***************** * 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 = AcrH2.inp | 1> #Calculationg Reference Substrate for AcrH2 Using O3LYP | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %MaxCore 1000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 1 | 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 ( 0.014 sec) Shell pair data done in ( 0.021 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.632 sec ( 0.011 min) One electron matrix time ... 0.167 sec ( 0.003 min) = 26.4% Schwartz matrix evaluation time ... 0.348 sec ( 0.006 min) = 55.0% Two index repulsion integral time ... 0.024 sec ( 0.000 min) = 3.8% Cholesky decomposition of V ... 0.049 sec ( 0.001 min) = 7.7% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 878 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... AcrH2 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 104 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 ... 0.410 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.049 sec Total time needed ... 0.461 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 = 0.185 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 = 0.541 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 -594.8364211591 0.000000000000 0.00517018 0.00012949 0.1132636 0.075322365 1 -594.8876962057 -0.051275046596 0.01362618 0.00019219 0.1008824 0.064580181 2 -594.9202792988 -0.032583093077 0.02206628 0.00027295 0.0807383 0.051251406 3 -594.9533741988 -0.033094900042 0.02332026 0.00036898 0.0474057 0.030582095 4 -594.9735987103 -0.020224511517 0.00154111 0.00001953 0.0008577 0.001124300 5 -594.9736618405 -0.000063130214 0.00232796 0.00003333 0.0004491 0.000528520 6 -594.9736840922 -0.000022251616 0.00029160 0.00000476 0.0003345 0.000242518 *** 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 7 -594.97368584 -0.0000017494 0.000145 0.000145 0.000124 0.000002 *** Restarting incremental Fock matrix formation *** 8 -594.97369775 -0.0000119128 0.000101 0.000444 0.000352 0.000007 9 -594.97369686 0.0000008981 0.000225 0.000322 0.000066 0.000002 10 -594.97369811 -0.0000012553 0.000016 0.000052 0.000040 0.000001 11 -594.97369808 0.0000000341 0.000020 0.000039 0.000023 0.000000 12 -594.97369813 -0.0000000514 0.000006 0.000027 0.000016 0.000000 13 -594.97369814 -0.0000000125 0.000010 0.000018 0.000008 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 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 ( 1.6 sec) Change in XC energy ... 0.000962255 Integrated number of electrons ... 104.000199484 Previous integrated no of electrons ... 104.012859646 Old exchange energy = -9.737281817 Eh New exchange energy = -9.737225242 Eh Exchange energy change after final integration = 0.000056575 Eh Total energy after final integration = -594.972679310 Eh Final COS-X integration done in = 12.943 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -594.97267931 Eh -16190.02969 eV Components: Nuclear Repulsion : 923.31271528 Eh 25124.61629 eV Electronic Energy : -1518.28539459 Eh -41314.64598 eV One Electron Energy: -2637.66837027 Eh -71774.60531 eV Two Electron Energy: 1119.38297567 Eh 30459.95932 eV CPCM Dielectric : -0.01113963 Eh -0.30312 eV Virial components: Potential Energy : -1186.91830750 Eh -32297.68913 eV Kinetic Energy : 591.94562819 Eh 16107.65944 eV Virial Ratio : 2.00511373 DFT components: N(Alpha) : 52.000099741754 electrons N(Beta) : 52.000099741754 electrons N(Total) : 104.000199483508 electrons E(X) : -72.702405827908 Eh E(C) : -4.118507774567 Eh E(XC) : -76.820913602474 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03681858 Charge-correction : -0.00000505 Eh -0.00014 eV Free-energy (cav+disp) : 0.00462218 Eh 0.12578 eV Corrected G(solv) : -594.96806218 Eh -16189.90405 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2361e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.7565e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.0123e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9614e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.194098 -386.2410 1 1.0000 -10.080742 -274.3109 2 1.0000 -10.079608 -274.2801 3 1.0000 -10.062799 -273.8227 4 1.0000 -10.044452 -273.3234 5 1.0000 -10.044163 -273.3156 6 1.0000 -10.038353 -273.1575 7 1.0000 -10.034699 -273.0580 8 1.0000 -10.034658 -273.0569 9 1.0000 -10.034301 -273.0472 10 1.0000 -10.034241 -273.0456 11 1.0000 -10.033972 -273.0383 12 1.0000 -10.033805 -273.0337 13 1.0000 -10.028827 -272.8982 14 1.0000 -10.028402 -272.8867 15 1.0000 -0.919051 -25.0087 16 1.0000 -0.832760 -22.6605 17 1.0000 -0.824892 -22.4465 18 1.0000 -0.769747 -20.9459 19 1.0000 -0.729265 -19.8443 20 1.0000 -0.718841 -19.5607 21 1.0000 -0.711149 -19.3513 22 1.0000 -0.670711 -18.2510 23 1.0000 -0.640983 -17.4420 24 1.0000 -0.595683 -16.2094 25 1.0000 -0.576649 -15.6914 26 1.0000 -0.573221 -15.5981 27 1.0000 -0.533918 -14.5287 28 1.0000 -0.515506 -14.0276 29 1.0000 -0.489456 -13.3188 30 1.0000 -0.453192 -12.3320 31 1.0000 -0.447942 -12.1891 32 1.0000 -0.436169 -11.8688 33 1.0000 -0.434090 -11.8122 34 1.0000 -0.428254 -11.6534 35 1.0000 -0.415925 -11.3179 36 1.0000 -0.410684 -11.1753 37 1.0000 -0.402745 -10.9593 38 1.0000 -0.392285 -10.6746 39 1.0000 -0.373409 -10.1610 40 1.0000 -0.361438 -9.8352 41 1.0000 -0.357439 -9.7264 42 1.0000 -0.355610 -9.6766 43 1.0000 -0.346785 -9.4365 44 1.0000 -0.332070 -9.0361 45 1.0000 -0.318089 -8.6557 46 1.0000 -0.315224 -8.5777 47 1.0000 -0.293851 -7.9961 48 1.0000 -0.250396 -6.8136 49 1.0000 -0.243129 -6.6159 50 1.0000 -0.238537 -6.4909 51 1.0000 -0.183178 -4.9845 52 0.0000 -0.030311 -0.8248 53 0.0000 -0.023985 -0.6527 54 0.0000 -0.017522 -0.4768 55 0.0000 -0.000877 -0.0239 56 0.0000 0.035740 0.9725 57 0.0000 0.047757 1.2995 58 0.0000 0.052535 1.4296 59 0.0000 0.053820 1.4645 60 0.0000 0.078503 2.1362 61 0.0000 0.082774 2.2524 62 0.0000 0.092579 2.5192 63 0.0000 0.098215 2.6726 64 0.0000 0.100932 2.7465 65 0.0000 0.101557 2.7635 66 0.0000 0.110727 3.0130 67 0.0000 0.123534 3.3615 68 0.0000 0.130957 3.5635 69 0.0000 0.132069 3.5938 70 0.0000 0.136367 3.7107 71 0.0000 0.139318 3.7910 72 0.0000 0.142551 3.8790 73 0.0000 0.150943 4.1074 74 0.0000 0.159569 4.3421 75 0.0000 0.170817 4.6482 76 0.0000 0.178953 4.8696 77 0.0000 0.188922 5.1408 78 0.0000 0.196988 5.3603 79 0.0000 0.201009 5.4697 80 0.0000 0.206619 5.6224 81 0.0000 0.211231 5.7479 82 0.0000 0.219608 5.9758 83 0.0000 0.221490 6.0271 84 0.0000 0.225375 6.1328 85 0.0000 0.229456 6.2438 86 0.0000 0.234444 6.3795 87 0.0000 0.246610 6.7106 88 0.0000 0.251006 6.8302 89 0.0000 0.252866 6.8808 90 0.0000 0.255998 6.9661 91 0.0000 0.268154 7.2969 92 0.0000 0.276040 7.5114 93 0.0000 0.283734 7.7208 94 0.0000 0.285165 7.7597 95 0.0000 0.297587 8.0978 96 0.0000 0.303550 8.2600 97 0.0000 0.308630 8.3983 98 0.0000 0.316894 8.6231 99 0.0000 0.328022 8.9259 100 0.0000 0.334501 9.1022 101 0.0000 0.336319 9.1517 102 0.0000 0.341725 9.2988 103 0.0000 0.345604 9.4044 104 0.0000 0.356087 9.6896 105 0.0000 0.361226 9.8295 106 0.0000 0.365043 9.9333 107 0.0000 0.365896 9.9565 108 0.0000 0.370315 10.0768 109 0.0000 0.371603 10.1118 110 0.0000 0.384176 10.4540 111 0.0000 0.391820 10.6620 112 0.0000 0.395095 10.7511 113 0.0000 0.408879 11.1262 114 0.0000 0.409968 11.1558 115 0.0000 0.411287 11.1917 116 0.0000 0.414797 11.2872 117 0.0000 0.422129 11.4867 118 0.0000 0.426072 11.5940 119 0.0000 0.431495 11.7416 120 0.0000 0.439464 11.9584 121 0.0000 0.442397 12.0382 122 0.0000 0.455212 12.3870 123 0.0000 0.456772 12.4294 124 0.0000 0.461516 12.5585 125 0.0000 0.468268 12.7422 126 0.0000 0.475314 12.9340 127 0.0000 0.482926 13.1411 128 0.0000 0.488922 13.3042 129 0.0000 0.499928 13.6037 130 0.0000 0.501582 13.6487 131 0.0000 0.505370 13.7518 132 0.0000 0.509461 13.8631 133 0.0000 0.522868 14.2280 134 0.0000 0.533034 14.5046 135 0.0000 0.545827 14.8527 136 0.0000 0.550318 14.9749 137 0.0000 0.560365 15.2483 138 0.0000 0.579668 15.7736 139 0.0000 0.585158 15.9230 140 0.0000 0.596191 16.2232 141 0.0000 0.601675 16.3724 142 0.0000 0.614440 16.7198 143 0.0000 0.618523 16.8309 144 0.0000 0.633548 17.2397 145 0.0000 0.640443 17.4273 146 0.0000 0.654963 17.8224 147 0.0000 0.656776 17.8718 148 0.0000 0.658833 17.9278 149 0.0000 0.666978 18.1494 150 0.0000 0.669606 18.2209 151 0.0000 0.681669 18.5492 152 0.0000 0.689145 18.7526 153 0.0000 0.697379 18.9767 154 0.0000 0.701108 19.0781 155 0.0000 0.715339 19.4654 156 0.0000 0.719262 19.5721 157 0.0000 0.722888 19.6708 158 0.0000 0.727361 19.7925 159 0.0000 0.739321 20.1179 160 0.0000 0.751738 20.4558 161 0.0000 0.761329 20.7168 162 0.0000 0.766104 20.8467 163 0.0000 0.778379 21.1808 164 0.0000 0.789234 21.4762 165 0.0000 0.799989 21.7688 166 0.0000 0.804643 21.8955 167 0.0000 0.817250 22.2385 168 0.0000 0.819674 22.3045 169 0.0000 0.827708 22.5231 170 0.0000 0.854645 23.2561 171 0.0000 0.860458 23.4143 172 0.0000 0.866069 23.5669 173 0.0000 0.873032 23.7564 174 0.0000 0.881980 23.9999 175 0.0000 0.884967 24.0812 176 0.0000 0.899822 24.4854 177 0.0000 0.913353 24.8536 178 0.0000 0.922509 25.1027 179 0.0000 0.935434 25.4544 180 0.0000 0.955049 25.9882 181 0.0000 0.963107 26.2075 182 0.0000 0.966995 26.3133 183 0.0000 0.971538 26.4369 184 0.0000 0.995922 27.1004 185 0.0000 1.001752 27.2590 186 0.0000 1.004550 27.3352 187 0.0000 1.025074 27.8937 188 0.0000 1.045386 28.4464 189 0.0000 1.049725 28.5645 190 0.0000 1.067696 29.0535 191 0.0000 1.073701 29.2169 192 0.0000 1.081075 29.4175 193 0.0000 1.095485 29.8097 194 0.0000 1.111521 30.2460 195 0.0000 1.130697 30.7678 196 0.0000 1.142703 31.0945 197 0.0000 1.145363 31.1669 198 0.0000 1.157360 31.4934 199 0.0000 1.159474 31.5509 200 0.0000 1.177520 32.0420 201 0.0000 1.190663 32.3996 202 0.0000 1.198756 32.6198 203 0.0000 1.207297 32.8522 204 0.0000 1.215320 33.0705 205 0.0000 1.221246 33.2318 206 0.0000 1.240825 33.7646 207 0.0000 1.246317 33.9140 208 0.0000 1.251047 34.0427 209 0.0000 1.256507 34.1913 210 0.0000 1.261826 34.3360 211 0.0000 1.271753 34.6062 212 0.0000 1.284349 34.9489 213 0.0000 1.312529 35.7157 214 0.0000 1.320970 35.9454 215 0.0000 1.337411 36.3928 216 0.0000 1.345766 36.6201 217 0.0000 1.362261 37.0690 218 0.0000 1.365413 37.1548 219 0.0000 1.378536 37.5119 220 0.0000 1.392730 37.8981 221 0.0000 1.402368 38.1604 222 0.0000 1.406839 38.2820 223 0.0000 1.419242 38.6196 224 0.0000 1.434349 39.0306 225 0.0000 1.438674 39.1483 226 0.0000 1.450829 39.4791 227 0.0000 1.468444 39.9584 228 0.0000 1.477803 40.2131 229 0.0000 1.488574 40.5062 230 0.0000 1.493652 40.6443 231 0.0000 1.504604 40.9423 232 0.0000 1.519900 41.3586 233 0.0000 1.524430 41.4819 234 0.0000 1.539079 41.8805 235 0.0000 1.551494 42.2183 236 0.0000 1.560204 42.4553 237 0.0000 1.563967 42.5577 238 0.0000 1.570810 42.7439 239 0.0000 1.577058 42.9139 240 0.0000 1.581098 43.0239 241 0.0000 1.594568 43.3904 242 0.0000 1.601274 43.5729 243 0.0000 1.611963 43.8637 244 0.0000 1.614391 43.9298 245 0.0000 1.617596 44.0170 246 0.0000 1.626827 44.2682 247 0.0000 1.652053 44.9547 248 0.0000 1.657565 45.1046 249 0.0000 1.661968 45.2245 250 0.0000 1.683156 45.8010 251 0.0000 1.688039 45.9339 252 0.0000 1.690245 45.9939 253 0.0000 1.697081 46.1799 254 0.0000 1.705704 46.4146 255 0.0000 1.709133 46.5079 256 0.0000 1.720338 46.8128 257 0.0000 1.737930 47.2915 258 0.0000 1.749215 47.5986 259 0.0000 1.760210 47.8977 260 0.0000 1.797957 48.9249 261 0.0000 1.804189 49.0945 262 0.0000 1.839028 50.0425 263 0.0000 1.840753 50.0894 264 0.0000 1.850742 50.3612 265 0.0000 1.852011 50.3958 266 0.0000 1.864160 50.7264 267 0.0000 1.897956 51.6460 268 0.0000 1.912968 52.0545 269 0.0000 1.934475 52.6398 270 0.0000 1.943937 52.8972 271 0.0000 1.957713 53.2721 272 0.0000 1.963809 53.4380 273 0.0000 1.972207 53.6665 274 0.0000 1.984773 54.0084 275 0.0000 2.002114 54.4803 276 0.0000 2.007224 54.6193 277 0.0000 2.022146 55.0254 278 0.0000 2.043538 55.6075 279 0.0000 2.064995 56.1914 280 0.0000 2.069662 56.3184 281 0.0000 2.089127 56.8480 282 0.0000 2.104614 57.2695 283 0.0000 2.110395 57.4268 284 0.0000 2.117672 57.6248 285 0.0000 2.132181 58.0196 286 0.0000 2.137299 58.1589 287 0.0000 2.165418 58.9240 288 0.0000 2.171063 59.0776 289 0.0000 2.181895 59.3724 290 0.0000 2.189528 59.5801 291 0.0000 2.196656 59.7740 292 0.0000 2.210568 60.1526 293 0.0000 2.221176 60.4413 294 0.0000 2.223820 60.5132 295 0.0000 2.228431 60.6387 296 0.0000 2.251027 61.2536 297 0.0000 2.284179 62.1557 298 0.0000 2.295020 62.4507 299 0.0000 2.315001 62.9944 300 0.0000 2.331020 63.4303 301 0.0000 2.344259 63.7905 302 0.0000 2.355876 64.1066 303 0.0000 2.364876 64.3516 304 0.0000 2.397099 65.2284 305 0.0000 2.406246 65.4773 306 0.0000 2.420852 65.8747 307 0.0000 2.425774 66.0087 308 0.0000 2.446837 66.5818 309 0.0000 2.456405 66.8422 310 0.0000 2.467287 67.1383 311 0.0000 2.479449 67.4692 312 0.0000 2.497399 67.9577 313 0.0000 2.506701 68.2108 314 0.0000 2.518628 68.5353 315 0.0000 2.527621 68.7801 316 0.0000 2.548974 69.3611 317 0.0000 2.552464 69.4561 318 0.0000 2.571568 69.9759 319 0.0000 2.577632 70.1409 320 0.0000 2.588908 70.4478 321 0.0000 2.593499 70.5727 322 0.0000 2.598176 70.7000 323 0.0000 2.609603 71.0109 324 0.0000 2.614320 71.1393 325 0.0000 2.621117 71.3242 326 0.0000 2.627586 71.5002 327 0.0000 2.635706 71.7212 328 0.0000 2.651632 72.1546 329 0.0000 2.654865 72.2426 330 0.0000 2.661375 72.4197 331 0.0000 2.670559 72.6696 332 0.0000 2.678498 72.8856 333 0.0000 2.697070 73.3910 334 0.0000 2.700077 73.4728 335 0.0000 2.707425 73.6728 336 0.0000 2.720711 74.0343 337 0.0000 2.723218 74.1025 338 0.0000 2.740914 74.5841 339 0.0000 2.749518 74.8182 340 0.0000 2.752983 74.9125 341 0.0000 2.764548 75.2272 342 0.0000 2.778846 75.6162 343 0.0000 2.796455 76.0954 344 0.0000 2.801938 76.2446 345 0.0000 2.804864 76.3242 346 0.0000 2.813798 76.5673 347 0.0000 2.820784 76.7574 348 0.0000 2.827431 76.9383 349 0.0000 2.829875 77.0048 350 0.0000 2.842402 77.3457 351 0.0000 2.856888 77.7399 352 0.0000 2.858730 77.7900 353 0.0000 2.875560 78.2480 354 0.0000 2.900872 78.9367 355 0.0000 2.912548 79.2545 356 0.0000 2.913807 79.2887 357 0.0000 2.919748 79.4504 358 0.0000 2.937773 79.9409 359 0.0000 2.938170 79.9517 360 0.0000 2.942156 80.0601 361 0.0000 2.954208 80.3881 362 0.0000 2.970661 80.8358 363 0.0000 2.977561 81.0236 364 0.0000 2.988695 81.3265 365 0.0000 3.009588 81.8950 366 0.0000 3.012647 81.9783 367 0.0000 3.021688 82.2243 368 0.0000 3.036432 82.6255 369 0.0000 3.048388 82.9509 370 0.0000 3.059319 83.2483 371 0.0000 3.077994 83.7565 372 0.0000 3.081545 83.8531 373 0.0000 3.093029 84.1656 374 0.0000 3.103914 84.4618 375 0.0000 3.108851 84.5961 376 0.0000 3.113866 84.7326 377 0.0000 3.120260 84.9066 378 0.0000 3.133187 85.2583 379 0.0000 3.133713 85.2727 380 0.0000 3.154264 85.8319 381 0.0000 3.162611 86.0590 382 0.0000 3.173730 86.3616 383 0.0000 3.183289 86.6217 384 0.0000 3.186317 86.7041 385 0.0000 3.195727 86.9602 386 0.0000 3.206889 87.2639 387 0.0000 3.213494 87.4436 388 0.0000 3.216303 87.5200 389 0.0000 3.222329 87.6840 390 0.0000 3.238736 88.1305 391 0.0000 3.244557 88.2889 392 0.0000 3.248371 88.3927 393 0.0000 3.262614 88.7802 394 0.0000 3.272135 89.0393 395 0.0000 3.279821 89.2485 396 0.0000 3.284782 89.3835 397 0.0000 3.302070 89.8539 398 0.0000 3.306093 89.9634 399 0.0000 3.319469 90.3273 400 0.0000 3.321116 90.3722 401 0.0000 3.337067 90.8062 402 0.0000 3.343091 90.9701 403 0.0000 3.347197 91.0819 404 0.0000 3.355584 91.3101 405 0.0000 3.368124 91.6513 406 0.0000 3.379018 91.9478 407 0.0000 3.380066 91.9763 408 0.0000 3.389712 92.2388 409 0.0000 3.398255 92.4712 410 0.0000 3.405784 92.6761 411 0.0000 3.417168 92.9859 412 0.0000 3.419641 93.0532 413 0.0000 3.447012 93.7980 414 0.0000 3.455072 94.0173 415 0.0000 3.457643 94.0872 416 0.0000 3.466668 94.3328 417 0.0000 3.473896 94.5295 418 0.0000 3.491254 95.0018 419 0.0000 3.495971 95.1302 420 0.0000 3.510927 95.5372 421 0.0000 3.518952 95.7556 422 0.0000 3.521548 95.8262 423 0.0000 3.528363 96.0116 424 0.0000 3.534140 96.1688 425 0.0000 3.543559 96.4252 426 0.0000 3.571853 97.1951 427 0.0000 3.575511 97.2946 428 0.0000 3.584491 97.5390 429 0.0000 3.619179 98.4829 430 0.0000 3.624727 98.6338 431 0.0000 3.639880 99.0462 432 0.0000 3.649351 99.3039 433 0.0000 3.672402 99.9311 434 0.0000 3.676363 100.0389 435 0.0000 3.709714 100.9464 436 0.0000 3.728236 101.4505 437 0.0000 3.763441 102.4084 438 0.0000 3.777988 102.8043 439 0.0000 3.790080 103.1333 440 0.0000 3.796282 103.3021 441 0.0000 3.832811 104.2961 442 0.0000 3.852746 104.8386 443 0.0000 3.853726 104.8652 444 0.0000 3.869032 105.2817 445 0.0000 3.893961 105.9601 446 0.0000 3.898612 106.0866 447 0.0000 3.905271 106.2678 448 0.0000 3.911287 106.4315 449 0.0000 3.929200 106.9190 450 0.0000 3.944700 107.3407 451 0.0000 3.965689 107.9119 452 0.0000 3.994676 108.7007 453 0.0000 4.026219 109.5590 454 0.0000 4.038354 109.8892 455 0.0000 4.055627 110.3592 456 0.0000 4.062673 110.5510 457 0.0000 4.072542 110.8195 458 0.0000 4.087122 111.2162 459 0.0000 4.106273 111.7374 460 0.0000 4.122404 112.1763 461 0.0000 4.127651 112.3191 462 0.0000 4.155057 113.0649 463 0.0000 4.160438 113.2113 464 0.0000 4.170107 113.4744 465 0.0000 4.189617 114.0053 466 0.0000 4.196930 114.2043 467 0.0000 4.212910 114.6391 468 0.0000 4.222149 114.8905 469 0.0000 4.239296 115.3571 470 0.0000 4.249373 115.6313 471 0.0000 4.258753 115.8866 472 0.0000 4.265993 116.0836 473 0.0000 4.279743 116.4577 474 0.0000 4.291246 116.7707 475 0.0000 4.299465 116.9944 476 0.0000 4.301253 117.0430 477 0.0000 4.328455 117.7832 478 0.0000 4.333878 117.9308 479 0.0000 4.349249 118.3491 480 0.0000 4.361043 118.6700 481 0.0000 4.396923 119.6464 482 0.0000 4.424765 120.4040 483 0.0000 4.454478 121.2125 484 0.0000 4.491877 122.2302 485 0.0000 4.538815 123.5074 486 0.0000 4.547605 123.7466 487 0.0000 4.573114 124.4408 488 0.0000 4.595873 125.0601 489 0.0000 4.615271 125.5879 490 0.0000 4.662199 126.8649 491 0.0000 4.665773 126.9622 492 0.0000 4.700732 127.9134 493 0.0000 4.719294 128.4185 494 0.0000 4.732305 128.7726 495 0.0000 4.759205 129.5046 496 0.0000 4.777653 130.0065 497 0.0000 4.779902 130.0677 498 0.0000 4.848148 131.9248 499 0.0000 4.890349 133.0732 500 0.0000 4.908701 133.5726 501 0.0000 4.927169 134.0751 502 0.0000 4.960415 134.9798 503 0.0000 4.968857 135.2095 504 0.0000 4.984466 135.6342 505 0.0000 5.070370 137.9718 506 0.0000 5.074081 138.0728 507 0.0000 5.108999 139.0229 508 0.0000 5.141368 139.9037 509 0.0000 5.167351 140.6108 510 0.0000 5.215927 141.9326 511 0.0000 5.236533 142.4933 512 0.0000 5.253099 142.9441 513 0.0000 5.265081 143.2701 514 0.0000 5.280714 143.6955 515 0.0000 5.328789 145.0037 516 0.0000 5.359427 145.8374 517 0.0000 5.446661 148.2112 518 0.0000 5.457763 148.5133 519 0.0000 5.496653 149.5715 520 0.0000 5.510369 149.9448 521 0.0000 5.541805 150.8002 522 0.0000 5.628761 153.1664 523 0.0000 5.718299 155.6028 524 0.0000 5.823569 158.4674 525 0.0000 5.913489 160.9142 526 0.0000 5.947124 161.8295 527 0.0000 6.134065 166.9164 528 0.0000 22.018920 599.1653 529 0.0000 22.186617 603.7285 530 0.0000 22.347761 608.1135 531 0.0000 22.541413 613.3830 532 0.0000 22.602501 615.0453 533 0.0000 22.650814 616.3600 534 0.0000 22.667495 616.8139 535 0.0000 22.721218 618.2758 536 0.0000 22.824466 621.0853 537 0.0000 22.862291 622.1146 538 0.0000 22.896546 623.0467 539 0.0000 22.910828 623.4353 540 0.0000 23.372706 636.0037 541 0.0000 23.376699 636.1123 542 0.0000 32.939734 896.3357 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.194098 -386.2410 1 1.0000 -10.080742 -274.3109 2 1.0000 -10.079608 -274.2801 3 1.0000 -10.062799 -273.8227 4 1.0000 -10.044452 -273.3234 5 1.0000 -10.044163 -273.3156 6 1.0000 -10.038353 -273.1575 7 1.0000 -10.034699 -273.0580 8 1.0000 -10.034658 -273.0569 9 1.0000 -10.034301 -273.0472 10 1.0000 -10.034241 -273.0456 11 1.0000 -10.033972 -273.0383 12 1.0000 -10.033805 -273.0337 13 1.0000 -10.028827 -272.8982 14 1.0000 -10.028402 -272.8867 15 1.0000 -0.919051 -25.0087 16 1.0000 -0.832760 -22.6605 17 1.0000 -0.824892 -22.4465 18 1.0000 -0.769747 -20.9459 19 1.0000 -0.729265 -19.8443 20 1.0000 -0.718841 -19.5607 21 1.0000 -0.711149 -19.3513 22 1.0000 -0.670711 -18.2510 23 1.0000 -0.640983 -17.4420 24 1.0000 -0.595683 -16.2094 25 1.0000 -0.576649 -15.6914 26 1.0000 -0.573221 -15.5981 27 1.0000 -0.533918 -14.5287 28 1.0000 -0.515506 -14.0276 29 1.0000 -0.489456 -13.3188 30 1.0000 -0.453192 -12.3320 31 1.0000 -0.447942 -12.1891 32 1.0000 -0.436169 -11.8688 33 1.0000 -0.434090 -11.8122 34 1.0000 -0.428254 -11.6534 35 1.0000 -0.415925 -11.3179 36 1.0000 -0.410684 -11.1753 37 1.0000 -0.402745 -10.9593 38 1.0000 -0.392285 -10.6746 39 1.0000 -0.373409 -10.1610 40 1.0000 -0.361438 -9.8352 41 1.0000 -0.357439 -9.7264 42 1.0000 -0.355610 -9.6766 43 1.0000 -0.346785 -9.4365 44 1.0000 -0.332070 -9.0361 45 1.0000 -0.318089 -8.6557 46 1.0000 -0.315224 -8.5777 47 1.0000 -0.293851 -7.9961 48 1.0000 -0.250396 -6.8136 49 1.0000 -0.243129 -6.6159 50 1.0000 -0.238537 -6.4909 51 1.0000 -0.183178 -4.9845 52 0.0000 -0.030311 -0.8248 53 0.0000 -0.023985 -0.6527 54 0.0000 -0.017522 -0.4768 55 0.0000 -0.000877 -0.0239 56 0.0000 0.035740 0.9725 57 0.0000 0.047757 1.2995 58 0.0000 0.052535 1.4296 59 0.0000 0.053820 1.4645 60 0.0000 0.078503 2.1362 61 0.0000 0.082774 2.2524 62 0.0000 0.092579 2.5192 63 0.0000 0.098215 2.6726 64 0.0000 0.100932 2.7465 65 0.0000 0.101557 2.7635 66 0.0000 0.110727 3.0130 67 0.0000 0.123534 3.3615 68 0.0000 0.130957 3.5635 69 0.0000 0.132069 3.5938 70 0.0000 0.136367 3.7107 71 0.0000 0.139318 3.7910 72 0.0000 0.142551 3.8790 73 0.0000 0.150943 4.1074 74 0.0000 0.159569 4.3421 75 0.0000 0.170817 4.6482 76 0.0000 0.178953 4.8696 77 0.0000 0.188922 5.1408 78 0.0000 0.196988 5.3603 79 0.0000 0.201009 5.4697 80 0.0000 0.206619 5.6224 81 0.0000 0.211231 5.7479 82 0.0000 0.219608 5.9758 83 0.0000 0.221490 6.0271 84 0.0000 0.225375 6.1328 85 0.0000 0.229456 6.2438 86 0.0000 0.234444 6.3795 87 0.0000 0.246610 6.7106 88 0.0000 0.251006 6.8302 89 0.0000 0.252866 6.8808 90 0.0000 0.255998 6.9661 91 0.0000 0.268154 7.2969 92 0.0000 0.276040 7.5114 93 0.0000 0.283734 7.7208 94 0.0000 0.285165 7.7597 95 0.0000 0.297587 8.0978 96 0.0000 0.303550 8.2600 97 0.0000 0.308630 8.3983 98 0.0000 0.316894 8.6231 99 0.0000 0.328022 8.9259 100 0.0000 0.334501 9.1022 101 0.0000 0.336319 9.1517 102 0.0000 0.341725 9.2988 103 0.0000 0.345604 9.4044 104 0.0000 0.356087 9.6896 105 0.0000 0.361226 9.8295 106 0.0000 0.365043 9.9333 107 0.0000 0.365896 9.9565 108 0.0000 0.370315 10.0768 109 0.0000 0.371603 10.1118 110 0.0000 0.384176 10.4540 111 0.0000 0.391820 10.6620 112 0.0000 0.395095 10.7511 113 0.0000 0.408879 11.1262 114 0.0000 0.409968 11.1558 115 0.0000 0.411287 11.1917 116 0.0000 0.414797 11.2872 117 0.0000 0.422129 11.4867 118 0.0000 0.426072 11.5940 119 0.0000 0.431495 11.7416 120 0.0000 0.439464 11.9584 121 0.0000 0.442397 12.0382 122 0.0000 0.455212 12.3870 123 0.0000 0.456772 12.4294 124 0.0000 0.461516 12.5585 125 0.0000 0.468268 12.7422 126 0.0000 0.475314 12.9340 127 0.0000 0.482926 13.1411 128 0.0000 0.488922 13.3042 129 0.0000 0.499928 13.6037 130 0.0000 0.501582 13.6487 131 0.0000 0.505370 13.7518 132 0.0000 0.509461 13.8631 133 0.0000 0.522868 14.2280 134 0.0000 0.533034 14.5046 135 0.0000 0.545827 14.8527 136 0.0000 0.550318 14.9749 137 0.0000 0.560365 15.2483 138 0.0000 0.579668 15.7736 139 0.0000 0.585158 15.9230 140 0.0000 0.596191 16.2232 141 0.0000 0.601675 16.3724 142 0.0000 0.614440 16.7198 143 0.0000 0.618523 16.8309 144 0.0000 0.633548 17.2397 145 0.0000 0.640443 17.4273 146 0.0000 0.654963 17.8224 147 0.0000 0.656776 17.8718 148 0.0000 0.658833 17.9278 149 0.0000 0.666978 18.1494 150 0.0000 0.669606 18.2209 151 0.0000 0.681669 18.5492 152 0.0000 0.689145 18.7526 153 0.0000 0.697379 18.9767 154 0.0000 0.701108 19.0781 155 0.0000 0.715339 19.4654 156 0.0000 0.719262 19.5721 157 0.0000 0.722888 19.6708 158 0.0000 0.727361 19.7925 159 0.0000 0.739321 20.1179 160 0.0000 0.751738 20.4558 161 0.0000 0.761329 20.7168 162 0.0000 0.766104 20.8467 163 0.0000 0.778379 21.1808 164 0.0000 0.789234 21.4762 165 0.0000 0.799989 21.7688 166 0.0000 0.804643 21.8955 167 0.0000 0.817250 22.2385 168 0.0000 0.819674 22.3045 169 0.0000 0.827708 22.5231 170 0.0000 0.854645 23.2561 171 0.0000 0.860458 23.4143 172 0.0000 0.866069 23.5669 173 0.0000 0.873032 23.7564 174 0.0000 0.881980 23.9999 175 0.0000 0.884967 24.0812 176 0.0000 0.899822 24.4854 177 0.0000 0.913353 24.8536 178 0.0000 0.922509 25.1027 179 0.0000 0.935434 25.4544 180 0.0000 0.955049 25.9882 181 0.0000 0.963107 26.2075 182 0.0000 0.966995 26.3133 183 0.0000 0.971538 26.4369 184 0.0000 0.995922 27.1004 185 0.0000 1.001752 27.2590 186 0.0000 1.004550 27.3352 187 0.0000 1.025074 27.8937 188 0.0000 1.045386 28.4464 189 0.0000 1.049725 28.5645 190 0.0000 1.067696 29.0535 191 0.0000 1.073701 29.2169 192 0.0000 1.081075 29.4175 193 0.0000 1.095485 29.8097 194 0.0000 1.111521 30.2460 195 0.0000 1.130697 30.7678 196 0.0000 1.142703 31.0945 197 0.0000 1.145363 31.1669 198 0.0000 1.157360 31.4934 199 0.0000 1.159474 31.5509 200 0.0000 1.177520 32.0420 201 0.0000 1.190663 32.3996 202 0.0000 1.198756 32.6198 203 0.0000 1.207297 32.8522 204 0.0000 1.215320 33.0705 205 0.0000 1.221246 33.2318 206 0.0000 1.240825 33.7646 207 0.0000 1.246317 33.9140 208 0.0000 1.251047 34.0427 209 0.0000 1.256507 34.1913 210 0.0000 1.261826 34.3360 211 0.0000 1.271753 34.6062 212 0.0000 1.284349 34.9489 213 0.0000 1.312529 35.7157 214 0.0000 1.320970 35.9454 215 0.0000 1.337411 36.3928 216 0.0000 1.345766 36.6201 217 0.0000 1.362261 37.0690 218 0.0000 1.365413 37.1548 219 0.0000 1.378536 37.5119 220 0.0000 1.392730 37.8981 221 0.0000 1.402368 38.1604 222 0.0000 1.406839 38.2820 223 0.0000 1.419242 38.6196 224 0.0000 1.434349 39.0306 225 0.0000 1.438674 39.1483 226 0.0000 1.450829 39.4791 227 0.0000 1.468444 39.9584 228 0.0000 1.477803 40.2131 229 0.0000 1.488574 40.5062 230 0.0000 1.493652 40.6443 231 0.0000 1.504604 40.9423 232 0.0000 1.519900 41.3586 233 0.0000 1.524430 41.4819 234 0.0000 1.539079 41.8805 235 0.0000 1.551494 42.2183 236 0.0000 1.560204 42.4553 237 0.0000 1.563967 42.5577 238 0.0000 1.570810 42.7439 239 0.0000 1.577058 42.9139 240 0.0000 1.581098 43.0239 241 0.0000 1.594568 43.3904 242 0.0000 1.601274 43.5729 243 0.0000 1.611963 43.8637 244 0.0000 1.614391 43.9298 245 0.0000 1.617596 44.0170 246 0.0000 1.626827 44.2682 247 0.0000 1.652053 44.9547 248 0.0000 1.657565 45.1046 249 0.0000 1.661968 45.2245 250 0.0000 1.683156 45.8010 251 0.0000 1.688039 45.9339 252 0.0000 1.690245 45.9939 253 0.0000 1.697081 46.1799 254 0.0000 1.705704 46.4146 255 0.0000 1.709133 46.5079 256 0.0000 1.720338 46.8128 257 0.0000 1.737930 47.2915 258 0.0000 1.749215 47.5986 259 0.0000 1.760210 47.8977 260 0.0000 1.797957 48.9249 261 0.0000 1.804189 49.0945 262 0.0000 1.839028 50.0425 263 0.0000 1.840753 50.0894 264 0.0000 1.850742 50.3612 265 0.0000 1.852011 50.3958 266 0.0000 1.864160 50.7264 267 0.0000 1.897956 51.6460 268 0.0000 1.912968 52.0545 269 0.0000 1.934475 52.6398 270 0.0000 1.943937 52.8972 271 0.0000 1.957713 53.2721 272 0.0000 1.963809 53.4380 273 0.0000 1.972207 53.6665 274 0.0000 1.984773 54.0084 275 0.0000 2.002114 54.4803 276 0.0000 2.007224 54.6193 277 0.0000 2.022146 55.0254 278 0.0000 2.043538 55.6075 279 0.0000 2.064995 56.1914 280 0.0000 2.069662 56.3184 281 0.0000 2.089127 56.8480 282 0.0000 2.104614 57.2695 283 0.0000 2.110395 57.4268 284 0.0000 2.117672 57.6248 285 0.0000 2.132181 58.0196 286 0.0000 2.137299 58.1589 287 0.0000 2.165418 58.9240 288 0.0000 2.171063 59.0776 289 0.0000 2.181895 59.3724 290 0.0000 2.189528 59.5801 291 0.0000 2.196656 59.7740 292 0.0000 2.210568 60.1526 293 0.0000 2.221176 60.4413 294 0.0000 2.223820 60.5132 295 0.0000 2.228431 60.6387 296 0.0000 2.251027 61.2536 297 0.0000 2.284179 62.1557 