000090 -0.28 14.68 145. D(C 24,N 23,C 14,C 13) -12.09 -0.000122 0.33 -11.76 146. D(C 24,N 23,C 14,C 4) 168.88 -0.000131 0.24 169.12 147. D(C 5,N 23,C 14,C 13) 164.77 -0.000156 0.37 165.14 148. D(C 5,N 23,C 14,C 4) -14.26 -0.000166 0.28 -13.97 149. D(C 24,N 23,C 5,C 6) 12.16 -0.000042 -0.06 12.10 150. D(H 27,C 24,N 23,C 14) 90.82 0.000081 -1.47 89.35 151. D(H 27,C 24,N 23,C 5) -86.15 0.000089 -1.52 -87.66 152. D(H 26,C 24,N 23,C 14) -148.50 0.000090 -1.43 -149.93 153. D(H 26,C 24,N 23,C 5) 34.53 0.000098 -1.47 33.06 154. D(H 25,C 24,N 23,C 14) -30.18 0.000028 -1.42 -31.60 155. D(H 25,C 24,N 23,C 5) 152.85 0.000035 -1.47 151.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.074093 -0.780333 0.324531 C 0.010658 0.115843 -0.294741 H -0.032561 -0.261143 -1.329816 C 1.322244 0.766917 -0.097222 C -1.147659 1.008878 -0.085535 C 1.422040 2.172730 -0.116903 C 2.676449 2.785574 0.034488 C 3.800131 2.014720 0.190494 C 3.707239 0.624574 0.195004 C 2.475061 0.017093 0.055643 C -2.419938 0.494404 0.091248 C -3.511741 1.323975 0.238184 C -3.342480 2.706348 0.201110 C -2.094620 3.248261 0.022570 C -0.978405 2.407437 -0.119663 H 2.772361 3.860799 0.063200 H 4.760539 2.497418 0.320378 H 4.598350 0.021551 0.317664 H 2.397151 -1.064093 0.064485 H -4.195157 3.362094 0.324177 H -1.985269 4.322530 0.028263 H -2.547562 -0.581894 0.117442 H -4.498103 0.901523 0.384701 N 0.285487 2.936677 -0.274431 C 0.428740 4.353814 -0.546508 H -0.424388 4.698750 -1.119208 H 1.322771 4.515587 -1.138547 H 0.499692 4.923843 0.381953 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.140016 -1.474615 0.613275 1 C 6.0000 0 12.011 0.020142 0.218912 -0.556979 2 H 1.0000 0 1.008 -0.061531 -0.493488 -2.512988 3 C 6.0000 0 12.011 2.498678 1.449263 -0.183723 4 C 6.0000 0 12.011 -2.168760 1.906503 -0.161637 5 C 6.0000 0 12.011 2.687265 4.105865 -0.220915 6 C 6.0000 0 12.011 5.057756 5.263972 0.065172 7 C 6.0000 0 12.011 7.181207 3.807270 0.359982 8 C 6.0000 0 12.011 7.005667 1.180274 0.368504 9 C 6.0000 0 12.011 4.677187 0.032301 0.105150 10 C 6.0000 0 12.011 -4.573020 0.934288 0.172434 11 C 6.0000 0 12.011 -6.636229 2.501951 0.450102 12 C 6.0000 0 12.011 -6.316373 5.114257 0.380043 13 C 6.0000 0 12.011 -3.958258 6.138323 0.042650 14 C 6.0000 0 12.011 -1.848917 4.549397 -0.226130 15 H 1.0000 0 1.008 5.239003 7.295852 0.119431 16 H 1.0000 0 1.008 8.996115 4.719437 0.605427 17 H 1.0000 0 1.008 8.689623 0.040726 0.600297 18 H 1.0000 0 1.008 4.529959 -2.010844 0.121858 19 H 1.0000 0 1.008 -7.927697 6.353437 0.612606 20 H 1.0000 0 1.008 -3.751614 8.168398 0.053409 21 H 1.0000 0 1.008 -4.814194 -1.099621 0.221933 22 H 1.0000 0 1.008 -8.500183 1.703632 0.726980 23 N 7.0000 0 14.007 0.539493 5.549515 -0.518600 24 C 6.0000 0 12.011 0.810201 8.227517 -1.032751 25 H 1.0000 0 1.008 -0.801976 8.879350 -2.114996 26 H 1.0000 0 1.008 2.499675 8.533223 -2.151542 27 H 1.0000 0 1.008 0.944282 9.304715 0.721786 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092617188294 0.00000000 0.00000000 H 2 1 0 1.102436881213 104.39641147 0.00000000 C 2 1 3 1.477554060213 110.76330877 243.85180190 C 2 1 3 1.477489682261 110.77461385 116.00598455 C 4 2 1 1.409488358682 120.03158288 216.10366068 C 6 4 2 1.404293642739 119.80237927 181.75235949 C 7 6 4 1.371573538422 119.92157898 0.49982233 C 8 7 6 1.393253623023 120.43190152 0.23921034 C 9 8 7 1.380839900904 119.87586796 359.32076604 C 5 2 1 1.383701638150 120.94434520 321.90400339 C 11 5 2 1.379062733082 121.19145852 182.39118878 C 12 11 5 1.393190192859 119.85829856 0.40512995 C 13 12 11 1.372115778655 120.38661300 359.83256462 C 14 13 12 1.404688810799 119.96309601 359.79237811 H 7 6 4 1.079875422042 121.11328498 182.53009450 H 8 7 6 1.082705667737 119.32780207 180.85386351 H 9 8 7 1.082940880292 120.07286657 179.94190362 H 10 9 8 1.084025055259 120.13862277 180.36450935 H 13 12 11 1.082684005842 120.14947808 180.50821201 H 14 13 12 1.079835392032 118.96798375 181.88795627 H 11 5 2 1.084154727224 118.71418755 2.66668804 H 12 11 5 1.082978600927 120.05492591 180.56768145 N 6 4 2 1.378470253829 119.73386414 2.24956987 C 24 6 4 1.450112688612 118.78910596 191.59772662 H 25 24 6 1.083878193713 109.41364600 151.39072886 H 25 24 6 1.084422190406 109.24835719 33.06079000 H 25 24 6 1.091790616504 110.92193260 272.33741183 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064747255090 0.00000000 0.00000000 H 2 1 0 2.083303785427 104.39641147 0.00000000 C 2 1 3 2.792172521865 110.76330877 243.85180190 C 2 1 3 2.792050865168 110.77461385 116.00598455 C 4 2 1 2.663546986859 120.03158288 216.10366068 C 6 4 2 2.653730396383 119.80237927 181.75235949 C 7 6 4 2.591898360152 119.92157898 0.49982233 C 8 7 6 2.632867782607 120.43190152 0.23921034 C 9 8 7 2.609409247499 119.87586796 359.32076604 C 5 2 1 2.614817147162 120.94434520 321.90400339 C 11 5 2 2.606050887022 121.19145852 182.39118878 C 12 11 5 2.632747916969 119.85829856 0.40512995 C 13 12 11 2.592923045691 120.38661300 359.83256462 C 14 13 12 2.654477155793 119.96309601 359.79237811 H 7 6 4 2.040668806412 121.11328498 182.53009450 H 8 7 6 2.046017195668 119.32780207 180.85386351 H 9 8 7 2.046461682980 120.07286657 179.94190362 H 10 9 8 2.048510476749 120.13862277 180.36450935 H 13 12 11 2.045976260619 120.14947808 180.50821201 H 14 13 12 2.040593160657 118.96798375 181.88795627 H 11 5 2 2.048755521250 118.71418755 2.66668804 H 12 11 5 2.046532964648 120.05492591 180.56768145 N 6 4 2 2.604931263494 119.73386414 2.24956987 C 24 6 4 2.740315844801 118.78910596 191.59772662 H 25 24 6 2.048232948646 109.41364600 151.39072886 H 25 24 6 2.049260953414 109.24835719 33.06079000 H 25 24 6 2.063185260778 110.92193260 272.33741183 ************************************************************ * 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 ... 5.705e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31644 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31644 Total number of batches ... 509 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 130.03 (59.92%) Average number of basis functions per batch ... 334.52 (61.61%) Average number of large shells per batch ... 96.78 (74.43%) Average number of large basis fcns per batch ... 242.20 (72.40%) Maximum spatial batch extension ... 17.91, 14.48, 18.46 au Average spatial batch extension ... 0.43, 0.42, 0.51 au Time for grid setup = 0.149 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11692 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11692 Total number of batches ... 199 Average number of points per batch ... 58 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.54 (63.84%) Average number of basis functions per batch ... 360.92 (66.47%) Average number of large shells per batch ... 104.08 (75.12%) Average number of large basis fcns per batch ... 263.15 (72.91%) Maximum spatial batch extension ... 13.64, 14.35, 14.45 au Average spatial batch extension ... 0.45, 0.57, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14750 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14750 Total number of batches ... 243 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 135.94 (62.64%) Average number of basis functions per batch ... 352.25 (64.87%) Average number of large shells per batch ... 101.34 (74.55%) Average number of large basis fcns per batch ... 254.53 (72.26%) Maximum spatial batch extension ... 13.64, 15.54, 15.30 au Average spatial batch extension ... 0.43, 0.48, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27690 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27690 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.37 (60.54%) Average number of basis functions per batch ... 338.77 (62.39%) Average number of large shells per batch ... 97.96 (74.57%) Average number of large basis fcns per batch ... 246.21 (72.68%) Maximum spatial batch extension ... 19.92, 13.48, 14.80 au Average spatial batch extension ... 0.44, 0.43, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.552 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 800 GEPOL Volume ... 1613.1660 GEPOL Surface-area ... 821.8722 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 -594.8002782316 0.000000000000 0.00029609 0.00000598 0.0011674 0.002048017 1 -594.8003319962 -0.000053764697 0.00061225 0.00001161 0.0010566 0.001849704 2 -594.8004197150 -0.000087718779 0.00099309 0.00001869 0.0008425 0.001480833 3 -594.8005199835 -0.000100268447 0.00150998 0.00002823 0.0005033 0.000888484 *** 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 -594.80057648 -0.0000565001 0.000013 0.000013 0.000015 0.000000 *** Restarting incremental Fock matrix formation *** 5 -594.80057645 0.0000000329 0.000008 0.000056 0.000010 0.000000 6 -594.80057640 0.0000000473 0.000018 0.000040 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120954 ( 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 ... 120954 Total number of batches ... 1903 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.74 (54.72%) Average number of basis functions per batch ... 302.21 (55.66%) Average number of large shells per batch ... 86.50 (72.85%) Average number of large basis fcns per batch ... 213.26 (70.57%) Maximum spatial batch extension ... 19.54, 17.76, 14.64 au Average spatial batch extension ... 0.28, 0.29, 0.29 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000366336 Integrated number of electrons ... 103.000062826 Previous integrated no of electrons ... 103.009574809 Old exchange energy = -9.716625308 Eh New exchange energy = -9.716592735 Eh Exchange energy change after final integration = 0.000032573 Eh Total energy after final integration = -594.800177512 Eh Final COS-X integration done in = 12.732 sec Total Energy : -594.80017751 Eh -16185.33568 eV Last Energy change ... -1.7863e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760750 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010750 Total SCF time: 0 days 0 hours 1 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800177512210 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000014467 -0.000052981 -0.000197943 2 C : 0.000072249 0.000359126 0.000798009 3 H : -0.000017998 0.000065544 -0.000197762 4 C : -0.000348273 -0.000791981 -0.000039018 5 C : 0.000241451 -0.000386585 -0.000155005 6 C : -0.000161926 0.000879908 0.000190123 7 C : -0.000274161 0.000144694 -0.000217185 8 C : -0.000134806 0.000535015 -0.000038501 9 C : -0.000280540 -0.000296176 -0.000006202 10 C : 0.000061403 0.000067068 0.000020392 11 C : -0.001106636 0.001328178 -0.000618785 12 C : 0.000859421 -0.001281708 0.000592498 13 C : 0.000198929 0.000254256 -0.000071685 14 C : 0.000027703 -0.000178846 -0.000149679 15 C : 0.000105515 0.000482770 0.000021975 16 H : 0.000414694 -0.000031003 0.000087546 17 H : -0.000087949 0.000028953 0.000064721 18 H : -0.000014432 0.000063784 0.000067657 19 H : -0.000006494 0.000047604 0.000025891 20 H : -0.000052417 -0.000059547 0.000003676 21 H : -0.000263212 0.000077277 0.000048885 22 H : -0.000071006 0.000047925 -0.000021578 23 H : 0.000015983 0.000114986 0.000104214 24 N : 0.000147024 -0.001062534 -0.000131290 25 C : -0.000092433 -0.000274218 0.000193071 26 H : 0.000039609 -0.000080692 0.000123689 27 H : 0.000156921 -0.000088056 0.000061187 28 H : 0.000050189 0.000254116 -0.000078416 Difference to translation invariance: : -0.0005356594 0.0001668790 0.0004804853 Norm of the cartesian gradient ... 0.0033993793 RMS gradient ... 0.0003709027 MAX gradient ... 0.0013281779 ------- TIMINGS ------- Total SCF gradient time ... 23.943 sec One electron gradient .... 0.273 sec ( 1.1%) Prescreening matrices .... 0.264 sec ( 1.1%) RI-J Coulomb gradient .... 2.257 sec ( 9.4%) COSX gradient .... 12.816 sec ( 53.5%) XC gradient .... 5.509 sec ( 23.0%) CPCM gradient .... 1.984 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.962 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800177512 Eh Current gradient norm .... 0.003399379 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 .... 0.997574516 Lowest eigenvalues of augmented Hessian: -0.000033333 0.002593579 0.016369306 0.017324361 0.020303037 Length of the computed step .... 0.069775891 The final length of the internal step .... 0.069775891 Converting the step to cartesian space: Initial RMS(Int)= 0.0056045344 Transforming coordinates: Iter 0: RMS(Cart)= 0.0111636653 RMS(Int)= 0.7136921339 Iter 1: RMS(Cart)= 0.0000731991 RMS(Int)= 0.0000478071 Iter 2: RMS(Cart)= 0.0000010661 RMS(Int)= 0.0000006629 Iter 3: RMS(Cart)= 0.0000000167 RMS(Int)= 0.0000000124 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000172331 0.0000050000 NO RMS gradient 0.0002043802 0.0001000000 NO MAX gradient 0.0013864995 0.0003000000 NO RMS step 0.0056045344 0.0020000000 NO MAX step 0.0191075511 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.19 Max(Dihed) 1.09 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(C 1,H 0) 1.0926 -0.000073 0.0003 1.0930 2. B(H 2,C 1) 1.1024 0.000180 -0.0006 1.1018 3. B(C 3,C 1) 1.4776 -0.000234 0.0004 1.4779 4. B(C 4,C 1) 1.4775 -0.000151 0.0003 1.4777 5. B(C 5,C 3) 1.4095 0.000400 -0.0003 1.4092 6. B(C 6,C 5) 1.4043 0.000012 0.0003 1.4046 7. B(C 7,C 6) 1.3716 -0.000408 0.0004 1.3720 8. B(C 8,C 7) 1.3933 0.000310 -0.0003 1.3929 9. B(C 9,C 8) 1.3808 -0.000076 -0.0000 1.3808 10. B(C 9,C 3) 1.3837 -0.000107 0.0002 1.3839 11. B(C 10,C 4) 1.3837 0.000014 0.0001 1.3838 12. B(C 11,C 10) 1.3791 -0.001386 0.0006 1.3797 13. B(C 12,C 11) 1.3932 0.000106 -0.0000 1.3932 14. B(C 13,C 12) 1.3721 -0.000123 0.0001 1.3722 15. B(C 14,C 4) 1.4092 0.000004 -0.0001 1.4091 16. B(C 14,C 13) 1.4047 0.000045 0.0002 1.4049 17. B(H 15,C 6) 1.0799 0.000006 -0.0001 1.0798 18. B(H 16,C 7) 1.0827 -0.000044 0.0001 1.0828 19. B(H 17,C 8) 1.0829 -0.000024 0.0000 1.0830 20. B(H 18,C 9) 1.0840 -0.000045 0.0001 1.0841 21. B(H 19,C 12) 1.0827 -0.000016 0.0000 1.0827 22. B(H 20,C 13) 1.0798 0.000044 -0.0002 1.0797 23. B(H 21,C 10) 1.0842 -0.000034 0.0000 1.0842 24. B(H 22,C 11) 1.0830 -0.000062 0.0001 1.0831 25. B(N 23,C 14) 1.3789 -0.000267 0.0008 1.3797 26. B(N 23,C 5) 1.3785 -0.000881 0.0015 1.3799 27. B(C 24,N 23) 1.4501 -0.000228 0.0005 1.4506 28. B(H 25,C 24) 1.0839 -0.000127 0.0004 1.0843 29. B(H 26,C 24) 1.0844 0.000106 -0.0004 1.0840 30. B(H 27,C 24) 1.0918 0.000051 -0.0001 1.0917 31. A(H 0,C 1,H 2) 104.40 -0.000020 -0.02 104.37 32. A(H 0,C 1,C 3) 110.76 0.000027 -0.17 110.60 33. A(H 2,C 1,C 3) 108.12 -0.000050 0.19 108.31 34. A(H 0,C 1,C 4) 110.77 0.000051 -0.18 110.59 35. A(H 2,C 1,C 4) 107.99 -0.000057 0.18 108.18 36. A(C 3,C 1,C 4) 114.25 0.000038 0.02 114.26 37. A(C 5,C 3,C 9) 118.88 -0.000189 0.01 118.90 38. A(C 1,C 3,C 9) 121.03 0.000298 -0.10 120.94 39. A(C 1,C 3,C 5) 120.03 -0.000109 0.10 120.13 40. A(C 1,C 4,C 14) 120.15 0.000007 0.08 120.23 41. A(C 1,C 4,C 10) 120.94 0.000122 -0.07 120.88 42. A(C 10,C 4,C 14) 118.85 -0.000127 -0.01 118.85 43. A(C 6,C 5,N 23) 120.46 -0.000113 0.01 120.47 44. A(C 3,C 5,N 23) 119.73 -0.000138 0.04 119.77 45. A(C 3,C 5,C 6) 119.80 0.000251 -0.05 119.75 46. A(C 7,C 6,H 15) 118.93 -0.000362 0.06 119.00 47. A(C 5,C 6,H 15) 121.11 0.000532 -0.10 121.01 48. A(C 5,C 6,C 7) 119.92 -0.000172 0.04 119.96 49. A(C 8,C 7,H 16) 120.24 0.000036 -0.00 120.23 50. A(C 6,C 7,H 16) 119.33 -0.000070 0.01 119.34 51. A(C 6,C 7,C 8) 120.43 0.000033 -0.01 120.42 52. A(C 9,C 8,H 17) 120.05 -0.000020 0.00 120.05 53. A(C 7,C 8,H 17) 120.07 -0.000138 0.03 120.10 54. A(C 7,C 8,C 9) 119.88 0.000157 -0.03 119.85 55. A(C 8,C 9,H 18) 120.14 0.000027 -0.01 120.13 56. A(C 3,C 9,H 18) 118.78 0.000053 -0.02 118.76 57. A(C 3,C 9,C 8) 121.08 -0.000080 0.03 121.11 58. A(C 11,C 10,H 21) 120.09 -0.000248 0.03 120.12 59. A(C 4,C 10,H 21) 118.71 -0.000148 0.00 118.71 60. A(C 4,C 10,C 11) 121.19 0.000395 -0.03 121.16 61. A(C 12,C 11,H 22) 120.09 -0.000049 -0.00 120.08 62. A(C 10,C 11,H 22) 120.05 0.000129 -0.03 120.03 63. A(C 10,C 11,C 12) 119.86 -0.000081 0.03 119.89 64. A(C 11,C 12,H 19) 120.15 -0.000113 0.02 120.17 65. A(C 11,C 12,C 13) 120.39 0.000075 -0.02 120.37 66. A(C 13,C 12,H 19) 119.46 0.000038 0.00 119.46 67. A(C 12,C 13,C 14) 119.96 -0.000089 -0.00 119.96 68. A(C 14,C 13,H 20) 121.04 0.000302 -0.07 120.97 69. A(C 12,C 13,H 20) 118.97 -0.000218 0.08 119.05 70. A(C 4,C 14,C 13) 119.75 -0.000177 0.02 119.77 71. A(C 13,C 14,N 23) 120.66 0.000405 -0.09 120.57 72. A(C 4,C 14,N 23) 119.59 -0.000228 0.07 119.65 73. A(C 14,N 23,C 24) 119.12 0.000195 -0.07 119.05 74. A(C 5,N 23,C 24) 118.79 -0.000623 0.17 118.96 75. A(C 5,N 23,C 14) 122.02 0.000426 -0.08 121.94 76. A(H 26,C 24,H 27) 109.44 -0.000122 0.04 109.48 77. A(H 25,C 24,H 27) 109.53 -0.000099 -0.00 109.53 78. A(N 23,C 24,H 27) 110.92 0.000439 -0.07 110.85 79. A(H 25,C 24,H 26) 108.24 0.000138 -0.05 108.19 80. A(N 23,C 24,H 26) 109.25 -0.000252 0.11 109.36 81. A(N 23,C 24,H 25) 109.41 -0.000111 -0.02 109.40 82. D(C 5,C 3,C 1,H 2) 102.29 -0.000078 1.02 103.31 83. D(C 9,C 3,C 1,H 2) -75.11 -0.000050 0.77 -74.34 84. D(C 9,C 3,C 1,H 0) 38.71 -0.000088 0.76 39.47 85. D(C 5,C 3,C 1,C 4) -17.97 0.000005 0.64 -17.32 86. D(C 5,C 3,C 1,H 0) -143.90 -0.000116 1.01 -142.88 87. D(C 9,C 3,C 1,C 4) 164.64 0.000033 0.39 165.02 88. D(C 10,C 4,C 1,H 0) -38.10 0.000122 -0.94 -39.03 89. D(C 14,C 4,C 1,C 3) 18.67 -0.000043 -0.65 18.02 90. D(C 14,C 4,C 1,H 2) -101.66 0.000036 -1.03 -102.69 91. D(C 10,C 4,C 1,H 2) 75.66 0.000093 -0.96 74.70 92. D(C 10,C 4,C 1,C 3) -164.02 0.000014 -0.57 -164.59 93. D(C 14,C 4,C 1,H 0) 144.59 0.000065 -1.01 143.58 94. D(C 6,C 5,C 3,C 9) -0.80 0.000057 -0.23 -1.02 95. D(C 6,C 5,C 3,C 1) -178.25 0.000072 -0.48 -178.72 96. D(N 23,C 5,C 3,C 1) 2.25 0.000025 -0.26 1.99 97. D(N 23,C 5,C 3,C 9) 179.70 0.000011 -0.02 179.69 98. D(H 15,C 6,C 5,N 23) 2.03 0.000036 -0.02 2.01 99. D(H 15,C 6,C 5,C 3) -177.47 -0.000011 0.20 -177.27 100. D(C 7,C 6,C 5,N 23) 180.00 -0.000035 0.01 180.01 101. D(C 7,C 6,C 5,C 3) 0.50 -0.000081 0.23 0.73 102. D(H 16,C 7,C 6,H 15) -1.13 0.000015 -0.07 -1.20 103. D(H 16,C 7,C 6,C 5) -179.15 0.000066 -0.10 -179.24 104. D(C 8,C 7,C 6,H 15) 178.25 -0.000011 -0.04 178.22 105. D(C 8,C 7,C 6,C 5) 0.24 0.000040 -0.07 0.17 106. D(H 17,C 8,C 7,H 16) -0.68 -0.000007 -0.01 -0.69 107. D(H 17,C 8,C 7,C 6) 179.94 0.000020 -0.04 179.90 108. D(C 9,C 8,C 7,H 16) 178.70 -0.000003 -0.06 178.64 109. D(C 9,C 8,C 7,C 6) -0.68 0.000024 -0.09 -0.77 110. D(H 18,C 9,C 3,C 1) -2.21 -0.000043 0.27 -1.93 111. D(C 8,C 9,C 3,C 5) 0.36 0.000006 0.07 0.43 112. D(C 8,C 9,C 3,C 1) 177.79 -0.000020 0.33 178.11 113. D(H 18,C 9,C 8,H 17) -0.26 -0.000023 0.09 -0.16 114. D(H 18,C 9,C 8,C 7) -179.64 -0.000025 0.15 -179.49 115. D(C 3,C 9,C 8,H 17) 179.75 -0.000046 0.04 179.79 116. D(C 3,C 9,C 8,C 7) 0.37 -0.000049 0.09 0.46 117. D(H 18,C 9,C 3,C 5) -179.63 -0.000018 0.02 -179.62 118. D(H 21,C 10,C 4,C 14) -179.98 -0.000002 -0.04 -180.02 119. D(H 21,C 10,C 4,C 1) 2.67 -0.000062 -0.12 2.55 120. D(C 11,C 10,C 4,C 14) -0.26 -0.000269 0.10 -0.16 121. D(C 11,C 10,C 4,C 1) -177.61 -0.000328 0.02 -177.59 122. D(H 22,C 11,C 10,H 21) 0.29 -0.000059 -0.09 0.20 123. D(H 22,C 11,C 10,C 4) -179.43 0.000211 -0.23 -179.67 124. D(C 12,C 11,C 10,H 21) -179.87 0.000069 -0.11 -179.98 125. D(C 12,C 11,C 10,C 4) 0.41 0.000338 -0.25 0.16 126. D(H 19,C 12,C 11,H 22) 0.35 -0.000002 0.07 0.41 127. D(H 19,C 12,C 11,C 10) -179.49 -0.000130 0.08 -179.41 128. D(C 13,C 12,C 11,H 22) 179.67 -0.000020 0.15 179.82 129. D(C 13,C 12,C 11,C 10) -0.17 -0.000147 0.17 -0.00 130. D(H 20,C 13,C 12,H 19) 1.22 0.000018 -0.04 1.18 131. D(H 20,C 13,C 12,C 11) -178.11 0.000036 -0.13 -178.24 132. D(C 14,C 13,C 12,H 19) 179.12 -0.000123 0.15 179.27 133. D(C 14,C 13,C 12,C 11) -0.21 -0.000104 0.06 -0.15 134. D(N 23,C 14,C 13,H 20) -0.90 0.000040 -0.08 -0.99 135. D(C 4,C 14,C 13,H 20) 178.21 0.000015 -0.02 178.19 136. D(C 4,C 14,C 13,C 12) 0.35 0.000170 -0.21 0.14 137. D(N 23,C 14,C 4,C 10) 179.01 -0.000006 0.19 179.20 138. D(N 23,C 14,C 4,C 1) -3.62 0.000056 0.26 -3.36 139. D(N 23,C 14,C 13,C 12) -178.77 0.000195 -0.27 -179.04 140. D(C 13,C 14,C 4,C 10) -0.12 0.000012 0.13 0.01 141. D(C 13,C 14,C 4,C 1) 177.25 0.000075 0.20 177.45 142. D(C 24,N 23,C 5,C 3) -168.40 0.000037 -0.05 -168.45 143. D(C 14,N 23,C 5,C 6) -164.82 0.000020 0.04 -164.79 144. D(C 14,N 23,C 5,C 3) 14.68 0.000068 -0.18 14.50 145. D(C 24,N 23,C 14,C 13) -11.77 -0.000086 0.10 -11.67 146. D(C 24,N 23,C 14,C 4) 169.12 -0.000062 0.03 169.15 147. D(C 5,N 23,C 14,C 13) 165.14 -0.000142 0.24 165.39 148. D(C 5,N 23,C 14,C 4) -13.97 -0.000117 0.18 -13.79 149. D(C 24,N 23,C 5,C 6) 12.10 -0.000011 0.16 12.26 150. D(H 27,C 24,N 23,C 14) 89.35 0.000020 -0.96 88.39 151. D(H 27,C 24,N 23,C 5) -87.66 0.000042 -1.09 -88.76 152. D(H 26,C 24,N 23,C 14) -149.93 -0.000018 -0.89 -150.81 153. D(H 26,C 24,N 23,C 5) 33.06 0.000004 -1.02 32.04 154. D(H 25,C 24,N 23,C 14) -31.60 -0.000065 -0.89 -32.49 155. D(H 25,C 24,N 23,C 5) 151.39 -0.000043 -1.03 150.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.071694 -0.772001 0.347482 C 0.010996 0.114309 -0.286706 H -0.035675 -0.279571 -1.314691 C 1.323467 0.767329 -0.098836 C -1.147273 1.009104 -0.082956 C 1.423472 2.172817 -0.118209 C 2.678664 2.784419 0.034279 C 3.802884 2.012819 0.186310 C 3.709685 0.623008 0.187057 C 2.476652 0.016824 0.049915 C -2.420183 0.494682 0.090191 C -3.512796 1.325194 0.231649 C -3.343013 2.707568 0.197821 C -2.094127 3.249043 0.024460 C -0.978008 2.407583 -0.116927 H 2.773450 3.859581 0.066276 H 4.763779 2.494889 0.315437 H 4.600703 0.019014 0.305844 H 2.397894 -1.064387 0.058180 H -4.195897 3.363635 0.317882 H -1.982983 4.322974 0.030295 H -2.548020 -0.581644 0.115611 H -4.500231 0.902744 0.371595 N 0.285939 2.938659 -0.272071 C 0.425569 4.356860 -0.543039 H -0.421494 4.696742 -1.128452 H 1.326351 4.525028 -1.122107 H 0.478828 4.926658 0.386670 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.135482 -1.458870 0.656645 1 C 6.0000 0 12.011 0.020779 0.216013 -0.541795 2 H 1.0000 0 1.008 -0.067416 -0.528314 -2.484405 3 C 6.0000 0 12.011 2.500990 1.450042 -0.186774 4 C 6.0000 0 12.011 -2.168031 1.906930 -0.156765 5 C 6.0000 0 12.011 2.689971 4.106029 -0.223382 6 C 6.0000 0 12.011 5.061941 5.261790 0.064777 7 C 6.0000 0 12.011 7.186409 3.803677 0.352075 8 C 6.0000 0 12.011 7.010289 1.177314 0.353486 9 C 6.0000 0 12.011 4.680195 0.031794 0.094326 10 C 6.0000 0 12.011 -4.573483 0.934814 0.170436 11 C 6.0000 0 12.011 -6.638223 2.504254 0.437754 12 C 6.0000 0 12.011 -6.317380 5.116562 0.373828 13 C 6.0000 0 12.011 -3.957326 6.139802 0.046222 14 C 6.0000 0 12.011 -1.848168 4.549672 -0.220960 15 H 1.0000 0 1.008 5.241061 7.293550 0.125244 16 H 1.0000 0 1.008 9.002238 4.714658 0.596090 17 H 1.0000 0 1.008 8.694069 0.035930 0.577962 18 H 1.0000 0 1.008 4.531363 -2.011400 0.109944 19 H 1.0000 0 1.008 -7.929096 6.356349 0.600709 20 H 1.0000 0 1.008 -3.747295 8.169237 0.057249 21 H 1.0000 0 1.008 -4.815059 -1.099148 0.218473 22 H 1.0000 0 1.008 -8.504204 1.705939 0.702214 23 N 7.0000 0 14.007 0.540347 5.553261 -0.514139 24 C 6.0000 0 12.011 0.804209 8.233272 -1.026195 25 H 1.0000 0 1.008 -0.796507 8.875556 -2.132465 26 H 1.0000 0 1.008 2.506440 8.551063 -2.120475 27 H 1.0000 0 1.008 0.904854 9.310035 0.730700 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092966800539 0.00000000 0.00000000 H 2 1 0 1.101849716306 104.37455805 0.00000000 C 2 1 3 1.477941633018 110.59307863 243.72110431 C 2 1 3 1.477754137749 110.59246504 116.11895406 C 4 2 1 1.409174073514 120.12991398 217.11790349 C 6 4 2 1.404569869962 119.75056389 181.27665199 C 7 6 4 1.371988160714 119.96075032 0.72604982 C 8 7 6 1.392932746675 120.42229649 0.17406255 C 9 8 7 1.380810296839 119.84901496 359.22821837 C 5 2 1 1.383802584979 120.87380358 320.96947525 C 11 5 2 1.379697271582 121.16585505 182.41275948 C 12 11 5 1.393171711488 119.88675030 0.15677585 C 13 12 11 1.372212539309 120.36616963 0.00000000 C 14 13 12 1.404908133177 119.96123887 359.85280967 H 7 6 4 1.079805774210 121.01261921 182.72453477 H 8 7 6 1.082767171350 119.34090101 180.75599298 H 9 8 7 1.082974006506 120.09786539 179.90067277 H 10 9 8 1.084107623018 120.12899806 180.51020937 H 13 12 11 1.082704221562 120.16975913 180.58836749 H 14 13 12 1.079682544793 119.04555426 181.76298655 H 11 5 2 1.084189510853 118.71437972 2.54777803 H 12 11 5 1.083086360329 120.02945049 180.33303341 N 15 14 13 1.379737242215 120.56713206 180.96245931 C 24 15 14 1.450590775867 119.04525631 348.33484048 H 25 24 15 1.084316848519 109.39681522 327.50532437 H 25 24 15 1.083978481199 109.35703271 209.18300598 H 25 24 15 1.091725496793 110.84799757 88.38983292 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065407926487 0.00000000 0.00000000 H 2 1 0 2.082194204558 104.37455805 0.00000000 C 2 1 3 2.792904928324 110.59307863 243.72110431 C 2 1 3 2.792550613615 110.59246504 116.11895406 C 4 2 1 2.662953073964 120.12991398 217.11790349 C 6 4 2 2.654252390186 119.75056389 181.27665199 C 7 6 4 2.592681882732 119.96075032 0.72604982 C 8 7 6 2.632261414186 120.42229649 0.17406255 C 9 8 7 2.609353303925 119.84901496 359.22821837 C 5 2 1 2.615007909023 120.87380358 320.96947525 C 11 5 2 2.607249991008 121.16585505 182.41275948 C 12 11 5 2.632712992238 119.88675030 0.15677585 C 13 12 11 2.593105896826 120.36616963 0.00000000 C 14 13 12 2.654891615024 119.96123887 359.85280967 H 7 6 4 2.040537191084 121.01261921 182.72453477 H 8 7 6 2.046133420651 119.34090101 180.75599298 H 9 8 7 2.046524282452 120.09786539 179.90067277 H 10 9 8 2.048666507201 120.12899806 180.51020937 H 13 12 11 2.046014462793 120.16975913 180.58836749 H 14 13 12 2.040304321234 119.04555426 181.76298655 H 11 5 2 2.048821252783 118.71437972 2.54777803 H 12 11 5 2.046736600407 120.02945049 180.33303341 N 15 14 13 2.607325524558 120.56713206 180.96245931 C 24 15 14 2.741219298780 119.04525631 348.33484048 H 25 24 15 2.049061886097 109.39681522 327.50532437 H 25 24 15 2.048422464530 109.35703271 209.18300598 H 25 24 15 2.063062202357 110.84799757 88.38983292 ************************************************************ * 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 ... 0.040 sec Total time needed ... 0.089 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31650 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31650 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 130.02 (59.91%) Average number of basis functions per batch ... 334.45 (61.59%) Average number of large shells per batch ... 96.23 (74.01%) Average number of large basis fcns per batch ... 240.82 (72.00%) Maximum spatial batch extension ... 17.91, 14.50, 15.24 au Average spatial batch extension ... 0.41, 0.43, 0.47 au Time for grid setup = 0.166 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11690 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11690 Total number of batches ... 198 Average number of points per batch ... 59 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.96 (64.04%) Average number of basis functions per batch ... 362.04 (66.67%) Average number of large shells per batch ... 104.46 (75.17%) Average number of large basis fcns per batch ... 264.15 (72.96%) Maximum spatial batch extension ... 13.65, 14.95, 14.42 au Average spatial batch extension ... 0.45, 0.59, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14742 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14742 Total number of batches ... 242 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 135.78 (62.57%) Average number of basis functions per batch ... 351.78 (64.78%) Average number of large shells per batch ... 101.22 (74.55%) Average number of large basis fcns per batch ... 254.09 (72.23%) Maximum spatial batch extension ... 13.65, 15.55, 15.29 au Average spatial batch extension ... 0.44, 0.48, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27698 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27698 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.04 (60.38%) Average number of basis functions per batch ... 337.67 (62.19%) Average number of large shells per batch ... 97.77 (74.62%) Average number of large basis fcns per batch ... 246.05 (72.87%) Maximum spatial batch extension ... 17.51, 13.48, 15.52 au Average spatial batch extension ... 0.44, 0.42, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.537 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 801 GEPOL Volume ... 1613.1130 GEPOL Surface-area ... 821.9311 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 -594.8004453810 0.000000000000 0.00024079 0.00000407 0.0009657 0.001498879 1 -594.8004743845 -0.000029003497 0.00047701 0.00000775 0.0008738 0.001353438 2 -594.8005214621 -0.000047077600 0.00075246 0.00001234 0.0006975 0.001085682 3 -594.8005756236 -0.000054161574 0.00110383 0.00001848 0.0004168 0.000651811 *** 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 -594.80060620 -0.0000305774 0.000018 0.000018 0.000019 0.000000 *** Restarting incremental Fock matrix formation *** 5 -594.80060618 0.0000000192 0.000006 0.000033 0.000013 0.000000 6 -594.80060614 0.0000000428 0.000012 0.000017 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120951 ( 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 ... 120951 Total number of batches ... 1904 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.64 (54.67%) Average number of basis functions per batch ... 301.94 (55.61%) Average number of large shells per batch ... 86.47 (72.88%) Average number of large basis fcns per batch ... 213.15 (70.60%) Maximum spatial batch extension ... 19.54, 22.86, 23.86 au Average spatial batch extension ... 0.28, 0.30, 0.31 au Final grid set up in 0.8 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000392846 Integrated number of electrons ... 103.000054046 Previous integrated no of electrons ... 103.009762972 Old exchange energy = -9.716320337 Eh New exchange energy = -9.716290551 Eh Exchange energy change after final integration = 0.000029786 Eh Total energy after final integration = -594.800183513 Eh Final COS-X integration done in = 12.810 sec Total Energy : -594.80018351 Eh -16185.33584 eV Last Energy change ... -6.3601e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760742 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010742 Total SCF time: 0 days 0 hours 1 min 16 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800183513062 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000003248 0.000005538 -0.000053997 2 C : -0.000029394 0.000147898 0.000299193 3 H : -0.000019025 -0.000009858 0.000000036 4 C : -0.000123449 -0.000454102 0.000016516 5 C : 0.000138502 -0.000280740 -0.000059901 6 C : 0.000166354 0.000074705 -0.000065754 7 C : -0.000154322 0.000249653 0.000004487 8 C : 0.000097197 0.000055406 0.000050885 9 C : -0.000149811 -0.000106062 0.000007436 10 C : 0.000090825 0.000071671 0.000034550 11 C : -0.000716681 0.000779560 -0.000477463 12 C : 0.000581823 -0.000806639 0.000481177 13 C : 0.000018888 0.000186669 0.000011747 14 C : 0.000014893 0.000112496 0.000091250 15 C : -0.000266310 -0.000025095 0.000092197 16 H : 0.000248325 -0.000088236 0.000106221 17 H : -0.000021919 0.000001316 0.000032516 18 H : 0.000000939 0.000035862 0.000059074 19 H : -0.000004835 -0.000010549 0.000041459 20 H : -0.000048538 -0.000022404 -0.000015270 21 H : -0.000149430 -0.000022432 -0.000004186 22 H : -0.000032525 0.000002793 -0.000017451 23 H : -0.000050207 0.000081764 0.000043330 24 N : -0.000011657 -0.000103114 -0.000137149 25 C : 0.000068629 -0.000001556 -0.000001929 26 H : -0.000093789 0.000072622 -0.000063820 27 H : -0.000060907 0.000016543 0.000113879 28 H : -0.000001010 0.000179784 -0.000066178 Difference to translation invariance: : -0.0005106789 0.0001434943 0.0005228559 Norm of the cartesian gradient ... 0.0018884301 RMS gradient ... 0.0002060446 MAX gradient ... 0.0008066388 ------- TIMINGS ------- Total SCF gradient time ... 23.865 sec One electron gradient .... 0.274 sec ( 1.1%) Prescreening matrices .... 0.273 sec ( 1.1%) RI-J Coulomb gradient .... 2.254 sec ( 9.4%) COSX gradient .... 12.769 sec ( 53.5%) XC gradient .... 5.586 sec ( 23.4%) CPCM gradient .... 1.985 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.963 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800183513 Eh Current gradient norm .... 0.001888430 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 .... 0.999690851 Lowest eigenvalues of augmented Hessian: -0.000009087 0.002414660 0.016480114 0.017579137 0.020292663 Length of the computed step .... 0.024871355 The final length of the internal step .... 0.024871355 Converting the step to cartesian space: Initial RMS(Int)= 0.0019977153 Transforming coordinates: Iter 0: RMS(Cart)= 0.0056052119 RMS(Int)= 0.7136429014 Iter 1: RMS(Cart)= 0.0000114713 RMS(Int)= 0.0000066558 Iter 2: RMS(Cart)= 0.0000000569 RMS(Int)= 0.0000000347 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000060009 0.0000050000 NO RMS gradient 0.0001172783 0.0001000000 NO MAX gradient 0.0007841203 0.0003000000 NO RMS step 0.0019977153 0.0020000000 YES MAX step 0.0067935884 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.09 Max(Dihed) 0.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0930 -0.000045 0.0002 1.0931 2. B(H 2,C 1) 1.1018 0.000025 -0.0002 1.1016 3. B(C 3,C 1) 1.4779 -0.000021 0.0002 1.4781 4. B(C 4,C 1) 1.4778 -0.000035 0.0002 1.4779 5. B(C 5,C 3) 1.4092 0.000363 -0.0003 1.4088 6. B(C 6,C 5) 1.4046 0.000266 -0.0000 1.4046 7. B(C 7,C 6) 1.3720 0.000054 0.0001 1.3721 8. B(C 8,C 7) 1.3929 0.000039 -0.0001 1.3928 9. B(C 9,C 8) 1.3808 -0.000076 0.0001 1.3809 10. B(C 9,C 3) 1.3839 0.000044 0.0000 1.3840 11. B(C 10,C 4) 1.3838 0.000050 -0.0000 1.3838 12. B(C 11,C 10) 1.3797 -0.000784 0.0004 1.3801 13. B(C 12,C 11) 1.3932 0.000130 -0.0001 1.3931 14. B(C 13,C 12) 1.3722 -0.000001 0.0000 1.3722 15. B(C 14,C 4) 1.4091 0.000081 0.0000 1.4091 16. B(C 14,C 13) 1.4049 0.000146 0.0001 1.4050 17. B(H 15,C 6) 1.0798 -0.000065 0.0001 1.0799 18. B(H 16,C 7) 1.0828 -0.000002 0.0000 1.0828 19. B(H 17,C 8) 1.0830 0.000002 0.0000 1.0830 20. B(H 18,C 9) 1.0841 0.000013 0.0000 1.0841 21. B(H 19,C 12) 1.0827 0.000002 0.0000 1.0827 22. B(H 20,C 13) 1.0797 -0.000043 -0.0000 1.0797 23. B(H 21,C 10) 1.0842 0.000006 0.0000 1.0842 24. B(H 22,C 11) 1.0831 0.000003 0.0001 1.0832 25. B(N 23,C 14) 1.3797 0.000305 -0.0001 1.3797 26. B(N 23,C 5) 1.3799 0.000338 -0.0000 1.3799 27. B(C 24,N 23) 1.4506 0.000257 -0.0001 1.4505 28. B(H 25,C 24) 1.0843 0.000125 -0.0002 1.0842 29. B(H 26,C 24) 1.0840 -0.000088 0.0000 1.0840 30. B(H 27,C 24) 1.0917 0.000023 -0.0000 1.0917 31. A(H 0,C 1,H 2) 104.37 -0.000015 0.02 104.39 32. A(H 0,C 1,C 3) 110.59 -0.000045 -0.07 110.53 33. A(H 2,C 1,C 3) 108.31 -0.000005 0.07 108.38 34. A(H 0,C 1,C 4) 110.59 -0.000033 -0.08 110.51 35. A(H 2,C 1,C 4) 108.17 0.000013 0.07 108.24 36. A(C 3,C 1,C 4) 114.27 0.000078 -0.00 114.27 37. A(C 5,C 3,C 9) 118.90 -0.000045 0.00 118.90 38. A(C 1,C 3,C 9) 120.93 0.000048 -0.03 120.90 39. A(C 1,C 3,C 5) 120.13 -0.000003 0.04 120.17 40. A(C 1,C 4,C 14) 120.23 0.000086 0.03 120.26 41. A(C 1,C 4,C 10) 120.87 0.000023 -0.04 120.84 42. A(C 10,C 4,C 14) 118.85 -0.000107 0.01 118.85 43. A(C 6,C 5,N 23) 120.47 0.000150 -0.04 120.44 44. A(C 3,C 5,N 23) 119.77 -0.000095 0.04 119.82 45. A(C 3,C 5,C 6) 119.75 -0.000056 -0.01 119.74 46. A(C 7,C 6,H 15) 119.00 -0.000261 0.07 119.07 47. A(C 5,C 6,H 15) 121.01 0.000313 -0.09 120.92 48. A(C 5,C 6,C 7) 119.96 -0.000054 0.02 119.98 49. A(C 8,C 7,H 16) 120.23 -0.000019 0.00 120.23 50. A(C 6,C 7,H 16) 119.34 -0.000021 0.01 119.35 51. A(C 6,C 7,C 8) 120.42 0.000039 -0.01 120.41 52. A(C 9,C 8,H 17) 120.05 0.000006 -0.01 120.04 53. A(C 7,C 8,H 17) 120.10 -0.000081 0.02 120.12 54. A(C 7,C 8,C 9) 119.85 0.000074 -0.01 119.84 55. A(C 8,C 9,H 18) 120.13 -0.000040 -0.00 120.13 56. A(C 3,C 9,H 18) 118.76 -0.000001 -0.01 118.75 57. A(C 3,C 9,C 8) 121.11 0.000041 0.01 121.12 58. A(C 11,C 10,H 21) 120.12 -0.000131 0.01 120.13 59. A(C 4,C 10,H 21) 118.71 -0.000119 0.01 118.72 60. A(C 4,C 10,C 11) 121.17 0.000250 -0.02 121.15 61. A(C 12,C 11,H 22) 120.08 -0.000076 0.01 120.09 62. A(C 10,C 11,H 22) 120.03 0.000086 -0.03 120.00 63. A(C 10,C 11,C 12) 119.89 -0.000010 0.02 119.90 64. A(C 11,C 12,H 19) 120.17 -0.000050 0.01 120.18 65. A(C 11,C 12,C 13) 120.37 0.000016 -0.01 120.36 66. A(C 13,C 12,H 19) 119.46 0.000035 -0.00 119.46 67. A(C 12,C 13,C 14) 119.96 -0.000069 0.00 119.96 68. A(C 14,C 13,H 20) 120.97 0.000163 -0.05 120.92 69. A(C 12,C 13,H 20) 119.05 -0.000095 0.05 119.10 70. A(C 4,C 14,C 13) 119.77 -0.000080 0.01 119.78 71. A(C 13,C 14,N 23) 120.57 0.000131 -0.05 120.52 72. A(C 4,C 14,N 23) 119.65 -0.000051 0.03 119.69 73. A(C 14,N 23,C 24) 119.05 -0.000021 -0.00 119.04 74. A(C 5,N 23,C 24) 118.95 0.000064 0.01 118.96 75. A(C 5,N 23,C 14) 121.94 -0.000043 -0.01 121.93 76. A(H 26,C 24,H 27) 109.48 -0.000127 0.02 109.50 77. A(H 25,C 24,H 27) 109.53 -0.000110 0.01 109.54 78. A(N 23,C 24,H 27) 110.85 0.000273 -0.06 110.79 79. A(H 25,C 24,H 26) 108.19 -0.000016 -0.00 108.19 80. A(N 23,C 24,H 26) 109.36 -0.000031 0.04 109.40 81. A(N 23,C 24,H 25) 109.40 0.000005 -0.01 109.39 82. D(C 5,C 3,C 1,H 2) 103.31 0.000002 0.36 103.67 83. D(C 9,C 3,C 1,H 2) -74.34 -0.000018 0.32 -74.03 84. D(C 9,C 3,C 1,H 0) 39.47 -0.000062 0.34 39.81 85. D(C 5,C 3,C 1,C 4) -17.32 -0.000062 0.23 -17.09 86. D(C 5,C 3,C 1,H 0) -142.88 -0.000042 0.39 -142.49 87. D(C 9,C 3,C 1,C 4) 165.02 -0.000081 0.18 165.21 88. D(C 10,C 4,C 1,H 0) -39.03 0.000049 -0.35 -39.38 89. D(C 14,C 4,C 1,C 3) 18.02 0.000025 -0.19 17.83 90. D(C 14,C 4,C 1,H 2) -102.69 -0.000029 -0.33 -103.02 91. D(C 10,C 4,C 1,H 2) 74.70 0.000022 -0.33 74.37 92. D(C 10,C 4,C 1,C 3) -164.59 0.000075 -0.20 -164.79 93. D(C 14,C 4,C 1,H 0) 143.58 -0.000001 -0.35 143.23 94. D(C 6,C 5,C 3,C 9) -1.02 -0.000014 -0.00 -1.03 95. D(C 6,C 5,C 3,C 1) -178.72 -0.000035 -0.05 -178.77 96. D(N 23,C 5,C 3,C 1) 1.99 0.000018 -0.06 1.93 97. D(N 23,C 5,C 3,C 9) 179.69 0.000039 -0.02 179.67 98. D(H 15,C 6,C 5,N 23) 2.01 -0.000002 -0.03 1.97 99. D(H 15,C 6,C 5,C 3) -177.28 0.000053 -0.05 -177.32 100. D(C 7,C 6,C 5,N 23) -179.99 -0.000060 0.04 -179.95 101. D(C 7,C 6,C 5,C 3) 0.73 -0.000005 0.02 0.75 102. D(H 16,C 7,C 6,H 15) -1.20 -0.000017 0.02 -1.18 103. D(H 16,C 7,C 6,C 5) -179.24 0.000028 -0.05 -179.29 104. D(C 8,C 7,C 6,H 15) 178.22 -0.000033 0.05 178.26 105. D(C 8,C 7,C 6,C 5) 0.17 0.000012 -0.02 0.15 106. D(H 17,C 8,C 7,H 16) -0.69 0.000003 0.01 -0.68 107. D(H 17,C 8,C 7,C 6) 179.90 0.000019 -0.02 179.88 108. D(C 9,C 8,C 7,H 16) 178.64 -0.000018 0.03 178.67 109. D(C 9,C 8,C 7,C 6) -0.77 -0.000003 0.00 -0.77 110. D(H 18,C 9,C 3,C 1) -1.93 0.000007 0.05 -1.89 111. D(C 8,C 9,C 3,C 5) 0.43 0.000026 -0.02 0.42 112. D(C 8,C 9,C 3,C 1) 178.11 0.000046 0.03 178.15 113. D(H 18,C 9,C 8,H 17) -0.16 0.000000 0.03 -0.14 114. D(H 18,C 9,C 8,C 7) -179.49 0.000022 0.00 -179.49 115. D(C 3,C 9,C 8,H 17) 179.79 -0.000040 0.04 179.83 116. D(C 3,C 9,C 8,C 7) 0.46 -0.000017 0.02 0.48 117. D(H 18,C 9,C 3,C 5) -179.62 -0.000013 -0.00 -179.62 118. D(H 21,C 10,C 4,C 14) 179.98 -0.000024 0.03 180.01 119. D(H 21,C 10,C 4,C 1) 2.55 -0.000078 0.04 2.58 120. D(C 11,C 10,C 4,C 14) -0.16 -0.000211 0.10 -0.06 121. D(C 11,C 10,C 4,C 1) -177.59 -0.000265 0.11 -177.48 122. D(H 22,C 11,C 10,H 21) 0.20 -0.000067 -0.06 0.14 123. D(H 22,C 11,C 10,C 4) -179.67 0.000123 -0.13 -179.80 124. D(C 12,C 11,C 10,H 21) -179.98 0.000038 -0.05 -180.03 125. D(C 12,C 11,C 10,C 4) 0.16 0.000228 -0.12 0.03 126. D(H 19,C 12,C 11,H 22) 0.41 0.000001 0.07 0.48 127. D(H 19,C 12,C 11,C 10) -179.41 -0.000104 0.06 -179.35 128. D(C 13,C 12,C 11,H 22) 179.82 0.000019 0.06 179.88 129. D(C 13,C 12,C 11,C 10) -0.00 -0.000086 0.05 0.05 130. D(H 20,C 13,C 12,H 19) 1.18 0.000008 0.03 1.21 131. D(H 20,C 13,C 12,C 11) -178.24 -0.000010 0.04 -178.20 132. D(C 14,C 13,C 12,H 19) 179.27 -0.000048 0.03 179.30 133. D(C 14,C 13,C 12,C 11) -0.15 -0.000066 0.04 -0.10 134. D(N 23,C 14,C 13,H 20) -0.99 0.000041 -0.05 -1.03 135. D(C 4,C 14,C 13,H 20) 178.19 0.000018 -0.05 178.14 136. D(C 4,C 14,C 13,C 12) 0.14 0.000080 -0.06 0.08 137. D(N 23,C 14,C 4,C 10) 179.20 0.000035 -0.01 179.18 138. D(N 23,C 14,C 4,C 1) -3.36 0.000088 -0.02 -3.38 139. D(N 23,C 14,C 13,C 12) -179.04 0.000103 -0.05 -179.09 140. D(C 13,C 14,C 4,C 10) 0.01 0.000056 -0.01 0.00 141. D(C 13,C 14,C 4,C 1) 177.45 0.000109 -0.02 177.44 142. D(C 24,N 23,C 5,C 3) -168.45 0.000040 -0.15 -168.60 143. D(C 14,N 23,C 5,C 6) -164.79 0.000114 -0.18 -164.97 144. D(C 14,N 23,C 5,C 3) 14.49 0.000059 -0.17 14.33 145. D(C 24,N 23,C 14,C 13) -11.67 -0.000129 0.19 -11.47 146. D(C 24,N 23,C 14,C 4) 169.15 -0.000106 0.20 169.35 147. D(C 5,N 23,C 14,C 13) 165.39 -0.000145 0.20 165.59 148. D(C 5,N 23,C 14,C 4) -13.79 -0.000122 0.21 -13.58 149. D(C 24,N 23,C 5,C 6) 12.27 0.000096 -0.16 12.10 150. D(H 27,C 24,N 23,C 14) 88.39 -0.000019 -0.28 88.11 151. D(H 27,C 24,N 23,C 5) -88.75 -0.000000 -0.30 -89.05 152. D(H 26,C 24,N 23,C 14) -150.82 -0.000024 -0.27 -151.08 153. D(H 26,C 24,N 23,C 5) 32.04 -0.000005 -0.28 31.76 154. D(H 25,C 24,N 23,C 14) -32.49 -0.000060 -0.25 -32.74 155. D(H 25,C 24,N 23,C 5) 150.36 -0.000041 -0.26 150.