298 0.0000 2.295020 62.4507 299 0.0000 2.315001 62.9944 300 0.0000 2.331020 63.4303 301 0.0000 2.344259 63.7905 302 0.0000 2.355876 64.1066 303 0.0000 2.364876 64.3516 304 0.0000 2.397099 65.2284 305 0.0000 2.406246 65.4773 306 0.0000 2.420852 65.8747 307 0.0000 2.425774 66.0087 308 0.0000 2.446837 66.5818 309 0.0000 2.456405 66.8422 310 0.0000 2.467287 67.1383 311 0.0000 2.479449 67.4692 312 0.0000 2.497399 67.9577 313 0.0000 2.506701 68.2108 314 0.0000 2.518628 68.5353 315 0.0000 2.527621 68.7801 316 0.0000 2.548974 69.3611 317 0.0000 2.552464 69.4561 318 0.0000 2.571568 69.9759 319 0.0000 2.577632 70.1409 320 0.0000 2.588908 70.4478 321 0.0000 2.593499 70.5727 322 0.0000 2.598176 70.7000 323 0.0000 2.609603 71.0109 324 0.0000 2.614320 71.1393 325 0.0000 2.621117 71.3242 326 0.0000 2.627586 71.5002 327 0.0000 2.635706 71.7212 328 0.0000 2.651632 72.1546 329 0.0000 2.654865 72.2426 330 0.0000 2.661375 72.4197 331 0.0000 2.670559 72.6696 332 0.0000 2.678498 72.8856 333 0.0000 2.697070 73.3910 334 0.0000 2.700077 73.4728 335 0.0000 2.707425 73.6728 336 0.0000 2.720711 74.0343 337 0.0000 2.723218 74.1025 338 0.0000 2.740914 74.5841 339 0.0000 2.749518 74.8182 340 0.0000 2.752983 74.9125 341 0.0000 2.764548 75.2272 342 0.0000 2.778846 75.6162 343 0.0000 2.796455 76.0954 344 0.0000 2.801938 76.2446 345 0.0000 2.804864 76.3242 346 0.0000 2.813798 76.5673 347 0.0000 2.820784 76.7574 348 0.0000 2.827431 76.9383 349 0.0000 2.829875 77.0048 350 0.0000 2.842402 77.3457 351 0.0000 2.856888 77.7399 352 0.0000 2.858730 77.7900 353 0.0000 2.875560 78.2480 354 0.0000 2.900872 78.9367 355 0.0000 2.912548 79.2545 356 0.0000 2.913807 79.2887 357 0.0000 2.919748 79.4504 358 0.0000 2.937773 79.9409 359 0.0000 2.938170 79.9517 360 0.0000 2.942156 80.0601 361 0.0000 2.954208 80.3881 362 0.0000 2.970661 80.8358 363 0.0000 2.977561 81.0236 364 0.0000 2.988695 81.3265 365 0.0000 3.009588 81.8950 366 0.0000 3.012647 81.9783 367 0.0000 3.021688 82.2243 368 0.0000 3.036432 82.6255 369 0.0000 3.048388 82.9509 370 0.0000 3.059319 83.2483 371 0.0000 3.077994 83.7565 372 0.0000 3.081545 83.8531 373 0.0000 3.093029 84.1656 374 0.0000 3.103914 84.4618 375 0.0000 3.108851 84.5961 376 0.0000 3.113866 84.7326 377 0.0000 3.120260 84.9066 378 0.0000 3.133187 85.2583 379 0.0000 3.133713 85.2727 380 0.0000 3.154264 85.8319 381 0.0000 3.162611 86.0590 382 0.0000 3.173730 86.3616 383 0.0000 3.183289 86.6217 384 0.0000 3.186317 86.7041 385 0.0000 3.195727 86.9602 386 0.0000 3.206889 87.2639 387 0.0000 3.213494 87.4436 388 0.0000 3.216303 87.5200 389 0.0000 3.222329 87.6840 390 0.0000 3.238736 88.1305 391 0.0000 3.244557 88.2889 392 0.0000 3.248371 88.3927 393 0.0000 3.262614 88.7802 394 0.0000 3.272135 89.0393 395 0.0000 3.279821 89.2485 396 0.0000 3.284782 89.3835 397 0.0000 3.302070 89.8539 398 0.0000 3.306093 89.9634 399 0.0000 3.319469 90.3273 400 0.0000 3.321116 90.3722 401 0.0000 3.337067 90.8062 402 0.0000 3.343091 90.9701 403 0.0000 3.347197 91.0819 404 0.0000 3.355584 91.3101 405 0.0000 3.368124 91.6513 406 0.0000 3.379018 91.9478 407 0.0000 3.380066 91.9763 408 0.0000 3.389712 92.2388 409 0.0000 3.398255 92.4712 410 0.0000 3.405784 92.6761 411 0.0000 3.417168 92.9859 412 0.0000 3.419641 93.0532 413 0.0000 3.447012 93.7980 414 0.0000 3.455072 94.0173 415 0.0000 3.457643 94.0872 416 0.0000 3.466668 94.3328 417 0.0000 3.473896 94.5295 418 0.0000 3.491254 95.0018 419 0.0000 3.495971 95.1302 420 0.0000 3.510927 95.5372 421 0.0000 3.518952 95.7556 422 0.0000 3.521548 95.8262 423 0.0000 3.528363 96.0116 424 0.0000 3.534140 96.1688 425 0.0000 3.543559 96.4252 426 0.0000 3.571853 97.1951 427 0.0000 3.575511 97.2946 428 0.0000 3.584491 97.5390 429 0.0000 3.619179 98.4829 430 0.0000 3.624727 98.6338 431 0.0000 3.639880 99.0462 432 0.0000 3.649351 99.3039 433 0.0000 3.672402 99.9311 434 0.0000 3.676363 100.0389 435 0.0000 3.709714 100.9464 436 0.0000 3.728236 101.4505 437 0.0000 3.763441 102.4084 438 0.0000 3.777988 102.8043 439 0.0000 3.790080 103.1333 440 0.0000 3.796282 103.3021 441 0.0000 3.832811 104.2961 442 0.0000 3.852746 104.8386 443 0.0000 3.853726 104.8652 444 0.0000 3.869032 105.2817 445 0.0000 3.893961 105.9601 446 0.0000 3.898612 106.0866 447 0.0000 3.905271 106.2678 448 0.0000 3.911287 106.4315 449 0.0000 3.929200 106.9190 450 0.0000 3.944700 107.3407 451 0.0000 3.965689 107.9119 452 0.0000 3.994676 108.7007 453 0.0000 4.026219 109.5590 454 0.0000 4.038354 109.8892 455 0.0000 4.055627 110.3592 456 0.0000 4.062673 110.5510 457 0.0000 4.072542 110.8195 458 0.0000 4.087122 111.2162 459 0.0000 4.106273 111.7374 460 0.0000 4.122404 112.1763 461 0.0000 4.127651 112.3191 462 0.0000 4.155057 113.0649 463 0.0000 4.160438 113.2113 464 0.0000 4.170107 113.4744 465 0.0000 4.189617 114.0053 466 0.0000 4.196930 114.2043 467 0.0000 4.212910 114.6391 468 0.0000 4.222149 114.8905 469 0.0000 4.239296 115.3571 470 0.0000 4.249373 115.6313 471 0.0000 4.258753 115.8866 472 0.0000 4.265993 116.0836 473 0.0000 4.279743 116.4577 474 0.0000 4.291246 116.7707 475 0.0000 4.299465 116.9944 476 0.0000 4.301253 117.0430 477 0.0000 4.328455 117.7832 478 0.0000 4.333878 117.9308 479 0.0000 4.349249 118.3491 480 0.0000 4.361043 118.6700 481 0.0000 4.396923 119.6464 482 0.0000 4.424765 120.4040 483 0.0000 4.454478 121.2125 484 0.0000 4.491877 122.2302 485 0.0000 4.538815 123.5074 486 0.0000 4.547605 123.7466 487 0.0000 4.573114 124.4408 488 0.0000 4.595873 125.0601 489 0.0000 4.615271 125.5879 490 0.0000 4.662199 126.8649 491 0.0000 4.665773 126.9622 492 0.0000 4.700732 127.9134 493 0.0000 4.719294 128.4185 494 0.0000 4.732305 128.7726 495 0.0000 4.759205 129.5046 496 0.0000 4.777653 130.0065 497 0.0000 4.779902 130.0677 498 0.0000 4.848148 131.9248 499 0.0000 4.890349 133.0732 500 0.0000 4.908701 133.5726 501 0.0000 4.927169 134.0751 502 0.0000 4.960415 134.9798 503 0.0000 4.968857 135.2095 504 0.0000 4.984466 135.6342 505 0.0000 5.070370 137.9718 506 0.0000 5.074081 138.0728 507 0.0000 5.108999 139.0229 508 0.0000 5.141368 139.9037 509 0.0000 5.167351 140.6108 510 0.0000 5.215927 141.9326 511 0.0000 5.236533 142.4933 512 0.0000 5.253099 142.9441 513 0.0000 5.265081 143.2701 514 0.0000 5.280714 143.6955 515 0.0000 5.328789 145.0037 516 0.0000 5.359427 145.8374 517 0.0000 5.446661 148.2112 518 0.0000 5.457763 148.5133 519 0.0000 5.496653 149.5715 520 0.0000 5.510369 149.9448 521 0.0000 5.541805 150.8002 522 0.0000 5.628761 153.1664 523 0.0000 5.718299 155.6028 524 0.0000 5.823569 158.4674 525 0.0000 5.913489 160.9142 526 0.0000 5.947124 161.8295 527 0.0000 6.134065 166.9164 528 0.0000 22.018920 599.1653 529 0.0000 22.186617 603.7285 530 0.0000 22.347761 608.1135 531 0.0000 22.541413 613.3830 532 0.0000 22.602501 615.0453 533 0.0000 22.650814 616.3600 534 0.0000 22.667495 616.8139 535 0.0000 22.721218 618.2758 536 0.0000 22.824466 621.0853 537 0.0000 22.862291 622.1146 538 0.0000 22.896546 623.0467 539 0.0000 22.910828 623.4353 540 0.0000 23.372706 636.0037 541 0.0000 23.376699 636.1123 542 0.0000 32.939734 896.3357 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.138359 0.000000 1 C : -0.236520 0.000000 2 H : 0.116458 0.000000 3 C : 0.060088 0.000000 4 C : 0.065039 0.000000 5 C : 0.145465 0.000000 6 C : -0.329893 0.000000 7 C : -0.120781 0.000000 8 C : -0.148840 0.000000 9 C : -0.253150 0.000000 10 C : -0.257424 0.000000 11 C : -0.142629 0.000000 12 C : -0.129472 0.000000 13 C : -0.314813 0.000000 14 C : 0.109031 0.000000 15 H : 0.142702 0.000000 16 H : 0.132450 0.000000 17 H : 0.125184 0.000000 18 H : 0.143190 0.000000 19 H : 0.131081 0.000000 20 H : 0.135370 0.000000 21 H : 0.140875 0.000000 22 H : 0.126579 0.000000 23 N : 0.116471 0.000000 24 C : -0.365985 0.000000 25 H : 0.168241 0.000000 26 H : 0.158147 0.000000 27 H : 0.144777 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.840110 s : 0.840110 pz : 0.005455 p : 0.021531 px : 0.004343 py : 0.011734 1 C s : 3.161591 s : 3.161591 pz : 1.022828 p : 2.975874 px : 0.916147 py : 1.036900 dz2 : 0.019996 d : 0.093513 dxz : 0.019543 dyz : 0.010061 dx2y2 : 0.028084 dxy : 0.015829 f0 : 0.001120 f : 0.005541 f+1 : 0.000538 f-1 : 0.000246 f+2 : 0.000575 f-2 : 0.000596 f+3 : 0.001404 f-3 : 0.001062 2 H s : 0.861984 s : 0.861984 pz : 0.012341 p : 0.021558 px : 0.004454 py : 0.004764 3 C s : 3.292474 s : 3.292474 pz : 0.937606 p : 2.496507 px : 0.791734 py : 0.767167 dz2 : 0.012720 d : 0.141079 dxz : 0.020872 dyz : 0.024442 dx2y2 : 0.042124 dxy : 0.040921 f0 : 0.001305 f : 0.009852 f+1 : 0.001174 f-1 : 0.000702 f+2 : 0.001286 f-2 : 0.000922 f+3 : 0.003159 f-3 : 0.001304 4 C s : 3.296689 s : 3.296689 pz : 0.933796 p : 2.485019 px : 0.766865 py : 0.784358 dz2 : 0.013295 d : 0.143350 dxz : 0.020887 dyz : 0.024924 dx2y2 : 0.042127 dxy : 0.042117 f0 : 0.001285 f : 0.009903 f+1 : 0.001186 f-1 : 0.000717 f+2 : 0.001252 f-2 : 0.000975 f+3 : 0.003162 f-3 : 0.001326 5 C s : 3.019371 s : 3.019371 pz : 0.949723 p : 2.658919 px : 0.831297 py : 0.877900 dz2 : 0.009813 d : 0.163885 dxz : 0.037152 dyz : 0.029035 dx2y2 : 0.039695 dxy : 0.048190 f0 : 0.001646 f : 0.012360 f+1 : 0.001384 f-1 : 0.000863 f+2 : 0.001431 f-2 : 0.001653 f+3 : 0.003613 f-3 : 0.001769 6 C s : 3.333540 s : 3.333540 pz : 1.008943 p : 2.897462 px : 0.928661 py : 0.959858 dz2 : 0.009934 d : 0.091516 dxz : 0.020848 dyz : 0.006513 dx2y2 : 0.034802 dxy : 0.019418 f0 : 0.001000 f : 0.007376 f+1 : 0.001165 f-1 : 0.000789 f+2 : 0.000483 f-2 : 0.001018 f+3 : 0.001846 f-3 : 0.001075 7 C s : 3.115766 s : 3.115766 pz : 0.967556 p : 2.902146 px : 0.974781 py : 0.959809 dz2 : 0.005489 d : 0.095561 dxz : 0.009175 dyz : 0.022525 dx2y2 : 0.028892 dxy : 0.029480 f0 : 0.001241 f : 0.007307 f+1 : 0.000895 f-1 : 0.000593 f+2 : 0.000990 f-2 : 0.000658 f+3 : 0.002032 f-3 : 0.000898 8 C s : 3.167001 s : 3.167001 pz : 0.987457 p : 2.878685 px : 0.943870 py : 0.947359 dz2 : 0.006179 d : 0.095902 dxz : 0.010854 dyz : 0.018202 dx2y2 : 0.023503 dxy : 0.037164 f0 : 0.001240 f : 0.007251 f+1 : 0.000957 f-1 : 0.000511 f+2 : 0.001124 f-2 : 0.000450 f+3 : 0.002090 f-3 : 0.000879 9 C s : 3.278343 s : 3.278343 pz : 0.995530 p : 2.868257 px : 0.934010 py : 0.938716 dz2 : 0.009419 d : 0.099138 dxz : 0.022335 dyz : 0.005976 dx2y2 : 0.042219 dxy : 0.019189 f0 : 0.000964 f : 0.007412 f+1 : 0.001086 f-1 : 0.000820 f+2 : 0.000475 f-2 : 0.001057 f+3 : 0.001997 f-3 : 0.001014 10 C s : 3.276445 s : 3.276445 pz : 0.994509 p : 2.874639 px : 0.937807 py : 0.942323 dz2 : 0.009394 d : 0.098950 dxz : 0.022690 dyz : 0.005863 dx2y2 : 0.042435 dxy : 0.018568 f0 : 0.000973 f : 0.007389 f+1 : 0.001099 f-1 : 0.000803 f+2 : 0.000471 f-2 : 0.001076 f+3 : 0.001910 f-3 : 0.001060 11 C s : 3.124088 s : 3.124088 pz : 0.989013 p : 2.916217 px : 0.969038 py : 0.958166 dz2 : 0.005404 d : 0.095054 dxz : 0.008966 dyz : 0.020295 dx2y2 : 0.030246 dxy : 0.030144 f0 : 0.001257 f : 0.007270 f+1 : 0.000879 f-1 : 0.000604 f+2 : 0.000971 f-2 : 0.000622 f+3 : 0.002047 f-3 : 0.000890 12 C s : 3.158009 s : 3.158009 pz : 0.970480 p : 2.867080 px : 0.943848 py : 0.952752 dz2 : 0.006118 d : 0.097055 dxz : 0.011726 dyz : 0.019764 dx2y2 : 0.022476 dxy : 0.036971 f0 : 0.001237 f : 0.007328 f+1 : 0.000971 f-1 : 0.000506 f+2 : 0.001167 f-2 : 0.000460 f+3 : 0.002106 f-3 : 0.000881 13 C s : 3.350432 s : 3.350432 pz : 1.010108 p : 2.863965 px : 0.906088 py : 0.947769 dz2 : 0.009820 d : 0.093040 dxz : 0.020770 dyz : 0.006665 dx2y2 : 0.035067 dxy : 0.020718 f0 : 0.001011 f : 0.007375 f+1 : 0.001120 f-1 : 0.000802 f+2 : 0.000452 f-2 : 0.001019 f+3 : 0.001949 f-3 : 0.001022 14 C s : 3.016574 s : 3.016574 pz : 0.959056 p : 2.697191 px : 0.827894 py : 0.910242 dz2 : 0.009242 d : 0.164848 dxz : 0.038516 dyz : 0.026951 dx2y2 : 0.043902 dxy : 0.046237 f0 : 0.001669 f : 0.012355 f+1 : 0.001397 f-1 : 0.000791 f+2 : 0.001781 f-2 : 0.001295 f+3 : 0.003626 f-3 : 0.001797 15 H s : 0.834668 s : 0.834668 pz : 0.005119 p : 0.022630 px : 0.004059 py : 0.013452 16 H s : 0.845455 s : 0.845455 pz : 0.005372 p : 0.022095 px : 0.011170 py : 0.005553 17 H s : 0.852849 s : 0.852849 pz : 0.005544 p : 0.021967 px : 0.009522 py : 0.006901 18 H s : 0.835372 s : 0.835372 pz : 0.004847 p : 0.021438 px : 0.003817 py : 0.012774 19 H s : 0.847057 s : 0.847057 pz : 0.005294 p : 0.021862 px : 0.009589 py : 0.006979 20 H s : 0.842239 s : 0.842239 pz : 0.005172 p : 0.022391 px : 0.004052 py : 0.013167 21 H s : 0.837577 s : 0.837577 pz : 0.004847 p : 0.021548 px : 0.003848 py : 0.012853 22 H s : 0.851212 s : 0.851212 pz : 0.005620 p : 0.022209 px : 0.011082 py : 0.005507 23 N s : 3.346782 s : 3.346782 pz : 1.525363 p : 3.446376 px : 0.913510 py : 1.007503 dz2 : 0.006919 d : 0.085998 dxz : 0.014612 dyz : 0.012785 dx2y2 : 0.025145 dxy : 0.026537 f0 : 0.000675 f : 0.004374 f+1 : 0.000585 f-1 : 0.000585 f+2 : 0.000443 f-2 : 0.000478 f+3 : 0.000975 f-3 : 0.000633 24 C s : 3.254293 s : 3.254293 pz : 1.073178 p : 3.016780 px : 1.124889 py : 0.818713 dz2 : 0.010401 d : 0.088829 dxz : 0.011343 dyz : 0.032804 dx2y2 : 0.014857 dxy : 0.019423 f0 : 0.000494 f : 0.006083 f+1 : 0.000559 f-1 : 0.001213 f+2 : 0.001437 f-2 : 0.000313 f+3 : 0.000929 f-3 : 0.001139 25 H s : 0.810402 s : 0.810402 pz : 0.005488 p : 0.021357 px : 0.010232 py : 0.005637 26 H s : 0.821794 s : 0.821794 pz : 0.009244 p : 0.020060 px : 0.007368 py : 0.003448 27 H s : 0.835128 s : 0.835128 pz : 0.008582 p : 0.020095 px : 0.005568 py : 0.005946 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 23 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.161383 0.000000 1 C : -0.163010 0.000000 2 H : 0.166355 0.000000 3 C : -0.121608 0.000000 4 C : -0.123024 0.000000 5 C : -0.138139 0.000000 6 C : -0.138751 0.000000 7 C : -0.157743 0.000000 8 C : -0.169755 0.000000 9 C : -0.125680 0.000000 10 C : -0.125781 0.000000 11 C : -0.171121 0.000000 12 C : -0.157769 0.000000 13 C : -0.139490 0.000000 14 C : -0.137400 0.000000 15 H : 0.159402 0.000000 16 H : 0.152719 0.000000 17 H : 0.150364 0.000000 18 H : 0.157810 0.000000 19 H : 0.152973 0.000000 20 H : 0.157884 0.000000 21 H : 0.157962 0.000000 22 H : 0.150015 0.000000 23 N : 0.213981 0.000000 24 C : -0.303288 0.000000 25 H : 0.135123 0.000000 26 H : 0.132005 0.000000 27 H : 0.124583 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.778960 s : 0.778960 pz : 0.016915 p : 0.059657 px : 0.011603 py : 0.031139 1 C s : 2.745422 s : 2.745422 pz : 1.018371 p : 2.994430 px : 0.978435 py : 0.997623 dz2 : 0.090406 d : 0.383571 dxz : 0.063034 dyz : 0.040021 dx2y2 : 0.110792 dxy : 0.079318 f0 : 0.006018 f : 0.039588 f+1 : 0.004043 f-1 : 0.001600 f+2 : 0.006191 f-2 : 0.006234 f+3 : 0.008528 f-3 : 0.006974 2 H s : 0.773791 s : 0.773791 pz : 0.034307 p : 0.059855 px : 0.012480 py : 0.013067 3 C s : 2.697720 s : 2.697720 pz : 0.868813 p : 2.845930 px : 0.966637 py : 1.010480 dz2 : 0.047272 d : 0.519632 dxz : 0.071740 dyz : 0.082943 dx2y2 : 0.161153 dxy : 0.156523 f0 : 0.004180 f : 0.058326 f+1 : 0.005022 f-1 : 0.004988 f+2 : 0.008183 f-2 : 0.006495 f+3 : 0.019671 f-3 : 0.009787 4 C s : 2.697559 s : 2.697559 pz : 0.871535 p : 2.847788 px : 0.975330 py : 1.000923 dz2 : 0.047811 d : 0.519352 dxz : 0.072025 dyz : 0.082518 dx2y2 : 0.157520 dxy : 0.159478 f0 : 0.004192 f : 0.058325 f+1 : 0.005035 f-1 : 0.005019 f+2 : 0.008435 f-2 : 0.006283 f+3 : 0.019724 f-3 : 0.009637 5 C s : 2.696828 s : 2.696828 pz : 0.874075 p : 2.777685 px : 0.919084 py : 0.984526 dz2 : 0.050316 d : 0.592693 dxz : 0.106499 dyz : 0.090872 dx2y2 : 0.156371 dxy : 0.188635 f0 : 0.004797 f : 0.070934 f+1 : 0.005958 f-1 : 0.005482 f+2 : 0.009509 f-2 : 0.010518 f+3 : 0.022481 f-3 : 0.012188 6 C s : 2.755140 s : 2.755140 pz : 0.928288 p : 2.957601 px : 1.036518 py : 0.992796 dz2 : 0.037500 d : 0.382435 dxz : 0.076848 dyz : 0.020017 dx2y2 : 0.152189 dxy : 0.095882 f0 : 0.003228 f : 0.043574 f+1 : 0.004485 f-1 : 0.003752 f+2 : 0.003405 f-2 : 0.007519 f+3 : 0.012932 f-3 : 0.008254 7 C s : 2.762884 s : 2.762884 pz : 0.899104 p : 2.951688 px : 0.994648 py : 1.057936 dz2 : 0.028067 d : 0.398841 dxz : 0.030646 dyz : 0.079371 dx2y2 : 0.122358 dxy : 0.138399 f0 : 0.003488 f : 0.044330 f+1 : 0.003220 f-1 : 0.004234 f+2 : 0.006209 f-2 : 0.004429 f+3 : 0.014565 f-3 : 0.008185 8 C s : 2.762371 s : 2.762371 pz : 0.916033 p : 2.969062 px : 1.009590 py : 1.043439 dz2 : 0.028261 d : 0.394224 dxz : 0.039302 dyz : 0.065423 dx2y2 : 0.106179 dxy : 0.155058 f0 : 0.003535 f : 0.044099 f+1 : 0.003669 f-1 : 0.003787 f+2 : 0.007614 f-2 : 0.002774 f+3 : 0.014762 f-3 : 0.007958 9 C s : 2.756626 s : 2.756626 pz : 0.904769 p : 2.932176 px : 1.040360 py : 0.987048 dz2 : 0.037482 d : 0.393214 dxz : 0.081640 dyz : 0.018894 dx2y2 : 0.156522 dxy : 0.098676 f0 : 0.003021 f : 0.043664 f+1 : 0.004227 f-1 : 0.003813 f+2 : 0.003298 f-2 : 0.007719 f+3 : 0.013518 f-3 : 0.008067 10 C s : 2.756574 s : 2.756574 pz : 0.904081 p : 2.931739 px : 1.036945 py : 0.990714 dz2 : 0.037629 d : 0.393769 dxz : 0.082009 dyz : 0.018939 dx2y2 : 0.158236 dxy : 0.096957 f0 : 0.003031 f : 0.043698 f+1 : 0.004222 f-1 : 0.003811 f+2 : 0.003242 f-2 : 0.007800 f+3 : 0.013370 f-3 : 0.008222 11 C s : 2.761863 s : 2.761863 pz : 0.917143 p : 2.970687 px : 0.997721 py : 1.055823 dz2 : 0.027512 d : 0.394468 dxz : 0.031370 dyz : 0.074039 dx2y2 : 0.123872 dxy : 0.137674 f0 : 0.003553 f : 0.044103 f+1 : 0.003152 f-1 : 0.004277 f+2 : 0.006042 f-2 : 0.004305 f+3 : 0.014585 f-3 : 0.008189 12 C s : 2.763364 s : 2.763364 pz : 0.898815 p : 2.951087 px : 1.006321 py : 1.045951 dz2 : 0.028881 d : 0.398965 dxz : 0.039556 dyz : 0.069719 dx2y2 : 0.105349 dxy : 0.155460 f0 : 0.003459 f : 0.044353 f+1 : 0.003733 f-1 : 0.003745 f+2 : 0.007871 f-2 : 0.002809 f+3 : 0.014792 f-3 : 0.007946 13 C s : 2.755933 s : 2.755933 pz : 0.928452 p : 2.957579 px : 1.040400 py : 0.988728 dz2 : 0.036969 d : 0.382444 dxz : 0.076481 dyz : 0.020158 dx2y2 : 0.147755 dxy : 0.101082 f0 : 0.003218 f : 0.043534 f+1 : 0.004469 f-1 : 0.003742 f+2 : 0.003262 f-2 : 0.007594 f+3 : 0.013104 f-3 : 0.008143 14 C s : 2.698428 s : 2.698428 pz : 0.872672 p : 2.775764 px : 0.887409 py : 1.015682 dz2 : 0.049189 d : 0.592726 dxz : 0.112517 dyz : 0.085320 dx2y2 : 0.168727 dxy : 0.176973 f0 : 0.004727 f : 0.070483 f+1 : 0.006110 f-1 : 0.005193 f+2 : 0.011021 f-2 : 0.008822 f+3 : 0.022047 f-3 : 0.012563 15 H s : 0.778428 s : 0.778428 pz : 0.014348 p : 0.062170 px : 0.011583 py : 0.036238 16 H s : 0.787003 s : 0.787003 pz : 0.014869 p : 0.060278 px : 0.029903 py : 0.015506 17 H s : 0.788984 s : 0.788984 pz : 0.015376 p : 0.060651 px : 0.026078 py : 0.019197 18 H s : 0.781927 s : 0.781927 pz : 0.013591 p : 0.060263 px : 0.011105 py : 0.035567 19 H s : 0.786702 s : 0.786702 pz : 0.014707 p : 0.060324 px : 0.026208 py : 0.019409 20 H s : 0.780023 s : 0.780023 pz : 0.014452 p : 0.062093 px : 0.011622 py : 0.036018 21 H s : 0.781803 s : 0.781803 pz : 0.013570 p : 0.060235 px : 0.011065 py : 0.035599 22 H s : 0.789367 s : 0.789367 pz : 0.015533 p : 0.060617 px : 0.029713 py : 0.015371 23 N s : 2.893122 s : 2.893122 pz : 1.384522 p : 3.608150 px : 1.089783 py : 1.133845 dz2 : 0.019566 d : 0.267954 dxz : 0.040218 dyz : 0.037347 dx2y2 : 0.083437 dxy : 0.087385 f0 : 0.001816 f : 0.016793 f+1 : 0.001776 f-1 : 0.001819 f+2 : 0.001848 f-2 : 0.002304 f+3 : 0.005053 f-3 : 0.002177 24 C s : 2.845891 s : 2.845891 pz : 1.085888 p : 3.096911 px : 1.103203 py : 0.907820 dz2 : 0.037987 d : 0.322438 dxz : 0.045624 dyz : 0.105338 dx2y2 : 0.067067 dxy : 0.066422 f0 : 0.003828 f : 0.038048 f+1 : 0.002437 f-1 : 0.008189 f+2 : 0.007377 f-2 : 0.002224 f+3 : 0.006419 f-3 : 0.007574 25 H s : 0.802223 s : 0.802223 pz : 0.015521 p : 0.062654 px : 0.032175 py : 0.014958 26 H s : 0.807546 s : 0.807546 pz : 0.028577 p : 0.060449 px : 0.022364 py : 0.009509 27 H s : 0.814091 s : 0.814091 pz : 0.027709 p : 0.061326 px : 0.017008 py : 0.016610 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 23 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8616 1.0000 0.1384 0.9691 0.9691 -0.0000 1 C 6.2365 6.0000 -0.2365 3.9067 3.9067 -0.0000 2 H 0.8835 1.0000 0.1165 0.9574 0.9574 -0.0000 3 C 5.9399 6.0000 0.0601 3.7572 3.7572 0.0000 4 C 5.9350 6.0000 0.0650 3.7406 3.7406 -0.0000 5 C 5.8545 6.0000 0.1455 3.8011 3.8011 -0.0000 6 C 6.3299 6.0000 -0.3299 3.9570 3.9570 -0.0000 7 C 6.1208 6.0000 -0.1208 3.9133 3.9133 -0.0000 8 C 6.1488 6.0000 -0.1488 3.9324 3.9324 0.0000 9 C 6.2531 6.0000 -0.2531 3.8833 3.8833 -0.0000 10 C 6.2574 6.0000 -0.2574 3.9211 3.9211 -0.0000 11 C 6.1426 6.0000 -0.1426 3.9083 3.9083 0.0000 12 C 6.1295 6.0000 -0.1295 3.9270 3.9270 0.0000 13 C 6.3148 6.0000 -0.3148 3.9121 3.9121 0.0000 14 C 5.8910 6.0000 0.1090 3.8411 3.8411 -0.0000 15 H 0.8573 1.0000 0.1427 0.9748 0.9748 -0.0000 16 H 0.8675 1.0000 0.1325 0.9603 0.9603 -0.0000 17 H 0.8748 1.0000 0.1252 0.9621 0.9621 0.0000 18 H 0.8568 1.0000 0.1432 0.9588 0.9588 -0.0000 19 H 0.8689 1.0000 0.1311 0.9619 0.9619 -0.0000 20 H 0.8646 1.0000 0.1354 0.9800 0.9800 0.0000 21 H 0.8591 1.0000 0.1409 0.9596 0.9596 -0.0000 22 H 0.8734 1.0000 0.1266 0.9599 0.9599 0.0000 23 N 6.8835 7.0000 0.1165 3.2013 3.2013 0.0000 24 C 6.3660 6.0000 -0.3660 3.8965 3.8965 -0.0000 25 H 0.8318 1.0000 0.1682 0.9592 0.9592 -0.0000 26 H 0.8419 1.0000 0.1581 0.9568 0.9568 -0.0000 27 H 0.8552 1.0000 0.1448 0.9581 0.9581 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9504 B( 1-C , 2-H ) : 0.9043 B( 1-C , 3-C ) : 0.9989 B( 1-C , 4-C ) : 0.9842 B( 3-C , 5-C ) : 1.3098 B( 3-C , 9-C ) : 1.3127 B( 4-C , 10-C ) : 1.3292 B( 4-C , 14-C ) : 1.3084 B( 5-C , 6-C ) : 1.3251 B( 5-C , 23-N ) : 1.1102 B( 6-C , 7-C ) : 1.4218 B( 6-C , 15-H ) : 0.9882 B( 7-C , 8-C ) : 1.4005 B( 7-C , 16-H ) : 0.9551 B( 8-C , 9-C ) : 1.4045 B( 8-C , 17-H ) : 0.9780 B( 9-C , 18-H ) : 1.0013 B( 10-C , 11-C ) : 1.4073 B( 10-C , 21-H ) : 1.0034 B( 11-C , 12-C ) : 1.3935 B( 11-C , 22-H ) : 0.9661 B( 12-C , 13-C ) : 1.4135 B( 12-C , 19-H ) : 0.9711 B( 13-C , 14-C ) : 1.3166 B( 13-C , 20-H ) : 0.9957 B( 14-C , 23-N ) : 1.1264 B( 23-N , 24-C ) : 0.9581 B( 24-C , 25-H ) : 0.9449 B( 24-C , 26-H ) : 0.9562 B( 24-C , 27-H ) : 0.9482 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 7 sec Total time .... 127.218 sec Sum of individual times .... 125.840 sec ( 98.9%) Fock matrix formation .... 121.293 sec ( 95.3%) Split-RI-J .... 10.550 sec ( 8.7% of F) Chain of spheres X .... 94.914 sec ( 78.3% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 7.218 sec ( 6.0% of F) Basis function eval. .... 0.937 sec ( 13.0% of XC) Density eval. .... 2.172 sec ( 30.1% of XC) XC-Functional eval. .... 0.062 sec ( 0.9% of XC) XC-Potential eval. .... 3.655 sec ( 50.6% of XC) Diagonalization .... 1.174 sec ( 0.9%) Density matrix formation .... 0.078 sec ( 0.1%) Population analysis .... 0.149 sec ( 0.1%) Initial guess .... 0.605 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 .... 0.926 sec ( 0.7%) Grid generation .... 1.615 sec ( 1.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.972679309935 ------------------------- -------------------- ************************************************************ * 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 : -0.000009864 -0.000375492 -0.000136043 2 C : -0.000079242 -0.000626698 0.002777431 3 H : -0.000074294 -0.000149810 0.000423169 4 C : 0.003474823 0.006705625 -0.001015212 5 C : -0.002567708 0.006722338 -0.001005919 6 C : 0.034562715 -0.019694078 0.000588285 7 C : -0.002207470 -0.009094152 0.002906349 8 C : 0.002616311 0.002832056 0.002420135 9 C : -0.003545059 0.000238351 -0.001302019 10 C : 0.002209687 -0.004625602 0.000326612 11 C : -0.002623885 -0.004254533 0.000309405 12 C : 0.003550212 0.000243324 -0.001212999 13 C : -0.002409533 0.002971410 0.002738438 14 C : 0.000670100 -0.008550752 0.002198811 15 C : -0.037970591 -0.014943258 -0.000110257 16 H : -0.000943086 0.002153459 -0.000815771 17 H : 0.000592052 -0.000554017 0.000256272 18 H : 0.000037629 -0.000135933 0.000180163 19 H : 0.000693783 -0.000439195 0.000388380 20 H : -0.000696196 -0.000423483 0.000221511 21 H : 0.001290606 0.001955319 -0.001503365 22 H : -0.000779931 -0.000266938 0.000420322 23 H : -0.000114211 -0.000084227 0.000104788 24 N : 0.007676532 0.022885672 0.000421729 25 C : -0.004799538 0.004571042 0.000187887 26 H : -0.005350438 0.010746239 -0.006653823 27 H : 0.002334381 0.000305032 -0.011571038 28 H : 0.004086446 0.001829814 0.009367489 Difference to translation invariance: : -0.0003757684 -0.0000584858 0.0009107305 Norm of the cartesian gradient ... 0.0688766136 RMS gradient ... 0.0075150546 MAX gradient ... 0.0379705915 ------- TIMINGS ------- Total SCF gradient time ... 24.440 sec One electron gradient .... 0.281 sec ( 1.1%) Prescreening matrices .... 0.262 sec ( 1.1%) RI-J Coulomb gradient .... 2.284 sec ( 9.3%) COSX gradient .... 13.042 sec ( 53.4%) XC gradient .... 5.687 sec ( 23.3%) CPCM gradient .... 2.037 sec ( 8.3%) A-Matrix (El+Nuc) .... 0.027 sec ( 0.1%) Potential .... 2.010 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 .... -594.972679310 Eh Current gradient norm .... 0.068876614 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 .... 0.967958407 Lowest eigenvalues of augmented Hessian: -0.011842422 0.015817211 0.016230248 0.017325066 0.020085088 Length of the computed step .... 0.259422899 The final length of the internal step .... 0.259422899 Converting the step to cartesian space: Initial RMS(Int)= 0.0208373487 Transforming coordinates: Iter 0: RMS(Cart)= 0.0634737125 RMS(Int)= 0.8718640090 Iter 1: RMS(Cart)= 0.0011817599 RMS(Int)= 0.0005025713 Iter 2: RMS(Cart)= 0.0000332027 RMS(Int)= 0.0000141614 Iter 3: RMS(Cart)= 0.0000012715 RMS(Int)= 0.0000007158 Iter 4: RMS(Cart)= 0.0000000390 RMS(Int)= 0.0000000261 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0053826049 0.0001000000 NO MAX gradient 0.0390927255 0.0003000000 NO RMS step 0.0208373487 0.0020000000 NO MAX step 0.0892131535 0.0040000000 NO ........................................................ Max(Bonds) 0.0472 Max(Angles) 2.10 Max(Dihed) 4.06 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0914 0.000289 -0.0004 1.0910 2. B(H 2,C 1) 1.0998 -0.000386 0.0006 1.1004 3. B(C 3,C 1) 1.4971 0.005388 -0.0051 1.4920 4. B(C 4,C 1) 1.4967 0.005360 -0.0050 1.4917 5. B(C 5,C 3) 1.3938 -0.001834 0.0014 1.3952 6. B(C 6,C 5) 1.3893 -0.002462 0.0020 1.3912 7. B(C 7,C 6) 1.3845 0.000586 -0.0005 1.3840 8. B(C 8,C 7) 1.3864 0.000543 -0.0004 1.3861 9. B(C 9,C 8) 1.3847 -0.001483 0.0013 1.3860 10. B(C 9,C 3) 1.3891 0.003523 -0.0029 1.3862 11. B(C 10,C 4) 1.3893 0.003227 -0.0027 1.3867 12. B(C 11,C 10) 1.3844 -0.000961 0.0008 1.3853 13. B(C 12,C 11) 1.3865 0.000323 -0.0002 1.3862 14. B(C 13,C 12) 1.3847 0.000722 -0.0006 1.3841 15. B(C 14,C 4) 1.3937 -0.002042 0.0017 1.3955 16. B(C 14,C 13) 1.3891 -0.002567 0.0021 1.3911 17. B(H 15,C 6) 1.0858 0.002062 -0.0029 1.0829 18. B(H 16,C 7) 1.0841 0.000352 -0.0005 1.0836 19. B(H 17,C 8) 1.0840 0.000151 -0.0002 1.0838 20. B(H 18,C 9) 1.0856 0.000363 -0.0005 1.0851 21. B(H 19,C 12) 1.0840 0.000331 -0.0005 1.0835 22. B(H 20,C 13) 1.0856 0.002079 -0.0029 1.0827 23. B(H 21,C 10) 1.0858 0.000341 -0.0005 1.0853 24. B(H 22,C 11) 1.0841 0.000141 -0.0002 1.0839 25. B(N 23,C 14) 1.4552 0.039093 -0.0472 1.4079 26. B(N 23,C 5) 1.4506 0.038762 -0.0461 1.4045 27. B(C 24,N 23) 1.4618 0.018482 -0.0221 1.4397 28. B(H 25,C 24) 1.1038 0.011259 -0.0168 1.0870 29. B(H 26,C 24) 1.1107 0.010681 -0.0164 1.0944 30. B(H 27,C 24) 1.1095 0.009672 -0.0147 1.0947 31. A(H 0,C 1,H 2) 105.79 0.000649 0.28 106.07 32. A(H 0,C 1,C 3) 110.45 -0.003296 0.43 110.88 33. A(H 2,C 1,C 3) 108.50 -0.001209 0.12 108.62 34. A(H 0,C 1,C 4) 110.51 -0.003196 0.41 110.92 35. A(H 2,C 1,C 4) 108.38 -0.001313 0.13 108.52 36. A(C 3,C 1,C 4) 112.92 0.007959 -1.28 111.64 37. A(C 5,C 3,C 9) 119.46 0.000857 -0.20 119.26 38. A(C 1,C 3,C 9) 121.42 -0.004169 0.53 121.94 39. A(C 1,C 3,C 5) 119.12 0.003326 -0.34 118.78 40. A(C 1,C 4,C 14) 119.12 0.002883 -0.26 118.86 41. A(C 1,C 4,C 10) 121.44 -0.003431 0.41 121.85 42. A(C 10,C 4,C 14) 119.43 0.000564 -0.16 119.27 43. A(C 6,C 5,N 23) 121.51 0.004776 -0.41 121.10 44. A(C 3,C 5,N 23) 118.88 -0.003628 0.35 119.23 45. A(C 3,C 5,C 6) 119.43 -0.001259 0.30 119.73 46. A(C 7,C 6,H 15) 119.86 -0.000045 -0.01 119.86 47. A(C 5,C 6,H 15) 119.32 -0.002755 0.42 119.74 48. A(C 5,C 6,C 7) 120.81 0.002799 -0.41 120.40 49. A(C 8,C 7,H 16) 120.29 0.000378 -0.03 120.26 50. A(C 6,C 7,H 16) 119.95 0.001935 -0.28 119.68 51. A(C 6,C 7,C 8) 119.76 -0.002310 0.31 120.06 52. A(C 9,C 8,H 17) 120.01 -0.000690 0.09 120.11 53. A(C 7,C 8,H 17) 120.29 -0.000602 0.08 120.37 54. A(C 7,C 8,C 9) 119.70 0.001286 -0.17 119.53 55. A(C 8,C 9,H 18) 119.83 -0.000153 0.04 119.87 56. A(C 3,C 9,H 18) 119.34 0.001537 -0.23 119.11 57. A(C 3,C 9,C 8) 120.83 -0.001380 0.18 121.01 58. A(C 11,C 10,H 21) 119.87 -0.000080 0.03 119.90 59. A(C 4,C 10,H 21) 119.32 0.001598 -0.23 119.08 60. A(C 4,C 10,C 11) 120.81 -0.001516 0.20 121.02 61. A(C 12,C 11,H 22) 120.28 -0.000771 0.11 120.38 62. A(C 10,C 11,H 22) 119.96 -0.000820 0.11 120.07 63. A(C 10,C 11,C 12) 119.76 0.001588 -0.21 119.55 64. A(C 11,C 12,H 19) 120.28 0.000486 -0.05 120.23 65. A(C 11,C 12,C 13) 119.70 -0.002508 0.33 120.02 66. A(C 13,C 12,H 19) 120.02 0.002027 -0.29 119.73 67. A(C 12,C 13,C 14) 120.83 0.002520 -0.37 120.46 68. A(C 14,C 13,H 20) 119.34 -0.002786 0.42 119.76 69. A(C 12,C 13,H 20) 119.83 0.000265 -0.05 119.78 70. A(C 4,C 14,C 13) 119.46 -0.000636 0.20 119.66 71. A(C 13,C 14,N 23) 121.61 0.003696 -0.30 121.31 72. A(C 4,C 14,N 23) 118.73 -0.003142 0.29 119.02 73. A(C 14,N 23,C 24) 121.91 0.003565 -0.48 121.43 74. A(C 5,N 23,C 24) 119.29 0.003361 -0.45 118.84 75. A(C 5,N 23,C 14) 118.34 -0.006669 0.65 118.99 76. A(H 26,C 24,H 27) 109.89 0.003545 -0.56 109.32 77. A(H 25,C 24,H 27) 108.60 -0.001016 -0.15 108.45 78. A(N 23,C 24,H 27) 110.86 -0.006365 0.96 111.82 79. A(H 25,C 24,H 26) 104.48 -0.006145 1.40 105.88 80. A(N 23,C 24,H 26) 109.07 -0.001862 0.47 109.55 81. A(N 23,C 24,H 25) 113.72 0.011938 -2.10 111.62 82. D(C 5,C 3,C 1,H 2) 87.73 0.001177 -0.36 87.37 83. D(C 9,C 3,C 1,H 2) -91.41 0.000069 0.76 -90.66 84. D(C 9,C 3,C 1,H 0) 24.11 -0.001654 1.40 25.51 85. D(C 5,C 3,C 1,C 4) -32.43 -0.001382 0.20 -32.24 86. D(C 5,C 3,C 1,H 0) -156.74 -0.000546 0.28 -156.46 87. D(C 9,C 3,C 1,C 4) 148.42 -0.002490 1.32 149.74 88. D(C 10,C 4,C 1,H 0) -23.74 0.001568 -1.23 -24.96 89. D(C 14,C 4,C 1,C 3) 33.18 0.001518 -0.34 32.84 90. D(C 14,C 4,C 1,H 2) -87.05 -0.001089 0.22 -86.83 91. D(C 10,C 4,C 1,H 2) 91.76 -0.000153 -0.59 91.17 92. D(C 10,C 4,C 1,C 3) -148.01 0.002454 -1.16 -149.17 93. D(C 14,C 4,C 1,H 0) 157.45 0.000632 -0.42 157.04 94. D(C 6,C 5,C 3,C 9) -0.37 -0.001560 1.73 1.35 95. D(C 6,C 5,C 3,C 1) -179.53 -0.002602 2.82 -176.72 96. D(N 23,C 5,C 3,C 1) 5.19 -0.001320 -0.41 4.78 97. D(N 23,C 5,C 3,C 9) -175.65 -0.000278 -1.50 -177.15 98. D(H 15,C 6,C 5,N 23) -4.02 -0.001054 2.31 -1.71 99. D(H 15,C 6,C 5,C 3) -179.17 0.000682 -1.05 -180.21 100. D(C 7,C 6,C 5,N 23) 176.19 -0.000790 2.31 178.50 101. D(C 7,C 6,C 5,C 3) 1.05 0.000946 -1.05 0.00 102. D(H 16,C 7,C 6,H 15) -0.03 0.000111 0.08 0.05 103. D(H 16,C 7,C 6,C 5) 179.76 -0.000160 0.08 179.84 104. D(C 8,C 7,C 6,H 15) 179.49 0.000487 -0.24 179.25 105. D(C 8,C 7,C 6,C 5) -0.72 0.000217 -0.24 -0.96 106. D(H 17,C 8,C 7,H 16) -0.14 0.000266 -0.25 -0.40 107. D(H 17,C 8,C 7,C 6) -179.66 -0.000119 0.07 -179.59 108. D(C 9,C 8,C 7,H 16) 179.24 -0.000383 0.51 179.75 109. D(C 9,C 8,C 7,C 6) -0.28 -0.000768 0.84 0.56 110. D(H 18,C 9,C 3,C 1) -1.25 0.001206 -1.21 -2.45 111. D(C 8,C 9,C 3,C 5) -0.62 0.001079 -1.15 -1.78 112. D(C 8,C 9,C 3,C 1) 178.52 0.002212 -2.28 176.24 113. D(H 18,C 9,C 8,H 17) 0.10 0.000457 -0.45 -0.35 114. D(H 18,C 9,C 8,C 7) -179.28 0.001103 -1.21 -180.50 115. D(C 3,C 9,C 8,H 17) -179.66 -0.000558 0.63 -179.04 116. D(C 3,C 9,C 8,C 7) 0.95 0.000088 -0.13 0.82 117. D(H 18,C 9,C 3,C 5) 179.61 0.000073 -0.08 179.53 118. D(H 21,C 10,C 4,C 14) -179.13 -0.000009 -0.00 -179.14 119. D(H 21,C 10,C 4,C 1) 2.06 -0.000975 0.81 2.87 120. D(C 11,C 10,C 4,C 14) 1.05 -0.000918 0.90 1.96 121. D(C 11,C 10,C 4,C 1) -177.75 -0.001883 1.72 -176.03 122. D(H 22,C 11,C 10,H 21) -0.03 -0.000447 0.42 0.39 123. D(H 22,C 11,C 10,C 4) 179.78 0.000470 -0.49 179.29 124. D(C 12,C 11,C 10,H 21) 179.47 -0.000863 0.83 180.30 125. D(C 12,C 11,C 10,C 4) -0.72 0.000054 -0.08 -0.80 126. D(H 19,C 12,C 11,H 22) -0.13 -0.000299 0.29 0.17 127. D(H 19,C 12,C 11,C 10) -179.62 0.000119 -0.12 -179.74 128. D(C 13,C 12,C 11,H 22) 179.22 0.000234 -0.24 178.98 129. D(C 13,C 12,C 11,C 10) -0.28 0.000652 -0.65 -0.93 130. D(H 20,C 13,C 12,H 19) 0.04 -0.000274 0.14 0.19 131. D(H 20,C 13,C 12,C 11) -179.30 -0.000795 0.67 -178.63 132. D(C 14,C 13,C 12,H 19) -179.71 0.000103 0.01 -179.70 133. D(C 14,C 13,C 12,C 11) 0.94 -0.000418 0.54 1.48 134. D(N 23,C 14,C 13,H 20) 4.89 0.001142 -2.43 2.46 135. D(C 4,C 14,C 13,H 20) 179.64 -0.000095 0.16 179.80 136. D(C 4,C 14,C 13,C 12) -0.60 -0.000463 0.28 -0.32 137. D(N 23,C 14,C 4,C 10) 174.51 0.000254 1.48 175.99 138. D(N 23,C 14,C 4,C 1) -6.66 0.001121 0.69 -5.96 139. D(N 23,C 14,C 13,C 12) -175.35 0.000774 -2.30 -177.65 140. D(C 13,C 14,C 4,C 10) -0.39 0.001098 -0.99 -1.39 141. D(C 13,C 14,C 4,C 1) 178.44 0.001966 -1.78 176.66 142. D(C 24,N 23,C 5,C 3) -164.34 0.000149 -0.73 -165.07 143. D(C 14,N 23,C 5,C 6) -151.91 -0.000637 -1.67 -153.58 144. D(C 14,N 23,C 5,C 3) 23.26 -0.002254 1.66 24.93 145. D(C 24,N 23,C 14,C 13) -19.90 -0.001243 3.22 -16.68 146. D(C 24,N 23,C 14,C 4) 165.31 -0.000139 0.66 165.97 147. D(C 5,N 23,C 14,C 13) 152.28 0.001181 0.76 153.05 148. D(C 5,N 23,C 14,C 4) -22.50 0.002285 -1.80 -24.30 149. D(C 24,N 23,C 5,C 6) 20.49 0.001766 -4.06 16.42 150. D(H 27,C 24,N 23,C 14) 106.97 0.002924 -3.57 103.40 151. D(H 27,C 24,N 23,C 5) -65.14 0.001236 -1.18 -66.32 152. D(H 26,C 24,N 23,C 14) -131.90 0.002079 -3.36 -135.26 153. D(H 26,C 24,N 23,C 5) 55.99 0.000392 -0.96 55.02 154. D(H 25,C 24,N 23,C 14) -15.74 0.000366 -2.56 -18.30 155. D(H 25,C 24,N 23,C 5) 172.15 -0.001321 -0.17 171.98 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079538 -0.836424 -0.164826 C 0.016052 0.166815 -0.582654 H 0.004863 0.043675 -1.676089 C 1.314240 0.786278 -0.186630 C -1.142958 1.019919 -0.190421 C 1.421120 2.177407 -0.182220 C 2.641731 2.774219 0.117058 C 3.748507 1.996657 0.410018 C 3.641589 0.614847 0.426459 C 2.423640 0.020533 0.136359 C -2.374180 0.474352 0.140151 C -3.461348 1.284994 0.422721 C -3.313120 2.662874 0.390892 C -2.080736 3.220204 0.097279 C -0.991145 2.407100 -0.197676 H 2.726062 3.853804 0.117241 H 4.694044 2.473894 0.638948 H 4.503485 0.001370 0.661830 H 2.335778 -1.061033 0.139659 H -4.154966 3.307466 0.614148 H -1.964141 4.296631 0.095408 H -2.485015 -0.605110 0.158556 H -4.419762 0.842255 0.668169 N 0.281631 2.953558 -0.450501 C 0.450232 4.348283 -0.765154 H -0.483514 4.801935 -1.087471 H 1.140625 4.452661 -1.607851 H 0.833764 4.914716 0.089554 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.150305 -1.580613 -0.311477 1 C 6.0000 0 12.011 0.030335 0.315235 -1.101057 2 H 1.0000 0 1.008 0.009189 0.082534 -3.167349 3 C 6.0000 0 12.011 2.483554 1.485850 -0.352680 4 C 6.0000 0 12.011 -2.159878 1.927368 -0.359843 5 C 6.0000 0 12.011 2.685527 4.114703 -0.344345 6 C 6.0000 0 12.011 4.992148 5.242515 0.221207 7 C 6.0000 0 12.011 7.083652 3.773135 0.774822 8 C 6.0000 0 12.011 6.881606 1.161893 0.805891 9 C 6.0000 0 12.011 4.580016 0.038801 0.257680 10 C 6.0000 0 12.011 -4.486551 0.896395 0.264847 11 C 6.0000 0 12.011 -6.541000 2.428287 0.798827 12 C 6.0000 0 12.011 -6.260890 5.032104 0.738679 13 C 6.0000 0 12.011 -3.932021 6.085304 0.183831 14 C 6.0000 0 12.011 -1.872993 4.548760 -0.373554 15 H 1.0000 0 1.008 5.151511 7.282634 0.221554 16 H 1.0000 0 1.008 8.870459 4.674983 1.207437 17 H 1.0000 0 1.008 8.510354 0.002588 1.250678 18 H 1.0000 0 1.008 4.413980 -2.005062 0.263918 19 H 1.0000 0 1.008 -7.851749 6.250204 1.160572 20 H 1.0000 0 1.008 -3.711688 8.119456 0.180296 21 H 1.0000 0 1.008 -4.695998 -1.143492 0.299628 22 H 1.0000 0 1.008 -8.352139 1.591632 1.262656 23 N 7.0000 0 14.007 0.532206 5.581415 -0.851323 24 C 6.0000 0 12.011 0.850816 8.217064 -1.445931 25 H 1.0000 0 1.008 -0.913710 9.074342 -2.055022 26 H 1.0000 0 1.008 2.155469 8.414309 -3.038398 27 H 1.0000 0 1.008 1.575585 9.287468 0.169232 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.090965885199 0.00000000 0.00000000 H 2 1 0 1.100403499343 106.06731267 0.00000000 C 2 1 3 1.491931770201 110.87928486 242.27387123 C 2 1 3 1.491622868450 110.92518449 117.62902189 C 4 2 1 1.395235637747 118.78218713 203.53506945 C 6 4 2 1.391274086032 119.70881938 183.29241918 C 7 6 4 1.383973497662 120.40689508 0.00000000 C 8 7 6 1.386037578855 120.06230431 359.03303472 C 9 8 7 1.385917692722 119.52631360 0.56495621 C 5 2 1 1.386661301101 121.84214022 335.03279151 C 11 5 2 1.385250929641 121.01294177 183.97629717 C 12 11 5 1.386195743246 119.54319890 359.19931058 C 13 12 11 1.384050737203 120.02309802 359.07101231 C 14 13 12 1.391166652660 120.46522117 1.48207174 H 7 6 4 1.082873302147 119.73743922 179.78795903 H 8 7 6 1.083607491144 119.67592468 179.84319688 H 9 8 7 1.083798415656 120.36773442 180.41573042 H 10 9 8 1.085133786368 119.86335570 179.49802399 H 13 12 11 1.083533872499 120.23300030 180.25922242 H 14 13 12 1.082724744497 119.77470181 181.37479436 H 11 5 2 1.085292911329 119.08096307 2.87936586 H 12 11 5 1.083890625416 120.07402391 179.29105189 N 6 4 2 1.404570476833 119.22318415 4.77913587 C 24 6 4 1.439684475581 118.82072709 194.91909126 H 25 24 6 1.087001210705 111.62422646 171.97579971 H 25 24 6 1.094383517410 109.54636211 55.02313797 H 25 24 6 1.094745873529 111.81714480 293.67324403 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.061626744478 0.00000000 0.00000000 H 2 1 0 2.079461250567 106.06731267 0.00000000 C 2 1 3 2.819342456177 110.87928486 242.27387123 C 2 1 3 2.818758716465 110.92518449 117.62902189 C 4 2 1 2.636613247629 118.78218713 203.53506945 C 6 4 2 2.629126999823 119.70881938 183.29241918 C 7 6 4 2.615330887186 120.40689508 0.00000000 C 8 7 6 2.619231435358 120.06230431 359.03303472 C 9 8 7 2.619004883401 119.52631360 0.56495621 C 5 2 1 2.620410099588 121.84214022 335.03279151 C 11 5 2 2.617744883781 121.01294177 183.97629717 C 12 11 5 2.619530322742 119.54319890 359.19931058 C 13 12 11 2.615476848766 120.02309802 359.07101231 C 14 13 12 2.628923980171 120.46522117 1.48207174 H 7 6 4 2.046333978793 119.73743922 179.78795903 H 8 7 6 2.047721394928 119.67592468 179.84319688 H 9 8 7 2.048082189967 120.36773442 180.41573042 H 10 9 8 2.050605674901 119.86335570 179.49802399 H 13 12 11 2.047582275850 120.23300030 180.25922242 H 14 13 12 2.046053245518 119.77470181 181.37479436 H 11 5 2 2.050906377498 119.08096307 2.87936586 H 12 11 5 2.048256441161 120.07402391 179.29105189 N 6 4 2 2.654253537005 119.22318415 4.77913587 C 24 6 4 2.720609378107 118.82072709 194.91909126 H 25 24 6 2.054134595473 111.62422646 171.97579971 H 25 24 6 2.068085133383 109.54636211 55.02313797 H 25 24 6 2.068769887210 111.81714480 293.67324403 ************************************************************ * 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 ... 5.615e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.045 sec Total time needed ... 0.096 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) ... 31641 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31641 Total number of batches ... 507 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 132.58 (61.10%) Average number of basis functions per batch ... 342.06 (62.99%) Average number of large shells per batch ... 98.57 (74.34%) Average number of large basis fcns per batch ... 247.77 (72.43%) Maximum spatial batch extension ... 20.76, 15.53, 14.69 au Average spatial batch extension ... 0.42, 0.40, 0.43 au Time for grid setup = 0.163 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11673 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11673 Total number of batches ... 195 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 140.96 (64.96%) Average number of basis functions per batch ... 367.73 (67.72%) Average number of large shells per batch ... 106.92 (75.85%) Average number of large basis fcns per batch ... 271.62 (73.86%) Maximum spatial batch extension ... 13.42, 14.14, 16.18 au Average spatial batch extension ... 0.53, 0.53, 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) ... 14741 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14741 Total number of batches ... 245 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 140.00 (64.52%) Average number of basis functions per batch ... 363.94 (67.02%) Average number of large shells per batch ... 105.56 (75.40%) Average number of large basis fcns per batch ... 267.50 (73.50%) Maximum spatial batch extension ... 13.42, 15.44, 13.95 au Average spatial batch extension ... 0.46, 0.47, 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) ... 27703 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27703 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 ... 134.32 (61.90%) Average number of basis functions per batch ... 346.91 (63.89%) Average number of large shells per batch ... 99.89 (74.37%) Average number of large basis fcns per batch ... 251.58 (72.52%) Maximum spatial batch extension ... 19.81, 15.02, 16.51 au Average spatial batch extension ... 0.44, 0.43, 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 = 0.547 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 ... 807 GEPOL Volume ... 1620.1602 GEPOL Surface-area ... 825.4373 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 -594.9755556892 0.000000000000 0.00304760 0.00004928 0.0062998 0.010609234 1 -594.9766454793 -0.001089790051 0.00316908 0.00005874 0.0057120 0.009501964 2 -594.9782394126 -0.001593933352 0.00712950 0.00010148 0.0043906 0.007767864 3 -594.9802076643 -0.001968251665 0.01158116 0.00015218 0.0026414 0.004689844 *** 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 -594.98133565 -0.0011279824 0.000169 0.000169 0.000489 0.000009 *** Restarting incremental Fock matrix formation *** 5 -594.98133604 -0.0000003970 0.000041 0.000180 0.000718 0.000008 6 -594.98133589 0.0000001489 0.000077 0.000127 0.000111 0.000002 7 -594.98133616 -0.0000002636 0.000009 0.000030 0.000067 0.000001 8 -594.98133616 -0.0000000022 0.000012 0.000016 0.000049 0.000001 ***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) ... 121002 ( 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 ... 121002 Total number of batches ... 1905 Average number of points per batch ... 63 Average number of grid points per atom ... 4322 Average number of shells per batch ... 121.56 (56.02%) Average number of basis functions per batch ... 310.21 (57.13%) Average number of large shells per batch ... 88.73 (73.00%) Average number of large basis fcns per batch ... 219.53 (70.77%) Maximum spatial batch extension ... 21.06, 16.49, 13.46 au Average spatial batch extension ... 0.27, 0.28, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.001061737 Integrated number of electrons ... 104.000165992 Previous integrated no of electrons ... 104.014040281 Old exchange energy = -9.747497792 Eh New exchange energy = -9.747435317 Eh Exchange energy change after final integration = 0.000062475 Eh Total energy after final integration = -594.980211980 Eh Final COS-X integration done in = 13.049 sec Total Energy : -594.98021198 Eh -16190.23466 eV Last Energy change ... -3.0494e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 30 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.980211979511 ------------------------- -------------------- ************************************************************ * 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 : 0.000053423 -0.000030105 -0.000150896 2 C : -0.000094623 -0.000543579 0.002276815 3 H : -0.000100041 0.000160460 0.000174502 4 C : -0.001138866 0.005685272 -0.002384601 5 C : 0.001875258 0.005065287 -0.002139357 6 C : 0.013088274 -0.008150061 0.001456102 7 C : -0.003059490 -0.003115719 0.001472150 8 C : 0.001660793 0.002338518 0.000741059 9 C : -0.002724907 0.000109933 -0.000548253 10 C : 0.000888470 -0.002990375 0.000476344 11 C : -0.001211012 -0.002903462 0.000388034 12 C : 0.002666281 -0.000107144 -0.000650214 13 C : -0.001351042 0.002312142 0.000872411 14 C : 0.002572493 -0.002928633 0.000947622 15 C : -0.014850594 -0.007776541 -0.000056718 16 H : -0.001051196 0.000913282 -0.000654925 17 H : -0.000024589 -0.000460866 0.000156063 18 H : 0.000061583 -0.000081335 0.000031014 19 H : 0.000411673 0.000120348 0.000110861 20 H : -0.000095413 -0.000435652 0.000126782 21 H : 0.001478324 0.000813646 -0.001413140 22 H : -0.000449261 0.000201137 0.000144095 23 H : -0.000106795 -0.000068404 0.000089599 24 N : 0.003492272 0.010649727 0.002543232 25 C : -0.001511009 0.000454628 0.000063764 26 H : 0.000664559 0.003162306 -0.001358291 27 H : -0.002137883 -0.000226404 -0.003188609 28 H : 0.000683735 -0.002131466 0.001367972 Difference to translation invariance: : -0.0003095816 0.0000369399 0.0008934131 Norm of the cartesian gradient ... 0.0294196738 RMS gradient ... 0.0032099496 MAX gradient ... 0.0148505935 ------- TIMINGS ------- Total SCF gradient time ... 24.716 sec One electron gradient .... 0.283 sec ( 1.1%) Prescreening matrices .... 0.264 sec ( 1.1%) RI-J Coulomb gradient .... 2.292 sec ( 9.3%) COSX gradient .... 13.164 sec ( 53.3%) XC gradient .... 5.813 sec ( 23.5%) CPCM gradient .... 2.012 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.990 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 .... -594.980211980 Eh Current gradient norm .... 0.029419674 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 .... 0.966232043 Lowest eigenvalues of augmented Hessian: -0.002489925 0.015935924 0.016026460 0.017220258 0.020078015 Length of the computed step .... 0.266678708 The final length of the internal step .... 0.266678708 Converting the step to cartesian space: Initial RMS(Int)= 0.0214201493 Transforming coordinates: Iter 0: RMS(Cart)= 0.0488459898 RMS(Int)= 0.5046606086 Iter 1: RMS(Cart)= 0.0015049076 RMS(Int)= 0.0010082586 Iter 2: RMS(Cart)= 0.0001204684 RMS(Int)= 0.0000651427 Iter 3: RMS(Cart)= 0.0000104344 RMS(Int)= 0.0000074514 Iter 4: RMS(Cart)= 0.0000009029 RMS(Int)= 0.0000005071 Iter 5: RMS(Cart)= 0.0000000792 RMS(Int)= 0.0000000568 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0075326696 0.0000050000 NO RMS gradient 0.0016183029 0.0001000000 NO MAX gradient 0.0098499757 0.0003000000 NO RMS step 0.0214201493 0.0020000000 NO MAX step 0.1066458219 0.0040000000 NO ........................................................ Max(Bonds) 0.0198 Max(Angles) 1.41 Max(Dihed) 6.11 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0910 -0.000035 0.0000 1.0910 2. B(H 2,C 1) 1.1004 -0.000176 0.0004 1.1008 3. B(C 3,C 1) 1.4919 0.000533 -0.0010 1.4909 4. B(C 4,C 1) 1.4916 0.000451 -0.0008 1.4908 5. B(C 5,C 3) 1.3952 -0.003323 0.0040 1.3993 6. B(C 6,C 5) 1.3913 -0.003784 0.0046 1.3959 7. B(C 7,C 6) 1.3840 -0.000356 0.0004 1.3844 8. B(C 8,C 7) 1.3860 0.001055 -0.0013 1.3847 9. B(C 9,C 8) 1.3859 -0.000566 0.0006 1.3866 10. B(C 9,C 3) 1.3862 0.001322 -0.0018 1.3844 11. B(C 10,C 4) 1.3867 0.001176 -0.0016 1.3851 12. B(C 11,C 10) 1.3853 -0.000248 0.0002 1.3855 13. B(C 12,C 11) 1.3862 0.001125 -0.0014 1.3848 14. B(C 13,C 12) 1.3841 -0.000162 0.0001 1.3842 15. B(C 14,C 4) 1.3955 -0.003611 0.0045 1.4000 16. B(C 14,C 13) 1.3912 -0.004142 0.0051 1.3962 17. B(H 15,C 6) 1.0829 0.000833 -0.0018 1.0810 18. B(H 16,C 7) 1.0836 -0.000186 0.0003 1.0839 19. B(H 17,C 8) 1.0838 0.000102 -0.0002 1.0836 20. B(H 18,C 9) 1.0851 -0.000158 0.0003 1.0854 21. B(H 19,C 12) 1.0835 -0.000174 0.0003 1.0838 22. B(H 20,C 13) 1.0827 0.000969 -0.0021 1.0806 23. B(H 21,C 10) 1.0853 -0.000151 0.0003 1.0856 24. B(H 22,C 11) 1.0839 0.000128 -0.0003 1.0836 25. B(N 23,C 14) 1.4080 0.009850 -0.0198 1.3882 26. B(N 23,C 5) 1.4046 0.009610 -0.0192 1.3854 27. B(C 24,N 23) 1.4397 0.001652 -0.0044 1.4353 28. B(H 25,C 24) 1.0870 0.001161 -0.0036 1.0834 29. B(H 26,C 24) 1.0944 0.001132 -0.0036 1.0908 30. B(H 27,C 24) 1.0947 0.000157 -0.0014 1.0934 31. A(H 0,C 1,H 2) 106.07 0.000138 0.09 106.16 32. A(H 0,C 1,C 3) 110.88 -0.000648 0.15 111.03 33. A(H 2,C 1,C 3) 108.61 -0.000144 0.05 108.66 34. A(H 0,C 1,C 4) 110.93 -0.000556 0.11 111.04 35. A(H 2,C 1,C 4) 108.51 -0.000283 0.11 108.62 36. A(C 3,C 1,C 4) 111.64 0.001435 -0.48 111.16 37. A(C 5,C 3,C 9) 119.26 -0.000432 0.06 119.32 38. A(C 1,C 3,C 9) 121.93 -0.001259 0.28 122.21 39. A(C 1,C 3,C 5) 118.78 0.001710 -0.36 118.42 40. A(C 1,C 4,C 14) 118.86 0.001189 -0.22 118.63 41. A(C 1,C 4,C 10) 121.84 -0.000613 0.12 121.96 42. A(C 10,C 4,C 14) 119.27 -0.000562 0.09 119.36 43. A(C 6,C 5,N 23) 121.05 -0.000766 0.18 121.23 44. A(C 3,C 5,N 23) 119.22 -0.001364 0.23 119.45 45. A(C 3,C 5,C 6) 119.71 0.002116 -0.29 119.42 46. A(C 7,C 6,H 15) 119.86 0.001097 -0.25 119.60 47. A(C 5,C 6,H 15) 119.74 -0.001465 0.34 120.08 48. A(C 5,C 6,C 7) 120.41 0.000368 -0.09 120.32 49. A(C 8,C 7,H 16) 120.26 0.000462 -0.07 120.19 50. A(C 6,C 7,H 16) 119.68 0.001305 -0.27 119.40 51. A(C 6,C 7,C 8) 120.06 -0.001766 0.34 120.40 52. A(C 9,C 8,H 17) 120.11 -0.000606 0.14 120.25 53. A(C 7,C 8,H 17) 120.37 -0.000577 0.14 120.50 54. A(C 7,C 8,C 9) 119.53 0.001183 -0.28 119.25 55. A(C 8,C 9,H 18) 119.86 0.000302 -0.03 119.83 56. A(C 3,C 9,H 18) 119.11 0.001164 -0.24 118.87 57. A(C 3,C 9,C 8) 121.01 -0.001459 0.26 121.27 58. A(C 11,C 10,H 21) 119.90 0.000358 -0.04 119.86 59. A(C 4,C 10,H 21) 119.08 0.001325 -0.27 118.81 60. A(C 4,C 10,C 11) 121.01 -0.001678 0.31 121.32 61. A(C 12,C 11,H 22) 120.38 -0.000659 0.16 120.54 62. A(C 10,C 11,H 22) 120.07 -0.000694 0.16 120.24 63. A(C 10,C 11,C 12) 119.54 0.001353 -0.32 119.22 64. A(C 11,C 12,H 19) 120.23 0.000502 -0.08 120.16 65. A(C 11,C 12,C 13) 120.02 -0.001838 0.35 120.37 66. A(C 13,C 12,H 19) 119.73 0.001339 -0.28 119.46 67. A(C 12,C 13,C 14) 120.47 0.000018 -0.01 120.45 68. A(C 14,C 13,H 20) 119.76 -0.001754 0.41 120.17 69. A(C 12,C 13,H 20) 119.77 0.001736 -0.39 119.38 70. A(C 4,C 14,C 13) 119.65 0.002714 -0.42 119.23 71. A(C 13,C 14,N 23) 121.28 -0.001987 0.37 121.65 72. A(C 4,C 14,N 23) 119.02 -0.000738 0.11 119.12 73. A(C 14,N 23,C 24) 121.41 0.001387 -0.39 121.02 74. A(C 5,N 23,C 24) 118.82 0.000750 -0.25 118.57 75. A(C 5,N 23,C 14) 118.99 -0.001998 0.35 119.34 76. A(H 26,C 24,H 27) 109.32 0.002342 -0.67 108.65 77. A(H 25,C 24,H 27) 108.45 0.000046 -0.21 108.24 78. A(N 23,C 24,H 27) 111.82 -0.003935 0.92 112.73 79. A(H 25,C 24,H 26) 105.89 -0.003005 1.09 106.98 80. A(N 23,C 24,H 26) 109.55 -0.000592 0.26 109.81 81. A(N 23,C 24,H 25) 111.62 0.005217 -1.41 110.22 82. D(C 5,C 3,C 1,H 2) 87.37 0.000293 -0.57 86.80 83. D(C 9,C 3,C 1,H 2) -90.65 -0.000327 0.96 -89.68 84. D(C 9,C 3,C 1,H 0) 25.52 -0.000609 1.19 26.70 85. D(C 5,C 3,C 1,C 4) -32.23 -0.000143 -0.45 -32.68 86. D(C 5,C 3,C 1,H 0) -156.46 0.000011 -0.35 -156.82 87. D(C 9,C 3,C 1,C 4) 149.75 -0.000763 1.09 150.84 88. D(C 10,C 4,C 1,H 0) -24.97 0.000461 -0.88 -25.85 89. D(C 14,C 4,C 1,C 3) 32.83 0.000213 0.11 32.94 90. D(C 14,C 4,C 1,H 2) -86.82 -0.000303 0.26 -86.56 91. D(C 10,C 4,C 1,H 2) 91.16 0.000149 -0.65 90.52 92. D(C 10,C 4,C 1,C 3) -149.18 0.000666 -0.80 -149.98 93. D(C 14,C 4,C 1,H 0) 157.04 0.000009 0.03 157.07 94. D(C 6,C 5,C 3,C 9) 1.36 -0.000529 0.94 2.31 95. D(C 6,C 5,C 3,C 1) -176.71 -0.001114 2.44 -174.26 96. D(N 23,C 5,C 3,C 1) 4.78 -0.000495 0.41 5.19 97. D(N 23,C 5,C 3,C 9) -177.15 0.000089 -1.09 -178.24 98. D(H 15,C 6,C 5,N 23) -1.73 -0.000489 1.70 -0.03 99. D(H 15,C 6,C 5,C 3) 179.79 0.000149 -0.38 179.41 100. D(C 7,C 6,C 5,N 23) 178.48 -0.000257 1.34 179.82 101. D(C 7,C 6,C 5,C 3) -0.01 0.000381 -0.74 -0.74 102. D(H 16,C 7,C 6,H 15) 0.05 0.000161 -0.26 -0.21 103. D(H 16,C 7,C 6,C 5) 179.84 -0.000076 0.10 179.95 104. D(C 8,C 7,C 6,H 15) 179.24 0.000244 -0.28 178.96 105. D(C 8,C 7,C 6,C 5) -0.97 0.000006 0.08 -0.89 106. D(H 17,C 8,C 7,H 16) -0.40 0.000055 -0.05 -0.45 107. D(H 17,C 8,C 7,C 6) -179.58 -0.000035 -0.02 -179.60 108. D(C 9,C 8,C 7,H 16) 179.75 -0.000145 0.34 180.09 109. D(C 9,C 8,C 7,C 6) 0.56 -0.000235 0.37 0.93 110. D(H 18,C 9,C 3,C 1) -2.46 0.000658 -1.43 -3.89 111. D(C 8,C 9,C 3,C 5) -1.78 0.000357 -0.51 -2.29 112. D(C 8,C 9,C 3,C 1) 176.23 0.001020 -2.06 174.17 113. D(H 18,C 9,C 8,H 17) -0.35 0.000212 -0.40 -0.75 114. D(H 18,C 9,C 8,C 7) 179.50 0.000412 -0.78 178.72 115. D(C 3,C 9,C 8,H 17) -179.03 -0.000164 0.24 -178.79 116. D(C 3,C 9,C 8,C 7) 0.82 0.000036 -0.14 0.68 117. D(H 18,C 9,C 3,C 5) 179.53 -0.000005 0.12 179.65 118. D(H 21,C 10,C 4,C 14) -179.14 0.000085 -0.28 -179.41 119. D(H 21,C 10,C 4,C 1) 2.88 -0.000403 0.64 3.52 120. D(C 11,C 10,C 4,C 14) 1.96 -0.000210 0.18 2.14 121. D(C 11,C 10,C 4,C 1) -176.02 -0.000698 1.10 -174.92 122. D(H 22,C 11,C 10,H 21) 0.40 -0.000148 0.21 0.61 123. D(H 22,C 11,C 10,C 4) 179.29 0.000160 -0.25 179.04 124. D(C 12,C 11,C 10,H 21) -179.69 -0.000206 0.21 -179.49 125. D(C 12,C 11,C 10,C 4) -0.80 0.000102 -0.25 -1.05 126. D(H 19,C 12,C 11,H 22) 0.17 -0.000125 0.22 0.39 127. D(H 19,C 12,C 11,C 10) -179.74 -0.000066 0.23 -179.51 128. D(C 13,C 12,C 11,H 22) 178.98 0.000036 -0.01 178.97 129. D(C 13,C 12,C 11,C 10) -0.93 0.000094 -0.00 -0.93 130. D(H 20,C 13,C 12,H 19) 0.19 -0.000347 0.74 0.93 131. D(H 20,C 13,C 12,C 11) -178.63 -0.000497 0.96 -177.66 132. D(C 14,C 13,C 12,H 19) -179.70 0.000003 0.10 -179.60 133. D(C 14,C 13,C 12,C 11) 1.48 -0.000146 0.32 1.81 134. D(N 23,C 14,C 13,H 20) 2.47 0.000689 -2.06 0.41 135. D(C 4,C 14,C 13,H 20) 179.80 0.000380 -1.02 178.77 136. D(C 4,C 14,C 13,C 12) -0.31 0.000034 -0.39 -0.70 137. D(N 23,C 14,C 4,C 10) 175.99 -0.000239 1.17 177.17 138. D(N 23,C 14,C 4,C 1) -5.96 0.000199 0.28 -5.68 139. D(N 23,C 14,C 13,C 12) -177.64 0.000342 -1.43 -179.06 140. D(C 13,C 14,C 4,C 10) -1.39 0.000099 0.14 -1.25 141. D(C 13,C 14,C 4,C 1) 176.65 0.000537 -0.75 175.90 142. D(C 24,N 23,C 5,C 3) -165.08 0.000483 -1.84 -166.92 143. D(C 14,N 23,C 5,C 6) -153.55 0.000046 -1.69 -155.25 144. D(C 14,N 23,C 5,C 3) 24.94 -0.000537 0.35 25.29 145. D(C 24,N 23,C 14,C 13) -16.68 -0.000583 2.55 -14.13 146. D(C 24,N 23,C 14,C 4) 165.98 -0.000367 1.54 167.52 147. D(C 5,N 23,C 14,C 13) 153.03 0.000386 0.32 153.35 148. D(C 5,N 23,C 14,C 4) -24.31 0.000602 -0.69 -25.00 149. D(C 24,N 23,C 5,C 6) 16.43 0.001066 -3.88 12.55 150. D(H 27,C 24,N 23,C 14) 103.40 0.001871 -6.04 97.36 151. D(H 27,C 24,N 23,C 5) -66.33 0.001179 -3.84 -70.17 152. D(H 26,C 24,N 23,C 14) -135.25 0.001828 -6.11 -141.36 153. D(H 26,C 24,N 23,C 5) 55.02 0.001136 -3.91 51.11 154. D(H 25,C 24,N 23,C 14) -18.30 0.000886 -5.43 -23.73 155. D(H 25,C 24,N 23,C 5) 171.98 0.000194 -3.23 168.