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.071072 -0.768984 0.357565 C 0.010956 0.113303 -0.282585 H -0.036808 -0.286895 -1.307815 C 1.323612 0.767298 -0.098153 C -1.147275 1.008941 -0.081152 C 1.423337 2.172454 -0.117837 C 2.678750 2.784106 0.032459 C 3.803585 2.012784 0.182197 C 3.710593 0.623096 0.183224 C 2.477182 0.016927 0.048631 C -2.420324 0.494639 0.090882 C -3.513447 1.325861 0.228039 C -3.343572 2.708105 0.193448 C -2.094158 3.249254 0.022575 C -0.977895 2.407365 -0.116332 H 2.772004 3.859522 0.063252 H 4.764776 2.495024 0.308853 H 4.601819 0.018924 0.299826 H 2.398434 -1.064312 0.057148 H -4.196567 3.364492 0.311068 H -1.981835 4.323046 0.028195 H -2.548238 -0.581661 0.117758 H -4.501343 0.903344 0.365038 N 0.285974 2.938877 -0.270057 C 0.425506 4.357602 -0.537931 H -0.419198 4.697494 -1.126446 H 1.328727 4.528337 -1.112447 H 0.473415 4.924937 0.393555 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.134307 -1.453169 0.675700 1 C 6.0000 0 12.011 0.020703 0.214111 -0.534008 2 H 1.0000 0 1.008 -0.069557 -0.542154 -2.471411 3 C 6.0000 0 12.011 2.501264 1.449984 -0.185483 4 C 6.0000 0 12.011 -2.168035 1.906622 -0.153356 5 C 6.0000 0 12.011 2.689718 4.105343 -0.222680 6 C 6.0000 0 12.011 5.062105 5.261198 0.061339 7 C 6.0000 0 12.011 7.187733 3.803610 0.344303 8 C 6.0000 0 12.011 7.012005 1.177481 0.346243 9 C 6.0000 0 12.011 4.681196 0.031987 0.091900 10 C 6.0000 0 12.011 -4.573749 0.934732 0.171743 11 C 6.0000 0 12.011 -6.639452 2.505514 0.430932 12 C 6.0000 0 12.011 -6.318435 5.117578 0.365563 13 C 6.0000 0 12.011 -3.957385 6.140200 0.042661 14 C 6.0000 0 12.011 -1.847953 4.549260 -0.219835 15 H 1.0000 0 1.008 5.238329 7.293440 0.119529 16 H 1.0000 0 1.008 9.004122 4.714913 0.583648 17 H 1.0000 0 1.008 8.696178 0.035761 0.566588 18 H 1.0000 0 1.008 4.532383 -2.011258 0.107994 19 H 1.0000 0 1.008 -7.930362 6.357968 0.587834 20 H 1.0000 0 1.008 -3.745125 8.169373 0.053281 21 H 1.0000 0 1.008 -4.815473 -1.099180 0.222531 22 H 1.0000 0 1.008 -8.506306 1.707073 0.689821 23 N 7.0000 0 14.007 0.540412 5.553673 -0.510334 24 C 6.0000 0 12.011 0.804090 8.234674 -1.016542 25 H 1.0000 0 1.008 -0.792169 8.876977 -2.128675 26 H 1.0000 0 1.008 2.510930 8.557318 -2.102221 27 H 1.0000 0 1.008 0.894626 9.306781 0.743711 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.093137935096 0.00000000 0.00000000 H 2 1 0 1.101606115262 104.39111098 0.00000000 C 2 1 3 1.478104286296 110.52905004 243.65685400 C 2 1 3 1.477917563420 110.51786406 116.17269033 C 4 2 1 1.408827652131 120.16035161 217.50882441 C 6 4 2 1.404553126060 119.74346903 181.22748750 C 7 6 4 1.372082979783 119.97509145 0.74934369 C 8 7 6 1.392795653251 120.41405616 0.15146926 C 9 8 7 1.380890812820 119.83829747 359.23094252 C 5 2 1 1.383747356918 120.84397949 320.61909687 C 11 5 2 1.380094075233 121.14455122 182.51799290 C 12 11 5 1.393073785376 119.90461732 0.03449698 C 13 12 11 1.372251302009 120.35818351 0.04824729 C 14 13 12 1.405032219775 119.95863458 359.89498089 H 7 6 4 1.079890902117 120.92462837 182.67637824 H 8 7 6 1.082814365918 119.34876631 180.70727597 H 9 8 7 1.083006818664 120.11630264 179.88022297 H 10 9 8 1.084136069917 120.12646120 180.51252684 H 13 12 11 1.082717976331 120.18272430 180.64702345 H 14 13 12 1.079665501960 119.09634070 181.79901279 H 11 5 2 1.084207690984 118.72368254 2.58290848 H 12 11 5 1.083156770126 120.00215260 180.20006214 N 15 14 13 1.379674184567 120.52856033 180.90614061 C 24 15 14 1.450519122139 119.04508926 348.52557010 H 25 24 15 1.084159476332 109.38621736 327.25606410 H 25 24 15 1.083986853747 109.39542347 208.91778293 H 25 24 15 1.091709478963 110.78946732 88.10791604 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065731323932 0.00000000 0.00000000 H 2 1 0 2.081733865299 104.39111098 0.00000000 C 2 1 3 2.793212298474 110.52905004 243.65685400 C 2 1 3 2.792859443376 110.51786406 116.17269033 C 4 2 1 2.662298432423 120.16035161 217.50882441 C 6 4 2 2.654220748796 119.74346903 181.22748750 C 7 6 4 2.592861064804 119.97509145 0.74934369 C 8 7 6 2.632002345161 120.41405616 0.15146926 C 9 8 7 2.609505457077 119.83829747 359.23094252 C 5 2 1 2.614903543113 120.84397949 320.61909687 C 11 5 2 2.607999841238 121.14455122 182.51799290 C 12 11 5 2.632527938705 119.90461732 0.03449698 C 13 12 11 2.593179147714 120.35818351 0.04824729 C 14 13 12 2.655126104710 119.95863458 359.89498089 H 7 6 4 2.040698059515 120.92462837 182.67637824 H 8 7 6 2.046222605460 119.34876631 180.70727597 H 9 8 7 2.046586288445 120.11630264 179.88022297 H 10 9 8 2.048720264049 120.12646120 180.51252684 H 13 12 11 2.046040455539 120.18272430 180.64702345 H 14 13 12 2.040272114948 119.09634070 181.79901279 H 11 5 2 2.048855608251 118.72368254 2.58290848 H 12 11 5 2.046869655640 120.00215260 180.20006214 N 15 14 13 2.607206362872 120.52856033 180.90614061 C 24 15 14 2.741083892859 119.04508926 348.52557010 H 25 24 15 2.048764495763 109.38621736 327.25606410 H 25 24 15 2.048438286353 109.39542347 208.91778293 H 25 24 15 2.063031933046 110.78946732 88.10791604 ************************************************************ * 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 ... 5.695e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31650 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31650 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 130.03 (59.92%) Average number of basis functions per batch ... 334.65 (61.63%) Average number of large shells per batch ... 96.15 (73.95%) Average number of large basis fcns per batch ... 240.71 (71.93%) Maximum spatial batch extension ... 17.91, 16.66, 14.92 au Average spatial batch extension ... 0.40, 0.42, 0.46 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11689 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11689 Total number of batches ... 197 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 139.00 (64.06%) Average number of basis functions per batch ... 362.38 (66.74%) Average number of large shells per batch ... 104.42 (75.12%) Average number of large basis fcns per batch ... 264.19 (72.90%) Maximum spatial batch extension ... 13.65, 14.95, 14.39 au Average spatial batch extension ... 0.46, 0.60, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14747 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14747 Total number of batches ... 242 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 135.06 (62.24%) Average number of basis functions per batch ... 349.69 (64.40%) Average number of large shells per batch ... 100.38 (74.32%) Average number of large basis fcns per batch ... 251.62 (71.96%) Maximum spatial batch extension ... 13.65, 15.55, 15.29 au Average spatial batch extension ... 0.48, 0.51, 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27697 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27697 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 131.19 (60.46%) Average number of basis functions per batch ... 337.75 (62.20%) Average number of large shells per batch ... 97.67 (74.45%) Average number of large basis fcns per batch ... 245.88 (72.80%) Maximum spatial batch extension ... 17.51, 15.27, 15.53 au Average spatial batch extension ... 0.44, 0.44, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.532 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 800 GEPOL Volume ... 1613.1411 GEPOL Surface-area ... 821.9700 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 -594.8005742061 0.000000000000 0.00009688 0.00000207 0.0003927 0.000693721 1 -594.8005803492 -0.000006143116 0.00017619 0.00000388 0.0003566 0.000626422 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -594.80059035 -0.0000100054 0.000285 0.000285 0.000282 0.000006 *** Restarting incremental Fock matrix formation *** 3 -594.80060185 -0.0000114950 0.000173 0.000433 0.000419 0.000009 4 -594.80060823 -0.0000063789 0.000037 0.000217 0.000073 0.000001 5 -594.80060812 0.0000001072 0.000080 0.000179 0.000033 0.000001 6 -594.80060832 -0.0000002022 0.000009 0.000048 0.000024 0.000000 7 -594.80060832 0.0000000078 0.000011 0.000043 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120951 ( 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 ... 120951 Total number of batches ... 1905 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.66 (54.68%) Average number of basis functions per batch ... 302.20 (55.65%) Average number of large shells per batch ... 86.41 (72.82%) Average number of large basis fcns per batch ... 212.84 (70.43%) Maximum spatial batch extension ... 19.54, 22.44, 23.79 au Average spatial batch extension ... 0.28, 0.30, 0.31 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000403247 Integrated number of electrons ... 103.000048933 Previous integrated no of electrons ... 103.009810197 Old exchange energy = -9.716316213 Eh New exchange energy = -9.716287589 Eh Exchange energy change after final integration = 0.000028624 Eh Total energy after final integration = -594.800176448 Eh Final COS-X integration done in = 12.780 sec Total Energy : -594.80017645 Eh -16185.33565 eV Last Energy change ... -4.2284e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760751 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010751 Total SCF time: 0 days 0 hours 1 min 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800176448362 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000000102 0.000024269 0.000037388 2 C : -0.000060273 0.000038813 -0.000046867 3 H : -0.000018947 -0.000024121 0.000067543 4 C : -0.000031901 -0.000151429 0.000062625 5 C : 0.000053514 -0.000180236 0.000047029 6 C : 0.000033916 -0.000176162 -0.000055878 7 C : -0.000176299 0.000216665 0.000023807 8 C : 0.000109507 -0.000160549 0.000052712 9 C : -0.000050550 0.000029415 0.000023456 10 C : 0.000031954 0.000062020 0.000048048 11 C : -0.000467352 0.000461017 -0.000400411 12 C : 0.000458846 -0.000466788 0.000449899 13 C : -0.000051853 0.000091626 0.000015445 14 C : -0.000056184 0.000250995 0.000071805 15 C : -0.000166751 -0.000203878 0.000070528 16 H : 0.000001083 -0.000085207 0.000032941 17 H : 0.000011998 0.000002227 0.000023317 18 H : 0.000011167 0.000005317 0.000045066 19 H : -0.000008421 -0.000031164 0.000042384 20 H : -0.000038445 0.000002603 -0.000001008 21 H : -0.000034631 -0.000020893 -0.000002639 22 H : -0.000016024 -0.000023212 0.000004844 23 H : -0.000084854 0.000038505 -0.000000499 24 N : -0.000023404 0.000134617 -0.000079015 25 C : 0.000049506 0.000090263 -0.000057237 26 H : -0.000009594 0.000016488 0.000004411 27 H : 0.000053134 0.000086304 0.000081971 28 H : -0.000018280 0.000113188 -0.000029296 Difference to translation invariance: : -0.0004990345 0.0001406938 0.0005323681 Norm of the cartesian gradient ... 0.0013121773 RMS gradient ... 0.0001431703 MAX gradient ... 0.0004673517 ------- TIMINGS ------- Total SCF gradient time ... 23.919 sec One electron gradient .... 0.273 sec ( 1.1%) Prescreening matrices .... 0.269 sec ( 1.1%) RI-J Coulomb gradient .... 2.259 sec ( 9.4%) COSX gradient .... 12.858 sec ( 53.8%) XC gradient .... 5.603 sec ( 23.4%) CPCM gradient .... 1.986 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.964 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800176448 Eh Current gradient norm .... 0.001312177 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 .... 0.999896029 Lowest eigenvalues of augmented Hessian: -0.000006927 0.002746776 0.015282729 0.017538124 0.020224341 Length of the computed step .... 0.014421316 The final length of the internal step .... 0.014421316 Converting the step to cartesian space: Initial RMS(Int)= 0.0011583480 Transforming coordinates: Iter 0: RMS(Cart)= 0.0039711683 RMS(Int)= 0.0011581945 Iter 1: RMS(Cart)= 0.0000056230 RMS(Int)= 0.0000023472 Iter 2: RMS(Cart)= 0.0000000141 RMS(Int)= 0.0000000063 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000070647 0.0000050000 NO RMS gradient 0.0000818932 0.0001000000 YES MAX gradient 0.0004676698 0.0003000000 NO RMS step 0.0011583480 0.0020000000 YES MAX step 0.0039988508 0.0040000000 YES ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.06 Max(Dihed) 0.23 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0931 -0.000007 0.0001 1.0932 2. B(H 2,C 1) 1.1016 -0.000033 -0.0001 1.1015 3. B(C 3,C 1) 1.4781 0.000022 0.0001 1.4782 4. B(C 4,C 1) 1.4779 0.000023 0.0001 1.4780 5. B(C 5,C 3) 1.4088 0.000102 -0.0003 1.4086 6. B(C 6,C 5) 1.4046 0.000026 0.0001 1.4046 7. B(C 7,C 6) 1.3721 0.000166 -0.0001 1.3720 8. B(C 8,C 7) 1.3928 -0.000069 -0.0000 1.3928 9. B(C 9,C 8) 1.3809 0.000005 0.0001 1.3809 10. B(C 9,C 3) 1.3840 0.000079 -0.0001 1.3839 11. B(C 10,C 4) 1.3837 0.000006 -0.0001 1.3837 12. B(C 11,C 10) 1.3801 -0.000468 0.0003 1.3804 13. B(C 12,C 11) 1.3931 0.000127 -0.0002 1.3929 14. B(C 13,C 12) 1.3723 0.000059 -0.0000 1.3722 15. B(C 14,C 4) 1.4091 0.000118 -0.0001 1.4090 16. B(C 14,C 13) 1.4050 0.000170 -0.0000 1.4050 17. B(H 15,C 6) 1.0799 -0.000083 0.0002 1.0801 18. B(H 16,C 7) 1.0828 0.000029 -0.0000 1.0828 19. B(H 17,C 8) 1.0830 0.000024 -0.0000 1.0830 20. B(H 18,C 9) 1.0841 0.000030 -0.0000 1.0841 21. B(H 19,C 12) 1.0827 0.000009 -0.0000 1.0827 22. B(H 20,C 13) 1.0797 -0.000033 0.0000 1.0797 23. B(H 21,C 10) 1.0842 0.000033 -0.0000 1.0842 24. B(H 22,C 11) 1.0832 0.000048 -0.0000 1.0831 25. B(N 23,C 14) 1.3797 0.000273 -0.0003 1.3794 26. B(N 23,C 5) 1.3799 0.000201 -0.0001 1.3798 27. B(C 24,N 23) 1.4505 0.000308 -0.0004 1.4501 28. B(H 25,C 24) 1.0842 0.000009 -0.0001 1.0840 29. B(H 26,C 24) 1.0840 0.000033 -0.0001 1.0839 30. B(H 27,C 24) 1.0917 0.000017 -0.0000 1.0917 31. A(H 0,C 1,H 2) 104.39 -0.000008 0.03 104.42 32. A(H 0,C 1,C 3) 110.53 -0.000046 -0.02 110.51 33. A(H 2,C 1,C 3) 108.38 0.000037 0.01 108.40 34. A(H 0,C 1,C 4) 110.52 -0.000026 -0.03 110.48 35. A(H 2,C 1,C 4) 108.24 0.000058 0.01 108.25 36. A(C 3,C 1,C 4) 114.26 -0.000010 0.00 114.26 37. A(C 5,C 3,C 9) 118.90 -0.000036 0.01 118.91 38. A(C 1,C 3,C 9) 120.90 0.000066 -0.03 120.88 39. A(C 1,C 3,C 5) 120.16 -0.000030 0.02 120.18 40. A(C 1,C 4,C 14) 120.25 0.000082 -0.00 120.25 41. A(C 1,C 4,C 10) 120.84 -0.000012 -0.02 120.83 42. A(C 10,C 4,C 14) 118.85 -0.000069 0.02 118.87 43. A(C 6,C 5,N 23) 120.44 -0.000112 0.00 120.44 44. A(C 3,C 5,N 23) 119.81 0.000126 0.00 119.82 45. A(C 3,C 5,C 6) 119.74 -0.000015 -0.01 119.74 46. A(C 7,C 6,H 15) 119.07 -0.000026 0.06 119.13 47. A(C 5,C 6,H 15) 120.92 0.000023 -0.06 120.86 48. A(C 5,C 6,C 7) 119.98 0.000002 0.01 119.98 49. A(C 8,C 7,H 16) 120.23 -0.000005 -0.00 120.23 50. A(C 6,C 7,H 16) 119.35 0.000009 0.01 119.35 51. A(C 6,C 7,C 8) 120.41 -0.000004 -0.00 120.41 52. A(C 9,C 8,H 17) 120.04 0.000022 -0.01 120.03 53. A(C 7,C 8,H 17) 120.12 -0.000035 0.02 120.14 54. A(C 7,C 8,C 9) 119.84 0.000013 -0.00 119.83 55. A(C 8,C 9,H 18) 120.13 -0.000041 0.00 120.13 56. A(C 3,C 9,H 18) 118.75 0.000001 -0.00 118.75 57. A(C 3,C 9,C 8) 121.12 0.000040 0.00 121.12 58. A(C 11,C 10,H 21) 120.13 -0.000053 0.00 120.13 59. A(C 4,C 10,H 21) 118.72 -0.000080 0.02 118.74 60. A(C 4,C 10,C 11) 121.14 0.000132 -0.02 121.13 61. A(C 12,C 11,H 22) 120.09 -0.000070 0.02 120.11 62. A(C 10,C 11,H 22) 120.00 0.000022 -0.03 119.98 63. A(C 10,C 11,C 12) 119.90 0.000048 0.01 119.91 64. A(C 11,C 12,H 19) 120.18 -0.000023 0.01 120.20 65. A(C 11,C 12,C 13) 120.36 0.000000 -0.00 120.35 66. A(C 13,C 12,H 19) 119.46 0.000023 -0.01 119.45 67. A(C 12,C 13,C 14) 119.96 -0.000104 0.01 119.97 68. A(C 14,C 13,H 20) 120.92 0.000069 -0.04 120.88 69. A(C 12,C 13,H 20) 119.10 0.000034 0.03 119.13 70. A(C 4,C 14,C 13) 119.78 -0.000008 -0.01 119.77 71. A(C 13,C 14,N 23) 120.53 0.000017 -0.00 120.53 72. A(C 4,C 14,N 23) 119.68 -0.000010 0.02 119.70 73. A(C 14,N 23,C 24) 119.05 0.000181 -0.01 119.04 74. A(C 5,N 23,C 24) 118.97 0.000007 -0.00 118.97 75. A(C 5,N 23,C 14) 121.92 -0.000189 0.02 121.94 76. A(H 26,C 24,H 27) 109.50 -0.000121 0.04 109.54 77. A(H 25,C 24,H 27) 109.54 -0.000068 0.02 109.56 78. A(N 23,C 24,H 27) 110.79 0.000141 -0.06 110.73 79. A(H 25,C 24,H 26) 108.19 -0.000011 -0.00 108.19 80. A(N 23,C 24,H 26) 109.40 0.000075 -0.01 109.39 81. A(N 23,C 24,H 25) 109.39 -0.000019 0.01 109.39 82. D(C 5,C 3,C 1,H 2) 103.67 0.000017 0.12 103.80 83. D(C 9,C 3,C 1,H 2) -74.03 -0.000003 0.14 -73.88 84. D(C 9,C 3,C 1,H 0) 39.81 -0.000016 0.17 39.98 85. D(C 5,C 3,C 1,C 4) -17.09 -0.000077 0.10 -17.00 86. D(C 5,C 3,C 1,H 0) -142.49 0.000003 0.15 -142.34 87. D(C 9,C 3,C 1,C 4) 165.21 -0.000096 0.12 165.32 88. D(C 10,C 4,C 1,H 0) -39.38 0.000001 -0.15 -39.53 89. D(C 14,C 4,C 1,C 3) 17.83 0.000046 -0.04 17.79 90. D(C 14,C 4,C 1,H 2) -103.02 -0.000036 -0.07 -103.08 91. D(C 10,C 4,C 1,H 2) 74.37 0.000010 -0.12 74.25 92. D(C 10,C 4,C 1,C 3) -164.78 0.000091 -0.10 -164.88 93. D(C 14,C 4,C 1,H 0) 143.23 -0.000045 -0.09 143.14 94. D(C 6,C 5,C 3,C 9) -1.03 0.000004 0.01 -1.02 95. D(C 6,C 5,C 3,C 1) -178.77 -0.000017 0.03 -178.75 96. D(N 23,C 5,C 3,C 1) 1.93 0.000029 -0.02 1.91 97. D(N 23,C 5,C 3,C 9) 179.67 0.000050 -0.04 179.63 98. D(H 15,C 6,C 5,N 23) 1.97 -0.000026 -0.02 1.95 99. D(H 15,C 6,C 5,C 3) -177.32 0.000019 -0.06 -177.39 100. D(C 7,C 6,C 5,N 23) -179.95 -0.000052 0.04 -179.91 101. D(C 7,C 6,C 5,C 3) 0.75 -0.000008 0.00 0.75 102. D(H 16,C 7,C 6,H 15) -1.18 -0.000012 0.03 -1.16 103. D(H 16,C 7,C 6,C 5) -179.29 0.000014 -0.03 -179.33 104. D(C 8,C 7,C 6,H 15) 178.26 -0.000022 0.05 178.31 105. D(C 8,C 7,C 6,C 5) 0.15 0.000003 -0.01 0.14 106. D(H 17,C 8,C 7,H 16) -0.68 0.000005 0.01 -0.67 107. D(H 17,C 8,C 7,C 6) 179.88 0.000015 -0.01 179.87 108. D(C 9,C 8,C 7,H 16) 178.67 -0.000005 0.03 178.70 109. D(C 9,C 8,C 7,C 6) -0.77 0.000006 0.01 -0.76 110. D(H 18,C 9,C 3,C 1) -1.89 0.000002 -0.01 -1.90 111. D(C 8,C 9,C 3,C 5) 0.42 0.000005 -0.01 0.41 112. D(C 8,C 9,C 3,C 1) 178.15 0.000025 -0.03 178.12 113. D(H 18,C 9,C 8,H 17) -0.14 0.000004 0.01 -0.13 114. D(H 18,C 9,C 8,C 7) -179.49 0.000013 -0.02 -179.50 115. D(C 3,C 9,C 8,H 17) 179.83 -0.000020 0.02 179.85 116. D(C 3,C 9,C 8,C 7) 0.48 -0.000010 0.00 0.48 117. D(H 18,C 9,C 3,C 5) -179.62 -0.000017 0.01 -179.61 118. D(H 21,C 10,C 4,C 14) -179.99 -0.000015 0.06 -179.93 119. D(H 21,C 10,C 4,C 1) 2.58 -0.000064 0.12 2.70 120. D(C 11,C 10,C 4,C 14) -0.06 -0.000165 0.17 0.11 121. D(C 11,C 10,C 4,C 1) -177.48 -0.000214 0.23 -177.25 122. D(H 22,C 11,C 10,H 21) 0.13 -0.000075 -0.00 0.13 123. D(H 22,C 11,C 10,C 4) -179.80 0.000077 -0.11 -179.91 124. D(C 12,C 11,C 10,H 21) 179.97 0.000025 -0.05 179.91 125. D(C 12,C 11,C 10,C 4) 0.03 0.000177 -0.17 -0.13 126. D(H 19,C 12,C 11,H 22) 0.48 0.000020 0.03 0.51 127. D(H 19,C 12,C 11,C 10) -179.35 -0.000080 0.08 -179.27 128. D(C 13,C 12,C 11,H 22) 179.88 0.000032 -0.00 179.88 129. D(C 13,C 12,C 11,C 10) 0.05 -0.000068 0.05 0.10 130. D(H 20,C 13,C 12,H 19) 1.20 0.000014 0.04 1.25 131. D(H 20,C 13,C 12,C 11) -178.20 0.000002 0.07 -178.13 132. D(C 14,C 13,C 12,H 19) 179.30 -0.000035 0.03 179.33 133. D(C 14,C 13,C 12,C 11) -0.11 -0.000047 0.06 -0.05 134. D(N 23,C 14,C 13,H 20) -1.03 0.000047 -0.08 -1.12 135. D(C 4,C 14,C 13,H 20) 178.14 0.000006 -0.06 178.08 136. D(C 4,C 14,C 13,C 12) 0.08 0.000056 -0.05 0.03 137. D(N 23,C 14,C 4,C 10) 179.18 0.000007 -0.04 179.14 138. D(N 23,C 14,C 4,C 1) -3.38 0.000053 -0.10 -3.48 139. D(N 23,C 14,C 13,C 12) -179.09 0.000097 -0.07 -179.16 140. D(C 13,C 14,C 4,C 10) 0.00 0.000048 -0.06 -0.06 141. D(C 13,C 14,C 4,C 1) 177.44 0.000094 -0.12 177.32 142. D(C 24,N 23,C 5,C 3) -168.60 0.000006 -0.04 -168.64 143. D(C 14,N 23,C 5,C 6) -164.97 0.000082 -0.17 -165.14 144. D(C 14,N 23,C 5,C 3) 14.33 0.000037 -0.13 14.20 145. D(C 24,N 23,C 14,C 13) -11.47 -0.000077 0.11 -11.36 146. D(C 24,N 23,C 14,C 4) 169.35 -0.000036 0.10 169.45 147. D(C 5,N 23,C 14,C 13) 165.60 -0.000113 0.21 165.80 148. D(C 5,N 23,C 14,C 4) -13.58 -0.000072 0.19 -13.39 149. D(C 24,N 23,C 5,C 6) 12.10 0.000051 -0.08 12.02 150. D(H 27,C 24,N 23,C 14) 88.11 -0.000059 0.16 88.27 151. D(H 27,C 24,N 23,C 5) -89.05 -0.000018 0.07 -88.98 152. D(H 26,C 24,N 23,C 14) -151.08 -0.000071 0.17 -150.91 153. D(H 26,C 24,N 23,C 5) 31.76 -0.000030 0.07 31.83 154. D(H 25,C 24,N 23,C 14) -32.74 -0.000052 0.16 -32.58 155. D(H 25,C 24,N 23,C 5) 150.10 -0.000011 0.07 150.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.070749 -0.767650 0.362696 C 0.010980 0.113202 -0.279598 H -0.037420 -0.288868 -1.303969 C 1.323771 0.767637 -0.096788 C -1.147239 1.009100 -0.078696 C 1.423412 2.172528 -0.116339 C 2.679211 2.784083 0.031883 C 3.804265 2.012800 0.179434 C 3.711211 0.623159 0.180472 C 2.477438 0.017149 0.047926 C -2.420212 0.494670 0.092743 C -3.514125 1.326241 0.224745 C -3.344319 2.708256 0.188862 C -2.094449 3.249224 0.020812 C -0.977773 2.407391 -0.115069 H 2.771525 3.859835 0.061615 H 4.765773 2.494943 0.303927 H 4.602440 0.018638 0.295072 H 2.398562 -1.064057 0.056167 H -4.197497 3.364889 0.303724 H -1.981444 4.322951 0.026471 H -2.548022 -0.581544 0.121545 H -4.502179 0.903442 0.359523 N 0.285984 2.938962 -0.267276 C 0.425397 4.357449 -0.534178 H -0.420147 4.698109 -1.120766 H 1.327508 4.528255 -1.110212 H 0.475037 4.923083 0.398234 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.133697 -1.450648 0.685395 1 C 6.0000 0 12.011 0.020749 0.213922 -0.528364 2 H 1.0000 0 1.008 -0.070714 -0.545881 -2.464144 3 C 6.0000 0 12.011 2.501566 1.450623 -0.182902 4 C 6.0000 0 12.011 -2.167967 1.906923 -0.148713 5 C 6.0000 0 12.011 2.689859 4.105482 -0.219849 6 C 6.0000 0 12.011 5.062974 5.261155 0.060250 7 C 6.0000 0 12.011 7.189019 3.803641 0.339081 8 C 6.0000 0 12.011 7.013173 1.177601 0.341043 9 C 6.0000 0 12.011 4.681680 0.032408 0.090567 10 C 6.0000 0 12.011 -4.573538 0.934792 0.175258 11 C 6.0000 0 12.011 -6.640733 2.506232 0.424706 12 C 6.0000 0 12.011 -6.319847 5.117862 0.356898 13 C 6.0000 0 12.011 -3.957934 6.140143 0.039328 14 C 6.0000 0 12.011 -1.847723 4.549310 -0.217449 15 H 1.0000 0 1.008 5.237424 7.294030 0.116436 16 H 1.0000 0 1.008 9.006005 4.714760 0.574339 17 H 1.0000 0 1.008 8.697351 0.035221 0.557606 18 H 1.0000 0 1.008 4.532625 -2.010776 0.106141 19 H 1.0000 0 1.008 -7.932119 6.358718 0.573954 20 H 1.0000 0 1.008 -3.744386 8.169194 0.050023 21 H 1.0000 0 1.008 -4.815065 -1.098958 0.229687 22 H 1.0000 0 1.008 -8.507885 1.707257 0.679401 23 N 7.0000 0 14.007 0.540431 5.553834 -0.505079 24 C 6.0000 0 12.011 0.803884 8.234386 -1.009451 25 H 1.0000 0 1.008 -0.793963 8.878139 -2.117942 26 H 1.0000 0 1.008 2.508627 8.557162 -2.097997 27 H 1.0000 0 1.008 0.897690 9.303279 0.752554 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.093216365753 0.00000000 0.00000000 H 2 1 0 1.101516631105 104.41746160 0.00000000 C 2 1 3 1.478216816114 110.51501746 243.63066516 C 2 1 3 1.477993561117 110.48490281 116.18635147 C 4 2 1 1.408555753397 120.17701222 217.66381165 C 6 4 2 1.404635496260 119.73771049 181.25418311 C 7 6 4 1.372004582255 119.98100476 0.75016864 C 8 7 6 1.392753414870 120.41067774 0.14297582 C 9 8 7 1.380946022928 119.83322009 359.23899402 C 5 2 1 1.383650989840 120.82630514 320.47376878 C 11 5 2 1.380426751960 121.12710722 182.74630025 C 12 11 5 1.392870439582 119.90976416 359.86894542 C 13 12 11 1.372247466062 120.35399654 0.09792959 C 14 13 12 1.405030081843 119.96934587 359.95126192 H 7 6 4 1.080114230758 120.85994984 182.61293528 H 8 7 6 1.082800556058 119.35389825 180.67247587 H 9 8 7 1.082990320368 120.13541594 179.86487861 H 10 9 8 1.084111058381 120.12804321 180.49525334 H 13 12 11 1.082714797886 120.19496797 180.72813245 H 14 13 12 1.079672681766 119.12647977 181.87227231 H 11 5 2 1.084159430398 118.73879488 2.70238621 H 12 11 5 1.083132421922 119.97594393 180.08653593 N 15 14 13 1.379426076470 120.52460276 180.83892400 C 24 15 14 1.450096023118 119.03507642 348.64003453 H 25 24 15 1.084010964461 109.39118052 327.41908152 H 25 24 15 1.083878749898 109.38954430 209.08317640 H 25 24 15 1.091695532586 110.73205953 88.26671113 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065879536395 0.00000000 0.00000000 H 2 1 0 2.081564764749 104.41746160 0.00000000 C 2 1 3 2.793424949012 110.51501746 243.63066516 C 2 1 3 2.793003058209 110.48490281 116.18635147 C 4 2 1 2.661784618279 120.17701222 217.66381165 C 6 4 2 2.654376405916 119.73771049 181.25418311 C 7 6 4 2.592712914947 119.98100476 0.75016864 C 8 7 6 2.631922526187 120.41067774 0.14297582 C 9 8 7 2.609609789062 119.83322009 359.23899402 C 5 2 1 2.614721435727 120.82630514 320.47376878 C 11 5 2 2.608628509143 121.12710722 182.74630025 C 12 11 5 2.632143670845 119.90976416 359.86894542 C 13 12 11 2.593171898824 120.35399654 0.09792959 C 14 13 12 2.655122064604 119.96934587 359.95126192 H 7 6 4 2.041120089484 120.85994984 182.61293528 H 8 7 6 2.046196508607 119.35389825 180.67247587 H 9 8 7 2.046555111183 120.13541594 179.86487861 H 10 9 8 2.048672999095 120.12804321 180.49525334 H 13 12 11 2.046034449149 120.19496797 180.72813245 H 14 13 12 2.040285682814 119.12647977 181.87227231 H 11 5 2 2.048764408961 118.73879488 2.70238621 H 12 11 5 2.046823644203 119.97594393 180.08653593 N 15 14 13 2.606737506518 120.52460276 180.83892400 C 24 15 14 2.740284351582 119.03507642 348.64003453 H 25 24 15 2.048483848999 109.39118052 327.41908152 H 25 24 15 2.048233999684 109.38954430 209.08317640 H 25 24 15 2.063005578212 110.73205953 88.26671113 ************************************************************ * 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 ... 5.688e-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 ... 0.040 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31644 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31644 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 129.22 (59.55%) Average number of basis functions per batch ... 332.66 (61.26%) Average number of large shells per batch ... 95.62 (74.00%) Average number of large basis fcns per batch ... 239.22 (71.91%) Maximum spatial batch extension ... 17.91, 16.66, 15.25 au Average spatial batch extension ... 0.41, 0.43, 0.48 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11690 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11690 Total number of batches ... 198 Average number of points per batch ... 59 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.77 (63.95%) Average number of basis functions per batch ... 361.46 (66.57%) Average number of large shells per batch ... 104.04 (74.97%) Average number of large basis fcns per batch ... 262.88 (72.73%) Maximum spatial batch extension ... 13.65, 14.95, 14.39 au Average spatial batch extension ... 0.46, 0.59, 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) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14746 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14746 Total number of batches ... 243 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 135.41 (62.40%) Average number of basis functions per batch ... 350.28 (64.51%) Average number of large shells per batch ... 101.09 (74.66%) Average number of large basis fcns per batch ... 253.84 (72.47%) Maximum spatial batch extension ... 13.65, 15.55, 15.29 au Average spatial batch extension ... 0.47, 0.51, 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27694 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27694 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 130.95 (60.34%) Average number of basis functions per batch ... 337.16 (62.09%) Average number of large shells per batch ... 97.68 (74.60%) Average number of large basis fcns per batch ... 246.11 (72.99%) Maximum spatial batch extension ... 17.19, 15.27, 15.73 au Average spatial batch extension ... 0.44, 0.44, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.525 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 802 GEPOL Volume ... 1613.1379 GEPOL Surface-area ... 821.9830 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 -594.8005840770 0.000000000000 0.00019077 0.00000223 0.0003649 0.000557937 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -594.80058800 -0.0000039275 0.000331 0.000331 0.000364 0.000004 *** Restarting incremental Fock matrix formation *** 2 -594.80059443 -0.0000064266 0.000265 0.000632 0.001387 0.000016 3 -594.80060574 -0.0000113047 0.000094 0.000604 0.000164 0.000003 4 -594.80060500 0.0000007315 0.000216 0.000453 0.000111 0.000001 5 -594.80060603 -0.0000010262 0.000010 0.000066 0.000019 0.000000 6 -594.80060603 -0.0000000001 0.000017 0.000036 0.000013 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) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120946 ( 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 ... 120946 Total number of batches ... 1905 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.47 (54.60%) Average number of basis functions per batch ... 301.27 (55.48%) Average number of large shells per batch ... 86.10 (72.68%) Average number of large basis fcns per batch ... 211.99 (70.37%) Maximum spatial batch extension ... 19.54, 16.35, 22.41 au Average spatial batch extension ... 0.28, 0.30, 0.31 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000410937 Integrated number of electrons ... 103.000047118 Previous integrated no of electrons ... 103.009837382 Old exchange energy = -9.716401776 Eh New exchange energy = -9.716373970 Eh Exchange energy change after final integration = 0.000027806 Eh Total energy after final integration = -594.800167302 Eh Final COS-X integration done in = 12.810 sec Total Energy : -594.80016730 Eh -16185.33540 eV Last Energy change ... -1.4084e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2212e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760759 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010759 Total SCF time: 0 days 0 hours 1 min 16 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800167301657 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000018486 0.000036330 0.000097919 2 C : -0.000071345 -0.000040066 -0.000264764 3 H : -0.000016102 -0.000009770 0.000073542 4 C : 0.000078964 0.000064047 0.000096695 5 C : -0.000040018 -0.000015204 0.000107444 6 C : -0.000078821 -0.000237895 -0.000057927 7 C : 0.000018409 0.000013243 0.000057717 8 C : 0.000044649 -0.000202188 0.000045602 9 C : 0.000037104 0.000108154 0.000030043 10 C : -0.000088640 0.000045337 0.000036877 11 C : -0.000237338 0.000193912 -0.000260710 12 C : 0.000290654 -0.000127367 0.000323812 13 C : -0.000080571 -0.000045292 0.000009626 14 C : -0.000103696 0.000217856 0.000005687 15 C : -0.000005881 -0.000191161 0.000060064 16 H : -0.000075405 0.000228451 -0.000022112 17 H : 0.000005637 -0.000009919 0.000012137 18 H : -0.000013405 -0.000017078 0.000032707 19 H : -0.000013947 -0.000015099 0.000039633 20 H : -0.000022069 0.000015753 0.000017782 21 H : 0.000077853 -0.000002185 -0.000005673 22 H : -0.000012306 -0.000000160 0.000032181 23 H : -0.000054046 0.000012768 -0.000018824 24 N : -0.000042570 0.000294465 0.000047788 25 C : -0.000016136 -0.000085220 -0.000144796 26 H : 0.000007405 -0.000048586 0.000046756 27 H : -0.000027755 -0.000040622 0.000111196 28 H : -0.000038830 0.000004107 0.000021732 Difference to translation invariance: : -0.0004966930 0.0001466121 0.0005321342 Norm of the cartesian gradient ... 0.0009778733 RMS gradient ... 0.0001066947 MAX gradient ... 0.0003238117 ------- TIMINGS ------- Total SCF gradient time ... 23.959 sec One electron gradient .... 0.274 sec ( 1.1%) Prescreening matrices .... 0.264 sec ( 1.1%) RI-J Coulomb gradient .... 2.257 sec ( 9.4%) COSX gradient .... 12.836 sec ( 53.6%) XC gradient .... 5.558 sec ( 23.2%) CPCM gradient .... 1.990 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.968 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800167302 Eh Current gradient norm .... 0.000977873 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 .... 0.999855230 Lowest eigenvalues of augmented Hessian: -0.000004897 0.002768512 0.010689356 0.017676312 0.020253622 Length of the computed step .... 0.017017728 The final length of the internal step .... 0.017017728 Converting the step to cartesian space: Initial RMS(Int)= 0.0013668968 Transforming coordinates: Iter 0: RMS(Cart)= 0.0043870226 RMS(Int)= 0.0013668025 Iter 1: RMS(Cart)= 0.0000072687 RMS(Int)= 0.0000036180 Iter 2: RMS(Cart)= 0.0000000256 RMS(Int)= 0.0000000127 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000091467 0.0000050000 NO RMS gradient 0.0000538544 0.0001000000 YES MAX gradient 0.0002196020 0.0003000000 YES RMS step 0.0013668968 0.0020000000 YES MAX step 0.0043932938 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.05 Max(Dihed) 0.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0932 0.000018 0.0000 1.0932 2. B(H 2,C 1) 1.1015 -0.000042 0.0000 1.1015 3. B(C 3,C 1) 1.4782 0.000115 -0.0001 1.4781 4. B(C 4,C 1) 1.4780 0.000049 -0.0001 1.4779 5. B(C 5,C 3) 1.4086 -0.000077 -0.0001 1.4084 6. B(C 6,C 5) 1.4046 0.000104 -0.0001 1.4046 7. B(C 7,C 6) 1.3720 0.000154 -0.0002 1.3718 8. B(C 8,C 7) 1.3928 -0.000074 0.0000 1.3928 9. B(C 9,C 8) 1.3809 0.000061 -0.0000 1.3809 10. B(C 9,C 3) 1.3839 -0.000020 -0.0000 1.3838 11. B(C 10,C 4) 1.3837 -0.000034 -0.0001 1.3836 12. B(C 11,C 10) 1.3804 -0.000209 0.0002 1.3806 13. B(C 12,C 11) 1.3929 0.000026 -0.0002 1.3927 14. B(C 13,C 12) 1.3722 0.000044 -0.0000 1.3722 15. B(C 14,C 4) 1.4090 -0.000049 0.0000 1.4090 16. B(C 14,C 13) 1.4050 0.000069 -0.0001 1.4050 17. B(H 15,C 6) 1.0801 0.000220 -0.0004 1.0798 18. B(H 16,C 7) 1.0828 0.000015 -0.0000 1.0828 19. B(H 17,C 8) 1.0830 0.000016 -0.0000 1.0829 20. B(H 18,C 9) 1.0841 0.000017 -0.0001 1.0841 21. B(H 19,C 12) 1.0827 0.000007 -0.0000 1.0827 22. B(H 20,C 13) 1.0797 -0.000001 0.0000 1.0797 23. B(H 21,C 10) 1.0842 0.000009 -0.0001 1.0841 24. B(H 22,C 11) 1.0831 0.000027 -0.0001 1.0831 25. B(N 23,C 14) 1.3794 -0.000021 -0.0001 1.3794 26. B(N 23,C 5) 1.3798 0.000031 -0.0001 1.3798 27. B(C 24,N 23) 1.4501 -0.000180 0.0001 1.4502 28. B(H 25,C 24) 1.0840 -0.000052 -0.0000 1.0840 29. B(H 26,C 24) 1.0839 -0.000070 0.0001 1.0840 30. B(H 27,C 24) 1.0917 0.000006 -0.0000 1.0917 31. A(H 0,C 1,H 2) 104.42 0.000012 0.01 104.43 32. A(H 0,C 1,C 3) 110.52 -0.000024 0.02 110.53 33. A(H 2,C 1,C 3) 108.40 0.000035 -0.02 108.38 34. A(H 0,C 1,C 4) 110.48 -0.000038 0.00 110.49 35. A(H 2,C 1,C 4) 108.25 0.000057 -0.02 108.23 36. A(C 3,C 1,C 4) 114.25 -0.000033 0.01 114.27 37. A(C 5,C 3,C 9) 118.91 -0.000020 0.01 118.92 38. A(C 1,C 3,C 9) 120.88 0.000042 -0.03 120.85 39. A(C 1,C 3,C 5) 120.18 -0.000022 0.01 120.19 40. A(C 1,C 4,C 14) 120.25 -0.000008 0.00 120.25 41. A(C 1,C 4,C 10) 120.83 0.000059 -0.03 120.79 42. A(C 10,C 4,C 14) 118.87 -0.000049 0.03 118.90 43. A(C 6,C 5,N 23) 120.44 -0.000089 0.01 120.46 44. A(C 3,C 5,N 23) 119.82 0.000034 0.01 119.82 45. A(C 3,C 5,C 6) 119.74 0.000055 -0.02 119.72 46. A(C 7,C 6,H 15) 119.13 0.000120 0.03 119.16 47. A(C 5,C 6,H 15) 120.86 -0.000051 -0.05 120.81 48. A(C 5,C 6,C 7) 119.98 -0.000069 0.02 120.00 49. A(C 8,C 7,H 16) 120.23 -0.000015 0.00 120.23 50. A(C 6,C 7,H 16) 119.35 0.000022 0.00 119.35 51. A(C 6,C 7,C 8) 120.41 -0.000007 -0.00 120.41 52. A(C 9,C 8,H 17) 120.03 -0.000015 -0.01 120.02 53. A(C 7,C 8,H 17) 120.14 0.000004 0.02 120.15 54. A(C 7,C 8,C 9) 119.83 0.000011 -0.01 119.82 55. A(C 8,C 9,H 18) 120.13 -0.000026 0.00 120.13 56. A(C 3,C 9,H 18) 118.75 -0.000004 -0.00 118.75 57. A(C 3,C 9,C 8) 121.12 0.000031 -0.00 121.12 58. A(C 11,C 10,H 21) 120.13 -0.000006 -0.00 120.13 59. A(C 4,C 10,H 21) 118.74 -0.000025 0.01 118.75 60. A(C 4,C 10,C 11) 121.13 0.000032 -0.01 121.12 61. A(C 12,C 11,H 22) 120.11 -0.000047 0.03 120.14 62. A(C 10,C 11,H 22) 119.98 -0.000023 -0.02 119.96 63. A(C 10,C 11,C 12) 119.91 0.000071 -0.01 119.90 64. A(C 11,C 12,H 19) 120.19 0.000014 0.01 120.20 65. A(C 11,C 12,C 13) 120.35 -0.000031 0.01 120.36 66. A(C 13,C 12,H 19) 119.45 0.000017 -0.01 119.44 67. A(C 12,C 13,C 14) 119.97 -0.000098 0.02 119.99 68. A(C 14,C 13,H 20) 120.88 -0.000047 -0.02 120.86 69. A(C 12,C 13,H 20) 119.13 0.000144 -0.01 119.12 70. A(C 4,C 14,C 13) 119.77 0.000076 -0.04 119.73 71. A(C 13,C 14,N 23) 120.52 -0.000112 0.03 120.56 72. A(C 4,C 14,N 23) 119.70 0.000035 0.01 119.71 73. A(C 14,N 23,C 24) 119.04 0.000014 -0.00 119.03 74. A(C 5,N 23,C 24) 118.96 0.000016 -0.02 118.94 75. A(C 5,N 23,C 14) 121.94 -0.000031 0.01 121.96 76. A(H 26,C 24,H 27) 109.54 0.000010 0.03 109.56 77. A(H 25,C 24,H 27) 109.56 0.000015 0.02 109.58 78. A(N 23,C 24,H 27) 110.73 -0.000006 -0.04 110.69 79. A(H 25,C 24,H 26) 108.19 0.000067 -0.02 108.16 80. A(N 23,C 24,H 26) 109.39 -0.000043 0.01 109.40 81. A(N 23,C 24,H 25) 109.39 -0.000042 0.01 109.40 82. D(C 5,C 3,C 1,H 2) 103.80 0.000005 0.09 103.89 83. D(C 9,C 3,C 1,H 2) -73.88 0.000003 0.10 -73.79 84. D(C 9,C 3,C 1,H 0) 39.98 0.000023 0.11 40.09 85. D(C 5,C 3,C 1,C 4) -17.00 -0.000071 0.13 -16.87 86. D(C 5,C 3,C 1,H 0) -142.34 0.000026 0.10 -142.24 87. D(C 9,C 3,C 1,C 4) 165.32 -0.000073 0.13 165.46 88. D(C 10,C 4,C 1,H 0) -39.53 -0.000029 -0.05 -39.58 89. D(C 14,C 4,C 1,C 3) 17.79 0.000044 -0.04 17.75 90. D(C 14,C 4,C 1,H 2) -103.08 -0.000020 -0.01 -103.09 91. D(C 10,C 4,C 1,H 2) 74.25 -0.000004 -0.05 74.19 92. D(C 10,C 4,C 1,C 3) -164.88 0.000060 -0.08 -164.97 93. D(C 14,C 4,C 1,H 0) 143.14 -0.000045 -0.01 143.14 94. D(C 6,C 5,C 3,C 9) -1.02 0.000020 -0.03 -1.05 95. D(C 6,C 5,C 3,C 1) -178.75 0.000016 -0.02 -178.76 96. D(N 23,C 5,C 3,C 1) 1.91 0.000041 -0.06 1.85 97. D(N 23,C 5,C 3,C 9) 179.63 0.000045 -0.07 179.57 98. D(H 15,C 6,C 5,N 23) 1.95 -0.000041 0.05 2.00 99. D(H 15,C 6,C 5,C 3) -177.39 -0.000016 0.01 -177.38 100. D(C 7,C 6,C 5,N 23) -179.91 -0.000042 0.06 -179.84 101. D(C 7,C 6,C 5,C 3) 0.75 -0.000017 0.02 0.77 102. D(H 16,C 7,C 6,H 15) -1.16 -0.000000 -0.00 -1.16 103. D(H 16,C 7,C 6,C 5) -179.33 0.000004 -0.01 -179.34 104. D(C 8,C 7,C 6,H 15) 178.31 -0.000002 0.00 178.32 105. D(C 8,C 7,C 6,C 5) 0.14 0.000002 -0.01 0.14 106. D(H 17,C 8,C 7,H 16) -0.67 0.000006 -0.00 -0.67 107. D(H 17,C 8,C 7,C 6) 179.86 0.000008 -0.01 179.86 108. D(C 9,C 8,C 7,H 16) 178.70 0.000009 -0.00 178.70 109. D(C 9,C 8,C 7,C 6) -0.76 0.000011 -0.01 -0.77 110. D(H 18,C 9,C 3,C 1) -1.90 -0.000011 0.01 -1.89 111. D(C 8,C 9,C 3,C 5) 0.41 -0.000008 0.01 0.42 112. D(C 8,C 9,C 3,C 1) 178.12 -0.000005 0.01 178.12 113. D(H 18,C 9,C 8,H 17) -0.13 0.000001 0.01 -0.12 114. D(H 18,C 9,C 8,C 7) -179.50 -0.000002 0.00 -179.50 115. D(C 3,C 9,C 8,H 17) 179.85 -0.000004 0.01 179.86 116. D(C 3,C 9,C 8,C 7) 0.48 -0.000008 0.00 0.48 117. D(H 18,C 9,C 3,C 5) -179.61 -0.000013 0.01 -179.59 118. D(H 21,C 10,C 4,C 14) -179.93 -0.000004 0.07 -179.86 119. D(H 21,C 10,C 4,C 1) 2.70 -0.000021 0.12 2.82 120. D(C 11,C 10,C 4,C 14) 0.11 -0.000094 0.20 0.31 121. D(C 11,C 10,C 4,C 1) -177.25 -0.000111 0.24 -177.01 122. D(H 22,C 11,C 10,H 21) 0.13 -0.000057 0.05 0.18 123. D(H 22,C 11,C 10,C 4) -179.91 0.000035 -0.08 -179.99 124. D(C 12,C 11,C 10,H 21) 179.91 0.000020 -0.07 179.84 125. D(C 12,C 11,C 10,C 4) -0.13 0.000112 -0.20 -0.33 126. D(H 19,C 12,C 11,H 22) 0.51 0.000029 -0.02 0.49 127. D(H 19,C 12,C 11,C 10) -179.27 -0.000049 0.10 -179.18 128. D(C 13,C 12,C 11,H 22) 179.88 0.000031 -0.06 179.82 129. D(C 13,C 12,C 11,C 10) 0.10 -0.000047 0.06 0.16 130. D(H 20,C 13,C 12,H 19) 1.25 0.000012 0.05 1.30 131. D(H 20,C 13,C 12,C 11) -178.13 0.000011 0.09 -178.04 132. D(C 14,C 13,C 12,H 19) 179.33 -0.000032 0.04 179.37 133. D(C 14,C 13,C 12,C 11) -0.05 -0.000034 0.08 0.03 134. D(N 23,C 14,C 13,H 20) -1.12 0.000025 -0.07 -1.19 135. D(C 4,C 14,C 13,H 20) 178.08 0.000009 -0.09 177.99 136. D(C 4,C 14,C 13,C 12) 0.03 0.000051 -0.08 -0.05 137. D(N 23,C 14,C 4,C 10) 179.14 -0.000004 -0.07 179.07 138. D(N 23,C 14,C 4,C 1) -3.48 0.000014 -0.12 -3.60 139. D(N 23,C 14,C 13,C 12) -179.16 0.000067 -0.06 -179.22 140. D(C 13,C 14,C 4,C 10) -0.06 0.000013 -0.06 -0.12 141. D(C 13,C 14,C 4,C 1) 177.32 0.000032 -0.10 177.22 142. D(C 24,N 23,C 5,C 3) -168.64 0.000013 -0.11 -168.75 143. D(C 14,N 23,C 5,C 6) -165.14 0.000047 -0.15 -165.30 144. D(C 14,N 23,C 5,C 3) 14.20 0.000023 -0.11 14.08 145. D(C 24,N 23,C 14,C 13) -11.36 -0.000058 0.18 -11.18 146. D(C 24,N 23,C 14,C 4) 169.45 -0.000042 0.20 169.65 147. D(C 5,N 23,C 14,C 13) 165.80 -0.000068 0.18 165.99 148. D(C 5,N 23,C 14,C 4) -13.39 -0.000052 0.20 -13.19 149. D(C 24,N 23,C 5,C 6) 12.02 0.000037 -0.15 11.87 150. D(H 27,C 24,N 23,C 14) 88.27 -0.000032 0.24 88.50 151. D(H 27,C 24,N 23,C 5) -88.98 -0.000021 0.24 -88.74 152. D(H 26,C 24,N 23,C 14) -150.92 -0.000051 0.25 -150.67 153. D(H 26,C 24,N 23,C 5) 31.83 -0.000040 0.25 32.09 154. D(H 25,C 24,N 23,C 14) -32.58 -0.000020 0.23 -32.35 155. D(H 25,C 24,N 23,C 5) 150.17 -0.000009 0.24 150.41 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.070488 -0.766549 0.367561 C 0.010969 0.113354 -0.276102 H -0.038114 -0.290073 -1.299926 C 1.323829 0.767961 -0.095578 C -1.147168 1.009480 -0.076230 C 1.423470 2.172723 -0.115322 C 2.679640 2.783745 0.031165 C 3.804732 2.012548 0.176678 C 3.711617 0.622893 0.177549 C 2.477525 0.017170 0.047005 C -2.419868 0.494612 0.095281 C -3.514885 1.325965 0.221469 C -3.345382 2.707785 0.183626 C -2.095249 3.248908 0.018209 C -0.977778 2.407743 -0.114671 H 2.771520 3.859179 0.060820 H 4.766429 2.494628 0.299616 H 4.602821 0.018092 0.290397 H 2.398368 -1.063964 0.055160 H -4.198906 3.364463 0.295428 H -1.982596 4.322679 0.023708 H -2.547151 -0.581532 0.126804 H -4.502805 0.902662 0.355106 N 0.286086 2.939285 -0.265524 C 0.425957 4.358269 -0.530219 H -0.421247 4.701069 -1.113103 H 1.326114 4.529427 -1.109435 H 0.479501 4.921358 0.403486 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.133202 -1.448567 0.694590 1 C 6.0000 0 12.011 0.020728 0.214208 -0.521756 2 H 1.0000 0 1.008 -0.072025 -0.548158 -2.456504 3 C 6.0000 0 12.011 2.501674 1.451236 -0.180617 4 C 6.0000 0 12.011 -2.167833 1.907640 -0.144054 5 C 6.0000 0 12.011 2.689968 4.105852 -0.217926 6 C 6.0000 0 12.011 5.063785 5.260516 0.058893 7 C 6.0000 0 12.011 7.189902 3.803164 0.333873 8 C 6.0000 0 12.011 7.013940 1.177097 0.335519 9 C 6.0000 0 12.011 4.681844 0.032447 0.088827 10 C 6.0000 0 12.011 -4.572888 0.934681 0.180054 11 C 6.0000 0 12.011 -6.642170 2.505711 0.418517 12 C 6.0000 0 12.011 -6.321856 5.116972 0.347003 13 C 6.0000 0 12.011 -3.959447 6.139547 0.034410 14 C 6.0000 0 12.011 -1.847733 4.549975 -0.216697 15 H 1.0000 0 1.008 5.237413 7.292792 0.114934 16 H 1.0000 0 1.008 9.007245 4.714163 0.566192 17 H 1.0000 0 1.008 8.698072 0.034188 0.548771 18 H 1.0000 0 1.008 4.532259 -2.010601 0.104238 19 H 1.0000 0 1.008 -7.934783 6.357914 0.558279 20 H 1.0000 0 1.008 -3.746564 8.168680 0.044802 21 H 1.0000 0 1.008 -4.813418 -1.098935 0.239625 22 H 1.0000 0 1.008 -8.509068 1.705783 0.671052 23 N 7.0000 0 14.007 0.540623 5.554443 -0.501769 24 C 6.0000 0 12.011 0.804942 8.235934 -1.001968 25 H 1.0000 0 1.008 -0.796042 8.883733 -2.103460 26 H 1.0000 0 1.008 2.505992 8.559377 -2.096529 27 H 1.0000 0 1.008 0.906126 9.300019 0.762478 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.093236656117 0.00000000 0.00000000 H 2 1 0 1.101534431971 104.42659988 0.00000000 C 2 1 3 1.478072948608 110.53184064 243.64121513 C 2 1 3 1.477927948595 110.48777005 116.16539851 C 4 2 1 1.408430264144 120.18883568 217.76283720 C 6 4 2 1.404552735624 119.71636116 181.23625011 C 7 6 4 1.371770122924 120.00148181 0.77370573 C 8 7 6 1.392771511835 120.40879942 0.13555124 C 9 8 7 1.380914755240 119.82454587 359.23255216 C 5 2 1 1.383571657588 120.79411587 320.42343976 C 11 5 2 1.380627989190 121.11936298 182.98640324 C 12 11 5 1.392691660109 119.89691019 359.66916876 C 13 12 11 1.372227987318 120.35896223 0.15791140 C 14 13 12 1.404975601665 119.99383667 0.02917169 H 7 6 4 1.079759133018 120.81414418 182.62180179 H 8 7 6 1.082762401205 119.35432052 180.65964597 H 9 8 7 1.082942202515 120.15070721 179.85661591 H 10 9 8 1.084058864408 120.13236415 180.49895418 H 13 12 11 1.082695438200 120.20093704 180.82316972 H 14 13 12 1.079678222254 119.11886442 181.95751623 H 11 5 2 1.084103035022 118.75087982 2.81792431 H 12 11 5 1.083065283882 119.95941457 180.00642638 N 15 14 13 1.379364101784 120.55718572 180.77537714 C 24 15 14 1.450221503981 119.03774893 348.82462686 H 25 24 15 1.083983974840 109.40199818 327.65406143 H 25 24 15 1.084006195569 109.39688427 209.33240140 H 25 24 15 1.091669145861 110.69031702 88.50590537 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065917879626 0.00000000 0.00000000 H 2 1 0 2.081598403509 104.42659988 0.00000000 C 2 1 3 2.793153078827 110.53184064 243.64121513 C 2 1 3 2.792879068513 110.48777005 116.16539851 C 4 2 1 2.661547477958 120.18883568 217.76283720 C 6 4 2 2.654220010979 119.71636116 181.23625011 C 7 6 4 2.592269851023 120.00148181 0.77370573 C 8 7 6 2.631956724495 120.40879942 0.13555124 C 9 8 7 2.609550701694 119.82454587 359.23255216 C 5 2 1 2.614571519498 120.79411587 320.42343976 C 11 5 2 2.609008792396 121.11936298 182.98640324 C 12 11 5 2.631805826603 119.89691019 359.66916876 C 13 12 11 2.593135089333 120.35896223 0.15791140 C 14 13 12 2.655019111988 119.99383667 0.02917169 H 7 6 4 2.040449052004 120.81414418 182.62180179 H 8 7 6 2.046124406384 119.35432052 180.65964597 H 9 8 7 2.046464181619 120.15070721 179.85661591 H 10 9 8 2.048574366782 120.13236415 180.49895418 H 13 12 11 2.045997864644 120.20093704 180.82316972 H 14 13 12 2.040296152818 119.11886442 181.95751623 H 11 5 2 2.048657837145 118.75087982 2.81792431 H 12 11 5 2.046696771695 119.95941457 180.00642638 N 15 14 13 2.606620391333 120.55718572 180.77537714 C 24 15 14 2.740521476047 119.03774893 348.82462686 H 25 24 15 2.048432846008 109.40199818 327.65406143 H 25 24 15 2.048474837100 109.39688427 209.33240140 H 25 24 15 2.062955714528 110.69031702 88.50590537 ************************************************************ * 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 ... 