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.084134 -0.844765 -0.140890 C 0.014575 0.157577 -0.560249 H 0.008224 0.033951 -1.654076 C 1.307934 0.780626 -0.157986 C -1.140379 1.016341 -0.171811 C 1.406170 2.176540 -0.167277 C 2.639516 2.778250 0.088535 C 3.752159 2.002093 0.364207 C 3.650421 0.621859 0.407418 C 2.425459 0.024600 0.152158 C -2.378970 0.481309 0.141491 C -3.470458 1.294649 0.399476 C -3.312142 2.669833 0.363890 C -2.073422 3.224896 0.092884 C -0.976640 2.406695 -0.184902 H 2.730000 3.855397 0.074774 H 4.702682 2.484951 0.559843 H 4.518869 0.013017 0.629369 H 2.339689 -1.057362 0.162875 H -4.153931 3.320376 0.571016 H -1.959603 4.299410 0.106457 H -2.493394 -0.598068 0.158364 H -4.435229 0.857163 0.627657 N 0.280630 2.936618 -0.441112 C 0.449435 4.332994 -0.727036 H -0.473300 4.750887 -1.111290 H 1.205412 4.462775 -1.502608 H 0.747367 4.911269 0.151786 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.158991 -1.596375 -0.266243 1 C 6.0000 0 12.011 0.027543 0.297777 -1.058716 2 H 1.0000 0 1.008 0.015541 0.064159 -3.125750 3 C 6.0000 0 12.011 2.471636 1.475169 -0.298551 4 C 6.0000 0 12.011 -2.155004 1.920606 -0.324676 5 C 6.0000 0 12.011 2.657276 4.113064 -0.316108 6 C 6.0000 0 12.011 4.987963 5.250132 0.167308 7 C 6.0000 0 12.011 7.090552 3.783407 0.688251 8 C 6.0000 0 12.011 6.898296 1.175144 0.769908 9 C 6.0000 0 12.011 4.583452 0.046487 0.287537 10 C 6.0000 0 12.011 -4.495602 0.909543 0.267379 11 C 6.0000 0 12.011 -6.558215 2.446533 0.754899 12 C 6.0000 0 12.011 -6.259042 5.045253 0.687653 13 C 6.0000 0 12.011 -3.918199 6.094170 0.175526 14 C 6.0000 0 12.011 -1.845582 4.547994 -0.349415 15 H 1.0000 0 1.008 5.158952 7.285644 0.141302 16 H 1.0000 0 1.008 8.886782 4.695878 1.057950 17 H 1.0000 0 1.008 8.539426 0.024599 1.189334 18 H 1.0000 0 1.008 4.421372 -1.998125 0.307789 19 H 1.0000 0 1.008 -7.849792 6.274602 1.079063 20 H 1.0000 0 1.008 -3.703114 8.124707 0.201174 21 H 1.0000 0 1.008 -4.711832 -1.130184 0.299264 22 H 1.0000 0 1.008 -8.381368 1.619803 1.186100 23 N 7.0000 0 14.007 0.530313 5.549403 -0.833582 24 C 6.0000 0 12.011 0.849309 8.188172 -1.373899 25 H 1.0000 0 1.008 -0.894408 8.977876 -2.100034 26 H 1.0000 0 1.008 2.277899 8.433423 -2.839518 27 H 1.0000 0 1.008 1.412319 9.280954 0.286833 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091006424343 0.00000000 0.00000000 H 2 1 0 1.100809201251 106.15523730 0.00000000 C 2 1 3 1.490899406403 111.02144859 242.07771922 C 2 1 3 1.490730912777 111.03877629 117.86663767 C 4 2 1 1.399397054797 118.42238339 203.18878910 C 6 4 2 1.395936799573 119.39170127 185.72173727 C 7 6 4 1.384336543485 120.32743122 359.25682819 C 8 7 6 1.384652441864 120.40051881 359.10991219 C 4 2 1 1.384423070165 122.17384988 26.70813373 C 5 2 1 1.385108480651 121.95282491 334.15660946 C 11 5 2 1.385432581155 121.32193262 185.08234829 C 12 11 5 1.384723430885 119.21991534 358.94703991 C 13 12 11 1.384185194947 120.37033949 359.06768222 C 14 13 12 1.396262413574 120.45949700 1.80421710 H 7 6 4 1.081027510644 120.07387008 179.41401558 H 8 7 6 1.083937960533 119.40577670 179.94883533 H 9 8 7 1.083583768138 120.50344294 180.39789357 H 10 4 2 1.085408930844 118.86752504 356.09908475 H 13 12 11 1.083843121652 120.15735353 180.48390080 H 14 13 12 1.080610290132 119.37614206 182.33194504 H 11 5 2 1.085556326959 118.80612267 3.52762019 H 12 11 5 1.083625738366 120.23968856 179.04045257 N 6 4 2 1.385476580883 119.44066668 5.18505298 C 24 6 4 1.435309826376 118.52560052 193.07644304 H 25 24 6 1.083386839444 110.22762091 168.72972601 H 25 24 6 1.090805771749 109.80965383 51.10194445 H 25 24 6 1.093386122739 112.73508938 289.81076616 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.061703352357 0.00000000 0.00000000 H 2 1 0 2.080227916064 106.15523730 0.00000000 C 2 1 3 2.817391571327 111.02144859 242.07771922 C 2 1 3 2.817073164518 111.03877629 117.86663767 C 4 2 1 2.644477186182 118.42238339 203.18878910 C 6 4 2 2.637938251455 119.39170127 185.72173727 C 7 6 4 2.616016944367 120.32743122 359.25682819 C 8 7 6 2.616613905788 120.40051881 359.10991219 C 4 2 1 2.616180456095 122.17384988 26.70813373 C 5 2 1 2.617475694202 121.95282491 334.15660946 C 11 5 2 2.618088155395 121.32193262 185.08234829 C 12 11 5 2.616748055596 119.21991534 358.94703991 C 13 12 11 2.615730937078 120.37033949 359.06768222 C 14 13 12 2.638553572743 120.45949700 1.80421710 H 7 6 4 2.042845938352 120.07387008 179.41401558 H 8 7 6 2.048345891569 119.40577670 179.94883533 H 9 8 7 2.047676564944 120.50344294 180.39789357 H 10 4 2 2.051125622607 118.86752504 356.09908475 H 13 12 11 2.048166672057 120.15735353 180.48390080 H 14 13 12 2.042057505847 119.37614206 182.33194504 H 11 5 2 2.051404160898 118.80612267 3.52762019 H 12 11 5 2.047755877180 120.23968856 179.04045257 N 6 4 2 2.618171302830 119.44066668 5.18505298 C 24 6 4 2.712342489176 118.52560052 193.07644304 H 25 24 6 2.047304423644 110.22762091 168.72972601 H 25 24 6 2.061324173906 109.80965383 51.10194445 H 25 24 6 2.066200330606 112.73508938 289.81076616 ************************************************************ * 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 ... 5.674e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.095 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 ... 507 Average number of points per batch ... 62 Average number of grid points per atom ... 1130 Average number of shells per batch ... 132.29 (60.96%) Average number of basis functions per batch ... 341.34 (62.86%) Average number of large shells per batch ... 98.29 (74.30%) Average number of large basis fcns per batch ... 246.57 (72.24%) Maximum spatial batch extension ... 18.86, 15.55, 14.63 au Average spatial batch extension ... 0.41, 0.41, 0.45 au Time for grid setup = 0.151 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11657 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11657 Total number of batches ... 195 Average number of points per batch ... 59 Average number of grid points per atom ... 416 Average number of shells per batch ... 140.92 (64.94%) Average number of basis functions per batch ... 367.85 (67.74%) Average number of large shells per batch ... 106.96 (75.90%) Average number of large basis fcns per batch ... 272.12 (73.98%) Maximum spatial batch extension ... 13.04, 14.14, 16.18 au Average spatial batch extension ... 0.53, 0.52, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 16258 ( 0.0 sec) # of grid points (after weights+screening) ... 14739 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14739 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 ... 140.41 (64.70%) Average number of basis functions per batch ... 365.16 (67.25%) Average number of large shells per batch ... 105.66 (75.25%) Average number of large basis fcns per batch ... 267.72 (73.32%) Maximum spatial batch extension ... 13.65, 15.68, 17.25 au Average spatial batch extension ... 0.50, 0.48, 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) ... 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 ... 446 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 133.86 (61.69%) Average number of basis functions per batch ... 345.75 (63.67%) Average number of large shells per batch ... 99.72 (74.50%) Average number of large basis fcns per batch ... 251.02 (72.60%) Maximum spatial batch extension ... 19.80, 15.07, 14.92 au Average spatial batch extension ... 0.44, 0.42, 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 = 0.569 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 ... 804 GEPOL Volume ... 1618.3009 GEPOL Surface-area ... 824.3228 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 -594.9789602650 0.000000000000 0.00214717 0.00003163 0.0036415 0.007684991 1 -594.9796710742 -0.000710809177 0.00276545 0.00004778 0.0032827 0.006915060 2 -594.9807718666 -0.001100792424 0.00409488 0.00007201 0.0026657 0.005627752 3 -594.9820937797 -0.001321913021 0.00599710 0.00010806 0.0016050 0.003388946 *** 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 -594.98284496 -0.0007511833 0.000094 0.000094 0.000167 0.000003 *** Restarting incremental Fock matrix formation *** 5 -594.98284504 -0.0000000778 0.000027 0.000121 0.000297 0.000002 6 -594.98284499 0.0000000494 0.000055 0.000089 0.000030 0.000001 7 -594.98284509 -0.0000000963 0.000009 0.000036 0.000037 0.000000 8 -594.98284508 0.0000000027 0.000015 0.000023 0.000012 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) ... 120939 ( 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 ... 120939 Total number of batches ... 1902 Average number of points per batch ... 63 Average number of grid points per atom ... 4319 Average number of shells per batch ... 120.95 (55.74%) Average number of basis functions per batch ... 308.49 (56.81%) Average number of large shells per batch ... 88.15 (72.88%) Average number of large basis fcns per batch ... 217.61 (70.54%) Maximum spatial batch extension ... 21.07, 16.13, 13.53 au Average spatial batch extension ... 0.27, 0.28, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.001184229 Integrated number of electrons ... 104.000081189 Previous integrated no of electrons ... 104.014712985 Old exchange energy = -9.749993903 Eh New exchange energy = -9.749930290 Eh Exchange energy change after final integration = 0.000063613 Eh Total energy after final integration = -594.981597242 Eh Final COS-X integration done in = 13.052 sec Total Energy : -594.98159724 Eh -16190.27236 eV Last Energy change ... 3.4731e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 29 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.981597242415 ------------------------- -------------------- ************************************************************ * 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 : 0.000099491 0.000076826 -0.000106830 2 C : -0.000021163 -0.000388024 0.000804570 3 H : -0.000152248 0.000102212 -0.000103366 4 C : -0.002090003 0.002328884 -0.001452845 5 C : 0.002386644 0.001802425 -0.001240252 6 C : -0.001479988 0.000070870 0.001383050 7 C : -0.000643999 0.000663700 0.000168618 8 C : 0.000766260 0.000885244 0.000043413 9 C : -0.001474843 0.000242974 -0.000197822 10 C : 0.000430681 -0.001188243 0.000532366 11 C : -0.000693092 -0.001102777 0.000432171 12 C : 0.001452861 -0.000025910 -0.000364668 13 C : -0.000501738 0.000870913 0.000028091 14 C : 0.000346616 0.000793610 0.000621465 15 C : 0.001015975 -0.001816181 -0.001703479 16 H : -0.000742815 -0.000221953 -0.000366366 17 H : 0.000005872 -0.000351696 0.000179296 18 H : 0.000088517 -0.000037679 -0.000043004 19 H : 0.000258286 0.000105923 -0.000016409 20 H : -0.000114290 -0.000347950 0.000132036 21 H : 0.000783734 -0.000486252 -0.000558651 22 H : -0.000319484 0.000159777 -0.000005355 23 H : -0.000079037 -0.000002742 0.000078519 24 N : 0.000024969 0.000394953 0.003438128 25 C : 0.000160243 -0.001602141 -0.000023520 26 H : 0.001600895 0.000345797 0.000934349 27 H : -0.001585827 0.000188282 -0.001093786 28 H : 0.000247568 -0.001382439 -0.000747284 Difference to translation invariance: : -0.0002299166 0.0000784038 0.0007524342 Norm of the cartesian gradient ... 0.0086092916 RMS gradient ... 0.0009393507 MAX gradient ... 0.0034381284 ------- TIMINGS ------- Total SCF gradient time ... 24.744 sec One electron gradient .... 0.281 sec ( 1.1%) Prescreening matrices .... 0.267 sec ( 1.1%) RI-J Coulomb gradient .... 2.295 sec ( 9.3%) COSX gradient .... 13.253 sec ( 53.6%) XC gradient .... 5.755 sec ( 23.3%) CPCM gradient .... 1.999 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.977 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.981597242 Eh Current gradient norm .... 0.008609292 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 .... 0.972849859 Lowest eigenvalues of augmented Hessian: -0.000787664 0.010845484 0.016008360 0.017260937 0.020123138 Length of the computed step .... 0.237896057 The final length of the internal step .... 0.237896057 Converting the step to cartesian space: Initial RMS(Int)= 0.0191082711 Transforming coordinates: Iter 0: RMS(Cart)= 0.0386272600 RMS(Int)= 0.5046665481 Iter 1: RMS(Cart)= 0.0014225102 RMS(Int)= 0.0009680007 Iter 2: RMS(Cart)= 0.0001179595 RMS(Int)= 0.0000646564 Iter 3: RMS(Cart)= 0.0000101753 RMS(Int)= 0.0000071251 Iter 4: RMS(Cart)= 0.0000008723 RMS(Int)= 0.0000004921 Iter 5: RMS(Cart)= 0.0000000754 RMS(Int)= 0.0000000525 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013852629 0.0000050000 NO RMS gradient 0.0007481217 0.0001000000 NO MAX gradient 0.0040095173 0.0003000000 NO RMS step 0.0191082711 0.0020000000 NO MAX step 0.1072192760 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.65 Max(Dihed) 6.14 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0910 -0.000120 0.0002 1.0912 2. B(H 2,C 1) 1.1008 0.000106 -0.0001 1.1007 3. B(C 3,C 1) 1.4909 -0.001130 0.0009 1.4918 4. B(C 4,C 1) 1.4907 -0.001201 0.0010 1.4917 5. B(C 5,C 3) 1.3994 -0.001579 0.0027 1.4021 6. B(C 6,C 5) 1.3959 -0.001083 0.0022 1.3981 7. B(C 7,C 6) 1.3843 -0.000161 0.0002 1.3845 8. B(C 8,C 7) 1.3847 0.000453 -0.0008 1.3838 9. B(C 9,C 8) 1.3865 -0.000187 0.0003 1.3868 10. B(C 9,C 3) 1.3844 0.000510 -0.0010 1.3834 11. B(C 10,C 4) 1.3851 0.000525 -0.0010 1.3841 12. B(C 11,C 10) 1.3854 -0.000293 0.0003 1.3858 13. B(C 12,C 11) 1.3847 0.000418 -0.0008 1.3840 14. B(C 13,C 12) 1.3842 -0.000108 0.0001 1.3843 15. B(C 14,C 4) 1.4000 -0.001406 0.0024 1.4025 16. B(C 14,C 13) 1.3963 -0.000819 0.0020 1.3982 17. B(H 15,C 6) 1.0810 -0.000273 -0.0000 1.0810 18. B(H 16,C 7) 1.0839 -0.000114 0.0002 1.0842 19. B(H 17,C 8) 1.0836 0.000082 -0.0002 1.0834 20. B(H 18,C 9) 1.0854 -0.000132 0.0003 1.0857 21. B(H 19,C 12) 1.0838 -0.000109 0.0002 1.0841 22. B(H 20,C 13) 1.0806 -0.000415 0.0002 1.0808 23. B(H 21,C 10) 1.0856 -0.000119 0.0002 1.0858 24. B(H 22,C 11) 1.0836 0.000080 -0.0002 1.0834 25. B(N 23,C 14) 1.3882 -0.003045 -0.0017 1.3865 26. B(N 23,C 5) 1.3855 -0.004010 -0.0001 1.3853 27. B(C 24,N 23) 1.4353 -0.002141 0.0011 1.4364 28. B(H 25,C 24) 1.0834 -0.001547 0.0012 1.0846 29. B(H 26,C 24) 1.0908 -0.000267 -0.0011 1.0897 30. B(H 27,C 24) 1.0934 -0.001306 0.0014 1.0948 31. A(H 0,C 1,H 2) 106.16 -0.000140 -0.02 106.14 32. A(H 0,C 1,C 3) 111.02 0.000451 -0.00 111.02 33. A(H 2,C 1,C 3) 108.67 0.000366 -0.05 108.62 34. A(H 0,C 1,C 4) 111.04 0.000624 -0.07 110.97 35. A(H 2,C 1,C 4) 108.61 0.000128 0.05 108.66 36. A(C 3,C 1,C 4) 111.17 -0.001374 0.08 111.25 37. A(C 5,C 3,C 9) 119.31 -0.000542 0.11 119.42 38. A(C 1,C 3,C 9) 122.17 0.000164 0.05 122.22 39. A(C 1,C 3,C 5) 118.42 0.000381 -0.19 118.23 40. A(C 1,C 4,C 14) 118.62 0.000250 -0.14 118.48 41. A(C 1,C 4,C 10) 121.95 0.000155 0.03 121.98 42. A(C 10,C 4,C 14) 119.36 -0.000402 0.09 119.45 43. A(C 6,C 5,N 23) 121.17 -0.001896 0.25 121.41 44. A(C 3,C 5,N 23) 119.44 0.000367 0.02 119.46 45. A(C 3,C 5,C 6) 119.39 0.001527 -0.31 119.08 46. A(C 7,C 6,H 15) 119.60 0.000989 -0.25 119.35 47. A(C 5,C 6,H 15) 120.07 -0.000632 0.21 120.28 48. A(C 5,C 6,C 7) 120.33 -0.000357 0.04 120.37 49. A(C 8,C 7,H 16) 120.19 0.000077 -0.02 120.17 50. A(C 6,C 7,H 16) 119.41 0.000746 -0.20 119.21 51. A(C 6,C 7,C 8) 120.40 -0.000824 0.22 120.62 52. A(C 9,C 8,H 17) 120.25 -0.000405 0.11 120.36 53. A(C 7,C 8,H 17) 120.50 -0.000469 0.12 120.62 54. A(C 7,C 8,C 9) 119.25 0.000874 -0.23 119.01 55. A(C 8,C 9,H 18) 119.83 0.000083 -0.01 119.82 56. A(C 3,C 9,H 18) 118.87 0.000599 -0.17 118.70 57. A(C 3,C 9,C 8) 121.28 -0.000685 0.17 121.44 58. A(C 11,C 10,H 21) 119.85 0.000037 -0.00 119.85 59. A(C 4,C 10,H 21) 118.81 0.000673 -0.19 118.62 60. A(C 4,C 10,C 11) 121.32 -0.000710 0.18 121.50 61. A(C 12,C 11,H 22) 120.54 -0.000466 0.12 120.66 62. A(C 10,C 11,H 22) 120.24 -0.000419 0.12 120.36 63. A(C 10,C 11,C 12) 119.22 0.000885 -0.24 118.98 64. A(C 11,C 12,H 19) 120.16 -0.000012 -0.00 120.16 65. A(C 11,C 12,C 13) 120.37 -0.000717 0.20 120.57 66. A(C 13,C 12,H 19) 119.46 0.000727 -0.20 119.26 67. A(C 12,C 13,C 14) 120.46 -0.000401 0.06 120.52 68. A(C 14,C 13,H 20) 120.16 -0.000765 0.25 120.41 69. A(C 12,C 13,H 20) 119.38 0.001167 -0.31 119.07 70. A(C 4,C 14,C 13) 119.22 0.001342 -0.30 118.93 71. A(C 13,C 14,N 23) 121.63 -0.001587 0.28 121.91 72. A(C 4,C 14,N 23) 119.13 0.000242 0.04 119.16 73. A(C 14,N 23,C 24) 120.97 0.001645 -0.52 120.45 74. A(C 5,N 23,C 24) 118.53 -0.001666 0.13 118.66 75. A(C 5,N 23,C 14) 119.33 0.000068 0.11 119.44 76. A(H 26,C 24,H 27) 108.65 0.000605 -0.37 108.28 77. A(H 25,C 24,H 27) 108.25 -0.000079 -0.03 108.22 78. A(N 23,C 24,H 27) 112.74 -0.001181 0.46 113.19 79. A(H 25,C 24,H 26) 106.99 -0.001119 0.62 107.61 80. A(N 23,C 24,H 26) 109.81 0.000448 -0.02 109.79 81. A(N 23,C 24,H 25) 110.23 0.001306 -0.65 109.58 82. D(C 5,C 3,C 1,H 2) 86.80 -0.000194 -0.29 86.51 83. D(C 9,C 3,C 1,H 2) -89.68 -0.000221 0.46 -89.22 84. D(C 9,C 3,C 1,H 0) 26.71 0.000085 0.41 27.12 85. D(C 5,C 3,C 1,C 4) -32.67 0.000249 -0.37 -33.05 86. D(C 5,C 3,C 1,H 0) -156.81 0.000111 -0.34 -157.15 87. D(C 9,C 3,C 1,C 4) 150.85 0.000222 0.38 151.23 88. D(C 10,C 4,C 1,H 0) -25.84 -0.000123 -0.46 -26.30 89. D(C 14,C 4,C 1,C 3) 32.95 -0.000244 0.07 33.02 90. D(C 14,C 4,C 1,H 2) -86.56 0.000057 0.05 -86.51 91. D(C 10,C 4,C 1,H 2) 90.52 0.000138 -0.49 90.03 92. D(C 10,C 4,C 1,C 3) -149.97 -0.000162 -0.47 -150.44 93. D(C 14,C 4,C 1,H 0) 157.08 -0.000204 0.08 157.15 94. D(C 6,C 5,C 3,C 9) 2.31 0.000223 -0.11 2.19 95. D(C 6,C 5,C 3,C 1) -174.28 0.000173 0.62 -173.66 96. D(N 23,C 5,C 3,C 1) 5.19 0.000016 0.47 5.65 97. D(N 23,C 5,C 3,C 9) -178.23 0.000067 -0.27 -178.50 98. D(H 15,C 6,C 5,N 23) -0.04 -0.000067 0.50 0.46 99. D(H 15,C 6,C 5,C 3) 179.41 -0.000214 0.36 179.77 100. D(C 7,C 6,C 5,N 23) 179.80 -0.000020 0.25 180.05 101. D(C 7,C 6,C 5,C 3) -0.74 -0.000167 0.11 -0.63 102. D(H 16,C 7,C 6,H 15) -0.21 0.000101 -0.33 -0.54 103. D(H 16,C 7,C 6,C 5) 179.95 0.000057 -0.08 179.87 104. D(C 8,C 7,C 6,H 15) 178.95 0.000067 -0.33 178.63 105. D(C 8,C 7,C 6,C 5) -0.89 0.000023 -0.08 -0.97 106. D(H 17,C 8,C 7,H 16) -0.45 -0.000064 0.10 -0.35 107. D(H 17,C 8,C 7,C 6) -179.60 -0.000036 0.09 -179.51 108. D(C 9,C 8,C 7,H 16) -179.91 0.000024 0.05 -179.86 109. D(C 9,C 8,C 7,C 6) 0.93 0.000052 0.04 0.98 110. D(H 18,C 9,C 3,C 1) -3.90 0.000055 -0.68 -4.58 111. D(C 8,C 9,C 3,C 5) -2.30 -0.000110 0.08 -2.22 112. D(C 8,C 9,C 3,C 1) 174.16 -0.000051 -0.69 173.47 113. D(H 18,C 9,C 8,H 17) -0.75 -0.000016 -0.11 -0.86 114. D(H 18,C 9,C 8,C 7) 178.71 -0.000104 -0.06 178.65 115. D(C 3,C 9,C 8,H 17) -178.79 0.000082 -0.09 -178.88 116. D(C 3,C 9,C 8,C 7) 0.67 -0.000006 -0.04 0.63 117. D(H 18,C 9,C 3,C 5) 179.65 -0.000004 0.09 179.74 118. D(H 21,C 10,C 4,C 14) -179.42 0.000029 -0.12 -179.54 119. D(H 21,C 10,C 4,C 1) 3.53 -0.000071 0.42 3.95 120. D(C 11,C 10,C 4,C 14) 2.14 0.000070 -0.00 2.13 121. D(C 11,C 10,C 4,C 1) -174.92 -0.000030 0.54 -174.38 122. D(H 22,C 11,C 10,H 21) 0.61 0.000044 -0.02 0.59 123. D(H 22,C 11,C 10,C 4) 179.04 0.000012 -0.14 178.90 124. D(C 12,C 11,C 10,H 21) -179.48 0.000056 0.00 -179.48 125. D(C 12,C 11,C 10,C 4) -1.05 0.000024 -0.12 -1.17 126. D(H 19,C 12,C 11,H 22) 0.39 -0.000003 0.08 0.47 127. D(H 19,C 12,C 11,C 10) -179.52 -0.000015 0.06 -179.45 128. D(C 13,C 12,C 11,H 22) 178.97 -0.000051 0.08 179.06 129. D(C 13,C 12,C 11,C 10) -0.93 -0.000063 0.06 -0.87 130. D(H 20,C 13,C 12,H 19) 0.93 -0.000129 0.49 1.42 131. D(H 20,C 13,C 12,C 11) -177.67 -0.000071 0.49 -177.18 132. D(C 14,C 13,C 12,H 19) -179.60 -0.000056 0.12 -179.48 133. D(C 14,C 13,C 12,C 11) 1.80 0.000002 0.12 1.92 134. D(N 23,C 14,C 13,H 20) 0.40 0.000304 -1.11 -0.70 135. D(C 4,C 14,C 13,H 20) 178.77 0.000174 -0.61 178.16 136. D(C 4,C 14,C 13,C 12) -0.70 0.000090 -0.24 -0.94 137. D(N 23,C 14,C 4,C 10) 177.16 -0.000302 0.68 177.84 138. D(N 23,C 14,C 4,C 1) -5.68 -0.000207 0.15 -5.53 139. D(N 23,C 14,C 13,C 12) -179.06 0.000220 -0.73 -179.80 140. D(C 13,C 14,C 4,C 10) -1.25 -0.000144 0.19 -1.06 141. D(C 13,C 14,C 4,C 1) 175.91 -0.000049 -0.34 175.57 142. D(C 24,N 23,C 5,C 3) -166.92 0.000706 -2.25 -169.18 143. D(C 14,N 23,C 5,C 6) -155.24 0.000121 -0.39 -155.63 144. D(C 14,N 23,C 5,C 3) 25.31 0.000261 -0.25 25.06 145. D(C 24,N 23,C 14,C 13) -14.12 -0.000320 2.42 -11.70 146. D(C 24,N 23,C 14,C 4) 167.52 -0.000208 1.93 169.45 147. D(C 5,N 23,C 14,C 13) 153.34 -0.000285 0.42 153.76 148. D(C 5,N 23,C 14,C 4) -25.02 -0.000172 -0.07 -25.09 149. D(C 24,N 23,C 5,C 6) 12.53 0.000566 -2.39 10.14 150. D(H 27,C 24,N 23,C 14) 97.37 0.000998 -5.97 91.40 151. D(H 27,C 24,N 23,C 5) -70.19 0.000755 -3.97 -74.16 152. D(H 26,C 24,N 23,C 14) -141.34 0.001291 -6.14 -147.48 153. D(H 26,C 24,N 23,C 5) 51.10 0.001048 -4.14 46.96 154. D(H 25,C 24,N 23,C 14) -23.71 0.000977 -5.79 -29.50 155. D(H 25,C 24,N 23,C 5) 168.73 0.000734 -3.79 164.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.085510 -0.845571 -0.120149 C 0.014310 0.154358 -0.545485 H 0.007738 0.023974 -1.638438 C 1.309778 0.777998 -0.147749 C -1.140931 1.016046 -0.160580 C 1.408180 2.176327 -0.173537 C 2.648811 2.775027 0.065578 C 3.761052 1.996413 0.336892 C 3.658896 0.617608 0.395269 C 2.428463 0.023629 0.157642 C -2.381262 0.484412 0.147173 C -3.477012 1.296790 0.391454 C -3.315891 2.670649 0.348808 C -2.075916 3.226273 0.084268 C -0.973916 2.408406 -0.183735 H 2.747331 3.851358 0.046784 H 4.714319 2.480318 0.517304 H 4.527511 0.008671 0.615330 H 2.338125 -1.058068 0.178493 H -4.158192 3.324108 0.545583 H -1.967785 4.301481 0.102055 H -2.493495 -0.595348 0.168627 H -4.443529 0.860414 0.613330 N 0.281518 2.934118 -0.448385 C 0.442708 4.338616 -0.702612 H -0.461519 4.732449 -1.153936 H 1.258279 4.494604 -1.408216 H 0.654883 4.918821 0.201192 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.161591 -1.597898 -0.227049 1 C 6.0000 0 12.011 0.027041 0.291694 -1.030818 2 H 1.0000 0 1.008 0.014622 0.045304 -3.096198 3 C 6.0000 0 12.011 2.475122 1.470203 -0.279204 4 C 6.0000 0 12.011 -2.156047 1.920048 -0.303451 5 C 6.0000 0 12.011 2.661075 4.112662 -0.327937 6 C 6.0000 0 12.011 5.005527 5.244041 0.123924 7 C 6.0000 0 12.011 7.107359 3.772675 0.636633 8 C 6.0000 0 12.011 6.914312 1.167111 0.746951 9 C 6.0000 0 12.011 4.589130 0.044653 0.297900 10 C 6.0000 0 12.011 -4.499934 0.915406 0.278117 11 C 6.0000 0 12.011 -6.570601 2.450577 0.739741 12 C 6.0000 0 12.011 -6.266126 5.046795 0.659152 13 C 6.0000 0 12.011 -3.922913 6.096773 0.159243 14 C 6.0000 0 12.011 -1.840435 4.551228 -0.347210 15 H 1.0000 0 1.008 5.191703 7.278012 0.088408 16 H 1.0000 0 1.008 8.908771 4.687122 0.977562 17 H 1.0000 0 1.008 8.555757 0.016385 1.162806 18 H 1.0000 0 1.008 4.418415 -1.999459 0.337303 19 H 1.0000 0 1.008 -7.857844 6.281653 1.031002 20 H 1.0000 0 1.008 -3.718576 8.128620 0.192856 21 H 1.0000 0 1.008 -4.712023 -1.125044 0.318659 22 H 1.0000 0 1.008 -8.397053 1.625947 1.159027 23 N 7.0000 0 14.007 0.531991 5.544679 -0.847325 24 C 6.0000 0 12.011 0.836596 8.198795 -1.327744 25 H 1.0000 0 1.008 -0.872144 8.943033 -2.180623 26 H 1.0000 0 1.008 2.377802 8.493571 -2.661142 27 H 1.0000 0 1.008 1.237549 9.295224 0.380197 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091206930733 0.00000000 0.00000000 H 2 1 0 1.100721548101 106.13746820 0.00000000 C 2 1 3 1.491764222459 111.01425262 242.13486341 C 2 1 3 1.491723340001 110.97182988 117.88326296 C 4 2 1 1.402024552356 118.22918030 202.85228468 C 6 4 2 1.398135179140 119.09228128 186.32525095 C 7 6 4 1.384533050744 120.36700660 359.37275210 C 8 7 6 1.383816268878 120.61668514 359.03586618 C 4 2 1 1.383398410399 122.21747258 27.11800315 C 5 2 1 1.384113071727 121.97063859 333.69807251 C 11 5 2 1.385748582450 121.50752286 185.62142238 C 12 11 5 1.383932109937 118.97839221 358.83012932 C 13 12 11 1.384282762988 120.57290785 359.13080631 C 14 13 12 1.398261637228 120.51844711 1.91960410 H 7 6 4 1.080994122552 120.28249682 179.77791532 H 8 7 6 1.084171808976 119.20539452 179.86491689 H 9 8 7 1.083385461734 120.62488284 180.48858787 H 10 4 2 1.085663546210 118.70244268 355.42620126 H 13 12 11 1.084066174558 120.15531927 180.54411077 H 14 13 12 1.080777059552 119.06400013 182.81313344 H 11 5 2 1.085788564632 118.61916214 3.94931311 H 12 11 5 1.083423707252 120.35681020 178.90260396 N 6 4 2 1.385336049458 119.48104058 5.64750350 C 24 6 4 1.436394285594 118.60126035 190.79826659 H 25 24 6 1.084630665781 109.58071982 164.92969024 H 25 24 6 1.089662929004 109.79003162 46.94332206 H 25 24 6 1.094768298478 113.19385478 285.82292826 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062082254523 0.00000000 0.00000000 H 2 1 0 2.080062275616 106.13746820 0.00000000 C 2 1 3 2.819025836829 111.01425262 242.13486341 C 2 1 3 2.818948580180 110.97182988 117.88326296 C 4 2 1 2.649442436986 118.22918030 202.85228468 C 6 4 2 2.642092586776 119.09228128 186.32525095 C 7 6 4 2.616388289268 120.36700660 359.37275210 C 8 7 6 2.615033767845 120.61668514 359.03586618 C 4 2 1 2.614244129756 122.21747258 27.11800315 C 5 2 1 2.615594643945 121.97063859 333.69807251 C 11 5 2 2.618685311299 121.50752286 185.62142238 C 12 11 5 2.615252675720 118.97839221 358.83012932 C 13 12 11 2.615915313955 120.57290785 359.13080631 C 14 13 12 2.642331557929 120.51844711 1.91960410 H 7 6 4 2.042782844002 120.28249682 179.77791532 H 8 7 6 2.048787801083 119.20539452 179.86491689 H 9 8 7 2.047301820149 120.62488284 180.48858787 H 10 4 2 2.051606775919 118.70244268 355.42620126 H 13 12 11 2.048588180962 120.15531927 180.54411077 H 14 13 12 2.042372654378 119.06400013 182.81313344 H 11 5 2 2.051843026498 118.61916214 3.94931311 H 12 11 5 2.047374093704 120.35681020 178.90260396 N 6 4 2 2.617905736924 119.48104058 5.64750350 C 24 6 4 2.714391820103 118.60126035 190.79826659 H 25 24 6 2.049654914778 109.58071982 164.92969024 H 25 24 6 2.059164514103 109.79003162 46.94332206 H 25 24 6 2.068812264222 113.19385478 285.82292826 ************************************************************ * 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 ... 5.725e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.095 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 ... 132.46 (61.04%) Average number of basis functions per batch ... 341.85 (62.96%) Average number of large shells per batch ... 98.25 (74.17%) Average number of large basis fcns per batch ... 246.74 (72.18%) Maximum spatial batch extension ... 18.88, 15.56, 14.94 au Average spatial batch extension ... 0.41, 0.41, 0.45 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) ... 11674 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11674 Total number of batches ... 195 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 140.85 (64.91%) Average number of basis functions per batch ... 367.38 (67.66%) Average number of large shells per batch ... 106.69 (75.75%) Average number of large basis fcns per batch ... 271.31 (73.85%) Maximum spatial batch extension ... 13.48, 14.15, 16.17 au Average spatial batch extension ... 0.54, 0.54, 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) ... 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 ... 242 Average number of points per batch ... 60 Average number of grid points per atom ... 527 Average number of shells per batch ... 139.91 (64.47%) Average number of basis functions per batch ... 363.78 (66.99%) Average number of large shells per batch ... 105.09 (75.12%) Average number of large basis fcns per batch ... 265.97 (73.11%) Maximum spatial batch extension ... 13.72, 15.67, 17.79 au Average spatial batch extension ... 0.49, 0.48, 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) ... 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 ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 989 Average number of shells per batch ... 133.56 (61.55%) Average number of basis functions per batch ... 344.93 (63.52%) Average number of large shells per batch ... 99.33 (74.37%) Average number of large basis fcns per batch ... 250.14 (72.52%) Maximum spatial batch extension ... 19.82, 15.07, 14.92 au Average spatial batch extension ... 0.44, 0.42, 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 = 0.551 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 ... 1617.4579 GEPOL Surface-area ... 824.0579 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 -594.9810960576 0.000000000000 0.00083076 0.00001657 0.0042580 0.005422233 1 -594.9814870253 -0.000390967676 0.00195781 0.00003129 0.0038474 0.004897471 2 -594.9821204350 -0.000633409705 0.00309249 0.00005078 0.0030875 0.003928027 3 -594.9828494409 -0.000729005893 0.00502236 0.00007808 0.0018538 0.002357014 *** 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 -594.98326068 -0.0004112388 0.000042 0.000042 0.000047 0.000001 *** Restarting incremental Fock matrix formation *** 5 -594.98326070 -0.0000000174 0.000013 0.000062 0.000038 0.000000 6 -594.98326069 0.0000000085 0.000026 0.000044 0.000015 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) ... 