5.682e-06 Time for diagonalization ... 0.047 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 ... 0.087 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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31643 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31643 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 129.35 (59.61%) Average number of basis functions per batch ... 333.05 (61.33%) Average number of large shells per batch ... 95.69 (73.98%) Average number of large basis fcns per batch ... 239.60 (71.94%) Maximum spatial batch extension ... 17.91, 16.66, 15.26 au Average spatial batch extension ... 0.41, 0.43, 0.47 au Time for grid setup = 0.149 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11690 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11690 Total number of batches ... 198 Average number of points per batch ... 59 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.19 (63.68%) Average number of basis functions per batch ... 360.19 (66.33%) Average number of large shells per batch ... 103.19 (74.67%) Average number of large basis fcns per batch ... 260.12 (72.22%) Maximum spatial batch extension ... 13.66, 14.47, 14.38 au Average spatial batch extension ... 0.45, 0.59, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14746 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14746 Total number of batches ... 243 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 135.56 (62.47%) Average number of basis functions per batch ... 350.75 (64.59%) Average number of large shells per batch ... 101.06 (74.55%) Average number of large basis fcns per batch ... 253.69 (72.33%) Maximum spatial batch extension ... 13.66, 15.55, 15.29 au Average spatial batch extension ... 0.48, 0.51, 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27696 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27696 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 130.82 (60.29%) Average number of basis functions per batch ... 336.72 (62.01%) Average number of large shells per batch ... 97.68 (74.67%) Average number of large basis fcns per batch ... 245.93 (73.04%) Maximum spatial batch extension ... 17.19, 15.27, 15.73 au Average spatial batch extension ... 0.43, 0.44, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.532 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 803 GEPOL Volume ... 1613.2732 GEPOL Surface-area ... 822.0057 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 -594.8005780055 0.000000000000 0.00030809 0.00000333 0.0003758 0.000625559 1 -594.8005829156 -0.000004910058 0.00058459 0.00000616 0.0003411 0.000564879 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -594.80059096 -0.0000080484 0.000274 0.000274 0.000939 0.000010 *** Restarting incremental Fock matrix formation *** 3 -594.80060022 -0.0000092529 0.000166 0.000379 0.001339 0.000014 4 -594.80060536 -0.0000051445 0.000040 0.000206 0.000099 0.000001 5 -594.80060529 0.0000000737 0.000086 0.000185 0.000048 0.000001 6 -594.80060542 -0.0000001358 0.000008 0.000028 0.000016 0.000000 7 -594.80060544 -0.0000000119 0.000006 0.000016 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120948 ( 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 ... 120948 Total number of batches ... 1905 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.40 (54.56%) Average number of basis functions per batch ... 301.49 (55.52%) Average number of large shells per batch ... 86.08 (72.70%) Average number of large basis fcns per batch ... 211.92 (70.29%) Maximum spatial batch extension ... 19.55, 16.35, 14.50 au Average spatial batch extension ... 0.27, 0.30, 0.30 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000422286 Integrated number of electrons ... 103.000047888 Previous integrated no of electrons ... 103.009876556 Old exchange energy = -9.716481651 Eh New exchange energy = -9.716454332 Eh Exchange energy change after final integration = 0.000027319 Eh Total energy after final integration = -594.800155835 Eh Final COS-X integration done in = 12.798 sec Total Energy : -594.80015583 Eh -16185.33509 eV Last Energy change ... -4.1085e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760762 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010762 Total SCF time: 0 days 0 hours 1 min 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800155834547 ------------------------- -------------------- ************************************************************ * 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 ... 28 Basis set dimensions ... 543 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000033069 0.000039079 0.000107162 2 C : -0.000041903 -0.000050195 -0.000251038 3 H : -0.000008857 0.000019364 0.000052540 4 C : 0.000115660 0.000166929 0.000090825 5 C : -0.000120652 0.000093313 0.000118163 6 C : -0.000083768 -0.000152460 -0.000039620 7 C : 0.000220024 -0.000005116 0.000073854 8 C : -0.000095615 -0.000096318 0.000015476 9 C : 0.000075624 0.000120668 0.000033678 10 C : -0.000157664 -0.000001810 0.000017574 11 C : -0.000049759 0.000001241 -0.000068659 12 C : 0.000102639 0.000101011 0.000118281 13 C : -0.000064755 -0.000134953 0.000007537 14 C : -0.000146533 0.000067096 -0.000017880 15 C : 0.000067764 -0.000087603 0.000030494 16 H : -0.000192574 -0.000085649 -0.000036032 17 H : -0.000020752 -0.000018839 0.000008570 18 H : -0.000052550 -0.000019431 0.000024833 19 H : -0.000013492 0.000017232 0.000036769 20 H : -0.000005169 0.000011269 0.000028554 21 H : 0.000129592 0.000005974 0.000009534 22 H : -0.000023183 0.000033757 0.000054515 23 H : 0.000004919 -0.000004689 -0.000003190 24 N : -0.000011969 0.000188266 0.000091197 25 C : -0.000015372 0.000071669 -0.000075026 26 H : -0.000030529 -0.000049098 0.000027383 27 H : -0.000001300 -0.000016427 0.000038742 28 H : -0.000045823 -0.000057193 0.000046339 Difference to translation invariance: : -0.0004990650 0.0001570889 0.0005405749 Norm of the cartesian gradient ... 0.0007544650 RMS gradient ... 0.0000823189 MAX gradient ... 0.0002510379 ------- TIMINGS ------- Total SCF gradient time ... 24.081 sec One electron gradient .... 0.273 sec ( 1.1%) Prescreening matrices .... 0.264 sec ( 1.1%) RI-J Coulomb gradient .... 2.258 sec ( 9.4%) COSX gradient .... 12.930 sec ( 53.7%) XC gradient .... 5.481 sec ( 22.8%) CPCM gradient .... 1.996 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.974 sec ( 8.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.800155835 Eh Current gradient norm .... 0.000754465 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 .... 0.999951497 Lowest eigenvalues of augmented Hessian: -0.000001571 0.002711872 0.009265124 0.017835123 0.020307423 Length of the computed step .... 0.009849519 The final length of the internal step .... 0.009849519 Converting the step to cartesian space: Initial RMS(Int)= 0.0007911324 Transforming coordinates: Iter 0: RMS(Cart)= 0.0016004070 RMS(Int)= 0.5046645925 Iter 1: RMS(Cart)= 0.0000021559 RMS(Int)= 0.0000015073 Iter 2: RMS(Cart)= 0.0000000070 RMS(Int)= 0.0000000038 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000114671 0.0000050000 NO RMS gradient 0.0000449556 0.0001000000 YES MAX gradient 0.0001956944 0.0003000000 YES RMS step 0.0007911324 0.0020000000 YES MAX step 0.0037679502 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.22 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0932 0.000023 -0.0001 1.0932 2. B(H 2,C 1) 1.1015 -0.000033 0.0001 1.1016 3. B(C 3,C 1) 1.4781 0.000023 -0.0001 1.4780 4. B(C 4,C 1) 1.4779 -0.000009 -0.0000 1.4779 5. B(C 5,C 3) 1.4084 -0.000162 0.0001 1.4086 6. B(C 6,C 5) 1.4046 -0.000039 0.0000 1.4046 7. B(C 7,C 6) 1.3718 -0.000038 -0.0000 1.3717 8. B(C 8,C 7) 1.3928 -0.000102 0.0001 1.3929 9. B(C 9,C 8) 1.3809 0.000035 -0.0000 1.3809 10. B(C 9,C 3) 1.3838 -0.000083 0.0001 1.3839 11. B(C 10,C 4) 1.3836 -0.000075 0.0000 1.3836 12. B(C 11,C 10) 1.3806 -0.000092 0.0001 1.3807 13. B(C 12,C 11) 1.3927 -0.000084 0.0000 1.3927 14. B(C 13,C 12) 1.3722 0.000034 -0.0000 1.3722 15. B(C 14,C 4) 1.4090 -0.000092 0.0001 1.4091 16. B(C 14,C 13) 1.4050 -0.000021 -0.0000 1.4050 17. B(H 15,C 6) 1.0798 -0.000102 0.0001 1.0799 18. B(H 16,C 7) 1.0828 -0.000011 0.0000 1.0828 19. B(H 17,C 8) 1.0829 -0.000016 0.0000 1.0830 20. B(H 18,C 9) 1.0841 -0.000017 0.0000 1.0841 21. B(H 19,C 12) 1.0827 -0.000009 0.0000 1.0827 22. B(H 20,C 13) 1.0797 0.000010 -0.0000 1.0797 23. B(H 21,C 10) 1.0841 -0.000021 0.0000 1.0841 24. B(H 22,C 11) 1.0831 -0.000017 0.0000 1.0831 25. B(N 23,C 14) 1.3794 -0.000047 -0.0000 1.3793 26. B(N 23,C 5) 1.3798 0.000033 -0.0001 1.3797 27. B(C 24,N 23) 1.4502 -0.000067 0.0001 1.4503 28. B(H 25,C 24) 1.0840 -0.000010 -0.0000 1.0840 29. B(H 26,C 24) 1.0840 -0.000007 0.0001 1.0841 30. B(H 27,C 24) 1.0917 -0.000006 -0.0000 1.0917 31. A(H 0,C 1,H 2) 104.43 0.000028 -0.01 104.41 32. A(H 0,C 1,C 3) 110.53 -0.000014 0.03 110.56 33. A(H 2,C 1,C 3) 108.38 0.000017 -0.03 108.35 34. A(H 0,C 1,C 4) 110.49 -0.000041 0.03 110.52 35. A(H 2,C 1,C 4) 108.23 0.000042 -0.04 108.19 36. A(C 3,C 1,C 4) 114.27 -0.000024 0.01 114.28 37. A(C 5,C 3,C 9) 118.92 0.000033 -0.00 118.92 38. A(C 1,C 3,C 9) 120.85 -0.000038 0.00 120.86 39. A(C 1,C 3,C 5) 120.19 0.000005 -0.00 120.18 40. A(C 1,C 4,C 14) 120.25 -0.000024 -0.00 120.25 41. A(C 1,C 4,C 10) 120.79 -0.000011 -0.00 120.79 42. A(C 10,C 4,C 14) 118.90 0.000035 0.00 118.90 43. A(C 6,C 5,N 23) 120.46 -0.000012 0.00 120.46 44. A(C 3,C 5,N 23) 119.82 0.000037 -0.00 119.82 45. A(C 3,C 5,C 6) 119.72 -0.000025 0.00 119.72 46. A(C 7,C 6,H 15) 119.16 0.000162 -0.02 119.14 47. A(C 5,C 6,H 15) 120.81 -0.000196 0.02 120.84 48. A(C 5,C 6,C 7) 120.00 0.000034 -0.00 120.00 49. A(C 8,C 7,H 16) 120.23 -0.000004 0.00 120.24 50. A(C 6,C 7,H 16) 119.35 0.000019 -0.00 119.35 51. A(C 6,C 7,C 8) 120.41 -0.000015 0.00 120.41 52. A(C 9,C 8,H 17) 120.02 -0.000016 0.00 120.02 53. A(C 7,C 8,H 17) 120.15 0.000045 -0.00 120.15 54. A(C 7,C 8,C 9) 119.82 -0.000029 0.00 119.83 55. A(C 8,C 9,H 18) 120.13 -0.000012 0.00 120.14 56. A(C 3,C 9,H 18) 118.75 0.000010 -0.00 118.75 57. A(C 3,C 9,C 8) 121.12 0.000002 -0.00 121.12 58. A(C 11,C 10,H 21) 120.13 0.000006 -0.00 120.13 59. A(C 4,C 10,H 21) 118.75 0.000019 -0.00 118.75 60. A(C 4,C 10,C 11) 121.12 -0.000025 0.00 121.12 61. A(C 12,C 11,H 22) 120.14 0.000010 0.01 120.15 62. A(C 10,C 11,H 22) 119.96 -0.000053 0.00 119.96 63. A(C 10,C 11,C 12) 119.90 0.000043 -0.01 119.89 64. A(C 11,C 12,H 19) 120.20 0.000010 0.00 120.20 65. A(C 11,C 12,C 13) 120.36 -0.000019 0.00 120.36 66. A(C 13,C 12,H 19) 119.44 0.000008 -0.00 119.43 67. A(C 12,C 13,C 14) 119.99 -0.000036 0.01 120.00 68. A(C 14,C 13,H 20) 120.86 -0.000126 0.02 120.88 69. A(C 12,C 13,H 20) 119.12 0.000161 -0.03 119.09 70. A(C 4,C 14,C 13) 119.73 0.000001 -0.01 119.72 71. A(C 13,C 14,N 23) 120.56 -0.000061 0.02 120.58 72. A(C 4,C 14,N 23) 119.71 0.000060 -0.01 119.70 73. A(C 14,N 23,C 24) 119.04 -0.000060 0.02 119.06 74. A(C 5,N 23,C 24) 118.94 0.000127 -0.03 118.91 75. A(C 5,N 23,C 14) 121.96 -0.000067 0.01 121.97 76. A(H 26,C 24,H 27) 109.56 0.000050 -0.01 109.56 77. A(H 25,C 24,H 27) 109.58 0.000053 0.00 109.58 78. A(N 23,C 24,H 27) 110.69 -0.000100 0.01 110.70 79. A(H 25,C 24,H 26) 108.17 0.000052 -0.02 108.15 80. A(N 23,C 24,H 26) 109.40 0.000012 -0.01 109.39 81. A(N 23,C 24,H 25) 109.40 -0.000064 0.02 109.42 82. D(C 5,C 3,C 1,H 2) 103.89 0.000001 -0.04 103.85 83. D(C 9,C 3,C 1,H 2) -73.79 -0.000003 -0.01 -73.80 84. D(C 9,C 3,C 1,H 0) 40.09 0.000032 -0.03 40.06 85. D(C 5,C 3,C 1,C 4) -16.87 -0.000049 0.02 -16.85 86. D(C 5,C 3,C 1,H 0) -142.24 0.000036 -0.05 -142.29 87. D(C 9,C 3,C 1,C 4) 165.46 -0.000054 0.05 165.50 88. D(C 10,C 4,C 1,H 0) -39.58 -0.000027 0.06 -39.52 89. D(C 14,C 4,C 1,C 3) 17.75 0.000037 0.01 17.76 90. D(C 14,C 4,C 1,H 2) -103.09 0.000002 0.07 -103.02 91. D(C 10,C 4,C 1,H 2) 74.19 0.000008 0.04 74.24 92. D(C 10,C 4,C 1,C 3) -164.97 0.000044 -0.02 -164.98 93. D(C 14,C 4,C 1,H 0) 143.14 -0.000034 0.09 143.22 94. D(C 6,C 5,C 3,C 9) -1.05 0.000014 -0.02 -1.06 95. D(C 6,C 5,C 3,C 1) -178.76 0.000012 0.01 -178.76 96. D(N 23,C 5,C 3,C 1) 1.85 0.000028 -0.04 1.81 97. D(N 23,C 5,C 3,C 9) 179.57 0.000031 -0.06 179.51 98. D(H 15,C 6,C 5,N 23) 2.00 -0.000033 0.06 2.07 99. D(H 15,C 6,C 5,C 3) -177.38 -0.000016 0.02 -177.36 100. D(C 7,C 6,C 5,N 23) -179.84 -0.000026 0.05 -179.79 101. D(C 7,C 6,C 5,C 3) 0.77 -0.000010 0.01 0.78 102. D(H 16,C 7,C 6,H 15) -1.16 0.000000 -0.00 -1.16 103. D(H 16,C 7,C 6,C 5) -179.34 0.000000 0.01 -179.33 104. D(C 8,C 7,C 6,H 15) 178.32 -0.000002 -0.00 178.32 105. D(C 8,C 7,C 6,C 5) 0.14 -0.000002 0.01 0.14 106. D(H 17,C 8,C 7,H 16) -0.67 0.000005 -0.01 -0.68 107. D(H 17,C 8,C 7,C 6) 179.86 0.000008 -0.01 179.85 108. D(C 9,C 8,C 7,H 16) 178.70 0.000007 -0.01 178.69 109. D(C 9,C 8,C 7,C 6) -0.77 0.000009 -0.01 -0.78 110. D(H 18,C 9,C 3,C 1) -1.89 -0.000008 -0.00 -1.90 111. D(C 8,C 9,C 3,C 5) 0.42 -0.000007 0.01 0.43 112. D(C 8,C 9,C 3,C 1) 178.12 -0.000004 -0.01 178.11 113. D(H 18,C 9,C 8,H 17) -0.12 0.000002 -0.01 -0.13 114. D(H 18,C 9,C 8,C 7) -179.50 -0.000000 -0.01 -179.51 115. D(C 3,C 9,C 8,H 17) 179.86 -0.000002 0.00 179.86 116. D(C 3,C 9,C 8,C 7) 0.48 -0.000004 0.00 0.49 117. D(H 18,C 9,C 3,C 5) -179.59 -0.000011 0.02 -179.57 118. D(H 21,C 10,C 4,C 14) -179.86 0.000014 -0.01 -179.87 119. D(H 21,C 10,C 4,C 1) 2.82 0.000010 0.01 2.83 120. D(C 11,C 10,C 4,C 14) 0.31 -0.000019 0.05 0.35 121. D(C 11,C 10,C 4,C 1) -177.01 -0.000024 0.07 -176.94 122. D(H 22,C 11,C 10,H 21) 0.18 -0.000026 0.05 0.23 123. D(H 22,C 11,C 10,C 4) -179.99 0.000008 -0.01 -180.00 124. D(C 12,C 11,C 10,H 21) 179.84 -0.000002 -0.00 179.84 125. D(C 12,C 11,C 10,C 4) -0.33 0.000032 -0.06 -0.39 126. D(H 19,C 12,C 11,H 22) 0.49 0.000017 -0.04 0.45 127. D(H 19,C 12,C 11,C 10) -179.18 -0.000007 0.01 -179.16 128. D(C 13,C 12,C 11,H 22) 179.82 0.000007 -0.03 179.79 129. D(C 13,C 12,C 11,C 10) 0.16 -0.000017 0.02 0.18 130. D(H 20,C 13,C 12,H 19) 1.30 0.000008 0.01 1.31 131. D(H 20,C 13,C 12,C 11) -178.04 0.000018 0.00 -178.04 132. D(C 14,C 13,C 12,H 19) 179.37 -0.000019 0.03 179.40 133. D(C 14,C 13,C 12,C 11) 0.03 -0.000009 0.03 0.05 134. D(N 23,C 14,C 13,H 20) -1.19 0.000006 -0.01 -1.20 135. D(C 4,C 14,C 13,H 20) 177.99 -0.000001 -0.01 177.98 136. D(C 4,C 14,C 13,C 12) -0.05 0.000022 -0.04 -0.09 137. D(N 23,C 14,C 4,C 10) 179.07 -0.000015 -0.00 179.06 138. D(N 23,C 14,C 4,C 1) -3.60 -0.000010 -0.03 -3.62 139. D(N 23,C 14,C 13,C 12) -179.22 0.000028 -0.03 -179.26 140. D(C 13,C 14,C 4,C 10) -0.12 -0.000008 0.00 -0.11 141. D(C 13,C 14,C 4,C 1) 177.22 -0.000003 -0.02 177.20 142. D(C 24,N 23,C 5,C 3) -168.75 -0.000013 0.01 -168.74 143. D(C 14,N 23,C 5,C 6) -165.29 0.000011 -0.02 -165.32 144. D(C 14,N 23,C 5,C 3) 14.09 -0.000005 0.02 14.11 145. D(C 24,N 23,C 14,C 13) -11.18 -0.000008 0.02 -11.15 146. D(C 24,N 23,C 14,C 4) 169.65 -0.000001 0.03 169.68 147. D(C 5,N 23,C 14,C 13) 165.99 -0.000011 0.01 165.99 148. D(C 5,N 23,C 14,C 4) -13.19 -0.000003 0.01 -13.18 149. D(C 24,N 23,C 5,C 6) 11.87 0.000004 -0.04 11.83 150. D(H 27,C 24,N 23,C 14) 88.51 -0.000033 0.20 88.71 151. D(H 27,C 24,N 23,C 5) -88.74 -0.000025 0.22 -88.53 152. D(H 26,C 24,N 23,C 14) -150.67 -0.000027 0.20 -150.47 153. D(H 26,C 24,N 23,C 5) 32.08 -0.000019 0.21 32.29 154. D(H 25,C 24,N 23,C 14) -32.35 0.000005 0.18 -32.16 155. D(H 25,C 24,N 23,C 5) 150.41 0.000013 0.19 150.60 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 14 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.070571 -0.767161 0.367646 C 0.010908 0.113407 -0.275016 H -0.038206 -0.289133 -1.299278 C 1.323782 0.767907 -0.094814 C -1.147271 1.009492 -0.075326 C 1.423344 2.172804 -0.114483 C 2.679525 2.783912 0.031558 C 3.804706 2.012759 0.176385 C 3.711728 0.622994 0.176867 C 2.477672 0.017147 0.046888 C -2.419980 0.494531 0.096070 C -3.515371 1.325748 0.220680 C -3.345842 2.707594 0.182520 C -2.095657 3.248764 0.017923 C -0.977946 2.407844 -0.114354 H 2.771750 3.859402 0.061615 H 4.766405 2.494920 0.299081 H 4.603116 0.018302 0.289004 H 2.398621 -1.064013 0.054640 H -4.199485 3.364309 0.293291 H -1.983680 4.322604 0.023266 H -2.547155 -0.581639 0.127848 H -4.503309 0.902381 0.354097 N 0.286004 2.939146 -0.265058 C 0.426598 4.358144 -0.529820 H -0.421802 4.702279 -1.110127 H 1.325189 4.528331 -1.111880 H 0.483866 4.921105 0.403737 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.133359 -1.449725 0.694751 1 C 6.0000 0 12.011 0.020614 0.214309 -0.519705 2 H 1.0000 0 1.008 -0.072199 -0.546382 -2.455280 3 C 6.0000 0 12.011 2.501585 1.451133 -0.179173 4 C 6.0000 0 12.011 -2.168028 1.907663 -0.142346 5 C 6.0000 0 12.011 2.689731 4.106004 -0.216341 6 C 6.0000 0 12.011 5.063568 5.260830 0.059636 7 C 6.0000 0 12.011 7.189853 3.803563 0.333320 8 C 6.0000 0 12.011 7.014149 1.177287 0.334230 9 C 6.0000 0 12.011 4.682122 0.032403 0.088605 10 C 6.0000 0 12.011 -4.573099 0.934528 0.181547 11 C 6.0000 0 12.011 -6.643088 2.505301 0.417025 12 C 6.0000 0 12.011 -6.322725 5.116612 0.344912 13 C 6.0000 0 12.011 -3.960217 6.139274 0.033870 14 C 6.0000 0 12.011 -1.848050 4.550167 -0.216099 15 H 1.0000 0 1.008 5.237849 7.293212 0.116436 16 H 1.0000 0 1.008 9.007201 4.714715 0.565182 17 H 1.0000 0 1.008 8.698628 0.034586 0.546138 18 H 1.0000 0 1.008 4.532737 -2.010693 0.103255 19 H 1.0000 0 1.008 -7.935877 6.357622 0.554240 20 H 1.0000 0 1.008 -3.748612 8.168538 0.043967 21 H 1.0000 0 1.008 -4.813426 -1.099138 0.241598 22 H 1.0000 0 1.008 -8.510021 1.705253 0.669147 23 N 7.0000 0 14.007 0.540470 5.554181 -0.500888 24 C 6.0000 0 12.011 0.806152 8.235698 -1.001215 25 H 1.0000 0 1.008 -0.797090 8.886020 -2.097836 26 H 1.0000 0 1.008 2.504245 8.557306 -2.101148 27 H 1.0000 0 1.008 0.914374 9.299540 0.762952 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.093185829740 0.00000000 0.00000000 H 2 1 0 1.101618996425 104.41460732 0.00000000 C 2 1 3 1.477998160193 110.56267312 243.66980510 C 2 1 3 1.477911573488 110.52111652 116.13216205 C 4 2 1 1.408558014965 120.18289310 217.70843791 C 6 4 2 1.404553314228 119.71756131 181.24245998 C 7 6 4 1.371745067009 119.99930818 0.78217690 C 8 7 6 1.392872051921 120.41084705 0.14214427 C 9 8 7 1.380883095941 119.82700009 359.22010681 C 5 2 1 1.383599977276 120.79210675 320.48383913 C 11 5 2 1.380699153986 121.12364955 183.05623373 C 12 11 5 1.392729484640 119.88612843 359.61055985 C 13 12 11 1.372194945996 120.36376779 0.18057200 C 14 13 12 1.404962991393 120.00330500 0.05422775 H 7 6 4 1.079855520108 120.83778741 182.64064583 H 8 7 6 1.082773568368 119.35138669 180.66551451 H 9 8 7 1.082958683686 120.14669876 179.84546685 H 10 9 8 1.084073646391 120.13590584 180.49273005 H 13 12 11 1.082705607948 120.20097623 180.83701288 H 14 13 12 1.079675750174 119.08775489 181.95820740 H 11 5 2 1.084123990615 118.75038940 2.83095439 H 12 11 5 1.083079910189 119.96417682 179.99671514 N 15 14 13 1.379333982065 120.57958925 180.74318401 C 24 15 14 1.450317482613 119.05473289 348.84639702 H 25 24 15 1.083958815147 109.41955450 327.83615156 H 25 24 15 1.084077694603 109.38824878 209.52908347 H 25 24 15 1.091665265432 110.70303619 88.70968111 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065821831692 0.00000000 0.00000000 H 2 1 0 2.081758207169 104.41460732 0.00000000 C 2 1 3 2.793011749205 110.56267312 243.66980510 C 2 1 3 2.792848124045 110.52111652 116.13216205 C 4 2 1 2.661788892024 120.18289310 217.70843791 C 6 4 2 2.654221104382 119.71756131 181.24245998 C 7 6 4 2.592222502204 119.99930818 0.78217690 C 8 7 6 2.632146717724 120.41084705 0.14214427 C 9 8 7 2.609490874290 119.82700009 359.22010681 C 5 2 1 2.614625035952 120.79210675 320.48383913 C 11 5 2 2.609143274370 121.12364955 183.05623373 C 12 11 5 2.631877304608 119.88612843 359.61055985 C 13 12 11 2.593072650283 120.36376779 0.18057200 C 14 13 12 2.654995282027 120.00330500 0.05422775 H 7 6 4 2.040631197207 120.83778741 182.64064583 H 8 7 6 2.046145509265 119.35138669 180.66551451 H 9 8 7 2.046495326518 120.14669876 179.84546685 H 10 9 8 2.048602300681 120.13590584 180.49273005 H 13 12 11 2.046017082683 120.20097623 180.83701288 H 14 13 12 2.040291481266 119.08775489 181.95820740 H 11 5 2 2.048697437476 118.75038940 2.83095439 H 12 11 5 2.046724411410 119.96417682 179.99671514 N 15 14 13 2.606563473315 120.57958925 180.74318401 C 24 15 14 2.740702849377 119.05473289 348.84639702 H 25 24 15 2.048385301078 109.41955450 327.83615156 H 25 24 15 2.048609950692 109.38824878 209.52908347 H 25 24 15 2.062948381581 110.70303619 88.70968111 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 Atom 23N basis set group => 3 Atom 24C basis set group => 2 Atom 25H basis set group => 1 Atom 26H basis set group => 1 Atom 27H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22H basis set group => 1 Atom 23N basis set group => 3 Atom 24C basis set group => 2 Atom 25H basis set group => 1 Atom 26H basis set group => 1 Atom 27H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 378 # of primitive gaussian functions ... 