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 ... 121.12 (55.82%) Average number of basis functions per batch ... 308.72 (56.85%) Average number of large shells per batch ... 88.20 (72.82%) Average number of large basis fcns per batch ... 217.75 (70.53%) Maximum spatial batch extension ... 21.09, 16.14, 13.54 au Average spatial batch extension ... 0.27, 0.28, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.001085063 Integrated number of electrons ... 104.000149474 Previous integrated no of electrons ... 104.014009810 Old exchange energy = -9.749365299 Eh New exchange energy = -9.749301815 Eh Exchange energy change after final integration = 0.000063483 Eh Total energy after final integration = -594.982112152 Eh Final COS-X integration done in = 13.260 sec Total Energy : -594.98211215 Eh -16190.28637 eV Last Energy change ... -1.0165e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 16 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.982112152076 ------------------------- -------------------- ************************************************************ * 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 : 0.000051004 0.000038177 -0.000054568 2 C : 0.000055694 -0.000199510 -0.000313688 3 H : -0.000084588 -0.000020907 -0.000119669 4 C : -0.000984601 -0.000164137 0.000036138 5 C : 0.001041307 -0.000109520 -0.000176975 6 C : -0.003779457 0.001680958 0.000691465 7 C : 0.001127723 0.001250880 -0.000170558 8 C : 0.000095140 0.000078744 -0.000089878 9 C : -0.000432275 0.000174001 -0.000030339 10 C : 0.000113096 -0.000056667 0.000298857 11 C : -0.000327812 0.000051216 0.000325615 12 C : 0.000439233 -0.000119583 -0.000112951 13 C : 0.000159109 0.000241995 -0.000274092 14 C : -0.001322271 0.001012180 0.000436912 15 C : 0.003982935 0.000309295 -0.001949246 16 H : -0.000445474 -0.000322514 -0.000251396 17 H : 0.000070506 -0.000258336 0.000117842 18 H : 0.000058109 -0.000008235 -0.000006810 19 H : 0.000144438 0.000017189 -0.000033062 20 H : -0.000140278 -0.000229382 0.000089264 21 H : 0.000311291 -0.000419038 0.000032868 22 H : -0.000194438 0.000074502 -0.000052291 23 H : -0.000055076 0.000040244 0.000034836 24 N : -0.001420689 -0.001511925 0.002247189 25 C : 0.000680862 -0.001315922 -0.000167866 26 H : 0.000705019 -0.000304689 0.001285410 27 H : -0.000533459 0.000398504 -0.000381201 28 H : 0.000346057 -0.000288962 -0.000833290 Difference to translation invariance: : -0.0003388954 0.0000385576 0.0005785177 Norm of the cartesian gradient ... 0.0079121793 RMS gradient ... 0.0008632895 MAX gradient ... 0.0039829345 ------- TIMINGS ------- Total SCF gradient time ... 24.961 sec One electron gradient .... 0.284 sec ( 1.1%) Prescreening matrices .... 0.265 sec ( 1.1%) RI-J Coulomb gradient .... 2.294 sec ( 9.2%) COSX gradient .... 13.481 sec ( 54.0%) XC gradient .... 5.926 sec ( 23.7%) CPCM gradient .... 2.019 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.997 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.982112152 Eh Current gradient norm .... 0.007912179 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 .... 0.963345570 Lowest eigenvalues of augmented Hessian: -0.000587681 0.005949088 0.016044376 0.017326686 0.020117427 Length of the computed step .... 0.278470699 The final length of the internal step .... 0.278470699 Converting the step to cartesian space: Initial RMS(Int)= 0.0223673048 Transforming coordinates: Iter 0: RMS(Cart)= 0.0407932721 RMS(Int)= 0.8731582032 Iter 1: RMS(Cart)= 0.0020432685 RMS(Int)= 0.0013858565 Iter 2: RMS(Cart)= 0.0002040312 RMS(Int)= 0.0001130265 Iter 3: RMS(Cart)= 0.0000211366 RMS(Int)= 0.0000145923 Iter 4: RMS(Cart)= 0.0000021691 RMS(Int)= 0.0000012404 Iter 5: RMS(Cart)= 0.0000002244 RMS(Int)= 0.0000001523 Iter 6: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000136 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005149097 0.0000050000 NO RMS gradient 0.0005582023 0.0001000000 NO MAX gradient 0.0037821634 0.0003000000 NO RMS step 0.0223673048 0.0020000000 NO MAX step 0.1285449890 0.0040000000 NO ........................................................ Max(Bonds) 0.0039 Max(Angles) 0.73 Max(Dihed) 7.37 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) 1.0912 -0.000064 0.0002 1.0914 2. B(H 2,C 1) 1.1007 0.000135 -0.0003 1.1004 3. B(C 3,C 1) 1.4918 -0.000607 0.0011 1.4929 4. B(C 4,C 1) 1.4917 -0.000583 0.0010 1.4927 5. B(C 5,C 3) 1.4020 0.000074 0.0013 1.4034 6. B(C 6,C 5) 1.3981 0.000809 0.0001 1.3982 7. B(C 7,C 6) 1.3845 0.000034 0.0000 1.3846 8. B(C 8,C 7) 1.3838 0.000014 -0.0005 1.3833 9. B(C 9,C 8) 1.3868 -0.000021 0.0003 1.3871 10. B(C 9,C 3) 1.3834 0.000116 -0.0008 1.3826 11. B(C 10,C 4) 1.3841 0.000236 -0.0010 1.3831 12. B(C 11,C 10) 1.3857 -0.000286 0.0006 1.3864 13. B(C 12,C 11) 1.3839 -0.000034 -0.0004 1.3836 14. B(C 13,C 12) 1.3843 -0.000222 0.0004 1.3846 15. B(C 14,C 4) 1.4025 0.000236 0.0010 1.4035 16. B(C 14,C 13) 1.3983 0.001027 -0.0002 1.3980 17. B(H 15,C 6) 1.0810 -0.000354 0.0005 1.0815 18. B(H 16,C 7) 1.0842 -0.000025 0.0002 1.0843 19. B(H 17,C 8) 1.0834 0.000054 -0.0002 1.0831 20. B(H 18,C 9) 1.0857 -0.000034 0.0002 1.0858 21. B(H 19,C 12) 1.0841 -0.000028 0.0002 1.0842 22. B(H 20,C 13) 1.0808 -0.000388 0.0007 1.0814 23. B(H 21,C 10) 1.0858 -0.000053 0.0002 1.0860 24. B(H 22,C 11) 1.0834 0.000028 -0.0002 1.0832 25. B(N 23,C 14) 1.3866 -0.003470 0.0027 1.3893 26. B(N 23,C 5) 1.3853 -0.003782 0.0039 1.3892 27. B(C 24,N 23) 1.4364 -0.001315 0.0018 1.4382 28. B(H 25,C 24) 1.0846 -0.001227 0.0026 1.0873 29. B(H 26,C 24) 1.0897 -0.000070 -0.0013 1.0884 30. B(H 27,C 24) 1.0948 -0.000801 0.0019 1.0967 31. A(H 0,C 1,H 2) 106.14 -0.000137 -0.03 106.11 32. A(H 0,C 1,C 3) 111.01 0.000362 -0.04 110.97 33. A(H 2,C 1,C 3) 108.63 0.000282 -0.08 108.55 34. A(H 0,C 1,C 4) 110.97 0.000490 -0.11 110.86 35. A(H 2,C 1,C 4) 108.66 0.000141 0.01 108.67 36. A(C 3,C 1,C 4) 111.24 -0.001093 0.23 111.47 37. A(C 5,C 3,C 9) 119.42 -0.000281 0.11 119.53 38. A(C 1,C 3,C 9) 122.22 0.000461 -0.05 122.17 39. A(C 1,C 3,C 5) 118.23 -0.000192 -0.09 118.14 40. A(C 1,C 4,C 14) 118.49 0.000051 -0.13 118.36 41. A(C 1,C 4,C 10) 121.97 0.000151 0.02 121.99 42. A(C 10,C 4,C 14) 119.45 -0.000204 0.09 119.54 43. A(C 6,C 5,N 23) 121.42 -0.000949 0.27 121.69 44. A(C 3,C 5,N 23) 119.48 0.000601 -0.07 119.41 45. A(C 3,C 5,C 6) 119.09 0.000346 -0.23 118.86 46. A(C 7,C 6,H 15) 119.35 0.000626 -0.29 119.06 47. A(C 5,C 6,H 15) 120.28 -0.000307 0.22 120.50 48. A(C 5,C 6,C 7) 120.37 -0.000319 0.07 120.43 49. A(C 8,C 7,H 16) 120.17 -0.000204 0.05 120.22 50. A(C 6,C 7,H 16) 119.21 0.000351 -0.21 119.00 51. A(C 6,C 7,C 8) 120.62 -0.000147 0.16 120.78 52. A(C 9,C 8,H 17) 120.36 -0.000182 0.10 120.46 53. A(C 7,C 8,H 17) 120.62 -0.000260 0.12 120.75 54. A(C 7,C 8,C 9) 119.01 0.000441 -0.22 118.79 55. A(C 8,C 9,H 18) 119.82 -0.000131 0.03 119.85 56. A(C 3,C 9,H 18) 118.70 0.000174 -0.14 118.56 57. A(C 3,C 9,C 8) 121.45 -0.000049 0.11 121.56 58. A(C 11,C 10,H 21) 119.85 -0.000201 0.05 119.90 59. A(C 4,C 10,H 21) 118.62 0.000145 -0.15 118.47 60. A(C 4,C 10,C 11) 121.51 0.000053 0.09 121.60 61. A(C 12,C 11,H 22) 120.66 -0.000224 0.12 120.78 62. A(C 10,C 11,H 22) 120.36 -0.000119 0.08 120.44 63. A(C 10,C 11,C 12) 118.98 0.000344 -0.20 118.78 64. A(C 11,C 12,H 19) 120.16 -0.000251 0.06 120.21 65. A(C 11,C 12,C 13) 120.57 -0.000057 0.14 120.72 66. A(C 13,C 12,H 19) 119.26 0.000306 -0.20 119.06 67. A(C 12,C 13,C 14) 120.52 -0.000131 0.03 120.55 68. A(C 14,C 13,H 20) 120.41 -0.000291 0.23 120.64 69. A(C 12,C 13,H 20) 119.06 0.000422 -0.27 118.80 70. A(C 4,C 14,C 13) 118.92 -0.000008 -0.16 118.77 71. A(C 13,C 14,N 23) 121.90 -0.000205 0.16 122.05 72. A(C 4,C 14,N 23) 119.17 0.000212 0.01 119.18 73. A(C 14,N 23,C 24) 120.41 0.001364 -0.73 119.68 74. A(C 5,N 23,C 24) 118.60 -0.001682 0.32 118.92 75. A(C 5,N 23,C 14) 119.41 0.000345 -0.05 119.36 76. A(H 26,C 24,H 27) 108.28 -0.000318 -0.18 108.11 77. A(H 25,C 24,H 27) 108.22 -0.000217 0.12 108.34 78. A(N 23,C 24,H 27) 113.19 0.000228 0.24 113.43 79. A(H 25,C 24,H 26) 107.61 -0.000136 0.41 108.02 80. A(N 23,C 24,H 26) 109.79 0.000679 -0.21 109.58 81. A(N 23,C 24,H 25) 109.58 -0.000265 -0.35 109.23 82. D(C 5,C 3,C 1,H 2) 86.51 -0.000199 0.11 86.62 83. D(C 9,C 3,C 1,H 2) -89.22 0.000007 0.05 -89.17 84. D(C 9,C 3,C 1,H 0) 27.12 0.000214 -0.05 27.07 85. D(C 5,C 3,C 1,C 4) -33.05 0.000112 0.01 -33.04 86. D(C 5,C 3,C 1,H 0) -157.15 0.000008 0.01 -157.14 87. D(C 9,C 3,C 1,C 4) 151.22 0.000318 -0.05 151.17 88. D(C 10,C 4,C 1,H 0) -26.30 -0.000147 -0.24 -26.55 89. D(C 14,C 4,C 1,C 3) 33.03 -0.000137 0.02 33.06 90. D(C 14,C 4,C 1,H 2) -86.51 0.000090 -0.03 -86.53 91. D(C 10,C 4,C 1,H 2) 90.03 0.000048 -0.33 89.71 92. D(C 10,C 4,C 1,C 3) -150.43 -0.000179 -0.28 -150.71 93. D(C 14,C 4,C 1,H 0) 157.16 -0.000106 0.06 157.22 94. D(C 6,C 5,C 3,C 9) 2.18 0.000341 -0.76 1.42 95. D(C 6,C 5,C 3,C 1) -173.67 0.000509 -0.82 -174.50 96. D(N 23,C 5,C 3,C 1) 5.65 0.000262 -0.23 5.42 97. D(N 23,C 5,C 3,C 9) -178.50 0.000094 -0.17 -178.67 98. D(H 15,C 6,C 5,N 23) 0.47 -0.000018 0.31 0.78 99. D(H 15,C 6,C 5,C 3) 179.78 -0.000259 0.92 180.70 100. D(C 7,C 6,C 5,N 23) -179.94 -0.000034 0.10 -179.83 101. D(C 7,C 6,C 5,C 3) -0.63 -0.000276 0.71 0.08 102. D(H 16,C 7,C 6,H 15) -0.54 0.000056 -0.41 -0.95 103. D(H 16,C 7,C 6,C 5) 179.86 0.000076 -0.20 179.66 104. D(C 8,C 7,C 6,H 15) 178.63 0.000022 -0.43 178.21 105. D(C 8,C 7,C 6,C 5) -0.96 0.000042 -0.22 -1.18 106. D(H 17,C 8,C 7,H 16) -0.35 -0.000051 0.14 -0.21 107. D(H 17,C 8,C 7,C 6) -179.51 -0.000022 0.16 -179.35 108. D(C 9,C 8,C 7,H 16) -179.86 0.000095 -0.23 -180.09 109. D(C 9,C 8,C 7,C 6) 0.97 0.000124 -0.21 0.77 110. D(H 18,C 9,C 3,C 1) -4.57 -0.000192 0.03 -4.54 111. D(C 8,C 9,C 3,C 5) -2.21 -0.000178 0.34 -1.88 112. D(C 8,C 9,C 3,C 1) 173.47 -0.000382 0.38 173.85 113. D(H 18,C 9,C 8,H 17) -0.86 -0.000089 0.13 -0.73 114. D(H 18,C 9,C 8,C 7) 178.65 -0.000235 0.49 179.15 115. D(C 3,C 9,C 8,H 17) -178.89 0.000098 -0.22 -179.10 116. D(C 3,C 9,C 8,C 7) 0.63 -0.000048 0.15 0.78 117. D(H 18,C 9,C 3,C 5) 179.74 0.000012 -0.01 179.73 118. D(H 21,C 10,C 4,C 14) -179.54 -0.000033 0.05 -179.49 119. D(H 21,C 10,C 4,C 1) 3.95 0.000000 0.36 4.31 120. D(C 11,C 10,C 4,C 14) 2.13 0.000075 -0.07 2.06 121. D(C 11,C 10,C 4,C 1) -174.38 0.000108 0.24 -174.14 122. D(H 22,C 11,C 10,H 21) 0.59 0.000068 -0.16 0.44 123. D(H 22,C 11,C 10,C 4) 178.90 -0.000036 -0.04 178.86 124. D(C 12,C 11,C 10,H 21) -179.48 0.000067 -0.08 -179.56 125. D(C 12,C 11,C 10,C 4) -1.17 -0.000037 0.03 -1.14 126. D(H 19,C 12,C 11,H 22) 0.47 0.000039 -0.05 0.42 127. D(H 19,C 12,C 11,C 10) -179.46 0.000040 -0.12 -179.58 128. D(C 13,C 12,C 11,H 22) 179.06 -0.000047 0.13 179.19 129. D(C 13,C 12,C 11,C 10) -0.87 -0.000047 0.06 -0.81 130. D(H 20,C 13,C 12,H 19) 1.41 0.000016 0.24 1.65 131. D(H 20,C 13,C 12,C 11) -177.19 0.000109 0.06 -177.13 132. D(C 14,C 13,C 12,H 19) -179.48 -0.000021 0.07 -179.41 133. D(C 14,C 13,C 12,C 11) 1.92 0.000072 -0.10 1.82 134. D(N 23,C 14,C 13,H 20) -0.71 0.000013 -0.58 -1.29 135. D(C 4,C 14,C 13,H 20) 178.16 -0.000058 -0.10 178.05 136. D(C 4,C 14,C 13,C 12) -0.94 -0.000027 0.07 -0.87 137. D(N 23,C 14,C 4,C 10) 177.84 -0.000118 0.48 178.33 138. D(N 23,C 14,C 4,C 1) -5.53 -0.000146 0.19 -5.34 139. D(N 23,C 14,C 13,C 12) -179.80 0.000044 -0.41 -180.21 140. D(C 13,C 14,C 4,C 10) -1.06 -0.000044 0.03 -1.03 141. D(C 13,C 14,C 4,C 1) 175.58 -0.000072 -0.27 175.30 142. D(C 24,N 23,C 5,C 3) -169.20 0.000430 -2.15 -171.35 143. D(C 14,N 23,C 5,C 6) -155.63 -0.000128 0.91 -154.72 144. D(C 14,N 23,C 5,C 3) 25.06 0.000116 0.32 25.38 145. D(C 24,N 23,C 14,C 13) -11.70 -0.000085 2.56 -9.14 146. D(C 24,N 23,C 14,C 4) 169.43 -0.000012 2.09 171.52 147. D(C 5,N 23,C 14,C 13) 153.77 -0.000210 0.17 153.94 148. D(C 5,N 23,C 14,C 4) -25.10 -0.000137 -0.30 -25.40 149. D(C 24,N 23,C 5,C 6) 10.10 0.000186 -1.55 8.55 150. D(H 27,C 24,N 23,C 14) 91.41 0.000528 -7.16 84.25 151. D(H 27,C 24,N 23,C 5) -74.18 0.000366 -4.75 -78.92 152. D(H 26,C 24,N 23,C 14) -147.47 0.000762 -7.37 -154.83 153. D(H 26,C 24,N 23,C 5) 46.94 0.000600 -4.95 41.99 154. D(H 25,C 24,N 23,C 14) -29.48 0.000841 -7.21 -36.69 155. D(H 25,C 24,N 23,C 5) 164.93 0.000680 -4.80 160.13 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.085063 -0.844278 -0.105354 C 0.013863 0.152516 -0.538739 H 0.001798 0.013483 -1.630256 C 1.314369 0.776057 -0.153740 C -1.141039 1.016467 -0.154022 C 1.414101 2.175319 -0.190504 C 2.655705 2.770247 0.053587 C 3.766354 1.989312 0.324971 C 3.665222 0.610922 0.384010 C 2.431859 0.020887 0.150274 C -2.380192 0.487046 0.157878 C -3.477887 1.299287 0.397232 C -3.315014 2.672180 0.343401 C -2.075791 3.227322 0.072485 C -0.972593 2.409441 -0.189283 H 2.760222 3.846676 0.042903 H 4.718991 2.474847 0.505284 H 4.532253 0.001079 0.606631 H 2.335795 -1.060325 0.178714 H -4.156218 3.329286 0.533492 H -1.973433 4.303841 0.084217 H -2.488960 -0.593075 0.188399 H -4.444062 0.864067 0.621994 N 0.283484 2.933126 -0.468954 C 0.431834 4.346578 -0.689122 H -0.438167 4.718748 -1.224576 H 1.310083 4.529503 -1.305382 H 0.539427 4.923324 0.237421 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.160746 -1.595455 -0.199090 1 C 6.0000 0 12.011 0.026197 0.288214 -1.018070 2 H 1.0000 0 1.008 0.003397 0.025479 -3.080737 3 C 6.0000 0 12.011 2.483797 1.466536 -0.290527 4 C 6.0000 0 12.011 -2.156252 1.920844 -0.291060 5 C 6.0000 0 12.011 2.672264 4.110757 -0.359999 6 C 6.0000 0 12.011 5.018555 5.235008 0.101265 7 C 6.0000 0 12.011 7.117377 3.759255 0.614106 8 C 6.0000 0 12.011 6.926265 1.154476 0.725674 9 C 6.0000 0 12.011 4.595547 0.039470 0.283977 10 C 6.0000 0 12.011 -4.497911 0.920383 0.298347 11 C 6.0000 0 12.011 -6.572254 2.455296 0.750660 12 C 6.0000 0 12.011 -6.264468 5.049689 0.648934 13 C 6.0000 0 12.011 -3.922677 6.098754 0.136976 14 C 6.0000 0 12.011 -1.837934 4.553184 -0.357693 15 H 1.0000 0 1.008 5.216063 7.269163 0.081075 16 H 1.0000 0 1.008 8.917601 4.676782 0.954848 17 H 1.0000 0 1.008 8.564716 0.002038 1.146366 18 H 1.0000 0 1.008 4.414013 -2.003724 0.337721 19 H 1.0000 0 1.008 -7.854114 6.291439 1.008154 20 H 1.0000 0 1.008 -3.729248 8.133081 0.159147 21 H 1.0000 0 1.008 -4.703453 -1.120749 0.356022 22 H 1.0000 0 1.008 -8.398060 1.632849 1.175397 23 N 7.0000 0 14.007 0.535707 5.542804 -0.886195 24 C 6.0000 0 12.011 0.816049 8.213841 -1.302252 25 H 1.0000 0 1.008 -0.828016 8.917141 -2.314113 26 H 1.0000 0 1.008 2.475699 8.559520 -2.466815 27 H 1.0000 0 1.008 1.019369 9.303734 0.448660 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091425183408 0.00000000 0.00000000 H 2 1 0 1.100401762591 106.11038236 0.00000000 C 2 1 3 1.492763662266 110.98025796 242.26170895 C 2 1 3 1.492721287353 110.86255198 117.83018241 C 4 2 1 1.403292806751 118.14268330 202.86241055 C 6 4 2 1.398249070988 118.86799208 185.50653323 C 7 6 4 1.384575078832 120.43281936 0.08116826 C 8 7 6 1.383355514587 120.77863564 358.81322184 C 4 2 1 1.382566498592 122.18993809 27.06557719 C 5 2 1 1.383136944755 121.98718860 333.45002551 C 11 5 2 1.386348113140 121.60354402 185.86845411 C 12 11 5 1.383568980588 118.77937105 358.86343791 C 13 12 11 1.384647859401 120.71721428 359.18556366 C 14 13 12 1.398033694820 120.55158704 1.81485271 H 7 6 4 1.081543702557 120.50106858 180.69517930 H 8 7 6 1.084331286136 118.99762482 179.65806320 H 9 8 7 1.083149135985 120.74775170 180.64745910 H 10 4 2 1.085843219680 118.56346346 355.46928615 H 13 12 11 1.084226465252 120.21379016 180.42281370 H 14 13 12 1.081438148209 118.79577132 182.87264679 H 11 5 2 1.086011938267 118.47382210 4.31275121 H 12 11 5 1.083248793511 120.44063939 178.86223307 N 6 4 2 1.389280733380 119.42692483 5.41522721 C 24 6 4 1.438168445401 118.87034133 188.62241829 H 25 24 6 1.087255205928 109.22464124 160.12713554 H 25 24 6 1.088374793753 109.57880259 41.98190415 H 25 24 6 1.096674263324 113.43117123 281.07212149 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062494692305 0.00000000 0.00000000 H 2 1 0 2.079457968581 106.11038236 0.00000000 C 2 1 3 2.820914504351 110.98025796 242.26170895 C 2 1 3 2.820834427372 110.86255198 117.83018241 C 4 2 1 2.651839090461 118.14268330 202.86241055 C 6 4 2 2.642307811178 118.86799208 185.50653323 C 7 6 4 2.616467710846 120.43281936 0.08116826 C 8 7 6 2.614163068420 120.77863564 358.81322184 C 4 2 1 2.612672044273 122.18993809 27.06557719 C 5 2 1 2.613750031295 121.98718860 333.45002551 C 11 5 2 2.619818260112 121.60354402 185.86845411 C 12 11 5 2.614566460700 118.77937105 358.86343791 C 13 12 11 2.616605246189 120.71721428 359.18556366 C 14 13 12 2.641900809204 120.55158704 1.81485271 H 7 6 4 2.043821399700 120.50106858 180.69517930 H 8 7 6 2.049089169239 118.99762482 179.65806320 H 9 8 7 2.046855229204 120.74775170 180.64745910 H 10 4 2 2.051946309570 118.56346346 355.46928615 H 13 12 11 2.048891086475 120.21379016 180.42281370 H 14 13 12 2.043621930890 118.79577132 182.87264679 H 11 5 2 2.052265141494 118.47382210 4.31275121 H 12 11 5 2.047043554637 120.44063939 178.86223307 N 6 4 2 2.625360109221 119.42692483 5.41522721 C 24 6 4 2.717744496255 118.87034133 188.62241829 H 25 24 6 2.054614576883 109.22464124 160.12713554 H 25 24 6 2.056730291256 109.57880259 41.98190415 H 25 24 6 2.072414015801 113.43117123 281.07212149 ************************************************************ * 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 ... 5.739e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.094 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) ... 31664 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31664 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1131 Average number of shells per batch ... 132.63 (61.12%) Average number of basis functions per batch ... 342.63 (63.10%) Average number of large shells per batch ... 98.25 (74.07%) Average number of large basis fcns per batch ... 246.28 (71.88%) Maximum spatial batch extension ... 18.36, 15.65, 15.41 au Average spatial batch extension ... 0.41, 0.40, 0.44 au Time for grid setup = 0.152 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) ... 11673 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11673 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 ... 141.23 (65.08%) Average number of basis functions per batch ... 368.85 (67.93%) Average number of large shells per batch ... 107.19 (75.90%) Average number of large basis fcns per batch ... 272.88 (73.98%) Maximum spatial batch extension ... 12.24, 14.16, 16.08 au Average spatial batch extension ... 0.54, 0.53, 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) ... 14751 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14751 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 ... 139.75 (64.40%) Average number of basis functions per batch ... 363.19 (66.89%) Average number of large shells per batch ... 105.19 (75.27%) Average number of large basis fcns per batch ... 266.19 (73.29%) Maximum spatial batch extension ... 13.69, 15.65, 17.17 au Average spatial batch extension ... 0.48, 0.47, 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) ... 27711 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27711 Total number of batches ... 447 Average number of points per batch ... 61 Average number of grid points per atom ... 990 Average number of shells per batch ... 133.72 (61.62%) Average number of basis functions per batch ... 345.37 (63.60%) Average number of large shells per batch ... 99.47 (74.39%) Average number of large basis fcns per batch ... 249.96 (72.38%) Maximum spatial batch extension ... 17.65, 15.07, 14.92 au Average spatial batch extension ... 0.44, 0.43, 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 = 0.557 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 ... 811 GEPOL Volume ... 1619.4943 GEPOL Surface-area ... 825.1787 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 -594.9808079241 0.000000000000 0.00111789 0.00001932 0.0054065 0.005875958 1 -594.9812751603 -0.000467236204 0.00243291 0.00003676 0.0048875 0.005310152 2 -594.9820363893 -0.000761229053 0.00425618 0.00006079 0.0039147 0.004250992 3 -594.9829063418 -0.000869952536 0.00689213 0.00009415 0.0023513 0.002551037 *** 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 -594.98339717 -0.0004908286 0.000018 0.000018 0.000057 0.000001 *** Restarting incremental Fock matrix formation *** 5 -594.98339727 -0.0000000954 0.000010 0.000045 0.000023 0.000001 6 -594.98339724 0.0000000246 0.000020 0.000038 0.000020 0.000000 7 -594.98339727 -0.0000000275 0.000003 0.000014 0.000005 0.000000 8 -594.98339727 -0.0000000027 0.000004 0.000008 0.000006 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) ... 120957 ( 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 ... 120957 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 ... 120.68 (55.61%) Average number of basis functions per batch ... 307.88 (56.70%) Average number of large shells per batch ... 88.11 (73.01%) Average number of large basis fcns per batch ... 217.57 (70.67%) Maximum spatial batch extension ... 23.78, 14.85, 13.61 au Average spatial batch extension ... 0.27, 0.28, 0.28 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000910351 Integrated number of electrons ... 104.000190309 Previous integrated no of electrons ... 104.012921927 Old exchange energy = -9.748459835 Eh New exchange energy = -9.748394940 Eh Exchange energy change after final integration = 0.000064895 Eh Total energy after final integration = -594.982422021 Eh Final COS-X integration done in = 13.142 sec Total Energy : -594.98242202 Eh -16190.29480 eV Last Energy change ... 4.4092e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 27 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.982422021190 ------------------------- -------------------- ************************************************************ * 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 : -0.000073915 -0.000044819 0.000026380 2 C : 0.000041128 0.000112362 -0.000761646 3 H : 0.000086333 -0.000091922 0.000040796 4 C : 0.000547974 -0.001664763 0.000973272 5 C : -0.000558574 -0.001113516 0.000636174 6 C : -0.002397132 0.001408952 -0.000370602 7 C : 0.001480008 0.000734766 -0.000037335 8 C : -0.000569742 -0.000346521 -0.000056450 9 C : 0.000524586 -0.000049182 0.000085935 10 C : -0.000253231 0.000741679 -0.000123977 11 C : 0.000105263 0.000830969 -0.000027408 12 C : -0.000541113 -0.000334009 0.000149042 13 C : 0.000657010 -0.000036057 -0.000252701 14 C : -0.001656565 0.000135678 0.000105663 15 C : 0.002794574 0.001243686 -0.001238378 16 H : -0.000130996 0.000014866 -0.000193109 17 H : 0.000079576 -0.000095837 -0.000004412 18 H : -0.000031192 0.000032694 0.000087843 19 H : -0.000010867 -0.000054250 0.000022149 20 H : -0.000099278 -0.000046090 0.000005892 21 H : -0.000133587 0.000006496 0.000443191 22 H : -0.000000935 -0.000044462 -0.000008805 23 H : -0.000019281 0.000051008 -0.000022345 24 N : -0.001381361 -0.001252334 0.000266573 25 C : 0.000916896 -0.000723561 -0.000334485 26 H : -0.000475985 -0.000471320 0.000655860 27 H : 0.000278057 0.000189466 0.000493884 28 H : 0.000295634 0.000777566 -0.000135249 Difference to translation invariance: : -0.0005267147 -0.0000884533 0.0004257504 Norm of the cartesian gradient ... 0.0064135388 RMS gradient ... 0.0006997745 MAX gradient ... 0.0027945737 ------- TIMINGS ------- Total SCF gradient time ... 24.589 sec One electron gradient .... 0.283 sec ( 1.2%) Prescreening matrices .... 0.265 sec ( 1.1%) RI-J Coulomb gradient .... 2.291 sec ( 9.3%) COSX gradient .... 13.120 sec ( 53.4%) XC gradient .... 5.898 sec ( 24.0%) CPCM gradient .... 2.012 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.023 sec ( 0.1%) Potential .... 1.990 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 .... -594.982422021 Eh Current gradient norm .... 0.006413539 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 .... 0.997511364 Lowest eigenvalues of augmented Hessian: -0.000098091 0.005546363 0.016060360 0.017315317 0.020104094 Length of the computed step .... 0.070681783 The final length of the internal step .... 0.070681783 Converting the step to cartesian space: Initial RMS(Int)= 0.0056772974 Transforming coordinates: Iter 0: RMS(Cart)= 0.0133234968 RMS(Int)= 0.0056739784 Iter 1: RMS(Cart)= 0.0001048679 RMS(Int)= 0.0000664362 Iter 2: RMS(Cart)= 0.0000019653 RMS(Int)= 0.0000010905 Iter 3: RMS(Cart)= 0.0000000426 RMS(Int)= 0.0000000299 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003098691 0.0000050000 NO RMS gradient 0.0003510811 0.0001000000 NO MAX gradient 0.0014134211 0.0003000000 NO RMS step 0.0056772974 0.0020000000 NO MAX step 0.0282115931 0.0040000000 NO ........................................................ Max(Bonds) 0.0022 Max(Angles) 0.23 Max(Dihed) 1.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0914 0.000047 -0.0000 1.0914 2. B(H 2,C 1) 1.1004 -0.000014 -0.0000 1.1004 3. B(C 3,C 1) 1.4928 0.000220 -0.0000 1.4928 4. B(C 4,C 1) 1.4927 0.000321 -0.0002 1.4925 5. B(C 5,C 3) 1.4033 0.000934 -0.0007 1.4026 6. B(C 6,C 5) 1.3982 0.001245 -0.0011 1.3972 7. B(C 7,C 6) 1.3846 0.000044 -0.0000 1.3846 8. B(C 8,C 7) 1.3834 -0.000168 0.0001 1.3835 9. B(C 9,C 8) 1.3871 0.000135 -0.0000 1.3870 10. B(C 9,C 3) 1.3826 -0.000310 0.0002 1.3828 11. B(C 10,C 4) 1.3831 -0.000108 -0.0000 1.3831 12. B(C 11,C 10) 1.3863 -0.000128 0.0002 1.3866 13. B(C 12,C 11) 1.3836 -0.000146 0.0001 1.3837 14. B(C 13,C 12) 1.3846 -0.000309 0.0003 1.3850 15. B(C 14,C 4) 1.4036 0.001014 -0.0008 1.4027 16. B(C 14,C 13) 1.3980 0.001413 -0.0013 1.3967 17. B(H 15,C 6) 1.0815 0.000006 0.0000 1.0816 18. B(H 16,C 7) 1.0843 0.000039 -0.0000 1.0843 19. B(H 17,C 8) 1.0831 -0.000015 -0.0000 1.0831 20. B(H 18,C 9) 1.0858 0.000054 -0.0001 1.0858 21. B(H 19,C 12) 1.0842 0.000037 -0.0000 1.0842 22. B(H 20,C 13) 1.0814 0.000007 0.0001 1.0815 23. B(H 21,C 10) 1.0860 0.000035 -0.0000 1.0860 24. B(H 22,C 11) 1.0832 -0.000030 0.0000 1.0833 25. B(N 23,C 14) 1.3893 -0.001175 0.0020 1.3913 26. B(N 23,C 5) 1.3893 -0.001177 0.0022 1.3915 27. B(C 24,N 23) 1.4382 -0.000193 0.0007 1.4388 28. B(H 25,C 24) 1.0873 -0.000113 0.0006 1.0879 29. B(H 26,C 24) 1.0884 0.000002 -0.0000 1.0883 30. B(H 27,C 24) 1.0967 0.000316 -0.0002 1.0965 31. A(H 0,C 1,H 2) 106.11 -0.000042 0.01 106.12 32. A(H 0,C 1,C 3) 110.98 0.000084 -0.02 110.96 33. A(H 2,C 1,C 3) 108.55 -0.000050 0.00 108.56 34. A(H 0,C 1,C 4) 110.86 0.000018 -0.01 110.85 35. A(H 2,C 1,C 4) 108.68 0.000087 -0.03 108.65 36. A(C 3,C 1,C 4) 111.46 -0.000095 0.05 111.51 37. A(C 5,C 3,C 9) 119.54 -0.000003 0.01 119.55 38. A(C 1,C 3,C 9) 122.19 0.000538 -0.08 122.11 39. A(C 1,C 3,C 5) 118.14 -0.000548 0.08 118.22 40. A(C 1,C 4,C 14) 118.36 -0.000083 -0.02 118.35 41. A(C 1,C 4,C 10) 121.99 0.000052 0.01 122.00 42. A(C 10,C 4,C 14) 119.54 0.000028 0.00 119.55 43. A(C 6,C 5,N 23) 121.71 -0.000073 0.08 121.78 44. A(C 3,C 5,N 23) 119.43 0.000455 -0.09 119.34 45. A(C 3,C 5,C 6) 118.87 -0.000382 0.01 118.88 46. A(C 7,C 6,H 15) 119.06 0.000255 -0.08 118.99 47. A(C 5,C 6,H 15) 120.50 -0.000055 0.05 120.55 48. A(C 5,C 6,C 7) 120.43 -0.000200 0.03 120.46 49. A(C 8,C 7,H 16) 120.22 -0.000309 0.05 120.27 50. A(C 6,C 7,H 16) 119.00 -0.000048 -0.02 118.97 51. A(C 6,C 7,C 8) 120.78 0.000358 -0.03 120.75 52. A(C 9,C 8,H 17) 120.46 0.000069 -0.00 120.45 53. A(C 7,C 8,H 17) 120.75 0.000027 0.01 120.75 54. A(C 7,C 8,C 9) 118.79 -0.000097 -0.00 118.79 55. A(C 8,C 9,H 18) 119.86 -0.000174 0.03 119.88 56. A(C 3,C 9,H 18) 118.56 -0.000149 0.00 118.57 57. A(C 3,C 9,C 8) 121.56 0.000321 -0.03 121.54 58. A(C 11,C 10,H 21) 119.90 -0.000238 0.04 119.94 59. A(C 4,C 10,H 21) 118.47 -0.000287 0.02 118.50 60. A(C 4,C 10,C 11) 121.60 0.000524 -0.06 121.54 61. A(C 12,C 11,H 22) 120.78 0.000086 -0.00 120.78 62. A(C 10,C 11,H 22) 120.44 0.000195 -0.03 120.41 63. A(C 10,C 11,C 12) 118.78 -0.000281 0.03 118.81 64. A(C 11,C 12,H 19) 120.21 -0.000262 0.04 120.26 65. A(C 11,C 12,C 13) 120.72 0.000366 -0.03 120.69 66. A(C 13,C 12,H 19) 119.06 -0.000105 -0.02 119.04 67. A(C 12,C 13,C 14) 120.55 0.000183 -0.03 120.52 68. A(C 14,C 13,H 20) 120.64 0.000116 0.01 120.66 69. A(C 12,C 13,H 20) 118.80 -0.000301 0.02 118.81 70. A(C 4,C 14,C 13) 118.76 -0.000821 0.09 118.85 71. A(C 13,C 14,N 23) 122.05 0.000894 -0.07 121.98 72. A(C 4,C 14,N 23) 119.19 -0.000074 -0.00 119.18 73. A(C 14,N 23,C 24) 119.64 0.000739 -0.21 119.43 74. A(C 5,N 23,C 24) 118.87 -0.001098 0.23 119.10 75. A(C 5,N 23,C 14) 119.33 0.000364 -0.13 119.19 76. A(H 26,C 24,H 27) 108.11 -0.000723 0.14 108.24 77. A(H 25,C 24,H 27) 108.33 -0.000211 0.10 108.44 78. A(N 23,C 24,H 27) 113.43 0.001083 -0.15 113.28 79. A(H 25,C 24,H 26) 108.02 0.000654 -0.14 107.88 80. A(N 23,C 24,H 26) 109.58 0.000229 -0.09 109.49 81. A(N 23,C 24,H 25) 109.22 -0.001033 0.15 109.37 82. D(C 5,C 3,C 1,H 2) 86.62 -0.000026 0.24 86.86 83. D(C 9,C 3,C 1,H 2) -89.18 0.000183 -0.27 -89.44 84. D(C 9,C 3,C 1,H 0) 27.07 0.000150 -0.27 26.80 85. D(C 5,C 3,C 1,C 4) -33.04 -0.000044 0.25 -32.80 86. D(C 5,C 3,C 1,H 0) -157.14 -0.000059 0.24 -156.90 87. D(C 9,C 3,C 1,C 4) 151.16 0.000165 -0.26 150.90 88. D(C 10,C 4,C 1,H 0) -26.55 -0.000014 0.10 -26.45 89. D(C 14,C 4,C 1,C 3) 33.05 -0.000020 0.05 33.10 90. D(C 14,C 4,C 1,H 2) -86.54 0.000044 0.03 -86.50 91. D(C 10,C 4,C 1,H 2) 89.70 -0.000002 0.08 89.78 92. D(C 10,C 4,C 1,C 3) -150.71 -0.000066 0.10 -150.61 93. D(C 14,C 4,C 1,H 0) 157.21 0.000033 0.05 157.26 94. D(C 6,C 5,C 3,C 9) 1.42 0.000208 -0.42 1.00 95. D(C 6,C 5,C 3,C 1) -174.49 0.000387 -0.91 -175.40 96. D(N 23,C 5,C 3,C 1) 5.42 0.000299 -0.61 4.81 97. D(N 23,C 5,C 3,C 9) -178.67 0.000121 -0.11 -178.79 98. D(H 15,C 6,C 5,N 23) 0.79 -0.000094 0.19 0.98 99. D(H 15,C 6,C 5,C 3) -179.30 -0.000183 0.51 -178.80 100. D(C 7,C 6,C 5,N 23) -179.83 -0.000096 0.10 -179.73 101. D(C 7,C 6,C 5,C 3) 0.08 -0.000185 0.41 0.49 102. D(H 16,C 7,C 6,H 15) -0.95 0.000020 -0.13 -1.08 103. D(H 16,C 7,C 6,C 5) 179.66 0.000024 -0.04 179.62 104. D(C 8,C 7,C 6,H 15) 178.21 0.000024 -0.20 178.01 105. D(C 8,C 7,C 6,C 5) -1.19 0.000028 -0.11 -1.29 106. D(H 17,C 8,C 7,H 16) -0.21 0.000030 -0.07 -0.27 107. D(H 17,C 8,C 7,C 6) -179.35 0.000024 -0.00 -179.36 108. D(C 9,C 8,C 7,H 16) 179.91 0.000112 -0.26 179.65 109. D(C 9,C 8,C 7,C 6) 0.76 0.000105 -0.20 0.57 110. D(H 18,C 9,C 3,C 1) -4.53 -0.000233 0.48 -4.05 111. D(C 8,C 9,C 3,C 5) -1.87 -0.000090 0.12 -1.75 112. D(C 8,C 9,C 3,C 1) 173.87 -0.000324 0.63 174.50 113. D(H 18,C 9,C 8,H 17) -0.73 -0.000076 0.15 -0.58 114. D(H 18,C 9,C 8,C 7) 179.16 -0.000157 0.34 179.50 115. D(C 3,C 9,C 8,H 17) -179.11 0.000015 -0.01 -179.11 116. D(C 3,C 9,C 8,C 7) 0.78 -0.000066 0.19 0.96 117. D(H 18,C 9,C 3,C 5) 179.73 0.000000 -0.03 179.70 118. D(H 21,C 10,C 4,C 14) -179.49 -0.000050 0.10 -179.39 119. D(H 21,C 10,C 4,C 1) 4.31 0.000001 0.06 4.37 120. D(C 11,C 10,C 4,C 14) 2.06 -0.000020 0.04 2.11 121. D(C 11,C 10,C 4,C 1) -174.13 0.000031 -0.00 -174.13 122. D(H 22,C 11,C 10,H 21) 0.44 0.000006 -0.03 0.41 123. D(H 22,C 11,C 10,C 4) 178.86 -0.000024 0.03 178.89 124. D(C 12,C 11,C 10,H 21) -179.56 -0.000030 0.06 -179.49 125. D(C 12,C 11,C 10,C 4) -1.14 -0.000061 0.12 -1.01 126. D(H 19,C 12,C 11,H 22) 0.42 0.000037 -0.09 0.34 127. D(H 19,C 12,C 11,C 10) -179.58 0.000074 -0.18 -179.76 128. D(C 13,C 12,C 11,H 22) 179.19 -0.000006 0.02 179.21 129. D(C 13,C 12,C 11,C 10) -0.81 0.000031 -0.07 -0.89 130. D(H 20,C 13,C 12,H 19) 1.65 0.000121 -0.23 1.42 131. D(H 20,C 13,C 12,C 11) -177.13 0.000166 -0.34 -177.46 132. D(C 14,C 13,C 12,H 19) -179.41 0.000023 -0.04 -179.45 133. D(C 14,C 13,C 12,C 11) 1.81 0.000067 -0.14 1.67 134. D(N 23,C 14,C 13,H 20) -1.29 -0.000175 0.27 -1.01 135. D(C 4,C 14,C 13,H 20) 178.05 -0.000244 0.50 178.56 136. D(C 4,C 14,C 13,C 12) -0.87 -0.000140 0.31 -0.56 137. D(N 23,C 14,C 4,C 10) 178.33 0.000068 -0.04 178.28 138. D(N 23,C 14,C 4,C 1) -5.34 0.000024 0.00 -5.34 139. D(N 23,C 14,C 13,C 12) 179.79 -0.000070 0.08 179.87 140. D(C 13,C 14,C 4,C 10) -1.04 0.000128 -0.26 -1.30 141. D(C 13,C 14,C 4,C 1) 175.30 0.000084 -0.21 175.08 142. D(C 24,N 23,C 5,C 3) -171.38 0.000003 0.10 -171.28 143. D(C 14,N 23,C 5,C 6) -154.71 -0.000226 0.92 -153.79 144. D(C 14,N 23,C 5,C 3) 25.38 -0.000136 0.61 25.99 145. D(C 24,N 23,C 14,C 13) -9.16 0.000129 0.38 -8.78 146. D(C 24,N 23,C 14,C 4) 171.49 0.000203 0.15 171.65 147. D(C 5,N 23,C 14,C 13) 153.94 -0.000042 -0.08 153.87 148. D(C 5,N 23,C 14,C 4) -25.40 0.000033 -0.31 -25.70 149. D(C 24,N 23,C 5,C 6) 8.53 -0.000087 0.41 8.94 150. D(H 27,C 24,N 23,C 14) 84.26 0.000063 -1.49 82.77 151. D(H 27,C 24,N 23,C 5) -78.93 -0.000012 -0.99 -79.92 152. D(H 26,C 24,N 23,C 14) -154.83 0.000031 -1.48 -156.31 153. D(H 26,C 24,N 23,C 5) 41.98 -0.000043 -0.98 41.01 154. D(H 25,C 24,N 23,C 14) -36.69 0.000349 -1.62 -38.30 155. D(H 25,C 24,N 23,C 5) 160.13 0.000274 -1.12 159.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.083337 -0.843320 -0.109056 C 0.013771 0.153322 -0.543091 H -0.002982 0.014149 -1.634519 C 1.316116 0.776353 -0.163695 C -1.139837 1.016816 -0.154302 C 1.416484 2.174991 -0.195574 C 2.654660 2.768725 0.062220 C 3.764843 1.987320 0.334103 C 3.664702 0.608297 0.382020 C 2.432396 0.019219 0.140705 C -2.377172 0.487154 0.164221 C -3.473561 1.300466 0.407242 C -3.311610 2.673361 0.347781 C -2.073369 3.227676 0.069056 C -0.972129 2.409002 -0.191558 H 2.758376 3.845332 0.063739 H 4.715273 2.473258 0.524508 H 4.530957 -0.002532 0.604937 H 2.335378 -1.061936 0.165799 H -4.152135 3.331351 0.537646 H -1.971923 4.304417 0.070955 H -2.485342 -0.592908 0.197953 H -4.438587 0.865635 0.637727 N 0.284446 2.933420 -0.477466 C 0.426950 4.348419 -0.695887 H -0.433211 4.716243 -1.251104 H 1.316121 4.535634 -1.294875 H 0.511665 4.924016 0.233475 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.157485 -1.593643 -0.206085 1 C 6.0000 0 12.011 0.026023 0.289736 -1.026292 2 H 1.0000 0 1.008 -0.005636 0.026739 -3.088794 3 C 6.0000 0 12.011 2.487098 1.467094 -0.309339 4 C 6.0000 0 12.011 -2.153980 1.921503 -0.291589 5 C 6.0000 0 12.011 2.676766 4.110137 -0.369581 6 C 6.0000 0 12.011 5.016580 5.232132 0.117578 7 C 6.0000 0 12.011 7.114522 3.755491 0.631363 8 C 6.0000 0 12.011 6.925282 1.149515 0.721914 9 C 6.0000 0 12.011 4.596562 0.036319 0.265893 10 C 6.0000 0 12.011 -4.492204 0.920588 0.310333 11 C 6.0000 0 12.011 -6.564079 2.457525 0.769575 12 C 6.0000 0 12.011 -6.258035 5.051921 0.657211 13 C 6.0000 0 12.011 -3.918099 6.099423 0.130496 14 C 6.0000 0 12.011 -1.837057 4.552353 -0.361992 15 H 1.0000 0 1.008 5.212575 7.266625 0.120450 16 H 1.0000 0 1.008 8.910574 4.673780 0.991177 17 H 1.0000 0 1.008 8.562267 -0.004784 1.143164 18 H 1.0000 0 1.008 4.413225 -2.006769 0.313315 19 H 1.0000 0 1.008 -7.846398 6.295340 1.016004 20 H 1.0000 0 1.008 -3.726394 8.134170 0.134085 21 H 1.0000 0 1.008 -4.696616 -1.120434 0.374077 22 H 1.0000 0 1.008 -8.387715 1.635812 1.205130 23 N 7.0000 0 14.007 0.537524 5.543360 -0.902280 24 C 6.0000 0 12.011 0.806819 8.217321 -1.315036 25 H 1.0000 0 1.008 -0.818650 8.912408 -2.364244 26 H 1.0000 0 1.008 2.487109 8.571106 -2.446959 27 H 1.0000 0 1.008 0.966906 9.305042 0.441204 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091379921243 0.00000000 0.00000000 H 2 1 0 1.100393929008 106.11717925 0.00000000 C 2 1 3 1.492719080222 110.95895256 242.26844504 C 2 1 3 1.492511165491 110.85226069 117.79145458 C 4 2 1 1.402597218508 118.21992734 203.09724020 C 6 4 2 1.397160624331 118.88023459 184.59735750 C 7 6 4 1.384565518495 120.46332540 0.49600150 C 8 7 6 1.383484338310 120.75115370 358.70732084 C 4 2 1 1.382747799825 122.12349406 26.79533348 C 5 2 1 1.383110937920 121.99872688 333.54365128 C 11 5 2 1.386580005165 121.54147490 185.87023750 C 12 11 5 1.383692374021 118.80980026 358.98631661 C 13 12 11 1.384988374452 120.69026909 359.11081439 C 14 13 12 1.396738024437 120.52137213 1.67202912 H 7 6 4 1.081592485879 120.54657762 181.20215449 H 8 7 6 1.084299929532 118.97244058 179.61450036 H 9 8 7 1.083144098040 120.75449154 180.64477262 H 10 4 2 1.085789957371 118.56626011 355.94971486 H 13 12 11 1.084196202925 120.25786568 180.24439453 H 14 13 12 1.081511399397 118.81436814 182.53998324 H 11 5 2 1.085989471846 118.49744679 4.37060111 H 12 11 5 1.083272013578 120.41409546 178.89210098 N 15 14 13 1.391307550190 121.97170885 179.87291034 C 24 15 14 1.438831992721 119.42784160 351.20511290 H 25 24 15 1.087859188575 109.37093435 321.69254880 H 25 24 15 1.088329662802 109.48973533 203.68652048 H 25 24 15 1.096450207468 113.28158798 82.76740347 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062409159210 0.00000000 0.00000000 H 2 1 0 2.079443165255 106.11717925 0.00000000 C 2 1 3 2.820830256499 110.95895256 242.26844504 C 2 1 3 2.820437354597 110.85226069 117.79145458 C 4 2 1 2.650524619181 118.21992734 203.09724020 C 6 4 2 2.640250945085 118.88023459 184.59735750 C 7 6 4 2.616449644427 120.46332540 0.49600150 C 8 7 6 2.614406509974 120.75115370 358.70732084 C 4 2 1 2.613014653952 122.12349406 26.79533348 C 5 2 1 2.613700885500 121.99872688 333.54365128 C 11 5 2 2.620256472534 121.54147490 185.87023750 C 12 11 5 2.614799640495 118.80980026 358.98631661 C 13 12 11 2.617248726378 120.69026909 359.11081439 C 14 13 12 2.639452347021 120.52137213 1.67202912 H 7 6 4 2.043913586819 120.54657762 181.20215449 H 8 7 6 2.049029913845 118.97244058 179.61450036 H 9 8 7 2.046845708868 120.75449154 180.64477262 H 10 4 2 2.051845658394 118.56626011 355.94971486 H 13 12 11 2.048833898965 120.25786568 180.24439453 H 14 13 12 2.043760355574 118.81436814 182.53998324 H 11 5 2 2.052222686111 118.49744679 4.37060111 H 12 11 5 2.047087434203 120.41409546 178.89210098 N 15 14 13 2.629190237916 121.97170885 179.87291034 C 24 15 14 2.718998418967 119.42784160 351.20511290 H 25 24 15 2.055755938676 109.37093435 321.69254880 H 25 24 15 2.056645006118 109.48973533 203.68652048 H 25 24 15 2.071990611595 113.28158798 82.76740347 ************************************************************ * 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 ... 5.722e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.043 sec Total time needed ... 0.093 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 35208 ( 0.0 sec) # of grid points (after weights+screening) ... 31668 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31668 Total number of batches ... 507 Average number of points per batch ... 62 Average number of grid points per atom ... 1131 Average number of shells per batch ... 132.72 (61.16%) Average number of basis functions per batch ... 342.63 (63.10%) Average number of large shells per batch ... 98.49 (74.21%) Average number of large basis fcns per batch ... 247.20 (72.15%) Maximum spatial batch extension ... 18.36, 15.65, 18.90 au Average spatial batch extension ... 0.42, 0.42, 0.47 au Time for grid setup = 0.151 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11671 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11671 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 ... 141.08 (65.01%) Average number of basis functions per batch ... 368.69 (67.90%) Average number of large shells per batch ... 106.85 (75.74%) Average number of large basis fcns per batch ... 272.08 (73.80%) Maximum spatial batch extension ... 13.18, 14.16, 16.07 au Average spatial batch extension ... 0.53, 0.53, 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) ... 14756 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14756 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 ... 139.62 (64.34%) Average number of basis functions per batch ... 362.75 (66.80%) Average number of large shells per batch ... 105.28 (75.40%) Average number of large basis fcns per batch ... 266.53 (73.48%) Maximum spatial batch extension ... 13.68, 15.65, 17.27 au Average spatial batch extension ... 0.49, 0.48, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27713 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27713 Total number of batches ... 447 Average number of points per batch ... 61 Average number of grid points per atom ... 990 Average number of shells per batch ... 133.49 (61.52%) Average number of basis functions per batch ... 344.72 (63.48%) Average number of large shells per batch ... 99.42 (74.48%) Average number of large basis fcns per batch ... 249.74 (72.45%) Maximum spatial batch extension ... 18.17, 15.07, 14.92 au Average spatial batch extension ... 0.44, 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 = 0.540 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 ... 811 GEPOL Volume ... 1620.3547 GEPOL Surface-area ... 825.4601 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 -594.9831647424 0.000000000000 0.00024977 0.00000529 0.0011821 0.002053451 1 -594.9832188852 -0.000054142801 0.00081626 0.00001119 0.0010691 0.001852882 2 -594.9833062319 -0.000087346703 0.00142361 0.00001841 0.0008545 0.001491873 3 -594.9834077852 -0.000101553335 0.00217766 0.00002755 0.0005118 0.000895436 *** 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 -594.98346517 -0.0000573863 0.000021 0.000021 0.000014 0.000000 *** Restarting incremental Fock matrix formation *** 5 -594.98346521 -0.0000000356 0.000005 0.000020 0.000008 0.000000 6 -594.98346517 0.0000000417 0.000010 0.000016 0.000006 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) ... 120956 ( 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 ... 120956 Total number of batches ... 1906 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 120.73 (55.64%) Average number of basis functions per batch ... 307.73 (56.67%) Average number of large shells per batch ... 87.96 (72.86%) Average number of large basis fcns per batch ... 217.28 (70.61%) Maximum spatial batch extension ... 23.78, 15.06, 18.55 au Average spatial batch extension ... 0.27, 0.29, 0.29 au Final grid set up in 0.9 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.000892484 Integrated number of electrons ... 104.000171063 Previous integrated no of electrons ... 104.012802958 Old exchange energy = -9.748363595 Eh New exchange energy = -9.748297201 Eh Exchange energy change after final integration = 0.000066394 Eh Total energy after final integration = -594.982506281 Eh Final COS-X integration done in = 13.175 sec Total Energy : -594.98250628 Eh -16190.29709 eV Last Energy change ... 6.9896e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 16 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.982506280697 ------------------------- -------------------- ************************************************************ * 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 : -0.000108679 -0.000031722 0.000045181 2 C : -0.000035928 0.000153445 -0.000342394 3 H : 0.000126679 -0.000066062 0.000069136 4 C : 0.000637404 -0.001064045 0.000544226 5 C : -0.000575613 -0.000616387 0.000401180 6 C : -0.000612150 0.000495327 -0.000363304 7 C : 0.000842093 0.000186373 0.000137876 8 C : -0.000506909 -0.000207001 -0.000013972 9 C : 0.000465980 -0.000104895 0.000061399 10 C : -0.000231236 0.000521543 -0.000144869 11 C : 0.000137266 0.000561317 -0.000108387 12 C : -0.000500404 -0.000334132 0.000166828 13 C : 0.000449250 0.000048798 -0.000104027 14 C : -0.000724764 -0.000251274 -0.000090021 15 C : 0.000899098 0.000660473 -0.000393677 16 H : 0.000022292 -0.000056823 -0.000024446 17 H : 0.000040833 -0.000028657 -0.000010454 18 H : -0.000056115 0.000030226 0.000099824 19 H : -0.000040247 -0.000037175 0.000046927 20 H : -0.000049611 0.000008996 -0.000012567 21 H : -0.000143687 0.000092869 0.000268351 22 H : 0.000044611 -0.000055715 0.000017123 23 H : -0.000013487 0.000026833 -0.000037216 24 N : -0.000743492 -0.000361626 -0.000036421 25 C : 0.000299459 -0.000090507 -0.000325603 26 H : -0.000466397 -0.000165587 0.000266707 27 H : 0.000166316 0.000099534 0.000323737 28 H : 0.000169042 0.000457225 -0.000023620 Difference to translation invariance: : -0.0005083967 -0.0001286469 0.0004175162 Norm of the cartesian gradient ... 0.0031547092 RMS gradient ... 0.0003442070 MAX gradient ... 0.0010640446 ------- TIMINGS ------- Total SCF gradient time ... 24.618 sec One electron gradient .... 0.279 sec ( 1.1%) Prescreening matrices .... 0.267 sec ( 1.1%) RI-J Coulomb gradient .... 2.282 sec ( 9.3%) COSX gradient .... 13.204 sec ( 53.6%) XC gradient .... 5.754 sec ( 23.4%) CPCM gradient .... 1.989 sec ( 8.1%) A-Matrix (El+Nuc) .... 0.023 sec ( 0.1%) Potential .... 1.966 sec ( 8.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 28 Number of internal coordinates .... 155 Current Energy .... -594.982506281 Eh Current gradient norm .... 0.003154709 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 .... 0.998725314 Lowest eigenvalues of augmented Hessian: -0.000036986 0.004899645 0.015967607 0.016894067 0.019432733 Length of the computed step .... 0.050539640 The final length of the internal step .... 0.050539640 Converting the step to cartesian space: Initial RMS(Int)= 0.0040594415 Transforming coordinates: Iter 0: RMS(Cart)= 0.0103155676 RMS(Int)= 0.5044503273 Iter 1: RMS(Cart)= 0.0000582955 RMS(Int)= 0.0000367621 Iter 2: RMS(Cart)= 0.0000008118 RMS(Int)= 0.0000004473 Iter 3: RMS(Cart)= 0.0000000133 RMS(Int)= 0.0000000094 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000842595 0.0000050000 NO RMS gradient 0.0001878273 0.0001000000 NO MAX gradient 0.0007275004 0.0003000000 NO RMS step 0.0040594415 0.0020000000 NO MAX step 0.0206352849 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.18 Max(Dihed) 1.18 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0914 0.000043 -0.0001 1.0913 2. B(H 2,C 1) 1.1004 -0.000045 0.0001 1.1005 3. B(C 3,C 1) 1.4927 0.000222 -0.0002 1.4925 4. B(C 4,C 1) 1.4925 0.000261 -0.0003 1.4922 5. B(C 5,C 3) 1.4026 0.000645 -0.0009 1.4017 6. B(C 6,C 5) 1.3972 0.000728 -0.0011 1.3961 7. B(C 7,C 6) 1.3846 -0.000029 0.0001 1.3846 8. B(C 8,C 7) 1.3835 -0.000154 0.0002 1.3837 9. B(C 9,C 8) 1.3870 0.000029 0.0000 1.3870 10. B(C 9,C 3) 1.3827 -0.000265 0.0003 1.3831 11. B(C 10,C 4) 1.3831 -0.000127 0.0001 1.3832 12. B(C 11,C 10) 1.3866 -0.000041 0.0001 1.3867 13. B(C 12,C 11) 1.3837 0.000005 0.0000 1.3837 14. B(C 13,C 12) 1.3850 -0.000180 0.0003 1.3853 15. B(C 14,C 4) 1.4027 0.000493 -0.0007 1.4020 16. B(C 14,C 13) 1.3967 0.000544 -0.0009 1.3958 17. B(H 15,C 6) 1.0816 -0.000052 0.0002 1.0818 18. B(H 16,C 7) 1.0843 0.000033 -0.0001 1.0842 19. B(H 17,C 8) 1.0831 -0.000032 0.0001 1.0832 20. B(H 18,C 9) 1.0858 0.000039 -0.0001 1.0857 21. B(H 19,C 12) 1.0842 0.000031 -0.0001 1.0841 22. B(H 20,C 13) 1.0815 0.000089 -0.0001 1.0814 23. B(H 21,C 10) 1.0860 0.000041 -0.0001 1.0859 24. B(H 22,C 11) 1.0833 -0.000028 0.0001 1.0833 25. B(N 23,C 14) 1.3913 -0.000061 0.0008 1.3922 26. B(N 23,C 5) 1.3915 0.000451 -0.0000 1.3915 27. B(C 24,N 23) 1.4388 0.000312 -0.0002 1.4387 28. B(H 25,C 24) 1.0879 0.000167 -0.0000 1.0878 29. B(H 26,C 24) 1.0883 -0.000002 0.0001 1.0884 30. B(H 27,C 24) 1.0965 0.000229 -0.0004 1.0961 31. A(H 0,C 1,H 2) 106.12 0.000007 0.02 106.13 32. A(H 0,C 1,C 3) 110.96 -0.000009 -0.02 110.94 33. A(H 2,C 1,C 3) 108.55 -0.000138 0.04 108.59 34. A(H 0,C 1,C 4) 110.85 -0.000144 0.04 110.89 35. A(H 2,C 1,C 4) 108.65 0.000066 -0.05 108.60 36. A(C 3,C 1,C 4) 111.51 0.000209 -0.02 111.49 37. A(C 5,C 3,C 9) 119.55 0.000139 -0.02 119.53 38. A(C 1,C 3,C 9) 122.12 0.000137 -0.03 122.09 39. A(C 1,C 3,C 5) 118.22 -0.000280 0.08 118.30 40. A(C 1,C 4,C 14) 118.35 -0.000041 -0.00 118.35 41. A(C 1,C 4,C 10) 122.00 -0.000049 0.02 122.02 42. A(C 10,C 4,C 14) 119.55 0.000088 -0.01 119.53 43. A(C 6,C 5,N 23) 121.79 0.000404 -0.02 121.76 44. A(C 3,C 5,N 23) 119.33 0.000075 -0.05 119.28 45. A(C 3,C 5,C 6) 118.88 -0.000479 0.08 118.96 46. A(C 7,C 6,H 15) 118.99 -0.000034 -0.02 118.97 47. A(C 5,C 6,H 15) 120.55 0.000046 0.01 120.56 48. A(C 5,C 6,C 7) 120.46 -0.000012 0.00 120.47 49. A(C 8,C 7,H 16) 120.27 -0.000208 0.05 120.32 50. A(C 6,C 7,H 16) 118.97 -0.000104 0.00 118.98 51. A(C 6,C 7,C 8) 120.75 0.000312 -0.06 120.69 52. A(C 9,C 8,H 17) 120.45 0.000107 -0.02 120.43 53. A(C 7,C 8,H 17) 120.75 0.000096 -0.02 120.74 54. A(C 7,C 8,C 9) 118.79 -0.000203 0.04 118.83 55. A(C 8,C 9,H 18) 119.88 -0.000104 0.03 119.91 56. A(C 3,C 9,H 18) 118.57 -0.000139 0.02 118.59 57. A(C 3,C 9,C 8) 121.53 0.000243 -0.05 121.49 58. A(C 11,C 10,H 21) 119.94 -0.000105 0.03 119.97 59. A(C 4,C 10,H 21) 118.50 -0.000232 0.05 118.55 60. A(C 4,C 10,C 11) 121.54 0.000337 -0.07 121.47 61. A(C 12,C 11,H 22) 120.78 0.000133 -0.03 120.75 62. A(C 10,C 11,H 22) 120.41 0.000192 -0.05 120.37 63. A(C 10,C 11,C 12) 118.81 -0.000325 0.07 118.88 64. A(C 11,C 12,H 19) 120.26 -0.000119 0.03 120.29 65. A(C 11,C 12,C 13) 120.69 0.000238 -0.04 120.65 66. A(C 13,C 12,H 19) 119.04 -0.000119 0.01 119.05 67. A(C 12,C 13,C 14) 120.52 0.000186 -0.04 120.48 68. A(C 14,C 13,H 20) 120.66 0.000096 -0.01 120.65 69. A(C 12,C 13,H 20) 118.81 -0.000283 0.06 118.87 70. A(C 4,C 14,C 13) 118.85 -0.000524 0.10 118.95 71. A(C 13,C 14,N 23) 121.97 0.000532 -0.09 121.88 72. A(C 4,C 14,N 23) 119.18 -0.000008 -0.02 119.15 73. A(C 14,N 23,C 24) 119.43 -0.000011 -0.06 119.37 74. A(C 5,N 23,C 24) 119.09 -0.000049 0.07 119.16 75. A(C 5,N 23,C 14) 119.19 0.000076 -0.10 119.09 76. A(H 26,C 24,H 27) 108.24 -0.000419 0.15 108.40 77. A(H 25,C 24,H 27) 108.43 -0.000134 0.10 108.53 78. A(N 23,C 24,H 27) 113.28 0.000582 -0.15 113.13 79. A(H 25,C 24,H 26) 107.87 0.000384 -0.18 107.70 80. A(N 23,C 24,H 26) 109.49 0.000116 -0.07 109.42 81. A(N 23,C 24,H 25) 109.37 -0.000529 0.15 109.52 82. D(C 5,C 3,C 1,H 2) 86.86 0.000070 0.18 87.03 83. D(C 9,C 3,C 1,H 2) -89.44 0.000125 -0.22 -89.66 84. D(C 9,C 3,C 1,H 0) 26.80 0.000046 -0.18 26.61 85. D(C 5,C 3,C 1,C 4) -32.80 -0.000050 0.23 -32.57 86. D(C 5,C 3,C 1,H 0) -156.90 -0.000008 0.21 -156.69 87. D(C 9,C 3,C 1,C 4) 150.90 0.000005 -0.17 150.73 88. D(C 10,C 4,C 1,H 0) -26.46 0.000039 0.15 -26.30 89. D(C 14,C 4,C 1,C 3) 33.10 0.000031 0.08 33.18 90. D(C 14,C 4,C 1,H 2) -86.50 0.000031 0.08 -86.42 91. D(C 10,C 4,C 1,H 2) 89.78 0.000005 0.16 89.95 92. D(C 10,C 4,C 1,C 3) -150.62 0.000005 0.17 -150.45 93. D(C 14,C 4,C 1,H 0) 157.26 0.000065 0.07 157.33 94. D(C 6,C 5,C 3,C 9) 1.00 0.000038 -0.19 0.81 95. D(C 6,C 5,C 3,C 1) -175.40 0.000090 -0.57 -175.97 96. D(N 23,C 5,C 3,C 1) 4.81 0.000129 -0.56 4.25 97. D(N 23,C 5,C 3,C 9) -178.79 0.000076 -0.18 -178.97 98. D(H 15,C 6,C 5,N 23) 0.98 -0.000072 0.23 1.21 99. D(H 15,C 6,C 5,C 3) -178.80 -0.000031 0.23 -178.56 100. D(C 7,C 6,C 5,N 23) -179.72 -0.000078 0.20 -179.53 101. D(C 7,C 6,C 5,C 3) 0.50 -0.000038 0.20 0.70 102. D(H 16,C 7,C 6,H 15) -1.08 -0.000008 -0.03 -1.11 103. D(H 16,C 7,C 6,C 5) 179.61 -0.000003 0.00 179.61 104. D(C 8,C 7,C 6,H 15) 178.01 -0.000005 -0.07 177.94 105. D(C 8,C 7,C 6,C 5) -1.29 0.000001 -0.04 -1.34 106. D(H 17,C 8,C 7,H 16) -0.27 0.000042 -0.13 -0.41 107. D(H 17,C 8,C 7,C 6) -179.36 0.000038 -0.09 -179.44 108. D(C 9,C 8,C 7,H 16) 179.65 0.000037 -0.17 179.48 109. D(C 9,C 8,C 7,C 6) 0.57 0.000032 -0.13 0.44 110. D(H 18,C 9,C 3,C 1) -4.05 -0.000084 0.40 -3.65 111. D(C 8,C 9,C 3,C 5) -1.75 -0.000013 0.02 -1.73 112. D(C 8,C 9,C 3,C 1) 174.51 -0.000083 0.42 174.93 113. D(H 18,C 9,C 8,H 17) -0.58 -0.000028 0.12 -0.45 114. D(H 18,C 9,C 8,C 7) 179.50 -0.000023 0.16 179.66 115. D(C 3,C 9,C 8,H 17) -179.11 -0.000029 0.10 -179.01 116. D(C 3,C 9,C 8,C 7) 0.96 -0.000023 0.14 1.10 117. D(H 18,C 9,C 3,C 5) 179.70 -0.000014 -0.00 179.70 118. D(H 21,C 10,C 4,C 14) -179.39 -0.000021 0.07 -179.32 119. D(H 21,C 10,C 4,C 1) 4.37 0.000010 -0.02 4.35 120. D(C 11,C 10,C 4,C 14) 2.11 -0.000030 0.05 2.16 121. D(C 11,C 10,C 4,C 1) -174.13 0.000001 -0.04 -174.17 122. D(H 22,C 11,C 10,H 21) 0.41 -0.000019 0.04 0.45 123. D(H 22,C 11,C 10,C 4) 178.89 -0.000011 0.05 178.94 124. D(C 12,C 11,C 10,H 21) -179.49 -0.000025 0.07 -179.43 125. D(C 12,C 11,C 10,C 4) -1.01 -0.000018 0.08 -0.93 126. D(H 19,C 12,C 11,H 22) 0.34 0.000019 -0.09 0.25 127. D(H 19,C 12,C 11,C 10) -179.76 0.000026 -0.12 -179.87 128. D(C 13,C 12,C 11,H 22) 179.21 0.000022 -0.04 179.16 129. D(C 13,C 12,C 11,C 10) -0.89 0.000029 -0.08 -0.96 130. D(H 20,C 13,C 12,H 19) 1.42 0.000070 -0.26 1.16 131. D(H 20,C 13,C 12,C 11) -177.46 0.000067 -0.30 -177.76 132. D(C 14,C 13,C 12,H 19) -179.45 0.000011 -0.02 -179.47 133. D(C 14,C 13,C 12,C 11) 1.67 0.000008 -0.06 1.61 134. D(N 23,C 14,C 13,H 20) -1.01 -0.000148 0.41 -0.60 135. D(C 4,C 14,C 13,H 20) 178.56 -0.000119 0.43 178.99 136. D(C 4,C 14,C 13,C 12) -0.56 -0.000055 0.19 -0.36 137. D(N 23,C 14,C 4,C 10) 178.28 0.000104 -0.17 178.11 138. D(N 23,C 14,C 4,C 1) -5.34 0.000073 -0.09 -5.43 139. D(N 23,C 14,C 13,C 12) 179.87 -0.000085 0.17 180.05 140. D(C 13,C 14,C 4,C 10) -1.30 0.000074 -0.19 -1.49 141. D(C 13,C 14,C 4,C 1) 175.08 0.000043 -0.10 174.97 142. D(C 24,N 23,C 5,C 3) -171.29 -0.000078 0.15 -171.14 143. D(C 14,N 23,C 5,C 6) -153.79 -0.000091 0.58 -153.21 144. D(C 14,N 23,C 5,C 3) 25.99 -0.000133 0.57 26.56 145. D(C 24,N 23,C 14,C 13) -8.79 0.000025 0.18 -8.62 146. D(C 24,N 23,C 14,C 4) 171.64 -0.000002 0.15 171.79 147. D(C 5,N 23,C 14,C 13) 153.87 0.000074 -0.21 153.66 148. D(C 5,N 23,C 14,C 4) -25.70 0.000047 -0.24 -25.94 149. D(C 24,N 23,C 5,C 6) 8.93 -0.000036 0.16 9.09 150. D(H 27,C 24,N 23,C 14) 82.77 0.000062 -1.05 81.71 151. D(H 27,C 24,N 23,C 5) -79.91 -0.000009 -0.63 -80.54 152. D(H 26,C 24,N 23,C 14) -156.31 -0.000001 -1.01 -157.32 153. D(H 26,C 24,N 23,C 5) 41.01 -0.000072 -0.58 40.43 154. D(H 25,C 24,N 23,C 14) -38.31 0.000221 -1.18 -39.49 155. D(H 25,C 24,N 23,C 5) 159.01 0.000150 -0.75 158.26 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.082098 -0.843697 -0.113598 C 0.013274 0.153077 -0.547490 H -0.006975 0.014679 -1.639050 C 1.316067 0.776338 -0.170935 C -1.139044 1.016360 -0.155723 C 1.416171 2.174192 -0.197493 C 2.650840 2.768633 0.069349 C 3.761670 1.988122 0.341434 C 3.662968 0.608502 0.380985 C 2.432207 0.018563 0.133955 C -2.374975 0.486919 0.169084 C -3.469516 1.301967 0.415409 C -3.308420 2.674776 0.351412 C -2.070836 3.227998 0.066117 C -0.971908 2.407839 -0.194716 H 2.752192 3.845590 0.078534 H 4.710066 2.474983 0.539134 H 4.529589 -0.002392 0.602592 H 2.336127 -1.062683 0.155102 H -4.148239 3.333375 0.541961 H -1.969173 4.304563 0.059317 H -2.483600 -0.592934 0.205420 H -4.433514 0.867814 0.651678 N 0.284925 2.932227 -0.483675 C 0.425978 4.347483 -0.700248 H -0.424722 4.714535 -1.270298 H 1.323336 4.536095 -1.286618 H 0.494550 4.920954 0.231321 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.155142 -1.594356 -0.214668 1 C 6.0000 0 12.011 0.025083 0.289273 -1.034607 2 H 1.0000 0 1.008 -0.013181 0.027740 -3.097355 3 C 6.0000 0 12.011 2.487005 1.467067 -0.323020 4 C 6.0000 0 12.011 -2.152481 1.920641 -0.294274 5 C 6.0000 0 12.011 2.676175 4.108628 -0.373209 6 C 6.0000 0 12.011 5.009362 5.231959 0.131050 7 C 6.0000 0 12.011 7.108526 3.757007 0.645216 8 C 6.0000 0 12.011 6.922007 1.149902 0.719958 9 C 6.0000 0 12.011 4.596205 0.035078 0.253139 10 C 6.0000 0 12.011 -4.488052 0.920144 0.319523 11 C 6.0000 0 12.011 -6.556435 2.460361 0.785010 12 C 6.0000 0 12.011 -6.252008 5.054594 0.664072 13 C 6.0000 0 12.011 -3.913312 6.100032 0.124943 14 C 6.0000 0 12.011 -1.836640 4.550156 -0.367960 15 H 1.0000 0 1.008 5.200889 7.267112 0.148407 16 H 1.0000 0 1.008 8.900734 4.677041 1.018816 17 H 1.0000 0 1.008 8.559682 -0.004520 1.138734 18 H 1.0000 0 1.008 4.414641 -2.008179 0.293100 19 H 1.0000 0 1.008 -7.839035 6.299167 1.024159 20 H 1.0000 0 1.008 -3.721199 8.134446 0.112093 21 H 1.0000 0 1.008 -4.693325 -1.120483 0.388187 22 H 1.0000 0 1.008 -8.378126 1.639931 1.231493 23 N 7.0000 0 14.007 0.538431 5.541106 -0.914014 24 C 6.0000 0 12.011 0.804981 8.215552 -1.323276 25 H 1.0000 0 1.008 -0.802608 8.909181 -2.400515 26 H 1.0000 0 1.008 2.500744 8.571977 -2.431356 27 H 1.0000 0 1.008 0.934565 9.299256 0.437134 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091290950621 0.00000000 0.00000000 H 2 1 0 1.100484187269 106.13461907 0.00000000 C 2 1 3 1.492487502585 110.94075744 242.21960567 C 2 1 3 1.492170948214 110.88890121 117.76272417 C 4 2 1 1.401685087496 118.29539900 203.30689956 C 6 4 2 1.396056272664 118.95849989 184.02797420 C 7 6 4 1.384619397244 120.46795465 0.69905351 C 8 7 6 1.383712326976 120.69210093 358.66369106 C 4 2 1 1.383094931440 122.08934140 26.61467347 C 5 2 1 1.383232895263 122.02006906 333.69469695 C 11 5 2 1.386722358591 121.46603798 185.83475541 C 12 11 5 1.383709551598 118.88235944 359.06873408 C 13 12 11 1.385302690726 120.64641153 359.03543018 C 14 13 12 1.395828060988 120.47598826 1.60805543 H 7 6 4 1.081754405304 120.55704813 181.43646911 H 8 7 6 1.084238595032 118.97701140 179.61521748 H 9 8 7 1.083204271859 120.73581403 180.55618339 H 10 4 2 1.085711586932 118.58812062 356.34748693 H 13 12 11 1.084138877831 120.29056604 180.12900978 H 14 13 12 1.081376248428 118.87211433 182.24073827 H 11 5 2 1.085910828598 118.54552468 4.35077281 H 12 11 5 1.083329552236 120.36795711 178.94430572 N 6 4 2 1.391486061392 119.28233914 4.24961836 C 24 6 4 1.438662006693 119.15382132 188.86604659 H 25 24 6 1.087830612459 109.52029969 158.25897722 H 25 24 6 1.088419719725 109.41476746 40.42664371 H 25 24 6 1.096080582251 113.13386735 279.46252467 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062241029100 0.00000000 0.00000000 H 2 1 0 2.079613728649 106.13461907 0.00000000 C 2 1 3 2.820392638186 110.94075744 242.21960567 C 2 1 3 2.819794437118 110.88890121 117.76272417 C 4 2 1 2.648800941368 118.29539900 203.30689956 C 6 4 2 2.638164022878 118.95849989 184.02797420 C 7 6 4 2.616551460506 120.46795465 0.69905351 C 8 7 6 2.614837346116 120.69210093 358.66369106 C 4 2 1 2.613670637636 122.08934140 26.61467347 C 5 2 1 2.613931351479 122.02006906 333.69469695 C 11 5 2 2.620525481522 121.46603798 185.83475541 C 12 11 5 2.614832101412 118.88235944 359.06873408 C 13 12 11 2.617842698056 120.64641153 359.03543018 C 14 13 12 2.637732765309 120.47598826 1.60805543 H 7 6 4 2.044219570187 120.55704813 181.43646911 H 8 7 6 2.048914008439 118.97701140 179.61521748 H 9 8 7 2.046959420908 120.73581403 180.55618339 H 10 4 2 2.051697559726 118.58812062 356.34748693 H 13 12 11 2.048725570237 120.29056604 180.12900978 H 14 13 12 2.043504957256 118.87211433 182.24073827 H 11 5 2 2.052074071910 118.54552468 4.35077281 H 12 11 5 2.047196166510 120.36795711 178.94430572 N 6 4 2 2.629527575200 119.28233914 4.24961836 C 24 6 4 2.718677191927 119.15382132 188.86604659 H 25 24 6 2.055701937644 109.52029969 158.25897722 H 25 24 6 2.056815189039 109.41476746 40.42664371 H 25 24 6 2.071292121164 113.13386735 279.46252467 ************************************************************ * 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 ... 