794 # of contracted shells ... 217 # of contracted basis functions ... 543 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 464 # of primitive gaussian functions ... 1258 # of contracted shells ... 290 # of contracted aux-basis functions ... 878 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.62 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) 19769 of 23653 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.040 sec) Shell pair data done in ( 0.046 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.610 sec ( 0.010 min) One electron matrix time ... 0.175 sec ( 0.003 min) = 28.6% Schwartz matrix evaluation time ... 0.330 sec ( 0.005 min) = 54.0% Two index repulsion integral time ... 0.022 sec ( 0.000 min) = 3.5% 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 .... 878 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... AcrH2ylium Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 103 Basis Dimension Dim .... 543 Nuclear Repulsion ENuc .... 930.4022914917 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 ... 5.684e-06 Time for diagonalization ... 0.047 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 ... 0.087 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: AcrH2ylium.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) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31643 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31643 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 129.37 (59.62%) Average number of basis functions per batch ... 332.78 (61.29%) Average number of large shells per batch ... 96.08 (74.27%) Average number of large basis fcns per batch ... 240.54 (72.28%) Maximum spatial batch extension ... 17.91, 16.66, 16.68 au Average spatial batch extension ... 0.41, 0.43, 0.46 au Time for grid setup = 0.162 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) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11690 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11690 Total number of batches ... 199 Average number of points per batch ... 58 Average number of grid points per atom ... 418 Average number of shells per batch ... 138.27 (63.72%) Average number of basis functions per batch ... 360.27 (66.35%) Average number of large shells per batch ... 103.19 (74.63%) Average number of large basis fcns per batch ... 260.12 (72.20%) Maximum spatial batch extension ... 13.66, 14.47, 14.38 au Average spatial batch extension ... 0.45, 0.58, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14746 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14746 Total number of batches ... 244 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 135.56 (62.47%) Average number of basis functions per batch ... 350.75 (64.59%) Average number of large shells per batch ... 101.06 (74.55%) Average number of large basis fcns per batch ... 253.69 (72.33%) Maximum spatial batch extension ... 13.66, 15.55, 15.29 au Average spatial batch extension ... 0.48, 0.51, 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) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27694 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27694 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 130.74 (60.25%) Average number of basis functions per batch ... 336.74 (62.01%) Average number of large shells per batch ... 97.70 (74.73%) Average number of large basis fcns per batch ... 246.12 (73.09%) Maximum spatial batch extension ... 19.73, 15.27, 17.67 au Average spatial batch extension ... 0.47, 0.44, 0.52 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 = 0.530 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 803 GEPOL Volume ... 1613.3130 GEPOL Surface-area ... 822.0280 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 -594.80060069 -594.8006006925 0.000181 0.000181 0.000133 0.000002 *** Restarting incremental Fock matrix formation *** 1 -594.80060147 -0.0000007796 0.000164 0.000243 0.001197 0.000015 2 -594.80060501 -0.0000035403 0.000016 0.000086 0.000051 0.000001 3 -594.80060502 -0.0000000082 0.000032 0.000090 0.000026 0.000000 4 -594.80060503 -0.0000000138 0.000008 0.000024 0.000016 0.000000 5 -594.80060506 -0.0000000294 0.000004 0.000010 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 137302 ( 0.0 sec) # of grid points (after weights+screening) ... 120949 ( 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 ... 120949 Total number of batches ... 1905 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 118.32 (54.53%) Average number of basis functions per batch ... 300.91 (55.42%) Average number of large shells per batch ... 86.12 (72.78%) Average number of large basis fcns per batch ... 212.07 (70.47%) Maximum spatial batch extension ... 19.55, 16.35, 14.50 au Average spatial batch extension ... 0.28, 0.30, 0.30 au Final grid set up in 0.9 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000424015 Integrated number of electrons ... 103.000049171 Previous integrated no of electrons ... 103.009880119 Old exchange energy = -9.716446389 Eh New exchange energy = -9.716419227 Eh Exchange energy change after final integration = 0.000027162 Eh Total energy after final integration = -594.800153875 Eh Final COS-X integration done in = 12.816 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -594.80015387 Eh -16185.33503 eV Components: Nuclear Repulsion : 930.40229149 Eh 25317.53347 eV Electronic Energy : -1525.20244537 Eh -41502.86850 eV One Electron Energy: -2634.07341313 Eh -71676.78155 eV Two Electron Energy: 1108.87096776 Eh 30173.91304 eV CPCM Dielectric : -0.07459010 Eh -2.02970 eV Virial components: Potential Energy : -1186.90564173 Eh -32297.34448 eV Kinetic Energy : 592.10548786 Eh 16112.00944 eV Virial Ratio : 2.00455099 DFT components: N(Alpha) : 52.000022495000 electrons N(Beta) : 51.000026676240 electrons N(Total) : 103.000049171240 electrons E(X) : -72.551202333349 Eh E(C) : -4.089538874488 Eh E(XC) : -76.640741207837 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03086096 Charge-correction : 0.00380392 Eh 0.10351 eV Free-energy (cav+disp) : 0.00458638 Eh 0.12480 eV Corrected G(solv) : -594.79176358 Eh -16185.10672 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2613e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4636e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9704e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1910e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (AcrH2ylium.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2ylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2ylium.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 : 0.760762 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010762 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.283671 -388.6784 1 1.0000 -10.120814 -275.4013 2 1.0000 -10.120424 -275.3907 3 1.0000 -10.087110 -274.4842 4 1.0000 -10.087011 -274.4815 5 1.0000 -10.084194 -274.4049 6 1.0000 -10.067769 -273.9579 7 1.0000 -10.067501 -273.9506 8 1.0000 -10.066101 -273.9125 9 1.0000 -10.065135 -273.8862 10 1.0000 -10.065041 -273.8837 11 1.0000 -10.060417 -273.7579 12 1.0000 -10.060310 -273.7549 13 1.0000 -10.058941 -273.7177 14 1.0000 -10.058911 -273.7169 15 1.0000 -1.012187 -27.5430 16 1.0000 -0.869323 -23.6555 17 1.0000 -0.865492 -23.5512 18 1.0000 -0.807080 -21.9618 19 1.0000 -0.772763 -21.0279 20 1.0000 -0.753402 -20.5011 21 1.0000 -0.746579 -20.3154 22 1.0000 -0.717747 -19.5309 23 1.0000 -0.674555 -18.3556 24 1.0000 -0.648588 -17.6490 25 1.0000 -0.609625 -16.5887 26 1.0000 -0.603363 -16.4183 27 1.0000 -0.562347 -15.3023 28 1.0000 -0.559578 -15.2269 29 1.0000 -0.528899 -14.3921 30 1.0000 -0.499751 -13.5989 31 1.0000 -0.485102 -13.2003 32 1.0000 -0.477192 -12.9851 33 1.0000 -0.468061 -12.7366 34 1.0000 -0.467001 -12.7077 35 1.0000 -0.447582 -12.1793 36 1.0000 -0.447321 -12.1722 37 1.0000 -0.435495 -11.8504 38 1.0000 -0.423277 -11.5179 39 1.0000 -0.404823 -11.0158 40 1.0000 -0.397692 -10.8218 41 1.0000 -0.387638 -10.5482 42 1.0000 -0.387277 -10.5383 43 1.0000 -0.379574 -10.3287 44 1.0000 -0.360386 -9.8066 45 1.0000 -0.349165 -9.5013 46 1.0000 -0.346537 -9.4297 47 1.0000 -0.341268 -9.2864 48 1.0000 -0.282848 -7.6967 49 1.0000 -0.279205 -7.5976 50 1.0000 -0.265717 -7.2305 51 1.0000 -0.227482 -6.1901 52 0.0000 -0.063186 -1.7194 53 0.0000 -0.058462 -1.5908 54 0.0000 -0.045425 -1.2361 55 0.0000 -0.024626 -0.6701 56 0.0000 0.026564 0.7228 57 0.0000 0.034666 0.9433 58 0.0000 0.043106 1.1730 59 0.0000 0.043543 1.1849 60 0.0000 0.066881 1.8199 61 0.0000 0.072026 1.9599 62 0.0000 0.074312 2.0221 63 0.0000 0.084925 2.3109 64 0.0000 0.087434 2.3792 65 0.0000 0.091206 2.4818 66 0.0000 0.104195 2.8353 67 0.0000 0.104825 2.8524 68 0.0000 0.110394 3.0040 69 0.0000 0.112447 3.0598 70 0.0000 0.125241 3.4080 71 0.0000 0.128062 3.4847 72 0.0000 0.131179 3.5696 73 0.0000 0.140129 3.8131 74 0.0000 0.148860 4.0507 75 0.0000 0.159591 4.3427 76 0.0000 0.163395 4.4462 77 0.0000 0.178698 4.8626 78 0.0000 0.185955 5.0601 79 0.0000 0.187935 5.1140 80 0.0000 0.194120 5.2823 81 0.0000 0.200837 5.4651 82 0.0000 0.205320 5.5870 83 0.0000 0.207125 5.6362 84 0.0000 0.207956 5.6588 85 0.0000 0.217397 5.9157 86 0.0000 0.224640 6.1128 87 0.0000 0.228405 6.2152 88 0.0000 0.236576 6.4376 89 0.0000 0.238494 6.4898 90 0.0000 0.239298 6.5116 91 0.0000 0.244488 6.6529 92 0.0000 0.258741 7.0407 93 0.0000 0.259138 7.0515 94 0.0000 0.269801 7.3417 95 0.0000 0.279241 7.5985 96 0.0000 0.292733 7.9657 97 0.0000 0.298928 8.1342 98 0.0000 0.300382 8.1738 99 0.0000 0.314175 8.5491 100 0.0000 0.314631 8.5615 101 0.0000 0.322936 8.7875 102 0.0000 0.323540 8.8040 103 0.0000 0.337974 9.1967 104 0.0000 0.344037 9.3617 105 0.0000 0.346374 9.4253 106 0.0000 0.348181 9.4745 107 0.0000 0.354557 9.6480 108 0.0000 0.356576 9.7029 109 0.0000 0.367821 10.0089 110 0.0000 0.372186 10.1277 111 0.0000 0.375125 10.2077 112 0.0000 0.375981 10.2310 113 0.0000 0.387199 10.5362 114 0.0000 0.390875 10.6363 115 0.0000 0.402206 10.9446 116 0.0000 0.404771 11.0144 117 0.0000 0.409508 11.1433 118 0.0000 0.414414 11.2768 119 0.0000 0.416778 11.3411 120 0.0000 0.426221 11.5981 121 0.0000 0.438805 11.9405 122 0.0000 0.439818 11.9680 123 0.0000 0.445954 12.1350 124 0.0000 0.447125 12.1669 125 0.0000 0.454357 12.3637 126 0.0000 0.459004 12.4901 127 0.0000 0.467667 12.7259 128 0.0000 0.467931 12.7330 129 0.0000 0.477457 12.9923 130 0.0000 0.477775 13.0009 131 0.0000 0.491179 13.3657 132 0.0000 0.500097 13.6083 133 0.0000 0.501109 13.6359 134 0.0000 0.515623 14.0308 135 0.0000 0.524021 14.2593 136 0.0000 0.554402 15.0860 137 0.0000 0.558779 15.2052 138 0.0000 0.564920 15.3722 139 0.0000 0.565801 15.3962 140 0.0000 0.589287 16.0353 141 0.0000 0.590891 16.0790 142 0.0000 0.605723 16.4826 143 0.0000 0.611000 16.6262 144 0.0000 0.615434 16.7468 145 0.0000 0.627756 17.0821 146 0.0000 0.630917 17.1681 147 0.0000 0.637284 17.3414 148 0.0000 0.638451 17.3731 149 0.0000 0.644518 17.5382 150 0.0000 0.645524 17.5656 151 0.0000 0.656366 17.8606 152 0.0000 0.663126 18.0446 153 0.0000 0.677593 18.4382 154 0.0000 0.683658 18.6033 155 0.0000 0.690345 18.7852 156 0.0000 0.694396 18.8955 157 0.0000 0.710088 19.3225 158 0.0000 0.722198 19.6520 159 0.0000 0.733564 19.9613 160 0.0000 0.734140 19.9770 161 0.0000 0.737495 20.0683 162 0.0000 0.745615 20.2892 163 0.0000 0.767310 20.8796 164 0.0000 0.771611 20.9966 165 0.0000 0.776710 21.1353 166 0.0000 0.783768 21.3274 167 0.0000 0.793207 21.5843 168 0.0000 0.800697 21.7881 169 0.0000 0.802207 21.8292 170 0.0000 0.819493 22.2995 171 0.0000 0.838245 22.8098 172 0.0000 0.848893 23.0995 173 0.0000 0.857792 23.3417 174 0.0000 0.860593 23.4179 175 0.0000 0.874846 23.8058 176 0.0000 0.875182 23.8149 177 0.0000 0.890905 24.2428 178 0.0000 0.900517 24.5043 179 0.0000 0.910120 24.7656 180 0.0000 0.921365 25.0716 181 0.0000 0.932886 25.3851 182 0.0000 0.940612 25.5954 183 0.0000 0.952518 25.9193 184 0.0000 0.960645 26.1405 185 0.0000 0.992750 27.0141 186 0.0000 0.995660 27.0933 187 0.0000 1.008660 27.4470 188 0.0000 1.033921 28.1344 189 0.0000 1.047999 28.5175 190 0.0000 1.057635 28.7797 191 0.0000 1.059789 28.8383 192 0.0000 1.064368 28.9629 193 0.0000 1.076530 29.2939 194 0.0000 1.091586 29.7036 195 0.0000 1.103199 30.0196 196 0.0000 1.113616 30.3030 197 0.0000 1.118489 30.4356 198 0.0000 1.137889 30.9635 199 0.0000 1.156955 31.4823 200 0.0000 1.159355 31.5476 201 0.0000 1.166115 31.7316 202 0.0000 1.173222 31.9250 203 0.0000 1.186172 32.2774 204 0.0000 1.199860 32.6499 205 0.0000 1.207798 32.8659 206 0.0000 1.219391 33.1813 207 0.0000 1.223387 33.2901 208 0.0000 1.230465 33.4827 209 0.0000 1.237507 33.6743 210 0.0000 1.248675 33.9782 211 0.0000 1.252413 34.0799 212 0.0000 1.263371 34.3781 213 0.0000 1.285805 34.9885 214 0.0000 1.302503 35.4429 215 0.0000 1.316676 35.8286 216 0.0000 1.329777 36.1851 217 0.0000 1.344535 36.5867 218 0.0000 1.346926 36.6517 219 0.0000 1.362173 37.0666 220 0.0000 1.368351 37.2347 221 0.0000 1.378764 37.5181 222 0.0000 1.396633 38.0043 223 0.0000 1.401422 38.1346 224 0.0000 1.414188 38.4820 225 0.0000 1.415971 38.5305 226 0.0000 1.441073 39.2136 227 0.0000 1.445876 39.3443 228 0.0000 1.461501 39.7695 229 0.0000 1.462463 39.7957 230 0.0000 1.474504 40.1233 231 0.0000 1.481914 40.3249 232 0.0000 1.483625 40.3715 233 0.0000 1.509029 41.0628 234 0.0000 1.511398 41.1272 235 0.0000 1.532352 41.6974 236 0.0000 1.541399 41.9436 237 0.0000 1.554409 42.2976 238 0.0000 1.556875 42.3647 239 0.0000 1.558877 42.4192 240 0.0000 1.564901 42.5831 241 0.0000 1.576382 42.8955 242 0.0000 1.578505 42.9533 243 0.0000 1.582044 43.0496 244 0.0000 1.586729 43.1771 245 0.0000 1.587656 43.2023 246 0.0000 1.618162 44.0324 247 0.0000 1.624025 44.1920 248 0.0000 1.627813 44.2950 249 0.0000 1.633809 44.4582 250 0.0000 1.659386 45.1542 251 0.0000 1.666441 45.3462 252 0.0000 1.669896 45.4402 253 0.0000 1.684446 45.8361 254 0.0000 1.693469 46.0816 255 0.0000 1.694453 46.1084 256 0.0000 1.705402 46.4064 257 0.0000 1.716647 46.7123 258 0.0000 1.731537 47.1175 259 0.0000 1.746686 47.5297 260 0.0000 1.755764 47.7768 261 0.0000 1.783833 48.5406 262 0.0000 1.791386 48.7461 263 0.0000 1.813567 49.3497 264 0.0000 1.824255 49.6405 265 0.0000 1.841049 50.0975 266 0.0000 1.871455 50.9249 267 0.0000 1.885992 51.3205 268 0.0000 1.900974 51.7281 269 0.0000 1.913018 52.0559 270 0.0000 1.926136 52.4128 271 0.0000 1.927916 52.4613 272 0.0000 1.934926 52.6520 273 0.0000 1.968548 53.5669 274 0.0000 1.971513 53.6476 275 0.0000 1.977975 53.8234 276 0.0000 2.010412 54.7061 277 0.0000 2.023832 55.0713 278 0.0000 2.039406 55.4951 279 0.0000 2.040629 55.5283 280 0.0000 2.053644 55.8825 281 0.0000 2.074398 56.4472 282 0.0000 2.080370 56.6098 283 0.0000 2.094936 57.0061 284 0.0000 2.101293 57.1791 285 0.0000 2.115253 57.5590 286 0.0000 2.119816 57.6831 287 0.0000 2.139852 58.2283 288 0.0000 2.147550 58.4378 289 0.0000 2.160570 58.7921 290 0.0000 2.161475 58.8167 291 0.0000 2.184806 59.4516 292 0.0000 2.193884 59.6986 293 0.0000 2.200164 59.8695 294 0.0000 2.215935 60.2987 295 0.0000 2.223263 60.4981 296 0.0000 2.228732 60.6469 297 0.0000 2.263349 61.5889 298 0.0000 2.265618 61.6506 299 0.0000 2.297796 62.5262 300 0.0000 2.307029 62.7774 301 0.0000 2.324348 63.2487 302 0.0000 2.330553 63.4176 303 0.0000 2.360693 64.2377 304 0.0000 2.381092 64.7928 305 0.0000 2.395280 65.1789 306 0.0000 2.416627 65.7598 307 0.0000 2.420037 65.8526 308 0.0000 2.435433 66.2715 309 0.0000 2.438222 66.3474 310 0.0000 2.460472 66.9528 311 0.0000 2.474861 67.3444 312 0.0000 2.486067 67.6493 313 0.0000 2.490970 67.7827 314 0.0000 2.510046 68.3018 315 0.0000 2.519532 68.5600 316 0.0000 2.522042 68.6283 317 0.0000 2.539874 69.1135 318 0.0000 2.542117 69.1745 319 0.0000 2.549469 69.3746 320 0.0000 2.557273 69.5869 321 0.0000 2.579833 70.2008 322 0.0000 2.585902 70.3660 323 0.0000 2.587807 70.4178 324 0.0000 2.594823 70.6087 325 0.0000 2.599338 70.7316 326 0.0000 2.612914 71.1010 327 0.0000 2.616192 71.1902 328 0.0000 2.637912 71.7812 329 0.0000 2.641526 71.8796 330 0.0000 2.643451 71.9320 331 0.0000 2.648183 72.0607 332 0.0000 2.656500 72.2871 333 0.0000 2.672265 72.7160 334 0.0000 2.691106 73.2287 335 0.0000 2.698509 73.4302 336 0.0000 2.705036 73.6078 337 0.0000 2.715544 73.8937 338 0.0000 2.719484 74.0009 339 0.0000 2.726209 74.1839 340 0.0000 2.734037 74.3969 341 0.0000 2.756035 74.9955 342 0.0000 2.757911 75.0466 343 0.0000 2.774225 75.4905 344 0.0000 2.782573 75.7177 345 0.0000 2.787207 75.8438 346 0.0000 2.791544 75.9618 347 0.0000 2.794571 76.0441 348 0.0000 2.807018 76.3828 349 0.0000 2.818746 76.7020 350 0.0000 2.828036 76.9548 351 0.0000 2.845095 77.4190 352 0.0000 2.850434 77.5643 353 0.0000 2.860004 77.8247 354 0.0000 2.880493 78.3822 355 0.0000 2.895337 78.7861 356 0.0000 2.898543 78.8734 357 0.0000 2.903589 79.0107 358 0.0000 2.914501 79.3076 359 0.0000 2.930068 79.7312 360 0.0000 2.937433 79.9316 361 0.0000 2.944026 80.1110 362 0.0000 2.958491 80.5046 363 0.0000 2.966826 80.7314 364 0.0000 2.975948 80.9797 365 0.0000 2.979279 81.0703 366 0.0000 2.992149 81.4205 367 0.0000 3.004851 81.7662 368 0.0000 3.007851 81.8478 369 0.0000 3.036697 82.6327 370 0.0000 3.046437 82.8978 371 0.0000 3.047161 82.9175 372 0.0000 3.057808 83.2072 373 0.0000 3.067610 83.4739 374 0.0000 3.074931 83.6731 375 0.0000 3.075021 83.6756 376 0.0000 3.086797 83.9960 377 0.0000 3.093591 84.1809 378 0.0000 3.101356 84.3922 379 0.0000 3.118230 84.8513 380 0.0000 3.122020 84.9545 381 0.0000 3.146564 85.6224 382 0.0000 3.157153 85.9105 383 0.0000 3.157563 85.9217 384 0.0000 3.164477 86.1098 385 0.0000 3.169837 86.2556 386 0.0000 3.177915 86.4755 387 0.0000 3.195730 86.9602 388 0.0000 3.206418 87.2511 389 0.0000 3.213135 87.4338 390 0.0000 3.216764 87.5326 391 0.0000 3.223621 87.7192 392 0.0000 3.240956 88.1909 393 0.0000 3.245926 88.3261 394 0.0000 3.249207 88.4154 395 0.0000 3.264788 88.8394 396 0.0000 3.274203 89.0956 397 0.0000 3.283074 89.3370 398 0.0000 3.285971 89.4158 399 0.0000 3.295901 89.6860 400 0.0000 3.302806 89.8739 401 0.0000 3.306503 89.9745 402 0.0000 3.318767 90.3082 403 0.0000 3.324123 90.4540 404 0.0000 3.335820 90.7723 405 0.0000 3.338965 90.8579 406 0.0000 3.357998 91.3758 407 0.0000 3.362453 91.4970 408 0.0000 3.378327 91.9290 409 0.0000 3.387488 92.1782 410 0.0000 3.391208 92.2795 411 0.0000 3.394294 92.3634 412 0.0000 3.408827 92.7589 413 0.0000 3.411144 92.8219 414 0.0000 3.424915 93.1967 415 0.0000 3.434932 93.4693 416 0.0000 3.448547 93.8397 417 0.0000 3.452235 93.9401 418 0.0000 3.456359 94.0523 419 0.0000 3.471344 94.4601 420 0.0000 3.481300 94.7310 421 0.0000 3.482869 94.7737 422 0.0000 3.494262 95.0837 423 0.0000 3.495561 95.1190 424 0.0000 3.510366 95.5219 425 0.0000 3.524468 95.9057 426 0.0000 3.561116 96.9029 427 0.0000 3.578430 97.3740 428 0.0000 3.591352 97.7257 429 0.0000 3.597137 97.8831 430 0.0000 3.607215 98.1573 431 0.0000 3.608831 98.2013 432 0.0000 3.617625 98.4406 433 0.0000 3.641472 99.0895 434 0.0000 3.671068 99.8948 435 0.0000 3.688766 100.3764 436 0.0000 3.689342 100.3921 437 0.0000 3.751910 102.0947 438 0.0000 3.778280 102.8122 439 0.0000 3.789483 103.1171 440 0.0000 3.800877 103.4271 441 0.0000 3.804002 103.5121 442 0.0000 3.824307 104.0647 443 0.0000 3.833886 104.3254 444 0.0000 3.842825 104.5686 445 0.0000 3.872249 105.3693 446 0.0000 3.877374 105.5087 447 0.0000 3.879198 105.5583 448 0.0000 3.902809 106.2008 449 0.0000 3.911081 106.4259 450 0.0000 3.928061 106.8880 451 0.0000 3.959364 107.7398 452 0.0000 3.989177 108.5510 453 0.0000 4.000962 108.8717 454 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116.2630 476 0.0000 4.289297 116.7177 477 0.0000 4.316221 117.4503 478 0.0000 4.338720 118.0626 479 0.0000 4.362765 118.7169 480 0.0000 4.385308 119.3303 481 0.0000 4.422990 120.3557 482 0.0000 4.448815 121.0584 483 0.0000 4.450594 121.1068 484 0.0000 4.495639 122.3326 485 0.0000 4.511001 122.7506 486 0.0000 4.532538 123.3366 487 0.0000 4.570293 124.3640 488 0.0000 4.583646 124.7273 489 0.0000 4.601644 125.2171 490 0.0000 4.628197 125.9396 491 0.0000 4.648983 126.5053 492 0.0000 4.693320 127.7117 493 0.0000 4.699368 127.8763 494 0.0000 4.726576 128.6167 495 0.0000 4.757457 129.4570 496 0.0000 4.785250 130.2133 497 0.0000 4.792382 130.4074 498 0.0000 4.846739 131.8865 499 0.0000 4.886520 132.9690 500 0.0000 4.927952 134.0964 501 0.0000 4.936625 134.3324 502 0.0000 4.981981 135.5666 503 0.0000 5.015837 136.4879 504 0.0000 5.042756 137.2204 505 0.0000 5.070009 137.9620 506 0.0000 5.086618 138.4139 507 0.0000 5.105458 138.9266 508 0.0000 5.118341 139.2771 509 0.0000 5.135952 139.7564 510 0.0000 5.183475 141.0495 511 0.0000 5.206847 141.6855 512 0.0000 5.236805 142.5007 513 0.0000 5.238631 142.5504 514 0.0000 5.264869 143.2644 515 0.0000 5.357272 145.7788 516 0.0000 5.390792 146.6909 517 0.0000 5.428196 147.7087 518 0.0000 5.432330 147.8212 519 0.0000 5.487502 149.3225 520 0.0000 5.519647 150.1972 521 0.0000 5.538750 150.7171 522 0.0000 5.586773 152.0238 523 0.0000 5.706712 155.2875 524 0.0000 5.870986 159.7577 525 0.0000 5.943561 161.7325 526 0.0000 5.999068 163.2429 527 0.0000 6.280260 170.8946 528 0.0000 22.076154 600.7227 529 0.0000 22.266459 605.9011 530 0.0000 22.445976 610.7861 531 0.0000 22.560174 613.8935 532 0.0000 22.610382 615.2598 533 0.0000 22.621325 615.5576 534 0.0000 22.652245 616.3989 535 0.0000 22.754810 619.1899 536 0.0000 22.824830 621.0952 537 0.0000 22.860778 622.0734 538 0.0000 22.936379 624.1306 539 0.0000 22.951975 624.5550 540 0.0000 23.403979 636.8546 541 0.0000 23.435003 637.6989 542 0.0000 32.998231 897.9275 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.173737 0.019199 1 C : -0.251241 -0.012293 2 H : 0.166072 0.037967 3 C : 0.138310 0.145084 4 C : 0.114285 0.145955 5 C : 0.188321 -0.002227 6 C : -0.286953 0.075553 7 C : -0.118433 -0.020698 8 C : -0.089452 0.148300 9 C : -0.263347 -0.055633 10 C : -0.241254 -0.055848 11 C : -0.090912 0.149914 12 C : -0.117017 -0.021303 13 C : -0.288010 0.076385 14 C : 0.190089 -0.001963 15 H : 0.170579 -0.004667 16 H : 0.157229 0.000884 17 H : 0.154195 -0.007868 18 H : 0.162903 0.001953 19 H : 0.155374 0.000917 20 H : 0.165875 -0.004684 21 H : 0.158735 0.001925 22 H : 0.156920 -0.007939 23 N : 0.273005 0.367253 24 C : -0.332742 -0.021588 25 H : 0.183164 0.009013 26 H : 0.186006 0.008991 27 H : 0.184561 0.027415 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.804276 s : 0.804276 pz : 0.007479 p : 0.021986 px : 0.004129 py : 0.010378 1 C s : 3.171910 s : 3.171910 pz : 1.049701 p : 2.978430 px : 0.915590 py : 1.013139 dz2 : 0.008885 d : 0.095292 dxz : 0.024541 dyz : 0.015915 dx2y2 : 0.028293 dxy : 0.017657 f0 : 0.000858 f : 0.005610 f+1 : 0.000251 f-1 : 0.000652 f+2 : 0.000435 f-2 : 0.000784 f+3 : 0.001660 f-3 : 0.000970 2 H s : 0.811693 s : 0.811693 pz : 0.011954 p : 0.022235 px : 0.004271 py : 0.006010 3 C s : 3.305330 s : 3.305330 pz : 0.876746 p : 2.397151 px : 0.777372 py : 0.743033 dz2 : 0.007832 d : 0.149066 dxz : 0.025601 dyz : 0.023559 dx2y2 : 0.046806 dxy : 0.045268 f0 : 0.001604 f : 0.010142 f+1 : 0.000813 f-1 : 0.000660 f+2 : 0.001057 f-2 : 0.001153 f+3 : 0.003533 f-3 : 0.001322 4 C s : 3.310397 s : 3.310397 pz : 0.876855 p : 2.415827 px : 0.766472 py : 0.772500 dz2 : 0.008535 d : 0.149405 dxz : 0.024823 dyz : 0.024612 dx2y2 : 0.047605 dxy : 0.043830 f0 : 0.001548 f : 0.010085 f+1 : 0.000784 f-1 : 0.000705 f+2 : 0.001123 f-2 : 0.001093 f+3 : 0.003258 f-3 : 0.001574 5 C s : 3.009433 s : 3.009433 pz : 0.949826 p : 2.635254 px : 0.807355 py : 0.878074 dz2 : 0.004722 d : 0.153859 dxz : 0.034240 dyz : 0.027139 dx2y2 : 0.038696 dxy : 0.049061 f0 : 0.002141 f : 0.013133 f+1 : 0.001138 f-1 : 0.000837 f+2 : 0.001271 f-2 : 0.001474 f+3 : 0.004298 f-3 : 0.001975 6 C s : 3.359307 s : 3.359307 pz : 0.965300 p : 2.826137 px : 0.886559 py : 0.974278 dz2 : 0.007396 d : 0.094023 dxz : 0.022035 dyz : 0.006381 dx2y2 : 0.037346 dxy : 0.020866 f0 : 0.001465 f : 0.007487 f+1 : 0.000710 f-1 : 0.000708 f+2 : 0.000319 f-2 : 0.001057 f+3 : 0.002144 f-3 : 0.001083 7 C s : 3.145241 s : 3.145241 pz : 0.940710 p : 2.870528 px : 0.978910 py : 0.950908 dz2 : 0.003591 d : 0.095287 dxz : 0.009838 dyz : 0.018443 dx2y2 : 0.031168 dxy : 0.032246 f0 : 0.001528 f : 0.007378 f+1 : 0.000743 f-1 : 0.000579 f+2 : 0.000755 f-2 : 0.000614 f+3 : 0.002272 f-3 : 0.000886 8 C s : 3.181308 s : 3.181308 pz : 0.899665 p : 2.804100 px : 0.954608 py : 0.949828 dz2 : 0.004476 d : 0.096919 dxz : 0.011154 dyz : 0.016713 dx2y2 : 0.025176 dxy : 0.039401 f0 : 0.001433 f : 0.007125 f+1 : 0.000688 f-1 : 0.000533 f+2 : 0.000990 f-2 : 0.000346 f+3 : 0.002240 f-3 : 0.000895 9 C s : 3.318041 s : 3.318041 pz : 0.967504 p : 2.842034 px : 0.928725 py : 0.945805 dz2 : 0.005399 d : 0.095844 dxz : 0.020493 dyz : 0.006026 dx2y2 : 0.043092 dxy : 0.020834 f0 : 0.001474 f : 0.007428 f+1 : 0.000659 f-1 : 0.000723 f+2 : 0.000301 f-2 : 0.000989 f+3 : 0.002358 f-3 : 0.000924 10 C s : 3.297076 s : 3.297076 pz : 0.964233 p : 2.842428 px : 0.931443 py : 0.946751 dz2 : 0.005285 d : 0.094304 dxz : 0.020346 dyz : 0.006276 dx2y2 : 0.042357 dxy : 0.020039 f0 : 0.001460 f : 0.007446 f+1 : 0.000718 f-1 : 0.000710 f+2 : 0.000355 f-2 : 0.000958 f+3 : 0.002068 f-3 : 0.001176 11 C s : 3.151826 s : 3.151826 pz : 0.899728 p : 2.834631 px : 0.973509 py : 0.961393 dz2 : 0.003738 d : 0.097254 dxz : 0.009128 dyz : 0.019317 dx2y2 : 0.034057 dxy : 0.031015 f0 : 0.001434 f : 0.007202 f+1 : 0.000700 f-1 : 0.000576 f+2 : 0.000701 f-2 : 0.000670 f+3 : 0.002112 f-3 : 0.001009 12 C s : 3.178087 s : 3.178087 pz : 0.939727 p : 2.836091 px : 0.954219 py : 0.942146 dz2 : 0.004362 d : 0.095507 dxz : 0.012181 dyz : 0.015782 dx2y2 : 0.023184 dxy : 0.039998 f0 : 0.001501 f : 0.007332 f+1 : 0.000744 f-1 : 0.000557 f+2 : 0.001004 f-2 : 0.000345 f+3 : 0.002165 f-3 : 0.001015 13 C s : 3.382375 s : 3.382375 pz : 0.966449 p : 2.802900 px : 0.873218 py : 0.963233 dz2 : 0.007628 d : 0.095271 dxz : 0.022005 dyz : 0.006464 dx2y2 : 0.034466 dxy : 0.024708 f0 : 0.001443 f : 0.007465 f+1 : 0.000684 f-1 : 0.000721 f+2 : 0.000305 f-2 : 0.001063 f+3 : 0.002114 f-3 : 0.001134 14 C s : 3.008215 s : 3.008215 pz : 0.950546 p : 2.632554 px : 0.787584 py : 0.894424 dz2 : 0.004710 d : 0.155997 dxz : 0.035268 dyz : 0.026497 dx2y2 : 0.044930 dxy : 0.044591 f0 : 0.002142 f : 0.013145 f+1 : 0.001222 f-1 : 0.000750 f+2 : 0.001449 f-2 : 0.001317 f+3 : 0.004124 f-3 : 0.002141 15 H s : 0.806481 s : 0.806481 pz : 0.004942 p : 0.022940 px : 0.004013 py : 0.013985 16 H s : 0.820466 s : 0.820466 pz : 0.004730 p : 0.022305 px : 0.011833 py : 0.005742 17 H s : 0.823660 s : 0.823660 pz : 0.004521 p : 0.022145 px : 0.010642 py : 0.006981 18 H s : 0.815288 s : 0.815288 pz : 0.004657 p : 0.021809 px : 0.003657 py : 0.013495 19 H s : 0.822478 s : 0.822478 pz : 0.004702 p : 0.022148 px : 0.009950 py : 0.007495 20 H s : 0.811164 s : 0.811164 pz : 0.004938 p : 0.022961 px : 0.004077 py : 0.013946 21 H s : 0.819400 s : 0.819400 pz : 0.004659 p : 0.021865 px : 0.003773 py : 0.013433 22 H s : 0.820770 s : 0.820770 pz : 0.004554 p : 0.022310 px : 0.012430 py : 0.005325 23 N s : 3.347334 s : 3.347334 pz : 1.298326 p : 3.270074 px : 0.955155 py : 1.016593 dz2 : 0.006184 d : 0.104564 dxz : 0.019942 dyz : 0.016148 dx2y2 : 0.031779 dxy : 0.030512 f0 : 0.000827 f : 0.005023 f+1 : 0.000541 f-1 : 0.000545 f+2 : 0.000522 f-2 : 0.000522 f+3 : 0.001341 f-3 : 0.000725 24 C s : 3.241656 s : 3.241656 pz : 1.099956 p : 3.009347 px : 1.140149 py : 0.769243 dz2 : 0.007373 d : 0.075984 dxz : 0.010380 dyz : 0.025236 dx2y2 : 0.018528 dxy : 0.014467 f0 : 0.000654 f : 0.005754 f+1 : 0.000071 f-1 : 0.001070 f+2 : 0.001646 f-2 : 0.000113 f+3 : 0.001165 f-3 : 0.001037 25 H s : 0.794481 s : 0.794481 pz : 0.007500 p : 0.022355 px : 0.010001 py : 0.004854 26 H s : 0.791875 s : 0.791875 pz : 0.007393 p : 0.022119 px : 0.010688 py : 0.004038 27 H s : 0.794091 s : 0.794091 pz : 0.010546 p : 0.021348 px : 0.004558 py : 0.006244 SPIN 0 H s : 0.019234 s : 0.019234 pz : -0.000063 p : -0.000035 px : 0.000009 py : 0.000018 1 C s : -0.007624 s : -0.007624 pz : -0.003217 p : -0.013587 px : -0.004177 py : -0.006193 dz2 : 0.002387 d : 0.008503 dxz : 0.000392 dyz : 0.005741 dx2y2 : -0.000013 dxy : -0.000003 f0 : 0.000185 f : 0.000415 f+1 : 0.000008 f-1 : 0.000031 f+2 : 0.000102 f-2 : 0.000040 f+3 : 0.000013 f-3 : 0.000035 2 H s : 0.037963 s : 0.037963 pz : -0.000064 p : 0.000003 px : 0.000058 py : 0.000009 3 C s : 0.003141 s : 0.003141 pz : 0.127636 p : 0.141421 px : 0.009342 py : 0.004443 dz2 : -0.000413 d : 0.000832 dxz : 0.000120 dyz : 0.001026 dx2y2 : 0.000260 dxy : -0.000159 f0 : -0.000125 f : -0.000311 f+1 : -0.000082 f-1 : -0.000083 f+2 : 0.000021 f-2 : -0.000013 f+3 : -0.000022 f-3 : -0.000006 4 C s : 0.002827 s : 0.002827 pz : 0.128001 p : 0.142527 px : 0.009535 py : 0.004990 dz2 : -0.000431 d : 0.000911 dxz : -0.000161 dyz : 0.001380 dx2y2 : 0.000333 dxy : -0.000209 f0 : -0.000122 f : -0.000309 f+1 : -0.000087 f-1 : -0.000080 f+2 : 0.000006 f-2 : 0.000003 f+3 : -0.000015 f-3 : -0.000014 5 C s : -0.004125 s : -0.004125 pz : 0.001589 p : -0.008093 px : -0.002035 py : -0.007647 dz2 : 0.000479 d : 0.009227 dxz : 0.005490 dyz : 0.005026 dx2y2 : -0.000343 dxy : -0.001425 f0 : -0.000012 f : 0.000764 f+1 : -0.000010 f-1 : -0.000004 f+2 : 0.000193 f-2 : 0.000531 f+3 : 0.000052 f-3 : 0.000015 6 C s : -0.003398 s : -0.003398 pz : 0.067548 p : 0.078820 px : 0.006893 py : 0.004378 dz2 : -0.000219 d : 0.000238 dxz : 0.000423 dyz : -0.000049 dx2y2 : 0.000051 dxy : 0.000033 f0 : -0.000063 f : -0.000107 f+1 : -0.000050 f-1 : -0.000044 f+2 : -0.000002 f-2 : 0.000058 f+3 : -0.000013 f-3 : 0.000006 7 C s : -0.000933 s : -0.000933 pz : -0.017174 p : -0.024705 px : -0.001995 py : -0.005537 dz2 : 0.000138 d : 0.004655 dxz : 0.000999 dyz : 0.003420 dx2y2 : 0.000088 dxy : 0.000010 f0 : 0.000027 f : 0.000285 f+1 : 0.000006 f-1 : 0.000005 f+2 : 0.000166 f-2 : 0.000054 f+3 : 0.000024 f-3 : 0.000003 8 C s : 0.004986 s : 0.004986 pz : 0.125107 p : 0.143637 px : 0.010600 py : 0.007930 dz2 : -0.000513 d : -0.000025 dxz : -0.000149 dyz : -0.000176 dx2y2 : 0.000322 dxy : 0.000491 f0 : -0.000116 f : -0.000299 f+1 : -0.000087 f-1 : -0.000082 f+2 : 0.000001 f-2 : -0.000004 f+3 : -0.000002 f-3 : -0.000007 9 C s : -0.004359 s : -0.004359 pz : -0.042735 p : -0.056881 px : -0.007655 py : -0.006491 dz2 : 0.000371 d : 0.005169 dxz : 0.004816 dyz : 0.000092 dx2y2 : -0.000028 dxy : -0.000083 f0 : 0.000051 f : 0.000439 f+1 : 0.000026 f-1 : 0.000033 f+2 : 0.000023 f-2 : 0.000276 f+3 : 0.000015 f-3 : 0.000015 10 C s : -0.004333 s : -0.004333 pz : -0.042897 p : -0.057200 px : -0.008107 py : -0.006196 dz2 : 0.000412 d : 0.005243 dxz : 0.004963 dyz : -0.000057 dx2y2 : 0.000003 dxy : -0.000077 f0 : 0.000051 f : 0.000443 f+1 : 0.000028 f-1 : 0.000035 f+2 : 0.000022 f-2 : 0.000276 f+3 : 0.000015 f-3 : 0.000016 11 C s : 0.005132 s : 0.005132 pz : 0.126241 p : 0.145134 px : 0.011241 py : 0.007652 dz2 : -0.000509 d : -0.000047 dxz : -0.000138 dyz : -0.000216 dx2y2 : 0.000434 dxy : 0.000381 f0 : -0.000119 f : -0.000304 f+1 : -0.000087 f-1 : -0.000083 f+2 : 0.000015 f-2 : -0.000021 f+3 : 0.000001 f-3 : -0.000010 12 C s : -0.000937 s : -0.000937 pz : -0.017488 p : -0.025264 px : -0.002511 py : -0.005265 dz2 : 0.000189 d : 0.004613 dxz : 0.001759 dyz : 0.002600 dx2y2 : -0.000002 dxy : 0.000068 f0 : 0.000027 f : 0.000285 f+1 : 0.000007 f-1 : 0.000005 f+2 : 0.000210 f-2 : 0.000010 f+3 : 0.000021 f-3 : 0.000006 13 C s : -0.003480 s : -0.003480 pz : 0.068731 p : 0.079808 px : 0.007371 py : 0.003706 dz2 : -0.000224 d : 0.000169 dxz : 0.000314 dyz : 0.000010 dx2y2 : -0.000021 dxy : 0.000090 f0 : -0.000062 f : -0.000112 f+1 : -0.000051 f-1 : -0.000046 f+2 : 0.000009 f-2 : 0.000047 f+3 : -0.000010 f-3 : 0.000002 14 C s : -0.003825 s : -0.003825 pz : 0.001504 p : -0.008029 px : -0.003990 py : -0.005543 dz2 : 0.000500 d : 0.009135 dxz : 0.007281 dyz : 0.003149 dx2y2 : -0.000859 dxy : -0.000937 f0 : -0.000014 f : 0.000756 f+1 : -0.000008 f-1 : -0.000010 f+2 : 0.000423 f-2 : 0.000298 f+3 : 0.000035 f-3 : 0.000033 15 H s : -0.005089 s : -0.005089 pz : 0.000392 p : 0.000422 px : 0.000001 py : 0.000029 16 H s : 0.000999 s : 0.000999 pz : -0.000094 p : -0.000115 px : -0.000005 py : -0.000016 17 H s : -0.008664 s : -0.008664 pz : 0.000745 p : 0.000796 px : 0.000038 py : 0.000013 18 H s : 0.002225 s : 0.002225 pz : -0.000237 p : -0.000272 px : -0.000030 py : -0.000004 19 H s : 0.001033 s : 0.001033 pz : -0.000096 p : -0.000116 px : -0.000008 py : -0.000012 20 H s : -0.005117 s : -0.005117 pz : 0.000402 p : 0.000434 px : -0.000000 py : 0.000032 21 H s : 0.002199 s : 0.002199 pz : -0.000238 p : -0.000273 px : -0.000031 py : -0.000004 22 H s : -0.008743 s : -0.008743 pz : 0.000749 p : 0.000804 px : 0.000048 py : 0.000006 23 N s : 0.019007 s : 0.019007 pz : 0.300112 p : 0.348302 px : 0.020051 py : 0.028139 dz2 : -0.000552 d : 0.000435 dxz : -0.000086 dyz : 0.000182 dx2y2 : 0.000454 dxy : 0.000437 f0 : -0.000206 f : -0.000491 f+1 : -0.000126 f-1 : -0.000131 f+2 : -0.000009 f-2 : -0.000014 f+3 : 0.000005 f-3 : -0.000009 24 C s : -0.006783 s : -0.006783 pz : -0.005577 p : -0.022913 px : -0.003653 py : -0.013683 dz2 : -0.000043 d : 0.007552 dxz : -0.000022 dyz : 0.007158 dx2y2 : 0.000597 dxy : -0.000138 f0 : 0.000088 f : 0.000556 f+1 : 0.000003 f-1 : 0.000177 f+2 : 0.000268 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000009 25 H s : 0.009118 s : 0.009118 pz : -0.000030 p : -0.000105 px : -0.000030 py : -0.000045 26 H s : 0.009097 s : 0.009097 pz : -0.000031 p : -0.000105 px : -0.000028 py : -0.000046 27 H s : 0.027472 s : 0.027472 pz : -0.000015 p : -0.000057 px : 0.000041 py : -0.000084 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.186892 0.013725 1 C : -0.141249 0.030278 2 H : 0.199031 0.026196 3 C : -0.073773 0.096424 4 C : -0.073943 0.096757 5 C : -0.108607 0.046471 6 C : -0.089144 0.057375 7 C : -0.116262 0.006128 8 C : -0.095961 0.104169 9 C : -0.088987 -0.012106 10 C : -0.088688 -0.012226 11 C : -0.096042 0.105313 12 C : -0.115878 0.006046 13 C : -0.088461 0.058303 14 C : -0.108300 0.046892 15 H : 0.171056 -0.000265 16 H : 0.164122 -0.000003 17 H : 0.163237 -0.000331 18 H : 0.169366 -0.000076 19 H : 0.164352 -0.000005 20 H : 0.170690 -0.000255 21 H : 0.169392 -0.000074 22 H : 0.163174 -0.000338 23 N : 0.351376 0.284059 24 C : -0.229260 0.021969 25 H : 0.146078 0.004594 26 H : 0.146462 0.004583 27 H : 0.149326 0.016397 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.752333 s : 0.752333 pz : 0.022110 p : 0.060775 px : 0.011265 py : 0.027401 1 C s : 2.736794 s : 2.736794 pz : 1.013679 p : 2.983977 px : 0.976071 py : 0.994226 dz2 : 0.053820 d : 0.380012 dxz : 0.063886 dyz : 0.065544 dx2y2 : 0.108261 dxy : 0.088500 f0 : 0.004859 f : 0.040467 f+1 : 0.003765 f-1 : 0.002974 f+2 : 0.005362 f-2 : 0.005696 f+3 : 0.010655 f-3 : 0.007156 2 H s : 0.740449 s : 0.740449 pz : 0.033264 p : 0.060520 px : 0.011902 py : 0.015353 3 C s : 2.695851 s : 2.695851 pz : 0.806955 p : 2.796799 px : 0.990689 py : 0.999155 dz2 : 0.037495 d : 0.522081 dxz : 0.076544 dyz : 0.076399 dx2y2 : 0.170748 dxy : 0.160896 f0 : 0.004308 f : 0.059041 f+1 : 0.004300 f-1 : 0.004582 f+2 : 0.007168 f-2 : 0.007440 f+3 : 0.021619 f-3 : 0.009624 4 C s : 2.695940 s : 2.695940 pz : 0.808045 p : 2.796748 px : 0.997877 py : 0.990826 dz2 : 0.038454 d : 0.522194 dxz : 0.076030 dyz : 0.077171 dx2y2 : 0.166174 dxy : 0.164365 f0 : 0.004307 f : 0.059062 f+1 : 0.004336 f-1 : 0.004630 f+2 : 0.007655 f-2 : 0.007020 f+3 : 0.020201 f-3 : 0.010912 5 C s : 2.685225 s : 2.685225 pz : 0.858463 p : 2.760293 px : 0.919985 py : 0.981845 dz2 : 0.043041 d : 0.587853 dxz : 0.095635 dyz : 0.081630 dx2y2 : 0.170948 dxy : 0.196599 f0 : 0.005315 f : 0.075235 f+1 : 0.006105 f-1 : 0.005258 f+2 : 0.008465 f-2 : 0.010245 f+3 : 0.026656 f-3 : 0.013189 6 C s : 2.755086 s : 2.755086 pz : 0.879010 p : 2.913311 px : 1.032621 py : 1.001680 dz2 : 0.028154 d : 0.377065 dxz : 0.074778 dyz : 0.015619 dx2y2 : 0.156694 dxy : 0.101820 f0 : 0.003343 f : 0.043681 f+1 : 0.004547 f-1 : 0.003276 f+2 : 0.002052 f-2 : 0.007438 f+3 : 0.014575 f-3 : 0.008450 7 C s : 2.761886 s : 2.761886 pz : 0.860309 p : 2.921070 px : 1.009532 py : 1.051229 dz2 : 0.026211 d : 0.388907 dxz : 0.026564 dyz : 0.063747 dx2y2 : 0.127896 dxy : 0.144488 f0 : 0.003366 f : 0.044400 f+1 : 0.003373 f-1 : 0.004212 f+2 : 0.005131 f-2 : 0.003973 f+3 : 0.016003 f-3 : 0.008341 8 C s : 2.766032 s : 2.766032 pz : 0.830257 p : 2.896420 px : 1.020673 py : 1.045490 dz2 : 0.026036 d : 0.389551 dxz : 0.034546 dyz : 0.058216 dx2y2 : 0.112638 dxy : 0.158116 f0 : 0.003239 f : 0.043958 f+1 : 0.003511 f-1 : 0.003931 f+2 : 0.006923 f-2 : 0.002374 f+3 : 0.015867 f-3 : 0.008112 9 C s : 2.753375 s : 2.753375 pz : 0.874266 p : 2.910647 px : 1.044997 py : 0.991384 dz2 : 0.027691 d : 0.381157 dxz : 0.069801 dyz : 0.014007 dx2y2 : 0.164218 dxy : 0.105440 f0 : 0.003263 f : 0.043808 f+1 : 0.004487 f-1 : 0.003222 f+2 : 0.001855 f-2 : 0.006986 f+3 : 0.015697 f-3 : 0.008298 10 C s : 2.753022 s : 2.753022 pz : 0.874269 p : 2.910487 px : 1.040483 py : 0.995735 dz2 : 0.028005 d : 0.381338 dxz : 0.069015 dyz : 0.015233 dx2y2 : 0.163539 dxy : 0.105546 f0 : 0.003273 f : 0.043840 f+1 : 0.004492 f-1 : 0.003227 f+2 : 0.002217 f-2 : 0.006703 f+3 : 0.014601 f-3 : 0.009328 11 C s : 2.765635 s : 2.765635 pz : 0.830331 p : 2.896581 px : 1.008876 py : 1.057374 dz2 : 0.025769 d : 0.389867 dxz : 0.025392 dyz : 0.068144 dx2y2 : 0.134373 dxy : 0.136188 f0 : 0.003268 f : 0.043959 f+1 : 0.003184 f-1 : 0.004231 f+2 : 0.004737 f-2 : 0.004575 f+3 : 0.015095 f-3 : 0.008869 12 C s : 2.762360 s : 2.762360 pz : 0.860510 p : 2.920454 px : 1.021094 py : 1.038850 dz2 : 0.026675 d : 0.388666 dxz : 0.036216 dyz : 0.053888 dx2y2 : 0.108363 dxy : 0.163523 f0 : 0.003349 f : 0.044397 f+1 : 0.003718 f-1 : 0.003902 f+2 : 0.006947 f-2 : 0.002204 f+3 : 0.015296 f-3 : 0.008980 13 C s : 2.755467 s : 2.755467 pz : 0.879146 p : 2.912794 px : 1.040747 py : 0.992902 dz2 : 0.028147 d : 0.376604 dxz : 0.073857 dyz : 0.016414 dx2y2 : 0.146552 dxy : 0.111634 f0 : 0.003329 f : 0.043595 f+1 : 0.004526 f-1 : 0.003318 f+2 : 0.002113 f-2 : 0.007364 f+3 : 0.014178 f-3 : 0.008768 14 C s : 2.685392 s : 2.685392 pz : 0.857798 p : 2.759889 px : 0.892268 py : 1.009823 dz2 : 0.042852 d : 0.587837 dxz : 0.097482 dyz : 0.079847 dx2y2 : 0.182010 dxy : 0.185645 f0 : 0.005306 f : 0.075183 f+1 : 0.006499 f-1 : 0.004865 f+2 : 0.009458 f-2 : 0.009207 f+3 : 0.025357 f-3 : 0.014489 15 H s : 0.764819 s : 0.764819 pz : 0.013930 p : 0.064126 px : 0.011399 py : 0.038797 16 H s : 0.775112 s : 0.775112 pz : 0.012977 p : 0.060765 px : 0.031658 py : 0.016131 17 H s : 0.775896 s : 0.775896 pz : 0.012472 p : 0.060867 px : 0.029062 py : 0.019333 18 H s : 0.769804 s : 0.769804 pz : 0.013056 p : 0.060829 px : 0.010562 py : 0.037211 19 H s : 0.774827 s : 0.774827 pz : 0.012906 p : 0.060821 px : 0.027180 py : 0.020735 20 H s : 0.765093 s : 0.765093 pz : 0.013933 p : 0.064216 px : 0.011522 py : 0.038761 21 H s : 0.769804 s : 0.769804 pz : 0.013048 p : 0.060804 px : 0.010794 py : 0.036961 22 H s : 0.776006 s : 0.776006 pz : 0.012580 p : 0.060820 px : 0.033245 py : 0.014995 23 N s : 2.859538 s : 2.859538 pz : 1.162421 p : 3.444559 px : 1.138119 py : 1.144019 dz2 : 0.019756 d : 0.323346 dxz : 0.054183 dyz : 0.044372 dx2y2 : 0.103439 dxy : 0.101596 f0 : 0.001955 f : 0.021181 f+1 : 0.001976 f-1 : 0.001662 f+2 : 0.002425 f-2 : 0.002935 f+3 : 0.007372 f-3 : 0.002856 24 C s : 2.828704 s : 2.828704 pz : 1.097053 p : 3.068903 px : 1.106536 py : 0.865314 dz2 : 0.029396 d : 0.293162 dxz : 0.039881 dyz : 0.089350 dx2y2 : 0.080974 dxy : 0.053562 f0 : 0.004620 f : 0.038491 f+1 : 0.001014 f-1 : 0.007591 f+2 : 0.007049 f-2 : 0.001811 f+3 : 0.008550 f-3 : 0.007855 25 H s : 0.787122 s : 0.787122 pz : 0.022262 p : 0.066801 px : 0.031882 py : 0.012656 26 H s : 0.786784 s : 0.786784 pz : 0.022291 p : 0.066754 px : 0.034022 py : 0.010442 27 H s : 0.785637 s : 0.785637 pz : 0.033325 p : 0.065037 px : 0.014179 py : 0.017534 SPIN 0 H s : 0.014107 s : 0.014107 pz : -0.000159 p : -0.000382 px : -0.000043 py : -0.000179 1 C s : -0.001069 s : -0.001069 pz : 0.006686 p : 0.000977 px : -0.002813 py : -0.002895 dz2 : 0.006252 d : 0.027527 dxz : 0.002083 dyz : 0.018172 dx2y2 : 0.000430 dxy : 0.000590 f0 : 0.001254 f : 0.002842 f+1 : 0.000058 f-1 : 0.000101 f+2 : 0.000809 f-2 : 0.000268 f+3 : 0.000059 f-3 : 0.000294 2 H s : 0.026800 s : 0.026800 pz : -0.000424 p : -0.000604 px : -0.000033 py : -0.000147 3 C s : 0.002686 s : 0.002686 pz : 0.090966 p : 0.096056 px : 0.003093 py : 0.001997 dz2 : -0.000469 d : -0.001541 dxz : -0.001463 dyz : 0.001684 dx2y2 : -0.000519 dxy : -0.000774 f0 : -0.000254 f : -0.000776 f+1 : -0.000048 f-1 : -0.000113 f+2 : 0.000086 f-2 : -0.000213 f+3 : -0.000145 f-3 : -0.000091 4 C s : 0.002656 s : 0.002656 pz : 0.091088 p : 0.096422 px : 0.003398 py : 0.001936 dz2 : -0.000514 d : -0.001547 dxz : -0.002436 dyz : 0.002732 dx2y2 : -0.000468 dxy : -0.000862 f0 : -0.000251 f : -0.000773 f+1 : -0.000058 f-1 : -0.000099 f+2 : -0.000032 f-2 : -0.000097 f+3 : -0.000151 f-3 : -0.000085 5 C s : -0.001608 s : -0.001608 pz : 0.006739 p : -0.000854 px : -0.004241 py : -0.003352 dz2 : 0.001483 d : 0.042462 dxz : 0.020744 dyz : 0.016492 dx2y2 : 0.001638 dxy : 0.002105 f0 : 0.000413 f : 0.006471 f+1 : 0.000206 f-1 : 0.000139 f+2 : 0.001324 f-2 : 0.003730 f+3 : 0.000357 f-3 : 0.000303 6 C s : 0.001417 s : 0.001417 pz : 0.053253 p : 0.057829 px : 0.003277 py : 0.001299 dz2 : -0.000402 d : -0.001619 dxz : 0.000194 dyz : -0.000191 dx2y2 : -0.000855 dxy : -0.000365 f0 : -0.000147 f : -0.000253 f+1 : -0.000087 f-1 : -0.000050 f+2 : -0.000076 f-2 : 0.000243 f+3 : -0.000113 f-3 : -0.000023 7 C s : -0.000761 s : -0.000761 pz : -0.009792 p : -0.012279 px : -0.000515 py : -0.001972 dz2 : 0.000358 d : 0.017255 dxz : 0.003615 dyz : 0.011976 dx2y2 : 0.000781 dxy : 0.000525 f0 : 0.000176 f : 0.001913 f+1 : 0.000055 f-1 : 0.000023 f+2 : 0.001038 f-2 : 0.000446 f+3 : 0.000100 f-3 : 0.000075 8 C s : 0.002670 s : 0.002670 pz : 0.100754 p : 0.106757 px : 0.003883 py : 0.002120 dz2 : -0.000478 d : -0.004311 dxz : -0.000988 dyz : -0.002040 dx2y2 : -0.000374 dxy : -0.000431 f0 : -0.000289 f : -0.000947 f+1 : -0.000111 f-1 : -0.000104 f+2 : -0.000192 f-2 : -0.000130 f+3 : -0.000044 f-3 : -0.000076 9 C s : -0.001408 s : -0.001408 pz : -0.029688 p : -0.034128 px : -0.003036 py : -0.001405 dz2 : 0.000645 d : 0.020769 dxz : 0.017655 dyz : 