5.708e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.094 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) ... 31665 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31665 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1131 Average number of shells per batch ... 132.72 (61.16%) Average number of basis functions per batch ... 342.72 (63.12%) Average number of large shells per batch ... 98.57 (74.27%) Average number of large basis fcns per batch ... 247.52 (72.22%) Maximum spatial batch extension ... 18.35, 15.65, 18.89 au Average spatial batch extension ... 0.42, 0.42, 0.47 au Time for grid setup = 0.153 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 12846 ( 0.0 sec) # of grid points (after weights+screening) ... 11672 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11672 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 ... 140.96 (64.96%) Average number of basis functions per batch ... 368.42 (67.85%) Average number of large shells per batch ... 107.00 (75.91%) Average number of large basis fcns per batch ... 272.46 (73.95%) Maximum spatial batch extension ... 13.48, 14.16, 16.07 au Average spatial batch extension ... 0.53, 0.53, 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) ... 14755 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14755 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 ... 139.38 (64.23%) Average number of basis functions per batch ... 361.94 (66.66%) Average number of large shells per batch ... 104.59 (75.04%) Average number of large basis fcns per batch ... 264.66 (73.12%) Maximum spatial batch extension ... 13.66, 15.65, 17.85 au Average spatial batch extension ... 0.48, 0.47, 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) ... 27702 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27702 Total number of batches ... 447 Average number of points per batch ... 61 Average number of grid points per atom ... 989 Average number of shells per batch ... 133.68 (61.61%) Average number of basis functions per batch ... 344.98 (63.53%) Average number of large shells per batch ... 99.51 (74.44%) Average number of large basis fcns per batch ... 250.04 (72.48%) Maximum spatial batch extension ... 18.17, 15.07, 14.92 au Average spatial batch extension ... 0.44, 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 = 0.565 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 ... 1619.8895 GEPOL Surface-area ... 825.0764 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 -594.9833044674 0.000000000000 0.00029907 0.00000511 0.0009516 0.001561449 1 -594.9833357153 -0.000031247890 0.00075540 0.00001000 0.0008599 0.001409499 2 -594.9833863480 -0.000050632698 0.00126660 0.00001621 0.0006884 0.001131990 3 -594.9834449357 -0.000058587707 0.00195021 0.00002430 0.0004127 0.000679085 *** 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 -594.98347799 -0.0000330591 0.000011 0.000011 0.000014 0.000000 *** Restarting incremental Fock matrix formation *** 5 -594.98347800 -0.0000000045 0.000003 0.000015 0.000009 0.000000 6 -594.98347796 0.0000000388 0.000006 0.000012 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 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 ... 1906 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 120.88 (55.71%) Average number of basis functions per batch ... 308.09 (56.74%) Average number of large shells per batch ... 88.02 (72.81%) Average number of large basis fcns per batch ... 217.41 (70.57%) Maximum spatial batch extension ... 21.09, 16.13, 13.99 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 ... 0.000874886 Integrated number of electrons ... 104.000152925 Previous integrated no of electrons ... 104.012642214 Old exchange energy = -9.748567656 Eh New exchange energy = -9.748499628 Eh Exchange energy change after final integration = 0.000068028 Eh Total energy after final integration = -594.982535057 Eh Final COS-X integration done in = 13.038 sec Total Energy : -594.98253506 Eh -16190.29788 eV Last Energy change ... -1.0865e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 18 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.982535057301 ------------------------- -------------------- ************************************************************ * 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 : -0.000077447 -0.000009259 0.000043943 2 C : -0.000087311 0.000092443 0.000076390 3 H : 0.000083722 -0.000029582 0.000040688 4 C : 0.000300483 -0.000179808 -0.000020825 5 C : -0.000258869 -0.000086790 0.000108856 6 C : 0.000088021 0.000091084 -0.000022572 7 C : -0.000112023 -0.000166619 0.000024277 8 C : -0.000248482 -0.000022367 0.000015108 9 C : 0.000229197 -0.000092147 0.000056850 10 C : -0.000153297 0.000150235 -0.000041206 11 C : 0.000075950 0.000151048 -0.000077354 12 C : -0.000273437 -0.000176838 0.000092660 13 C : 0.000125803 0.000048372 0.000012391 14 C : 0.000084152 -0.000264189 -0.000071586 15 C : -0.000152092 0.000113798 -0.000016211 16 H : 0.000019719 0.000048513 0.000026287 17 H : -0.000012890 0.000030621 0.000003513 18 H : -0.000031660 0.000016235 0.000054201 19 H : -0.000052578 -0.000006866 0.000038579 20 H : -0.000002747 0.000032168 -0.000015684 21 H : -0.000134457 0.000023008 0.000079498 22 H : 0.000051012 -0.000035878 0.000021763 23 H : -0.000010272 0.000002316 -0.000020928 24 N : 0.000102872 -0.000048091 -0.000000300 25 C : -0.000131331 0.000092130 -0.000146625 26 H : -0.000119285 -0.000014236 0.000067030 27 H : 0.000171454 0.000014923 0.000072798 28 H : 0.000031935 0.000066797 0.000009507 Difference to translation invariance: : -0.0004938575 -0.0001589765 0.0004110487 Norm of the cartesian gradient ... 0.0009646465 RMS gradient ... 0.0001052516 MAX gradient ... 0.0003004829 ------- TIMINGS ------- Total SCF gradient time ... 24.601 sec One electron gradient .... 0.282 sec ( 1.1%) Prescreening matrices .... 0.265 sec ( 1.1%) RI-J Coulomb gradient .... 2.303 sec ( 9.4%) COSX gradient .... 13.120 sec ( 53.3%) XC gradient .... 5.845 sec ( 23.8%) CPCM gradient .... 2.022 sec ( 8.2%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.999 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 .... -594.982535057 Eh Current gradient norm .... 0.000964646 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 .... 0.999978155 Lowest eigenvalues of augmented Hessian: -0.000002691 0.005086664 0.015921147 0.016450166 0.019589847 Length of the computed step .... 0.006609908 The final length of the internal step .... 0.006609908 Converting the step to cartesian space: Initial RMS(Int)= 0.0005309205 Transforming coordinates: Iter 0: RMS(Cart)= 0.0014934693 RMS(Int)= 0.0005308647 Iter 1: RMS(Cart)= 0.0000008810 RMS(Int)= 0.0000004645 Iter 2: RMS(Cart)= 0.0000000010 RMS(Int)= 0.0000000006 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000287766 0.0000050000 NO RMS gradient 0.0000651616 0.0001000000 YES MAX gradient 0.0002582647 0.0003000000 YES RMS step 0.0005309205 0.0020000000 YES MAX step 0.0020122624 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.07 Max(Dihed) 0.12 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) 1.0913 0.000017 -0.0000 1.0913 2. B(H 2,C 1) 1.1005 -0.000020 0.0000 1.1005 3. B(C 3,C 1) 1.4925 0.000062 -0.0001 1.4924 4. B(C 4,C 1) 1.4922 0.000027 -0.0001 1.4921 5. B(C 5,C 3) 1.4017 0.000051 -0.0001 1.4015 6. B(C 6,C 5) 1.3961 -0.000161 0.0001 1.3961 7. B(C 7,C 6) 1.3846 -0.000061 0.0001 1.3847 8. B(C 8,C 7) 1.3837 -0.000004 0.0000 1.3837 9. B(C 9,C 8) 1.3870 0.000048 -0.0001 1.3870 10. B(C 9,C 3) 1.3831 -0.000123 0.0002 1.3832 11. B(C 10,C 4) 1.3832 -0.000079 0.0001 1.3833 12. B(C 11,C 10) 1.3867 0.000020 -0.0000 1.3867 13. B(C 12,C 11) 1.3837 0.000070 -0.0001 1.3837 14. B(C 13,C 12) 1.3853 -0.000025 0.0000 1.3854 15. B(C 14,C 4) 1.4020 0.000029 -0.0001 1.4019 16. B(C 14,C 13) 1.3958 -0.000100 0.0000 1.3958 17. B(H 15,C 6) 1.0818 0.000054 -0.0001 1.0817 18. B(H 16,C 7) 1.0842 0.000015 -0.0000 1.0842 19. B(H 17,C 8) 1.0832 -0.000015 0.0000 1.0832 20. B(H 18,C 9) 1.0857 0.000009 -0.0000 1.0857 21. B(H 19,C 12) 1.0841 0.000009 -0.0000 1.0841 22. B(H 20,C 13) 1.0814 0.000020 -0.0000 1.0813 23. B(H 21,C 10) 1.0859 0.000021 -0.0000 1.0859 24. B(H 22,C 11) 1.0833 -0.000018 0.0000 1.0834 25. B(N 23,C 14) 1.3922 0.000258 -0.0002 1.3920 26. B(N 23,C 5) 1.3915 0.000109 -0.0000 1.3915 27. B(C 24,N 23) 1.4387 0.000193 -0.0002 1.4384 28. B(H 25,C 24) 1.0878 0.000045 -0.0001 1.0878 29. B(H 26,C 24) 1.0884 0.000126 -0.0002 1.0883 30. B(H 27,C 24) 1.0961 0.000043 -0.0001 1.0960 31. A(H 0,C 1,H 2) 106.13 0.000015 0.01 106.14 32. A(H 0,C 1,C 3) 110.94 0.000008 -0.01 110.93 33. A(H 2,C 1,C 3) 108.59 -0.000105 0.03 108.62 34. A(H 0,C 1,C 4) 110.89 -0.000098 0.02 110.91 35. A(H 2,C 1,C 4) 108.60 0.000045 -0.02 108.58 36. A(C 3,C 1,C 4) 111.48 0.000130 -0.03 111.45 37. A(C 5,C 3,C 9) 119.53 0.000074 -0.01 119.52 38. A(C 1,C 3,C 9) 122.09 0.000003 -0.00 122.09 39. A(C 1,C 3,C 5) 118.30 -0.000076 0.02 118.31 40. A(C 1,C 4,C 14) 118.35 -0.000039 0.00 118.35 41. A(C 1,C 4,C 10) 122.02 -0.000073 0.02 122.04 42. A(C 10,C 4,C 14) 119.53 0.000112 -0.02 119.52 43. A(C 6,C 5,N 23) 121.76 0.000048 -0.00 121.75 44. A(C 3,C 5,N 23) 119.28 0.000043 -0.02 119.26 45. A(C 3,C 5,C 6) 118.96 -0.000091 0.02 118.98 46. A(C 7,C 6,H 15) 118.97 -0.000053 0.01 118.98 47. A(C 5,C 6,H 15) 120.56 0.000023 -0.01 120.55 48. A(C 5,C 6,C 7) 120.47 0.000030 -0.00 120.46 49. A(C 8,C 7,H 16) 120.32 -0.000032 0.01 120.33 50. A(C 6,C 7,H 16) 118.98 -0.000082 0.02 118.99 51. A(C 6,C 7,C 8) 120.69 0.000115 -0.02 120.67 52. A(C 9,C 8,H 17) 120.43 0.000087 -0.02 120.41 53. A(C 7,C 8,H 17) 120.74 0.000078 -0.01 120.72 54. A(C 7,C 8,C 9) 118.83 -0.000165 0.03 118.86 55. A(C 8,C 9,H 18) 119.91 0.000017 -0.00 119.91 56. A(C 3,C 9,H 18) 118.59 -0.000055 0.01 118.60 57. A(C 3,C 9,C 8) 121.49 0.000038 -0.01 121.47 58. A(C 11,C 10,H 21) 119.97 0.000026 -0.00 119.97 59. A(C 4,C 10,H 21) 118.55 -0.000108 0.02 118.57 60. A(C 4,C 10,C 11) 121.47 0.000082 -0.02 121.44 61. A(C 12,C 11,H 22) 120.75 0.000097 -0.02 120.73 62. A(C 10,C 11,H 22) 120.37 0.000110 -0.02 120.35 63. A(C 10,C 11,C 12) 118.88 -0.000207 0.04 118.92 64. A(C 11,C 12,H 19) 120.29 0.000005 0.00 120.29 65. A(C 11,C 12,C 13) 120.65 0.000087 -0.02 120.63 66. A(C 13,C 12,H 19) 119.05 -0.000091 0.02 119.07 67. A(C 12,C 13,C 14) 120.48 0.000103 -0.02 120.46 68. A(C 14,C 13,H 20) 120.65 0.000081 -0.02 120.63 69. A(C 12,C 13,H 20) 118.87 -0.000184 0.04 118.91 70. A(C 4,C 14,C 13) 118.95 -0.000176 0.04 118.99 71. A(C 13,C 14,N 23) 121.89 0.000182 -0.03 121.86 72. A(C 4,C 14,N 23) 119.16 -0.000006 -0.01 119.15 73. A(C 14,N 23,C 24) 119.36 0.000036 -0.00 119.36 74. A(C 5,N 23,C 24) 119.15 -0.000003 0.01 119.16 75. A(C 5,N 23,C 14) 119.08 -0.000027 -0.01 119.07 76. A(H 26,C 24,H 27) 108.40 -0.000093 0.05 108.45 77. A(H 25,C 24,H 27) 108.53 -0.000028 0.02 108.54 78. A(N 23,C 24,H 27) 113.13 0.000067 -0.02 113.11 79. A(H 25,C 24,H 26) 107.70 0.000117 -0.07 107.63 80. A(N 23,C 24,H 26) 109.41 -0.000018 -0.00 109.41 81. A(N 23,C 24,H 25) 109.52 -0.000042 0.02 109.54 82. D(C 5,C 3,C 1,H 2) 87.03 0.000066 -0.05 86.98 83. D(C 9,C 3,C 1,H 2) -89.66 0.000038 -0.05 -89.71 84. D(C 9,C 3,C 1,H 0) 26.61 -0.000002 -0.03 26.59 85. D(C 5,C 3,C 1,C 4) -32.57 -0.000001 -0.03 -32.60 86. D(C 5,C 3,C 1,H 0) -156.69 0.000026 -0.03 -156.72 87. D(C 9,C 3,C 1,C 4) 150.73 -0.000029 -0.03 150.71 88. D(C 10,C 4,C 1,H 0) -26.31 0.000030 0.05 -26.26 89. D(C 14,C 4,C 1,C 3) 33.18 -0.000013 0.06 33.24 90. D(C 14,C 4,C 1,H 2) -86.42 0.000009 0.05 -86.37 91. D(C 10,C 4,C 1,H 2) 89.94 0.000019 0.06 90.00 92. D(C 10,C 4,C 1,C 3) -150.45 -0.000003 0.06 -150.39 93. D(C 14,C 4,C 1,H 0) 157.33 0.000020 0.04 157.37 94. D(C 6,C 5,C 3,C 9) 0.81 -0.000005 -0.01 0.79 95. D(C 6,C 5,C 3,C 1) -175.97 -0.000030 -0.01 -175.98 96. D(N 23,C 5,C 3,C 1) 4.25 -0.000012 -0.04 4.21 97. D(N 23,C 5,C 3,C 9) -178.97 0.000013 -0.04 -179.01 98. D(H 15,C 6,C 5,N 23) 1.21 -0.000013 0.03 1.24 99. D(H 15,C 6,C 5,C 3) -178.56 0.000005 0.01 -178.55 100. D(C 7,C 6,C 5,N 23) -179.53 -0.000012 0.03 -179.50 101. D(C 7,C 6,C 5,C 3) 0.70 0.000006 0.01 0.71 102. D(H 16,C 7,C 6,H 15) -1.11 -0.000008 0.02 -1.09 103. D(H 16,C 7,C 6,C 5) 179.62 -0.000010 0.02 179.63 104. D(C 8,C 7,C 6,H 15) 177.94 -0.000002 0.00 177.94 105. D(C 8,C 7,C 6,C 5) -1.34 -0.000003 0.00 -1.33 106. D(H 17,C 8,C 7,H 16) -0.41 0.000019 -0.05 -0.46 107. D(H 17,C 8,C 7,C 6) -179.44 0.000014 -0.04 -179.48 108. D(C 9,C 8,C 7,H 16) 179.48 0.000004 -0.03 179.45 109. D(C 9,C 8,C 7,C 6) 0.44 -0.000002 -0.01 0.43 110. D(H 18,C 9,C 3,C 1) -3.65 0.000007 0.03 -3.62 111. D(C 8,C 9,C 3,C 5) -1.73 -0.000001 0.01 -1.72 112. D(C 8,C 9,C 3,C 1) 174.93 0.000023 0.01 174.93 113. D(H 18,C 9,C 8,H 17) -0.45 0.000002 0.01 -0.45 114. D(H 18,C 9,C 8,C 7) 179.66 0.000018 -0.02 179.64 115. D(C 3,C 9,C 8,H 17) -179.01 -0.000013 0.03 -178.98 116. D(C 3,C 9,C 8,C 7) 1.10 0.000003 0.01 1.11 117. D(H 18,C 9,C 3,C 5) 179.70 -0.000017 0.03 179.73 118. D(H 21,C 10,C 4,C 14) -179.32 0.000001 0.00 -179.32 119. D(H 21,C 10,C 4,C 1) 4.35 -0.000005 -0.00 4.35 120. D(C 11,C 10,C 4,C 14) 2.16 -0.000023 0.03 2.19 121. D(C 11,C 10,C 4,C 1) -174.17 -0.000028 0.03 -174.14 122. D(H 22,C 11,C 10,H 21) 0.45 -0.000021 0.05 0.49 123. D(H 22,C 11,C 10,C 4) 178.94 0.000001 0.01 178.96 124. D(C 12,C 11,C 10,H 21) -179.43 -0.000024 0.05 -179.38 125. D(C 12,C 11,C 10,C 4) -0.93 -0.000002 0.02 -0.91 126. D(H 19,C 12,C 11,H 22) 0.25 0.000004 -0.02 0.24 127. D(H 19,C 12,C 11,C 10) -179.87 0.000007 -0.02 -179.89 128. D(C 13,C 12,C 11,H 22) 179.16 0.000017 -0.03 179.13 129. D(C 13,C 12,C 11,C 10) -0.96 0.000020 -0.04 -1.00 130. D(H 20,C 13,C 12,H 19) 1.16 0.000020 -0.08 1.08 131. D(H 20,C 13,C 12,C 11) -177.76 0.000005 -0.06 -177.82 132. D(C 14,C 13,C 12,H 19) -179.47 0.000006 -0.01 -179.48 133. D(C 14,C 13,C 12,C 11) 1.61 -0.000008 0.01 1.61 134. D(N 23,C 14,C 13,H 20) -0.60 -0.000030 0.08 -0.52 135. D(C 4,C 14,C 13,H 20) 178.99 -0.000034 0.12 179.11 136. D(C 4,C 14,C 13,C 12) -0.36 -0.000019 0.05 -0.32 137. D(N 23,C 14,C 4,C 10) 178.11 0.000032 -0.04 178.08 138. D(N 23,C 14,C 4,C 1) -5.43 0.000036 -0.03 -5.46 139. D(N 23,C 14,C 13,C 12) -179.95 -0.000015 0.01 -179.94 140. D(C 13,C 14,C 4,C 10) -1.49 0.000035 -0.07 -1.55 141. D(C 13,C 14,C 4,C 1) 174.97 0.000039 -0.06 174.91 142. D(C 24,N 23,C 5,C 3) -171.13 -0.000011 0.05 -171.08 143. D(C 14,N 23,C 5,C 6) -153.21 -0.000020 0.05 -153.16 144. D(C 14,N 23,C 5,C 3) 26.56 -0.000039 0.08 26.64 145. D(C 24,N 23,C 14,C 13) -8.61 -0.000001 0.02 -8.60 146. D(C 24,N 23,C 14,C 4) 171.80 0.000004 -0.02 171.78 147. D(C 5,N 23,C 14,C 13) 153.65 0.000020 -0.01 153.64 148. D(C 5,N 23,C 14,C 4) -25.94 0.000025 -0.04 -25.98 149. D(C 24,N 23,C 5,C 6) 9.09 0.000007 0.03 9.12 150. D(H 27,C 24,N 23,C 14) 81.72 0.000028 -0.03 81.69 151. D(H 27,C 24,N 23,C 5) -80.54 0.000011 0.00 -80.53 152. D(H 26,C 24,N 23,C 14) -157.32 -0.000058 0.02 -157.30 153. D(H 26,C 24,N 23,C 5) 40.43 -0.000075 0.05 40.48 154. D(H 25,C 24,N 23,C 14) -39.49 0.000048 -0.05 -39.54 155. D(H 25,C 24,N 23,C 5) 158.26 0.000032 -0.02 158.24 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.081611 -0.844155 -0.115586 C 0.013317 0.153015 -0.548573 H -0.007526 0.015774 -1.640308 C 1.315804 0.776311 -0.171362 C -1.138713 1.016122 -0.155779 C 1.415992 2.174035 -0.197064 C 2.650394 2.768778 0.070652 C 3.761393 1.988388 0.342714 C 3.662523 0.608720 0.381157 C 2.432112 0.018464 0.133431 C -2.374548 0.486845 0.170065 C -3.468586 1.302472 0.416625 C -3.307972 2.675235 0.351627 C -2.070392 3.228265 0.065709 C -0.971776 2.407527 -0.194679 H 2.751233 3.845704 0.080522 H 4.709600 2.475130 0.541452 H 4.529288 -0.002257 0.602121 H 2.336577 -1.062829 0.153495 H -4.147908 3.333684 0.542066 H -1.968262 4.304735 0.056892 H -2.483778 -0.592903 0.206533 H -4.432440 0.868464 0.653904 N 0.284829 2.931897 -0.483878 C 0.425630 4.346902 -0.700727 H -0.424563 4.713946 -1.271442 H 1.322565 4.535387 -1.287473 H 0.493757 4.920223 0.230867 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.154223 -1.595222 -0.218426 1 C 6.0000 0 12.011 0.025166 0.289157 -1.036653 2 H 1.0000 0 1.008 -0.014221 0.029809 -3.099734 3 C 6.0000 0 12.011 2.486509 1.467016 -0.323827 4 C 6.0000 0 12.011 -2.151856 1.920193 -0.294379 5 C 6.0000 0 12.011 2.675837 4.108331 -0.372398 6 C 6.0000 0 12.011 5.008519 5.232232 0.133513 7 C 6.0000 0 12.011 7.108003 3.757509 0.647636 8 C 6.0000 0 12.011 6.921166 1.150315 0.720283 9 C 6.0000 0 12.011 4.596026 0.034892 0.252148 10 C 6.0000 0 12.011 -4.487245 0.920003 0.321376 11 C 6.0000 0 12.011 -6.554677 2.461315 0.787308 12 C 6.0000 0 12.011 -6.251162 5.055461 0.664478 13 C 6.0000 0 12.011 -3.912473 6.100537 0.124172 14 C 6.0000 0 12.011 -1.836390 4.549566 -0.367891 15 H 1.0000 0 1.008 5.199077 7.267327 0.152165 16 H 1.0000 0 1.008 8.899854 4.677318 1.023196 17 H 1.0000 0 1.008 8.559113 -0.004265 1.137843 18 H 1.0000 0 1.008 4.415490 -2.008456 0.290064 19 H 1.0000 0 1.008 -7.838410 6.299751 1.024357 20 H 1.0000 0 1.008 -3.719477 8.134771 0.107511 21 H 1.0000 0 1.008 -4.693661 -1.120424 0.390291 22 H 1.0000 0 1.008 -8.376097 1.641160 1.235699 23 N 7.0000 0 14.007 0.538248 5.540481 -0.914397 24 C 6.0000 0 12.011 0.804325 8.214455 -1.324183 25 H 1.0000 0 1.008 -0.802307 8.908066 -2.402677 26 H 1.0000 0 1.008 2.499287 8.570639 -2.432972 27 H 1.0000 0 1.008 0.933065 9.297873 0.436275 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091255681394 0.00000000 0.00000000 H 2 1 0 1.100524834528 106.14141361 0.00000000 C 2 1 3 1.492399788042 110.93269163 242.18272096 C 2 1 3 1.492117831351 110.91352928 117.75723438 C 4 2 1 1.401545655102 118.31119357 203.27774008 C 6 4 2 1.396115791100 118.98128389 184.01703370 C 7 6 4 1.384681971779 120.46431806 0.70706365 C 8 7 6 1.383739896611 120.66776181 358.66784637 C 4 2 1 1.383248066724 122.08648090 26.58776115 C 5 2 1 1.383327833560 122.03552624 333.74009176 C 11 5 2 1.386708026412 121.44407180 185.86565246 C 12 11 5 1.383654418112 118.92160376 359.08741058 C 13 12 11 1.385351121570 120.62715068 358.99665032 C 14 13 12 1.395840362771 120.45667692 1.61302037 H 7 6 4 1.081681734570 120.55070462 181.44541416 H 8 7 6 1.084209825074 118.99301547 179.63480437 H 9 8 7 1.083235210284 120.72147878 180.51793425 H 10 4 2 1.085691175853 118.60145993 356.37942194 H 13 12 11 1.084119766640 120.29101642 180.10523054 H 14 13 12 1.081339896968 118.91140317 182.17948735 H 11 5 2 1.085871007606 118.57002547 4.34880282 H 12 11 5 1.083364209434 120.34646815 178.95721786 N 6 4 2 1.391454926120 119.26415770 4.21481460 C 24 6 4 1.438433297616 119.16214801 188.91633279 H 25 24 6 1.087779230458 109.54318960 158.24036396 H 25 24 6 1.088250912050 109.41067153 40.47686177 H 25 24 6 1.095994973277 113.11196204 279.46673872 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062174379921 0.00000000 0.00000000 H 2 1 0 2.079690540837 106.14141361 0.00000000 C 2 1 3 2.820226881721 110.93269163 242.18272096 C 2 1 3 2.819694060793 110.91352928 117.75723438 C 4 2 1 2.648537452330 118.31119357 203.27774008 C 6 4 2 2.638276496423 118.98128389 184.01703370 C 7 6 4 2.616669709241 120.46431806 0.70706365 C 8 7 6 2.614889445175 120.66776181 358.66784637 C 4 2 1 2.613960021385 122.08648090 26.58776115 C 5 2 1 2.614110758859 122.03552624 333.74009176 C 11 5 2 2.620498397629 121.44407180 185.86565246 C 12 11 5 2.614727914222 118.92160376 359.08741058 C 13 12 11 2.617934219087 120.62715068 358.99665032 C 14 13 12 2.637756012311 120.45667692 1.61302037 H 7 6 4 2.044082242403 120.55070462 181.44541416 H 8 7 6 2.048859641097 118.99301547 179.63480437 H 9 8 7 2.047017886058 120.72147878 180.51793425 H 10 4 2 2.051658988378 118.60145993 356.37942194 H 13 12 11 2.048689455319 120.29101642 180.10523054 H 14 13 12 2.043436262951 118.91140317 182.17948735 H 11 5 2 2.051998821141 118.57002547 4.34880282 H 12 11 5 2.047261659122 120.34646815 178.95721786 N 6 4 2 2.629468738063 119.26415770 4.21481460 C 24 6 4 2.718244994407 119.16214801 188.91633279 H 25 24 6 2.055604839734 109.54318960 158.24036396 H 25 24 6 2.056496188765 109.41067153 40.47686177 H 25 24 6 2.071130343647 113.11196204 279.46673872 --------------------- 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) 19802 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 ( 0.030 sec) Shell pair data done in ( 0.036 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.604 sec ( 0.010 min) One electron matrix time ... 0.173 sec ( 0.003 min) = 28.6% Schwartz matrix evaluation time ... 0.336 sec ( 0.006 min) = 55.6% Two index repulsion integral time ... 0.025 sec ( 0.000 min) = 4.1% Cholesky decomposition of V ... 0.016 sec ( 0.000 min) = 2.7% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 878 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... AcrH2 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 104 Basis Dimension Dim .... 543 Nuclear Repulsion ENuc .... 930.8671734271 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 ... 5.708e-06 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.094 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: AcrH2.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) ... 31664 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 31664 Total number of batches ... 508 Average number of points per batch ... 62 Average number of grid points per atom ... 1131 Average number of shells per batch ... 132.72 (61.16%) Average number of basis functions per batch ... 342.72 (63.12%) Average number of large shells per batch ... 98.58 (74.28%) Average number of large basis fcns per batch ... 247.63 (72.25%) Maximum spatial batch extension ... 18.35, 15.65, 18.88 au Average spatial batch extension ... 0.42, 0.43, 0.47 au Time for grid setup = 0.159 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) ... 11671 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 11671 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 ... 140.92 (64.94%) Average number of basis functions per batch ... 368.31 (67.83%) Average number of large shells per batch ... 107.04 (75.96%) Average number of large basis fcns per batch ... 272.58 (74.01%) Maximum spatial batch extension ... 13.48, 14.15, 16.06 au Average spatial batch extension ... 0.53, 0.53, 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) ... 14755 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 14755 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 ... 139.72 (64.39%) Average number of basis functions per batch ... 362.72 (66.80%) Average number of large shells per batch ... 105.09 (75.22%) Average number of large basis fcns per batch ... 266.16 (73.38%) Maximum spatial batch extension ... 13.66, 15.65, 17.85 au Average spatial batch extension ... 0.49, 0.47, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30704 ( 0.0 sec) # of grid points (after weights+screening) ... 27701 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27701 Total number of batches ... 447 Average number of points per batch ... 61 Average number of grid points per atom ... 989 Average number of shells per batch ... 133.75 (61.64%) Average number of basis functions per batch ... 345.02 (63.54%) Average number of large shells per batch ... 99.67 (74.51%) Average number of large basis fcns per batch ... 250.65 (72.65%) Maximum spatial batch extension ... 18.16, 15.07, 14.92 au Average spatial batch extension ... 0.43, 0.43, 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 = 0.544 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 ... 1620.1076 GEPOL Surface-area ... 825.2177 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 -594.98347955 -594.9834795524 0.000114 0.000114 0.000106 0.000002 *** Restarting incremental Fock matrix formation *** 1 -594.98348013 -0.0000005732 0.000103 0.000265 0.000957 0.000014 2 -594.98348270 -0.0000025710 0.000009 0.000028 0.000048 0.000001 3 -594.98348272 -0.0000000258 0.000010 0.000022 0.000012 0.000000 4 -594.98348271 0.0000000076 0.000005 0.000015 0.000008 0.000000 5 -594.98348271 0.0000000074 0.000005 0.000010 0.000012 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 ... 1906 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Average number of shells per batch ... 121.08 (55.80%) Average number of basis functions per batch ... 308.93 (56.89%) Average number of large shells per batch ... 88.12 (72.78%) Average number of large basis fcns per batch ... 217.76 (70.49%) Maximum spatial batch extension ... 21.09, 16.13, 13.99 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 ... 0.000877687 Integrated number of electrons ... 104.000151516 Previous integrated no of electrons ... 