0.001109 dx2y2 : 0.000685 dxy : 0.000675 f0 : 0.000250 f : 0.002661 f+1 : 0.000068 f-1 : 0.000095 f+2 : 0.000154 f-2 : 0.001907 f+3 : 0.000071 f-3 : 0.000116 10 C s : -0.001427 s : -0.001427 pz : -0.029814 p : -0.034429 px : -0.003207 py : -0.001409 dz2 : 0.000775 d : 0.020948 dxz : 0.017875 dyz : 0.000838 dx2y2 : 0.000823 dxy : 0.000638 f0 : 0.000248 f : 0.002683 f+1 : 0.000084 f-1 : 0.000102 f+2 : 0.000188 f-2 : 0.001863 f+3 : 0.000071 f-3 : 0.000126 11 C s : 0.002702 s : 0.002702 pz : 0.101614 p : 0.107945 px : 0.004142 py : 0.002189 dz2 : -0.000478 d : -0.004374 dxz : -0.000722 dyz : -0.002345 dx2y2 : -0.000393 dxy : -0.000436 f0 : -0.000292 f : -0.000959 f+1 : -0.000104 f-1 : -0.000111 f+2 : -0.000101 f-2 : -0.000227 f+3 : -0.000043 f-3 : -0.000081 12 C s : -0.000774 s : -0.000774 pz : -0.010072 p : -0.012586 px : -0.000653 py : -0.001861 dz2 : 0.000550 d : 0.017464 dxz : 0.006125 dyz : 0.009476 dx2y2 : 0.000806 dxy : 0.000507 f0 : 0.000176 f : 0.001942 f+1 : 0.000073 f-1 : 0.000013 f+2 : 0.001379 f-2 : 0.000118 f+3 : 0.000119 f-3 : 0.000063 13 C s : 0.001450 s : 0.001450 pz : 0.054076 p : 0.058743 px : 0.003394 py : 0.001274 dz2 : -0.000402 d : -0.001637 dxz : 0.000261 dyz : -0.000257 dx2y2 : -0.001019 dxy : -0.000220 f0 : -0.000148 f : -0.000253 f+1 : -0.000084 f-1 : -0.000054 f+2 : -0.000000 f-2 : 0.000172 f+3 : -0.000085 f-3 : -0.000054 14 C s : -0.001606 s : -0.001606 pz : 0.006934 p : -0.000600 px : -0.004905 py : -0.002630 dz2 : 0.001507 d : 0.042627 dxz : 0.026375 dyz : 0.010772 dx2y2 : 0.001405 dxy : 0.002568 f0 : 0.000412 f : 0.006471 f+1 : 0.000270 f-1 : 0.000067 f+2 : 0.002917 f-2 : 0.002139 f+3 : 0.000253 f-3 : 0.000412 15 H s : -0.001786 s : -0.001786 pz : 0.001221 p : 0.001521 px : 0.000053 py : 0.000247 16 H s : 0.000320 s : 0.000320 pz : -0.000219 p : -0.000323 px : -0.000053 py : -0.000051 17 H s : -0.003062 s : -0.003062 pz : 0.002222 p : 0.002730 px : 0.000350 py : 0.000159 18 H s : 0.000801 s : 0.000801 pz : -0.000658 p : -0.000877 px : -0.000079 py : -0.000141 19 H s : 0.000325 s : 0.000325 pz : -0.000225 p : -0.000330 px : -0.000054 py : -0.000051 20 H s : -0.001802 s : -0.001802 pz : 0.001245 p : 0.001547 px : 0.000043 py : 0.000259 21 H s : 0.000811 s : 0.000811 pz : -0.000660 p : -0.000884 px : -0.000083 py : -0.000141 22 H s : -0.003099 s : -0.003099 pz : 0.002243 p : 0.002761 px : 0.000427 py : 0.000092 23 N s : 0.008442 s : 0.008442 pz : 0.255588 p : 0.280255 px : 0.007710 py : 0.016958 dz2 : -0.000340 d : -0.004677 dxz : -0.002206 dyz : -0.000175 dx2y2 : -0.001017 dxy : -0.000939 f0 : 0.000443 f : 0.000039 f+1 : -0.000144 f-1 : -0.000012 f+2 : -0.000008 f-2 : -0.000126 f+3 : -0.000046 f-3 : -0.000068 24 C s : -0.001527 s : -0.001527 pz : 0.001201 p : -0.008974 px : -0.001507 py : -0.008668 dz2 : 0.000487 d : 0.028390 dxz : 0.000413 dyz : 0.023409 dx2y2 : 0.003808 dxy : 0.000272 f0 : 0.000567 f : 0.004080 f+1 : 0.000020 f-1 : 0.001280 f+2 : 0.001798 f-2 : 0.000079 f+3 : 0.000091 f-3 : 0.000245 25 H s : 0.004929 s : 0.004929 pz : -0.000038 p : -0.000335 px : -0.000098 py : -0.000199 26 H s : 0.004918 s : 0.004918 pz : -0.000038 p : -0.000334 px : -0.000111 py : -0.000185 27 H s : 0.016999 s : 0.016999 pz : -0.000281 p : -0.000602 px : -0.000005 py : -0.000315 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8263 1.0000 0.1737 0.9563 0.9559 0.0004 1 C 6.2512 6.0000 -0.2512 3.9097 3.9091 0.0006 2 H 0.8339 1.0000 0.1661 0.9543 0.9529 0.0015 3 C 5.8617 6.0000 0.1383 3.7601 3.7431 0.0169 4 C 5.8857 6.0000 0.1143 3.8054 3.7883 0.0171 5 C 5.8117 6.0000 0.1883 3.7509 3.7478 0.0031 6 C 6.2870 6.0000 -0.2870 3.9073 3.9018 0.0055 7 C 6.1184 6.0000 -0.1184 3.9062 3.9056 0.0006 8 C 6.0895 6.0000 -0.0895 3.8773 3.8609 0.0164 9 C 6.2633 6.0000 -0.2633 3.8151 3.8131 0.0020 10 C 6.2413 6.0000 -0.2413 3.8392 3.8371 0.0020 11 C 6.0909 6.0000 -0.0909 3.8543 3.8375 0.0168 12 C 6.1170 6.0000 -0.1170 3.9074 3.9068 0.0006 13 C 6.2880 6.0000 -0.2880 3.8783 3.8726 0.0057 14 C 5.8099 6.0000 0.1901 3.7508 3.7476 0.0032 15 H 0.8294 1.0000 0.1706 0.9690 0.9690 0.0000 16 H 0.8428 1.0000 0.1572 0.9556 0.9556 0.0000 17 H 0.8458 1.0000 0.1542 0.9559 0.9558 0.0001 18 H 0.8371 1.0000 0.1629 0.9537 0.9537 0.0000 19 H 0.8446 1.0000 0.1554 0.9572 0.9572 0.0000 20 H 0.8341 1.0000 0.1659 0.9715 0.9715 0.0000 21 H 0.8413 1.0000 0.1587 0.9563 0.9563 0.0000 22 H 0.8431 1.0000 0.1569 0.9536 0.9536 0.0001 23 N 6.7270 7.0000 0.2730 3.4975 3.3938 0.1036 24 C 6.3327 6.0000 -0.3327 3.8413 3.8408 0.0006 25 H 0.8168 1.0000 0.1832 0.9609 0.9609 0.0001 26 H 0.8140 1.0000 0.1860 0.9603 0.9602 0.0001 27 H 0.8154 1.0000 0.1846 0.9535 0.9527 0.0008 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9159 B( 1-C , 2-H ) : 0.8774 B( 1-C , 3-C ) : 1.0311 B( 1-C , 4-C ) : 1.0171 B( 3-C , 5-C ) : 1.2579 B( 3-C , 9-C ) : 1.2546 B( 4-C , 10-C ) : 1.2914 B( 4-C , 14-C ) : 1.2697 B( 5-C , 6-C ) : 1.2183 B( 5-C , 23-N ) : 1.1930 B( 6-C , 7-C ) : 1.4740 B( 6-C , 15-H ) : 0.9880 B( 7-C , 8-C ) : 1.3044 B( 7-C , 16-H ) : 0.9645 B( 8-C , 9-C ) : 1.3673 B( 8-C , 17-H ) : 0.9820 B( 9-C , 18-H ) : 1.0153 B( 10-C , 11-C ) : 1.3593 B( 10-C , 21-H ) : 1.0115 B( 11-C , 12-C ) : 1.3037 B( 11-C , 22-H ) : 0.9731 B( 12-C , 13-C ) : 1.4565 B( 12-C , 19-H ) : 0.9771 B( 13-C , 14-C ) : 1.2023 B( 13-C , 20-H ) : 0.9952 B( 14-C , 23-N ) : 1.1971 B( 23-N , 24-C ) : 0.9259 B( 24-C , 25-H ) : 0.9384 B( 24-C , 26-H ) : 0.9381 B( 24-C , 27-H ) : 0.9319 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 7 sec Total time .... 67.433 sec Sum of individual times .... 66.619 sec ( 98.8%) Fock matrix formation .... 63.792 sec ( 94.6%) Split-RI-J .... 5.138 sec ( 8.1% of F) Chain of spheres X .... 50.746 sec ( 79.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.937 sec ( 6.2% of F) Basis function eval. .... 0.524 sec ( 13.3% of XC) Density eval. .... 1.228 sec ( 31.2% of XC) XC-Functional eval. .... 0.049 sec ( 1.2% of XC) XC-Potential eval. .... 1.947 sec ( 49.4% of XC) Diagonalization .... 0.136 sec ( 0.2%) Density matrix formation .... 0.040 sec ( 0.1%) Population analysis .... 0.145 sec ( 0.2%) Initial guess .... 0.182 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.149 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.770 sec ( 1.1%) Grid generation .... 1.555 sec ( 2.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.800153874732 ------------------------- -------------------- *** 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 ... AcrH2ylium.gbw Electron density file ... AcrH2ylium.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.337867, 3.450821 -0.077728) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.19208 -1.85489 0.42663 Nuclear contribution : 0.24494 2.51335 -0.66954 ----------------------------------------- Total Dipole Moment : 0.05285 0.65846 -0.24291 ----------------------------------------- Magnitude (a.u.) : 0.70382 Magnitude (Debye) : 1.78898 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.047336 0.015302 0.011738 Rotational constants in MHz : 1419.106347 458.743780 351.896347 Dipole components along the rotational axes: x,y,z [a.u.] : -0.010443 0.674755 -0.199908 x,y,z [Debye]: -0.026543 1.715091 -0.508124 ************************************************************ * 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 ... 28 Basis set dimensions ... 543 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 ( 105.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.7 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.4 sec) IBatch 2 (of 2): done ( 11.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 1.9 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 0.7 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 ( 236.3 sec) Exchange-correlation integral derivatives ... done ( 202.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.7 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 124.1 sec) XC Response fock operator R(S(x)) ... done ( 72.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 4.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.007006774335 CP-SCF ITERATION 2: 0.003649608477 CP-SCF ITERATION 3: 0.000593693103 CP-SCF ITERATION 4: 0.000135999991 CP-SCF ITERATION 5: 0.000029144875 CP-SCF ITERATION 6: 0.000008016673 CP-SCF ITERATION 7: 0.000001268132 CP-SCF ITERATION 8: 0.000000268186 CP-SCF ITERATION 9: 0.000000053348 CP-SCF ITERATION 10: 0.000000009978 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.009335763126 CP-SCF ITERATION 2: 0.004407384706 CP-SCF ITERATION 3: 0.000657235242 CP-SCF ITERATION 4: 0.000153576534 CP-SCF ITERATION 5: 0.000045383319 CP-SCF ITERATION 6: 0.000009657578 CP-SCF ITERATION 7: 0.000001451360 CP-SCF ITERATION 8: 0.000000212001 CP-SCF ITERATION 9: 0.000000053805 CP-SCF ITERATION 10: 0.000000009898 ... done ( 1243.0 sec) Forming perturbed density Hessian contributions ... done ( 0.5 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 ( 2.4 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 892.6 sec) Exchange-correlation Hessian ... done ( 54.3 sec) Dipol derivatives ... done ( 6.1 sec) Total SCF Hessian time: 0 days 0 hours 49 min 41 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1131.1 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: -15.37 cm**-1 ***imaginary mode*** 7: 61.73 cm**-1 8: 98.85 cm**-1 9: 108.67 cm**-1 10: 182.30 cm**-1 11: 223.79 cm**-1 12: 254.00 cm**-1 13: 343.05 cm**-1 14: 388.16 cm**-1 15: 392.55 cm**-1 16: 424.65 cm**-1 17: 430.30 cm**-1 18: 435.34 cm**-1 19: 499.77 cm**-1 20: 522.74 cm**-1 21: 552.47 cm**-1 22: 562.51 cm**-1 23: 605.81 cm**-1 24: 622.08 cm**-1 25: 681.82 cm**-1 26: 706.82 cm**-1 27: 716.00 cm**-1 28: 765.37 cm**-1 29: 769.23 cm**-1 30: 825.49 cm**-1 31: 832.61 cm**-1 32: 845.06 cm**-1 33: 865.84 cm**-1 34: 895.26 cm**-1 35: 916.78 cm**-1 36: 962.48 cm**-1 37: 966.25 cm**-1 38: 987.02 cm**-1 39: 987.86 cm**-1 40: 1056.87 cm**-1 41: 1061.41 cm**-1 42: 1067.31 cm**-1 43: 1096.79 cm**-1 44: 1119.24 cm**-1 45: 1121.32 cm**-1 46: 1153.83 cm**-1 47: 1163.19 cm**-1 48: 1171.40 cm**-1 49: 1177.66 cm**-1 50: 1202.09 cm**-1 51: 1234.21 cm**-1 52: 1241.39 cm**-1 53: 1280.46 cm**-1 54: 1320.35 cm**-1 55: 1321.90 cm**-1 56: 1353.59 cm**-1 57: 1366.33 cm**-1 58: 1394.69 cm**-1 59: 1398.51 cm**-1 60: 1411.64 cm**-1 61: 1441.63 cm**-1 62: 1458.65 cm**-1 63: 1470.09 cm**-1 64: 1480.57 cm**-1 65: 1512.02 cm**-1 66: 1523.44 cm**-1 67: 1581.03 cm**-1 68: 1603.89 cm**-1 69: 1623.94 cm**-1 70: 1640.53 cm**-1 71: 2971.36 cm**-1 72: 3062.79 cm**-1 73: 3067.93 cm**-1 74: 3165.38 cm**-1 75: 3178.64 cm**-1 76: 3180.00 cm**-1 77: 3193.22 cm**-1 78: 3194.20 cm**-1 79: 3198.90 cm**-1 80: 3205.26 cm**-1 81: 3206.42 cm**-1 82: 3230.00 cm**-1 83: 3230.46 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 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-0.000124 45 0.013316 -0.010631 0.003584 0.013733 -0.052397 0.048925 46 0.158447 -0.141959 0.045302 0.155087 -0.696346 0.650611 47 0.004011 -0.004981 0.001320 0.003380 -0.014994 0.013753 48 -0.662635 -0.072373 -0.039903 -0.527314 -0.144225 0.129839 49 -0.329688 -0.035153 -0.020326 -0.266361 -0.070667 0.063656 50 -0.084554 -0.009275 -0.005066 -0.067260 -0.018445 0.016641 51 0.426808 0.155309 -0.067458 -0.604717 -0.031390 0.026283 52 -0.285638 -0.104381 0.045623 0.410441 0.022286 -0.018741 53 0.053558 0.019644 -0.008472 -0.075942 -0.004025 0.003383 54 -0.022938 -0.005885 0.002268 0.017635 0.001308 -0.001044 55 -0.308394 -0.076783 0.028255 0.212196 0.014620 -0.011426 56 0.002227 0.000637 -0.000194 -0.001334 -0.000036 0.000046 57 0.092143 -0.009217 0.514986 -0.050121 0.124872 0.124135 58 -0.070311 0.005853 -0.398517 0.038662 -0.094542 -0.094018 59 -0.011971 0.001251 -0.066767 0.006517 -0.016323 -0.016264 60 -0.000547 0.018644 0.016546 0.001444 -0.075861 -0.078195 61 -0.003460 0.165033 0.162691 0.011014 -0.660246 -0.680332 62 -0.000280 0.001727 -0.000132 0.000228 0.000698 0.000975 63 -0.007137 0.008694 0.020927 -0.001069 0.001341 0.001120 64 -0.061415 0.076601 0.194431 -0.010567 0.013159 0.011269 65 0.001805 -0.002301 -0.005453 0.000287 -0.000330 -0.000296 66 -0.103329 0.186796 0.617840 -0.045686 0.031104 0.028693 67 -0.043619 0.079399 0.265521 -0.019757 0.014174 0.013166 68 0.013987 -0.025381 -0.083483 0.006174 -0.004289 -0.003962 69 0.000132 0.000061 0.000081 -0.000134 0.000084 -0.000002 70 -0.000094 -0.000032 -0.000108 -0.000066 0.000791 0.000022 71 0.000009 0.000007 0.000012 0.000013 -0.000072 -0.000004 72 0.012971 -0.086689 0.015214 -0.013784 0.000482 -0.019736 73 -0.001705 0.009165 -0.001932 0.001183 0.001362 0.002018 74 0.002760 -0.003020 0.002421 0.001099 -0.007435 -0.000447 75 -0.093893 0.533049 -0.107838 0.075511 0.049307 0.129302 76 0.036575 -0.205576 0.041450 -0.028713 -0.019637 -0.047660 77 -0.063106 0.360410 -0.071832 0.051031 0.029878 0.083491 78 -0.061426 0.519745 -0.079229 0.095243 -0.057099 0.129208 79 -0.010544 0.088900 -0.013159 0.016149 -0.010416 0.020178 80 0.040812 -0.335710 0.051394 -0.060429 0.032846 -0.079504 81 0.002160 -0.018131 0.002841 -0.003232 0.001417 -0.004536 82 -0.006239 0.008603 -0.005204 -0.001770 0.013116 0.001319 83 -0.009598 0.011161 -0.007412 -0.002904 0.019328 0.001386 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 61.73 0.306066 ( 0.527909 -0.136659 -0.093288) 8: 98.85 1.650516 ( -1.258683 0.207261 0.152562) 9: 108.67 1.172758 ( 0.008114 0.468959 0.976099) 10: 182.30 16.122677 ( -0.048998 0.645507 -3.962776) 11: 223.79 1.490584 ( 1.217468 0.080376 -0.043553) 12: 254.00 1.368179 ( -0.055215 1.165253 -0.085539) 13: 343.05 1.362646 ( 0.046103 0.458690 1.072438) 14: 388.16 0.359696 ( 0.003044 -0.198843 -0.565816) 15: 392.55 0.117281 ( 0.318187 0.004128 -0.126574) 16: 424.65 16.153225 ( -0.890668 -0.183566 3.914874) 17: 430.30 14.215290 ( 3.577464 -0.412417 1.116670) 18: 435.34 19.733991 ( -4.416288 0.479703 0.016691) 19: 499.77 4.751744 ( 2.174419 -0.097220 -0.119133) 20: 522.74 11.497142 ( 0.172857 2.933366 -1.691929) 21: 552.47 6.955157 ( -2.626458 0.237427 0.022465) 22: 562.51 5.214572 ( -0.088953 -1.040068 2.030989) 23: 605.81 72.272716 ( 8.459779 -0.839207 -0.024212) 24: 622.08 6.014628 ( 0.032252 -0.245210 2.439971) 25: 681.82 40.203073 ( -0.055127 -0.034334 -6.340257) 26: 706.82 3.534518 ( 0.139844 0.800865 -1.695163) 27: 716.00 0.034050 ( 0.176221 0.051755 -0.017829) 28: 765.37 0.374322 ( 0.246813 0.114866 0.547915) 29: 769.23 162.531505 ( 0.215431 0.070294 12.746770) 30: 825.49 0.734043 ( -0.254486 0.281591 0.768105) 31: 832.61 6.980984 ( -2.629329 0.260010 0.002708) 32: 845.06 0.555822 ( -0.008129 0.616215 0.419565) 33: 865.84 0.493404 ( 0.700217 -0.023809 -0.050322) 34: 895.26 0.337570 ( -0.575807 0.076529 -0.012649) 35: 916.78 6.614740 ( -0.200115 -1.860110 -1.764847) 36: 962.48 0.102553 ( 0.301659 0.087808 -0.062007) 37: 966.25 8.736222 ( -0.021628 -0.386918 -2.930196) 38: 987.02 0.408028 ( 0.011632 0.023223 0.638242) 39: 987.86 1.368917 ( 0.002538 0.112229 1.164610) 40: 1056.87 11.666174 ( 3.401793 -0.299095 -0.067252) 41: 1061.41 1.024858 ( 0.090597 -0.917910 -0.417242) 42: 1067.31 0.619875 ( 0.216877 -0.253044 0.713308) 43: 1096.79 9.633759 ( 0.190869 3.093680 0.162711) 44: 1119.24 61.778224 ( 7.830317 -0.664411 -0.151380) 45: 1121.32 25.487270 ( 5.018894 -0.545032 0.030250) 46: 1153.83 30.405848 ( -0.572907 -5.472560 -0.358765) 47: 1163.19 82.810762 ( 9.066166 -0.784468 0.003183) 48: 1171.40 0.219759 ( -0.439221 -0.019212 -0.162710) 49: 1177.66 5.533299 ( 0.133857 -2.255308 -0.654957) 50: 1202.09 27.221921 ( 5.195222 -0.480376 0.028828) 51: 1234.21 4.428314 ( -0.397426 -1.994935 -0.539072) 52: 1241.39 61.161439 ( 7.769654 -0.889176 -0.057333) 53: 1280.46 0.579995 ( 0.397351 0.516100 0.394651) 54: 1320.35 509.291968 ( 22.467344 -2.115183 -0.190880) 55: 1321.90 10.218822 ( 2.914027 -1.231560 0.458834) 56: 1353.59 76.689501 ( -0.975122 -8.401893 -2.268663) 57: 1366.33 3.490871 ( -1.838221 0.331917 0.040556) 58: 1394.69 1.109794 ( -1.047443 -0.079857 0.079248) 59: 1398.51 5.138680 ( 0.068335 2.263485 -0.103177) 60: 1411.64 7.075031 ( 0.431767 1.968017 1.736525) 61: 1441.63 18.392112 ( 4.243253 -0.593745 -0.185418) 62: 1458.65 26.190733 ( 5.075953 -0.646309 0.087873) 63: 1470.09 30.908332 ( -0.676641 -4.028779 3.770865) 64: 1480.57 29.636178 ( 0.657697 4.721709 2.628513) 65: 1512.02 19.392689 ( 4.375531 -0.497358 -0.007196) 66: 1523.44 7.339524 ( -0.236809 -2.660470 -0.453153) 67: 1581.03 169.341918 (-12.957371 1.203497 -0.006198) 68: 1603.89 17.204173 ( 0.498010 -4.115357 0.141400) 69: 1623.94 247.397821 (-15.670163 1.349476 0.150780) 70: 1640.53 1.515305 ( -0.385180 -0.060555 1.167594) 71: 2971.36 9.560313 ( 0.237601 2.736293 1.420056) 72: 3062.79 0.151314 ( 0.155049 0.272554 0.230193) 73: 3067.93 0.319093 ( 0.017229 0.144955 -0.545696) 74: 3165.38 3.239545 ( 0.344219 1.692657 -0.505936) 75: 3178.64 2.017409 ( -0.947363 -1.057187 -0.047622) 76: 3180.00 2.314871 ( 0.687242 -1.355007 -0.080785) 77: 3193.22 2.104251 ( 0.235112 1.431145 -0.028225) 78: 3194.20 3.852813 ( 0.495201 1.899365 -0.001742) 79: 3198.90 2.618714 ( -1.610400 0.122861 0.101141) 80: 3205.26 7.678635 ( -2.757982 -0.141469 0.228383) 81: 3206.42 10.898135 ( 3.213523 -0.740664 0.151074) 82: 3230.00 0.322715 ( -0.015991 -0.567762 0.010307) 83: 3230.46 3.782028 ( -1.933349 0.204392 0.049127) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 77 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 195.27 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. 61.73 E(vib) ... 0.51 freq. 98.85 E(vib) ... 0.46 freq. 108.67 E(vib) ... 0.45 freq. 182.30 E(vib) ... 0.37 freq. 223.79 E(vib) ... 0.33 freq. 254.00 E(vib) ... 0.30 freq. 343.05 E(vib) ... 0.23 freq. 388.16 E(vib) ... 0.20 freq. 392.55 E(vib) ... 0.20 freq. 424.65 E(vib) ... 0.18 freq. 430.30 E(vib) ... 0.18 freq. 435.34 E(vib) ... 0.17 freq. 499.77 E(vib) ... 0.14 freq. 522.74 E(vib) ... 0.13 freq. 552.47 E(vib) ... 0.12 freq. 562.51 E(vib) ... 0.11 freq. 605.81 E(vib) ... 0.10 freq. 622.08 E(vib) ... 0.09 freq. 681.82 E(vib) ... 0.08 freq. 706.82 E(vib) ... 0.07 freq. 716.00 E(vib) ... 0.07 freq. 765.37 E(vib) ... 0.06 freq. 769.23 E(vib) ... 0.06 freq. 825.49 E(vib) ... 0.04 freq. 832.61 E(vib) ... 0.04 freq. 845.06 E(vib) ... 0.04 freq. 865.84 E(vib) ... 0.04 freq. 895.26 E(vib) ... 0.03 freq. 916.78 E(vib) ... 0.03 freq. 962.48 E(vib) ... 0.03 freq. 966.25 E(vib) ... 0.03 freq. 987.02 E(vib) ... 0.02 freq. 987.86 E(vib) ... 0.02 freq. 1056.87 E(vib) ... 0.02 freq. 1061.41 E(vib) ... 0.02 freq. 1067.31 E(vib) ... 0.02 freq. 1096.79 E(vib) ... 0.02 freq. 1119.24 E(vib) ... 0.01 freq. 1121.32 E(vib) ... 0.01 freq. 1153.83 E(vib) ... 0.01 freq. 1163.19 E(vib) ... 0.01 freq. 1171.40 E(vib) ... 0.01 freq. 1177.66 E(vib) ... 0.01 freq. 1202.09 E(vib) ... 0.01 freq. 1234.21 E(vib) ... 0.01 freq. 1241.39 E(vib) ... 0.01 freq. 1280.46 E(vib) ... 0.01 freq. 1320.35 E(vib) ... 0.01 freq. 1321.90 E(vib) ... 0.01 freq. 1353.59 E(vib) ... 0.01 freq. 1366.33 E(vib) ... 0.01 freq. 1394.69 E(vib) ... 0.00 freq. 1398.51 E(vib) ... 0.00 freq. 1411.64 E(vib) ... 0.00 freq. 1441.63 E(vib) ... 0.00 freq. 1458.65 E(vib) ... 0.00 freq. 1470.09 E(vib) ... 0.00 freq. 1480.57 E(vib) ... 0.00 freq. 1512.02 E(vib) ... 0.00 freq. 1523.44 E(vib) ... 0.00 freq. 1581.03 E(vib) ... 0.00 freq. 1603.89 E(vib) ... 0.00 freq. 1623.94 E(vib) ... 0.00 freq. 1640.53 E(vib) ... 0.00 freq. 2971.36 E(vib) ... 0.00 freq. 3062.79 E(vib) ... 0.00 freq. 3067.93 E(vib) ... 0.00 freq. 3165.38 E(vib) ... 0.00 freq. 3178.64 E(vib) ... 0.00 freq. 3180.00 E(vib) ... 0.00 freq. 3193.22 E(vib) ... 0.00 freq. 3194.20 E(vib) ... 0.00 freq. 3198.90 E(vib) ... 0.00 freq. 3205.26 E(vib) ... 0.00 freq. 3206.42 E(vib) ... 0.00 freq. 3230.00 E(vib) ... 0.00 freq. 3230.46 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 ... -594.80015387 Eh Zero point energy ... 0.23138713 Eh 145.20 kcal/mol Thermal vibrational correction ... 0.00826423 Eh 5.19 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 -594.55766997 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01109677 Eh 6.96 kcal/mol Non-thermal (ZPE) correction 0.23138713 Eh 145.20 kcal/mol ----------------------------------------------------------------------- Total correction 0.24248391 Eh 152.16 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -594.55766997 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -594.55672576 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: 0.047336 0.015302 0.011738 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 ... 0.01347949 Eh 8.46 kcal/mol Rotational entropy ... 0.01502255 Eh 9.43 kcal/mol Translational entropy ... 0.01981899 Eh 12.44 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04897548 Eh 30.73 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -594.55672576 Eh Total entropy correction ... -0.04897548 Eh -30.73 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -594.60570124 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.19445263 Eh 122.02 kcal/mol Timings for individual modules: Sum of individual times ... 4758.104 sec (= 79.302 min) GTO integral calculation ... 16.883 sec (= 0.281 min) 0.4 % SCF iterations ... 1414.527 sec (= 23.575 min) 29.7 % SCF Gradient evaluation ... 341.943 sec (= 5.699 min) 7.2 % Geometry relaxation ... 2.162 sec (= 0.036 min) 0.0 % Analytical frequency calculation... 2982.589 sec (= 49.710 min) 62.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 19 minutes 21 seconds 407 msec