104.012650550 Old exchange energy = -9.748620900 Eh New exchange energy = -9.748552675 Eh Exchange energy change after final integration = 0.000068225 Eh Total energy after final integration = -594.982536798 Eh Final COS-X integration done in = 13.113 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -594.98253680 Eh -16190.29793 eV Components: Nuclear Repulsion : 930.86717343 Eh 25330.18355 eV Electronic Energy : -1525.84971023 Eh -41520.48148 eV One Electron Energy: -2652.51319222 Eh -72178.55345 eV Two Electron Energy: 1126.66348199 Eh 30658.07197 eV CPCM Dielectric : -0.01112508 Eh -0.30273 eV Virial components: Potential Energy : -1187.29586263 Eh -32307.96293 eV Kinetic Energy : 592.31332584 Eh 16117.66500 eV Virial Ratio : 2.00450642 DFT components: N(Alpha) : 52.000075757839 electrons N(Beta) : 52.000075757839 electrons N(Total) : 104.000151515679 electrons E(X) : -72.782159521520 Eh E(C) : -4.124620790355 Eh E(XC) : -76.906780311875 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03687436 Charge-correction : -0.00000767 Eh -0.00021 eV Free-energy (cav+disp) : 0.00459601 Eh 0.12506 eV Corrected G(solv) : -594.97794846 Eh -16190.17307 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2261e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3762e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4857e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.6169e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (AcrH2.gbw) **** **** DENSITY FILE WAS UPDATED (AcrH2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (AcrH2.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 : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.196149 -386.2969 1 1.0000 -10.077288 -274.2169 2 1.0000 -10.077038 -274.2102 3 1.0000 -10.055747 -273.6308 4 1.0000 -10.042601 -273.2731 5 1.0000 -10.042579 -273.2725 6 1.0000 -10.037599 -273.1369 7 1.0000 -10.033141 -273.0156 8 1.0000 -10.033125 -273.0152 9 1.0000 -10.032962 -273.0108 10 1.0000 -10.032953 -273.0105 11 1.0000 -10.032326 -272.9935 12 1.0000 -10.032322 -272.9934 13 1.0000 -10.027405 -272.8595 14 1.0000 -10.027308 -272.8569 15 1.0000 -0.948108 -25.7993 16 1.0000 -0.832274 -22.6473 17 1.0000 -0.827280 -22.5114 18 1.0000 -0.771677 -20.9984 19 1.0000 -0.733257 -19.9529 20 1.0000 -0.718218 -19.5437 21 1.0000 -0.711662 -19.3653 22 1.0000 -0.678914 -18.4742 23 1.0000 -0.642590 -17.4858 24 1.0000 -0.604384 -16.4461 25 1.0000 -0.575907 -15.6712 26 1.0000 -0.571986 -15.5645 27 1.0000 -0.533089 -14.5061 28 1.0000 -0.521294 -14.1851 29 1.0000 -0.494469 -13.4552 30 1.0000 -0.456743 -12.4286 31 1.0000 -0.452394 -12.3103 32 1.0000 -0.444135 -12.0855 33 1.0000 -0.433911 -11.8073 34 1.0000 -0.429211 -11.6794 35 1.0000 -0.416753 -11.3404 36 1.0000 -0.411889 -11.2081 37 1.0000 -0.405092 -11.0231 38 1.0000 -0.392039 -10.6679 39 1.0000 -0.373372 -10.1600 40 1.0000 -0.365589 -9.9482 41 1.0000 -0.356940 -9.7128 42 1.0000 -0.355739 -9.6801 43 1.0000 -0.346572 -9.4307 44 1.0000 -0.333040 -9.0625 45 1.0000 -0.316266 -8.6060 46 1.0000 -0.315025 -8.5723 47 1.0000 -0.301986 -8.2175 48 1.0000 -0.249364 -6.7855 49 1.0000 -0.241740 -6.5781 50 1.0000 -0.238472 -6.4892 51 1.0000 -0.183718 -4.9992 52 0.0000 -0.029268 -0.7964 53 0.0000 -0.024845 -0.6761 54 0.0000 -0.016536 -0.4500 55 0.0000 0.003930 0.1070 56 0.0000 0.037486 1.0200 57 0.0000 0.048035 1.3071 58 0.0000 0.053859 1.4656 59 0.0000 0.054817 1.4916 60 0.0000 0.077672 2.1136 61 0.0000 0.084389 2.2963 62 0.0000 0.093699 2.5497 63 0.0000 0.095989 2.6120 64 0.0000 0.102140 2.7794 65 0.0000 0.104235 2.8364 66 0.0000 0.115273 3.1367 67 0.0000 0.121230 3.2988 68 0.0000 0.131049 3.5660 69 0.0000 0.136053 3.7022 70 0.0000 0.138513 3.7691 71 0.0000 0.142878 3.8879 72 0.0000 0.147591 4.0162 73 0.0000 0.152521 4.1503 74 0.0000 0.162050 4.4096 75 0.0000 0.170651 4.6437 76 0.0000 0.184461 5.0195 77 0.0000 0.191614 5.2141 78 0.0000 0.198298 5.3960 79 0.0000 0.207215 5.6386 80 0.0000 0.208601 5.6763 81 0.0000 0.216752 5.8981 82 0.0000 0.218915 5.9570 83 0.0000 0.228550 6.2192 84 0.0000 0.229421 6.2429 85 0.0000 0.233898 6.3647 86 0.0000 0.237244 6.4557 87 0.0000 0.244942 6.6652 88 0.0000 0.250132 6.8064 89 0.0000 0.253572 6.9000 90 0.0000 0.255427 6.9505 91 0.0000 0.268474 7.3056 92 0.0000 0.280270 7.6265 93 0.0000 0.284809 7.7501 94 0.0000 0.285683 7.7738 95 0.0000 0.297455 8.0941 96 0.0000 0.305557 8.3146 97 0.0000 0.314117 8.5476 98 0.0000 0.316053 8.6002 99 0.0000 0.332507 9.0480 100 0.0000 0.333940 9.0870 101 0.0000 0.340804 9.2738 102 0.0000 0.346617 9.4319 103 0.0000 0.354363 9.6427 104 0.0000 0.361599 9.8396 105 0.0000 0.366694 9.9782 106 0.0000 0.367656 10.0044 107 0.0000 0.368737 10.0338 108 0.0000 0.374482 10.1902 109 0.0000 0.384690 10.4679 110 0.0000 0.389323 10.5940 111 0.0000 0.391399 10.6505 112 0.0000 0.395570 10.7640 113 0.0000 0.409353 11.1391 114 0.0000 0.416263 11.3271 115 0.0000 0.416945 11.3457 116 0.0000 0.419642 11.4190 117 0.0000 0.421741 11.4762 118 0.0000 0.422831 11.5058 119 0.0000 0.430143 11.7048 120 0.0000 0.439063 11.9475 121 0.0000 0.450920 12.2702 122 0.0000 0.456545 12.4232 123 0.0000 0.460104 12.5201 124 0.0000 0.465112 12.6563 125 0.0000 0.471548 12.8315 126 0.0000 0.472568 12.8592 127 0.0000 0.486159 13.2290 128 0.0000 0.492584 13.4039 129 0.0000 0.495196 13.4750 130 0.0000 0.506237 13.7754 131 0.0000 0.513085 13.9617 132 0.0000 0.518997 14.1226 133 0.0000 0.527405 14.3514 134 0.0000 0.529667 14.4130 135 0.0000 0.550007 14.9664 136 0.0000 0.556912 15.1543 137 0.0000 0.564779 15.3684 138 0.0000 0.585578 15.9344 139 0.0000 0.590095 16.0573 140 0.0000 0.601737 16.3741 141 0.0000 0.602198 16.3866 142 0.0000 0.621487 16.9115 143 0.0000 0.625111 17.0101 144 0.0000 0.635385 17.2897 145 0.0000 0.642442 17.4817 146 0.0000 0.653820 17.7913 147 0.0000 0.657579 17.8936 148 0.0000 0.660605 17.9760 149 0.0000 0.664328 18.0773 150 0.0000 0.670039 18.2327 151 0.0000 0.682911 18.5830 152 0.0000 0.683799 18.6071 153 0.0000 0.699676 19.0392 154 0.0000 0.711144 19.3512 155 0.0000 0.712871 19.3982 156 0.0000 0.719990 19.5919 157 0.0000 0.734361 19.9830 158 0.0000 0.744577 20.2610 159 0.0000 0.747821 20.3492 160 0.0000 0.753252 20.4970 161 0.0000 0.764268 20.7968 162 0.0000 0.765549 20.8317 163 0.0000 0.781231 21.2584 164 0.0000 0.795963 21.6593 165 0.0000 0.799070 21.7438 166 0.0000 0.803343 21.8601 167 0.0000 0.815899 22.2017 168 0.0000 0.827743 22.5240 169 0.0000 0.834011 22.6946 170 0.0000 0.854659 23.2564 171 0.0000 0.867844 23.6152 172 0.0000 0.870538 23.6885 173 0.0000 0.871641 23.7186 174 0.0000 0.881229 23.9794 175 0.0000 0.883935 24.0531 176 0.0000 0.901539 24.5321 177 0.0000 0.919475 25.0202 178 0.0000 0.923101 25.1189 179 0.0000 0.930097 25.3092 180 0.0000 0.954187 25.9647 181 0.0000 0.961425 26.1617 182 0.0000 0.972470 26.4622 183 0.0000 0.980421 26.6786 184 0.0000 0.994633 27.0653 185 0.0000 0.999315 27.1928 186 0.0000 1.011004 27.5108 187 0.0000 1.018893 27.7255 188 0.0000 1.048551 28.5325 189 0.0000 1.074464 29.2376 190 0.0000 1.076613 29.2961 191 0.0000 1.080031 29.3891 192 0.0000 1.089491 29.6466 193 0.0000 1.094670 29.7875 194 0.0000 1.120541 30.4915 195 0.0000 1.127331 30.6762 196 0.0000 1.142748 31.0957 197 0.0000 1.149346 31.2753 198 0.0000 1.167555 31.7708 199 0.0000 1.168331 31.7919 200 0.0000 1.183111 32.1941 201 0.0000 1.185291 32.2534 202 0.0000 1.205549 32.8046 203 0.0000 1.208637 32.8887 204 0.0000 1.220333 33.2069 205 0.0000 1.226872 33.3849 206 0.0000 1.244206 33.8566 207 0.0000 1.247448 33.9448 208 0.0000 1.253629 34.1130 209 0.0000 1.264376 34.4054 210 0.0000 1.269146 34.5352 211 0.0000 1.274224 34.6734 212 0.0000 1.287794 35.0427 213 0.0000 1.312546 35.7162 214 0.0000 1.319938 35.9173 215 0.0000 1.339971 36.4625 216 0.0000 1.363832 37.1117 217 0.0000 1.368791 37.2467 218 0.0000 1.376177 37.4477 219 0.0000 1.385130 37.6913 220 0.0000 1.398705 38.0607 221 0.0000 1.400871 38.1196 222 0.0000 1.415016 38.5046 223 0.0000 1.422330 38.7036 224 0.0000 1.437018 39.1032 225 0.0000 1.438258 39.1370 226 0.0000 1.471723 40.0476 227 0.0000 1.475253 40.1437 228 0.0000 1.478921 40.2435 229 0.0000 1.487663 40.4814 230 0.0000 1.503614 40.9154 231 0.0000 1.509546 41.0768 232 0.0000 1.515315 41.2338 233 0.0000 1.534750 41.7627 234 0.0000 1.539895 41.9027 235 0.0000 1.555205 42.3193 236 0.0000 1.573067 42.8053 237 0.0000 1.574669 42.8489 238 0.0000 1.580240 43.0005 239 0.0000 1.583889 43.0998 240 0.0000 1.593805 43.3696 241 0.0000 1.601805 43.5873 242 0.0000 1.611090 43.8400 243 0.0000 1.612171 43.8694 244 0.0000 1.612831 43.8874 245 0.0000 1.620790 44.1039 246 0.0000 1.626621 44.2626 247 0.0000 1.645450 44.7750 248 0.0000 1.666063 45.3359 249 0.0000 1.669446 45.4279 250 0.0000 1.684974 45.8505 251 0.0000 1.687423 45.9171 252 0.0000 1.697610 46.1943 253 0.0000 1.702999 46.3410 254 0.0000 1.706897 46.4470 255 0.0000 1.718260 46.7562 256 0.0000 1.723310 46.8937 257 0.0000 1.747190 47.5434 258 0.0000 1.760389 47.9026 259 0.0000 1.762566 47.9619 260 0.0000 1.795888 48.8686 261 0.0000 1.820004 49.5248 262 0.0000 1.829172 49.7743 263 0.0000 1.842605 50.1398 264 0.0000 1.851071 50.3702 265 0.0000 1.863859 50.7182 266 0.0000 1.884708 51.2855 267 0.0000 1.900635 51.7189 268 0.0000 1.910282 51.9814 269 0.0000 1.934322 52.6356 270 0.0000 1.952479 53.1297 271 0.0000 1.959548 53.3220 272 0.0000 1.966284 53.5053 273 0.0000 1.984098 53.9900 274 0.0000 1.999796 54.4172 275 0.0000 2.014193 54.8090 276 0.0000 2.014883 54.8278 277 0.0000 2.039405 55.4950 278 0.0000 2.064321 56.1730 279 0.0000 2.068146 56.2771 280 0.0000 2.077613 56.5347 281 0.0000 2.101802 57.1929 282 0.0000 2.105586 57.2959 283 0.0000 2.115341 57.5614 284 0.0000 2.120897 57.7125 285 0.0000 2.143072 58.3160 286 0.0000 2.148325 58.4589 287 0.0000 2.160627 58.7937 288 0.0000 2.171568 59.0914 289 0.0000 2.187225 59.5174 290 0.0000 2.194153 59.7059 291 0.0000 2.212755 60.2121 292 0.0000 2.213943 60.2445 293 0.0000 2.239067 60.9281 294 0.0000 2.240573 60.9691 295 0.0000 2.252199 61.2855 296 0.0000 2.258320 61.4520 297 0.0000 2.296215 62.4832 298 0.0000 2.306299 62.7576 299 0.0000 2.327710 63.3402 300 0.0000 2.344158 63.7878 301 0.0000 2.355058 64.0844 302 0.0000 2.363230 64.3067 303 0.0000 2.368568 64.4520 304 0.0000 2.414055 65.6898 305 0.0000 2.417325 65.7788 306 0.0000 2.423256 65.9401 307 0.0000 2.440612 66.4124 308 0.0000 2.463331 67.0307 309 0.0000 2.464674 67.0672 310 0.0000 2.484032 67.5939 311 0.0000 2.492684 67.8294 312 0.0000 2.517034 68.4920 313 0.0000 2.518558 68.5334 314 0.0000 2.528334 68.7995 315 0.0000 2.547330 69.3164 316 0.0000 2.548043 69.3358 317 0.0000 2.553910 69.4954 318 0.0000 2.565759 69.8179 319 0.0000 2.574078 70.0442 320 0.0000 2.600149 70.7536 321 0.0000 2.603280 70.8388 322 0.0000 2.612955 71.1021 323 0.0000 2.622471 71.3611 324 0.0000 2.624672 71.4210 325 0.0000 2.628798 71.5332 326 0.0000 2.639676 71.8292 327 0.0000 2.644176 71.9517 328 0.0000 2.657536 72.3152 329 0.0000 2.671424 72.6932 330 0.0000 2.678377 72.8824 331 0.0000 2.680144 72.9304 332 0.0000 2.687471 73.1298 333 0.0000 2.707800 73.6830 334 0.0000 2.722239 74.0759 335 0.0000 2.724400 74.1347 336 0.0000 2.727768 74.2263 337 0.0000 2.738016 74.5052 338 0.0000 2.740207 74.5648 339 0.0000 2.754097 74.9428 340 0.0000 2.760759 75.1241 341 0.0000 2.780865 75.6712 342 0.0000 2.785394 75.7944 343 0.0000 2.806131 76.3587 344 0.0000 2.807336 76.3915 345 0.0000 2.823073 76.8197 346 0.0000 2.824833 76.8676 347 0.0000 2.830403 77.0192 348 0.0000 2.836161 77.1759 349 0.0000 2.842065 77.3365 350 0.0000 2.844031 77.3900 351 0.0000 2.858636 77.7874 352 0.0000 2.866754 78.0083 353 0.0000 2.896178 78.8090 354 0.0000 2.919618 79.4468 355 0.0000 2.924333 79.5751 356 0.0000 2.925391 79.6039 357 0.0000 2.939501 79.9879 358 0.0000 2.952178 80.3328 359 0.0000 2.957248 80.4708 360 0.0000 2.972677 80.8907 361 0.0000 2.976541 80.9958 362 0.0000 2.980447 81.1021 363 0.0000 2.989697 81.3538 364 0.0000 3.002093 81.6911 365 0.0000 3.008591 81.8679 366 0.0000 3.024436 82.2991 367 0.0000 3.028528 82.4104 368 0.0000 3.040452 82.7349 369 0.0000 3.062655 83.3391 370 0.0000 3.068323 83.4933 371 0.0000 3.080898 83.8355 372 0.0000 3.089151 84.0601 373 0.0000 3.095322 84.2280 374 0.0000 3.115933 84.7888 375 0.0000 3.118702 84.8642 376 0.0000 3.122487 84.9672 377 0.0000 3.129454 85.1568 378 0.0000 3.138427 85.4010 379 0.0000 3.151105 85.7459 380 0.0000 3.151465 85.7557 381 0.0000 3.172725 86.3342 382 0.0000 3.185690 86.6870 383 0.0000 3.186426 86.7071 384 0.0000 3.207053 87.2684 385 0.0000 3.208642 87.3116 386 0.0000 3.211835 87.3985 387 0.0000 3.220120 87.6239 388 0.0000 3.228639 87.8557 389 0.0000 3.237166 88.0878 390 0.0000 3.238555 88.1256 391 0.0000 3.257652 88.6452 392 0.0000 3.260752 88.7296 393 0.0000 3.265547 88.8601 394 0.0000 3.291724 89.5724 395 0.0000 3.292626 89.5969 396 0.0000 3.297351 89.7255 397 0.0000 3.308160 90.0196 398 0.0000 3.314817 90.2007 399 0.0000 3.316061 90.2346 400 0.0000 3.319185 90.3196 401 0.0000 3.344080 90.9971 402 0.0000 3.351911 91.2101 403 0.0000 3.369961 91.7013 404 0.0000 3.372299 91.7649 405 0.0000 3.373980 91.8107 406 0.0000 3.382378 92.0392 407 0.0000 3.385056 92.1121 408 0.0000 3.401201 92.5514 409 0.0000 3.401495 92.5594 410 0.0000 3.413083 92.8747 411 0.0000 3.426584 93.2421 412 0.0000 3.428270 93.2880 413 0.0000 3.437018 93.5260 414 0.0000 3.452188 93.9388 415 0.0000 3.466050 94.3160 416 0.0000 3.480511 94.7095 417 0.0000 3.483553 94.7923 418 0.0000 3.500892 95.2641 419 0.0000 3.503838 95.3443 420 0.0000 3.512310 95.5748 421 0.0000 3.525145 95.9241 422 0.0000 3.530383 96.0666 423 0.0000 3.534042 96.1662 424 0.0000 3.547927 96.5440 425 0.0000 3.550881 96.6244 426 0.0000 3.586367 97.5900 427 0.0000 3.601894 98.0125 428 0.0000 3.622718 98.5792 429 0.0000 3.632431 98.8435 430 0.0000 3.642636 99.1212 431 0.0000 3.654729 99.4502 432 0.0000 3.667515 99.7981 433 0.0000 3.673422 99.9589 434 0.0000 3.698410 100.6389 435 0.0000 3.748068 101.9901 436 0.0000 3.752357 102.1068 437 0.0000 3.769023 102.5603 438 0.0000 3.785653 103.0129 439 0.0000 3.792664 103.2036 440 0.0000 3.827155 104.1422 441 0.0000 3.842739 104.5662 442 0.0000 3.845886 104.6519 443 0.0000 3.863850 105.1407 444 0.0000 3.871267 105.3425 445 0.0000 3.898718 106.0895 446 0.0000 3.900285 106.1321 447 0.0000 3.918970 106.6406 448 0.0000 3.924770 106.7984 449 0.0000 3.940489 107.2261 450 0.0000 3.970385 108.0397 451 0.0000 3.972380 108.0940 452 0.0000 4.004414 108.9657 453 0.0000 4.033692 109.7623 454 0.0000 4.049211 110.1846 455 0.0000 4.064998 110.6142 456 0.0000 4.066746 110.6618 457 0.0000 4.069344 110.7325 458 0.0000 4.102972 111.6475 459 0.0000 4.112183 111.8982 460 0.0000 4.122713 112.1847 461 0.0000 4.154810 113.0581 462 0.0000 4.160777 113.2205 463 0.0000 4.176268 113.6420 464 0.0000 4.180815 113.7658 465 0.0000 4.190663 114.0337 466 0.0000 4.200385 114.2983 467 0.0000 4.205929 114.4491 468 0.0000 4.222414 114.8977 469 0.0000 4.244182 115.4901 470 0.0000 4.252344 115.7122 471 0.0000 4.284621 116.5905 472 0.0000 4.288408 116.6935 473 0.0000 4.291932 116.7894 474 0.0000 4.299667 116.9999 475 0.0000 4.307705 117.2186 476 0.0000 4.313546 117.3775 477 0.0000 4.332747 117.9000 478 0.0000 4.346007 118.2609 479 0.0000 4.379511 119.1726 480 0.0000 4.398587 119.6917 481 0.0000 4.424027 120.3839 482 0.0000 4.462620 121.4341 483 0.0000 4.477238 121.8318 484 0.0000 4.514603 122.8486 485 0.0000 4.522451 123.0621 486 0.0000 4.540604 123.5561 487 0.0000 4.586009 124.7916 488 0.0000 4.599346 125.1546 489 0.0000 4.626502 125.8935 490 0.0000 4.656027 126.6969 491 0.0000 4.674751 127.2064 492 0.0000 4.697258 127.8189 493 0.0000 4.746589 129.1613 494 0.0000 4.751459 129.2938 495 0.0000 4.774459 129.9196 496 0.0000 4.788079 130.2903 497 0.0000 4.810808 130.9087 498 0.0000 4.864997 132.3833 499 0.0000 4.909829 133.6032 500 0.0000 4.943144 134.5098 501 0.0000 4.970646 135.2582 502 0.0000 4.999778 136.0509 503 0.0000 5.037862 137.0872 504 0.0000 5.055345 137.5629 505 0.0000 5.081251 138.2679 506 0.0000 5.102892 138.8568 507 0.0000 5.132826 139.6713 508 0.0000 5.135375 139.7407 509 0.0000 5.175642 140.8364 510 0.0000 5.213066 141.8547 511 0.0000 5.242064 142.6438 512 0.0000 5.261820 143.1814 513 0.0000 5.271423 143.4427 514 0.0000 5.317883 144.7070 515 0.0000 5.378574 146.3584 516 0.0000 5.389920 146.6672 517 0.0000 5.475560 148.9976 518 0.0000 5.505106 149.8016 519 0.0000 5.513648 150.0340 520 0.0000 5.531659 150.5241 521 0.0000 5.583166 151.9257 522 0.0000 5.598562 152.3446 523 0.0000 5.783688 157.3822 524 0.0000 5.925904 161.2521 525 0.0000 5.940506 161.6494 526 0.0000 5.976385 162.6257 527 0.0000 6.247408 170.0006 528 0.0000 22.106033 601.5357 529 0.0000 22.246879 605.3683 530 0.0000 22.489847 611.9798 531 0.0000 22.554891 613.7498 532 0.0000 22.611335 615.2857 533 0.0000 22.657218 616.5343 534 0.0000 22.677841 617.0954 535 0.0000 22.724674 618.3698 536 0.0000 22.869349 622.3066 537 0.0000 22.901290 623.1758 538 0.0000 22.919948 623.6835 539 0.0000 22.950133 624.5049 540 0.0000 23.413973 637.1266 541 0.0000 23.456991 638.2972 542 0.0000 33.015554 898.3989 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.196149 -386.2969 1 1.0000 -10.077288 -274.2169 2 1.0000 -10.077038 -274.2102 3 1.0000 -10.055747 -273.6308 4 1.0000 -10.042601 -273.2731 5 1.0000 -10.042579 -273.2725 6 1.0000 -10.037599 -273.1369 7 1.0000 -10.033141 -273.0156 8 1.0000 -10.033125 -273.0152 9 1.0000 -10.032962 -273.0108 10 1.0000 -10.032953 -273.0105 11 1.0000 -10.032326 -272.9935 12 1.0000 -10.032322 -272.9934 13 1.0000 -10.027405 -272.8595 14 1.0000 -10.027308 -272.8569 15 1.0000 -0.948108 -25.7993 16 1.0000 -0.832274 -22.6473 17 1.0000 -0.827280 -22.5114 18 1.0000 -0.771677 -20.9984 19 1.0000 -0.733257 -19.9529 20 1.0000 -0.718218 -19.5437 21 1.0000 -0.711662 -19.3653 22 1.0000 -0.678914 -18.4742 23 1.0000 -0.642590 -17.4858 24 1.0000 -0.604384 -16.4461 25 1.0000 -0.575907 -15.6712 26 1.0000 -0.571986 -15.5645 27 1.0000 -0.533089 -14.5061 28 1.0000 -0.521294 -14.1851 29 1.0000 -0.494469 -13.4552 30 1.0000 -0.456743 -12.4286 31 1.0000 -0.452394 -12.3103 32 1.0000 -0.444135 -12.0855 33 1.0000 -0.433911 -11.8073 34 1.0000 -0.429211 -11.6794 35 1.0000 -0.416753 -11.3404 36 1.0000 -0.411889 -11.2081 37 1.0000 -0.405092 -11.0231 38 1.0000 -0.392039 -10.6679 39 1.0000 -0.373372 -10.1600 40 1.0000 -0.365589 -9.9482 41 1.0000 -0.356940 -9.7128 42 1.0000 -0.355739 -9.6801 43 1.0000 -0.346572 -9.4307 44 1.0000 -0.333040 -9.0625 45 1.0000 -0.316266 -8.6060 46 1.0000 -0.315025 -8.5723 47 1.0000 -0.301986 -8.2175 48 1.0000 -0.249364 -6.7855 49 1.0000 -0.241740 -6.5781 50 1.0000 -0.238472 -6.4892 51 1.0000 -0.183718 -4.9992 52 0.0000 -0.029268 -0.7964 53 0.0000 -0.024845 -0.6761 54 0.0000 -0.016536 -0.4500 55 0.0000 0.003930 0.1070 56 0.0000 0.037486 1.0200 57 0.0000 0.048035 1.3071 58 0.0000 0.053859 1.4656 59 0.0000 0.054817 1.4916 60 0.0000 0.077672 2.1136 61 0.0000 0.084389 2.2963 62 0.0000 0.093699 2.5497 63 0.0000 0.095989 2.6120 64 0.0000 0.102140 2.7794 65 0.0000 0.104235 2.8364 66 0.0000 0.115273 3.1367 67 0.0000 0.121230 3.2988 68 0.0000 0.131049 3.5660 69 0.0000 0.136053 3.7022 70 0.0000 0.138513 3.7691 71 0.0000 0.142878 3.8879 72 0.0000 0.147591 4.0162 73 0.0000 0.152521 4.1503 74 0.0000 0.162050 4.4096 75 0.0000 0.170651 4.6437 76 0.0000 0.184461 5.0195 77 0.0000 0.191614 5.2141 78 0.0000 0.198298 5.3960 79 0.0000 0.207215 5.6386 80 0.0000 0.208601 5.6763 81 0.0000 0.216752 5.8981 82 0.0000 0.218915 5.9570 83 0.0000 0.228550 6.2192 84 0.0000 0.229421 6.2429 85 0.0000 0.233898 6.3647 86 0.0000 0.237244 6.4557 87 0.0000 0.244942 6.6652 88 0.0000 0.250132 6.8064 89 0.0000 0.253572 6.9000 90 0.0000 0.255427 6.9505 91 0.0000 0.268474 7.3056 92 0.0000 0.280270 7.6265 93 0.0000 0.284809 7.7501 94 0.0000 0.285683 7.7738 95 0.0000 0.297455 8.0941 96 0.0000 0.305557 8.3146 97 0.0000 0.314117 8.5476 98 0.0000 0.316053 8.6002 99 0.0000 0.332507 9.0480 100 0.0000 0.333940 9.0870 101 0.0000 0.340804 9.2738 102 0.0000 0.346617 9.4319 103 0.0000 0.354363 9.6427 104 0.0000 0.361599 9.8396 105 0.0000 0.366694 9.9782 106 0.0000 0.367656 10.0044 107 0.0000 0.368737 10.0338 108 0.0000 0.374482 10.1902 109 0.0000 0.384690 10.4679 110 0.0000 0.389323 10.5940 111 0.0000 0.391399 10.6505 112 0.0000 0.395570 10.7640 113 0.0000 0.409353 11.1391 114 0.0000 0.416263 11.3271 115 0.0000 0.416945 11.3457 116 0.0000 0.419642 11.4190 117 0.0000 0.421741 11.4762 118 0.0000 0.422831 11.5058 119 0.0000 0.430143 11.7048 120 0.0000 0.439063 11.9475 121 0.0000 0.450920 12.2702 122 0.0000 0.456545 12.4232 123 0.0000 0.460104 12.5201 124 0.0000 0.465112 12.6563 125 0.0000 0.471548 12.8315 126 0.0000 0.472568 12.8592 127 0.0000 0.486159 13.2290 128 0.0000 0.492584 13.4039 129 0.0000 0.495196 13.4750 130 0.0000 0.506237 13.7754 131 0.0000 0.513085 13.9617 132 0.0000 0.518997 14.1226 133 0.0000 0.527405 14.3514 134 0.0000 0.529667 14.4130 135 0.0000 0.550007 14.9664 136 0.0000 0.556912 15.1543 137 0.0000 0.564779 15.3684 138 0.0000 0.585578 15.9344 139 0.0000 0.590095 16.0573 140 0.0000 0.601737 16.3741 141 0.0000 0.602198 16.3866 142 0.0000 0.621487 16.9115 143 0.0000 0.625111 17.0101 144 0.0000 0.635385 17.2897 145 0.0000 0.642442 17.4817 146 0.0000 0.653820 17.7913 147 0.0000 0.657579 17.8936 148 0.0000 0.660605 17.9760 149 0.0000 0.664328 18.0773 150 0.0000 0.670039 18.2327 151 0.0000 0.682911 18.5830 152 0.0000 0.683799 18.6071 153 0.0000 0.699676 19.0392 154 0.0000 0.711144 19.3512 155 0.0000 0.712871 19.3982 156 0.0000 0.719990 19.5919 157 0.0000 0.734361 19.9830 158 0.0000 0.744577 20.2610 159 0.0000 0.747821 20.3492 160 0.0000 0.753252 20.4970 161 0.0000 0.764268 20.7968 162 0.0000 0.765549 20.8317 163 0.0000 0.781231 21.2584 164 0.0000 0.795963 21.6593 165 0.0000 0.799070 21.7438 166 0.0000 0.803343 21.8601 167 0.0000 0.815899 22.2017 168 0.0000 0.827743 22.5240 169 0.0000 0.834011 22.6946 170 0.0000 0.854659 23.2564 171 0.0000 0.867844 23.6152 172 0.0000 0.870538 23.6885 173 0.0000 0.871641 23.7186 174 0.0000 0.881229 23.9794 175 0.0000 0.883935 24.0531 176 0.0000 0.901539 24.5321 177 0.0000 0.919475 25.0202 178 0.0000 0.923101 25.1189 179 0.0000 0.930097 25.3092 180 0.0000 0.954187 25.9647 181 0.0000 0.961425 26.1617 182 0.0000 0.972470 26.4622 183 0.0000 0.980421 26.6786 184 0.0000 0.994633 27.0653 185 0.0000 0.999315 27.1928 186 0.0000 1.011004 27.5108 187 0.0000 1.018893 27.7255 188 0.0000 1.048551 28.5325 189 0.0000 1.074464 29.2376 190 0.0000 1.076613 29.2961 191 0.0000 1.080031 29.3891 192 0.0000 1.089491 29.6466 193 0.0000 1.094670 29.7875 194 0.0000 1.120541 30.4915 195 0.0000 1.127331 30.6762 196 0.0000 1.142748 31.0957 197 0.0000 1.149346 31.2753 198 0.0000 1.167555 31.7708 199 0.0000 1.168331 31.7919 200 0.0000 1.183111 32.1941 201 0.0000 1.185291 32.2534 202 0.0000 1.205549 32.8046 203 0.0000 1.208637 32.8887 204 0.0000 1.220333 33.2069 205 0.0000 1.226872 33.3849 206 0.0000 1.244206 33.8566 207 0.0000 1.247448 33.9448 208 0.0000 1.253629 34.1130 209 0.0000 1.264376 34.4054 210 0.0000 1.269146 34.5352 211 0.0000 1.274224 34.6734 212 0.0000 1.287794 35.0427 213 0.0000 1.312546 35.7162 214 0.0000 1.319938 35.9173 215 0.0000 1.339971 36.4625 216 0.0000 1.363832 37.1117 217 0.0000 1.368791 37.2467 218 0.0000 1.376177 37.4477 219 0.0000 1.385130 37.6913 220 0.0000 1.398705 38.0607 221 0.0000 1.400871 38.1196 222 0.0000 1.415016 38.5046 223 0.0000 1.422330 38.7036 224 0.0000 1.437018 39.1032 225 0.0000 1.438258 39.1370 226 0.0000 1.471723 40.0476 227 0.0000 1.475253 40.1437 228 0.0000 1.478921 40.2435 229 0.0000 1.487663 40.4814 230 0.0000 1.503614 40.9154 231 0.0000 1.509546 41.0768 232 0.0000 1.515315 41.2338 233 0.0000 1.534750 41.7627 234 0.0000 1.539895 41.9027 235 0.0000 1.555205 42.3193 236 0.0000 1.573067 42.8053 237 0.0000 1.574669 42.8489 238 0.0000 1.580240 43.0005 239 0.0000 1.583889 43.0998 240 0.0000 1.593805 43.3696 241 0.0000 1.601805 43.5873 242 0.0000 1.611090 43.8400 243 0.0000 1.612171 43.8694 244 0.0000 1.612831 43.8874 245 0.0000 1.620790 44.1039 246 0.0000 1.626621 44.2626 247 0.0000 1.645450 44.7750 248 0.0000 1.666063 45.3359 249 0.0000 1.669446 45.4279 250 0.0000 1.684974 45.8505 251 0.0000 1.687423 45.9171 252 0.0000 1.697610 46.1943 253 0.0000 1.702999 46.3410 254 0.0000 1.706897 46.4470 255 0.0000 1.718260 46.7562 256 0.0000 1.723310 46.8937 257 0.0000 1.747190 47.5434 258 0.0000 1.760389 47.9026 259 0.0000 1.762566 47.9619 260 0.0000 1.795888 48.8686 261 0.0000 1.820004 49.5248 262 0.0000 1.829172 49.7743 263 0.0000 1.842605 50.1398 264 0.0000 1.851071 50.3702 265 0.0000 1.863859 50.7182 266 0.0000 1.884708 51.2855 267 0.0000 1.900635 51.7189 268 0.0000 1.910282 51.9814 269 0.0000 1.934322 52.6356 270 0.0000 1.952479 53.1297 271 0.0000 1.959548 53.3220 272 0.0000 1.966284 53.5053 273 0.0000 1.984098 53.9900 274 0.0000 1.999796 54.4172 275 0.0000 2.014193 54.8090 276 0.0000 2.014883 54.8278 277 0.0000 2.039405 55.4950 278 0.0000 2.064321 56.1730 279 0.0000 2.068146 56.2771 280 0.0000 2.077613 56.5347 281 0.0000 2.101802 57.1929 282 0.0000 2.105586 57.2959 283 0.0000 2.115341 57.5614 284 0.0000 2.120897 57.7125 285 0.0000 2.143072 58.3160 286 0.0000 2.148325 58.4589 287 0.0000 2.160627 58.7937 288 0.0000 2.171568 59.0914 289 0.0000 2.187225 59.5174 290 0.0000 2.194153 59.7059 291 0.0000 2.212755 60.2121 292 0.0000 2.213943 60.2445 293 0.0000 2.239067 60.9281 294 0.0000 2.240573 60.9691 295 0.0000 2.252199 61.2855 296 0.0000 2.258320 61.4520 297 0.0000 2.296215 62.4832 298 0.0000 2.306299 62.7576 299 0.0000 2.327710 63.3402 300 0.0000 2.344158 63.7878 301 0.0000 2.355058 64.0844 302 0.0000 2.363230 64.3067 303 0.0000 2.368568 64.4520 304 0.0000 2.414055 65.6898 305 0.0000 2.417325 65.7788 306 0.0000 2.423256 65.9401 307 0.0000 2.440612 66.4124 308 0.0000 2.463331 67.0307 309 0.0000 2.464674 67.0672 310 0.0000 2.484032 67.5939 311 0.0000 2.492684 67.8294 312 0.0000 2.517034 68.4920 313 0.0000 2.518558 68.5334 314 0.0000 2.528334 68.7995 315 0.0000 2.547330 69.3164 316 0.0000 2.548043 69.3358 317 0.0000 2.553910 69.4954 318 0.0000 2.565759 69.8179 319 0.0000 2.574078 70.0442 320 0.0000 2.600149 70.7536 321 0.0000 2.603280 70.8388 322 0.0000 2.612955 71.1021 323 0.0000 2.622471 71.3611 324 0.0000 2.624672 71.4210 325 0.0000 2.628798 71.5332 326 0.0000 2.639676 71.8292 327 0.0000 2.644176 71.9517 328 0.0000 2.657536 72.3152 329 0.0000 2.671424 72.6932 330 0.0000 2.678377 72.8824 331 0.0000 2.680144 72.9304 332 0.0000 2.687471 73.1298 333 0.0000 2.707800 73.6830 334 0.0000 2.722239 74.0759 335 0.0000 2.724400 74.1347 336 0.0000 2.727768 74.2263 337 0.0000 2.738016 74.5052 338 0.0000 2.740207 74.5648 339 0.0000 2.754097 74.9428 340 0.0000 2.760759 75.1241 341 0.0000 2.780865 75.6712 342 0.0000 2.785394 75.7944 343 0.0000 2.806131 76.3587 344 0.0000 2.807336 76.3915 345 0.0000 2.823073 76.8197 346 0.0000 2.824833 76.8676 347 0.0000 2.830403 77.0192 348 0.0000 2.836161 77.1759 349 0.0000 2.842065 77.3365 350 0.0000 2.844031 77.3900 351 0.0000 2.858636 77.7874 352 0.0000 2.866754 78.0083 353 0.0000 2.896178 78.8090 354 0.0000 2.919618 79.4468 355 0.0000 2.924333 79.5751 356 0.0000 2.925391 79.6039 357 0.0000 2.939501 79.9879 358 0.0000 2.952178 80.3328 359 0.0000 2.957248 80.4708 360 0.0000 2.972677 80.8907 361 0.0000 2.976541 80.9958 362 0.0000 2.980447 81.1021 363 0.0000 2.989697 81.3538 364 0.0000 3.002093 81.6911 365 0.0000 3.008591 81.8679 366 0.0000 3.024436 82.2991 367 0.0000 3.028528 82.4104 368 0.0000 3.040452 82.7349 369 0.0000 3.062655 83.3391 370 0.0000 3.068323 83.4933 371 0.0000 3.080898 83.8355 372 0.0000 3.089151 84.0601 373 0.0000 3.095322 84.2280 374 0.0000 3.115933 84.7888 375 0.0000 3.118702 84.8642 376 0.0000 3.122487 84.9672 377 0.0000 3.129454 85.1568 378 0.0000 3.138427 85.4010 379 0.0000 3.151105 85.7459 380 0.0000 3.151465 85.7557 381 0.0000 3.172725 86.3342 382 0.0000 3.185690 86.6870 383 0.0000 3.186426 86.7071 384 0.0000 3.207053 87.2684 385 0.0000 3.208642 87.3116 386 0.0000 3.211835 87.3985 387 0.0000 3.220120 87.6239 388 0.0000 3.228639 87.8557 389 0.0000 3.237166 88.0878 390 0.0000 3.238555 88.1256 391 0.0000 3.257652 88.6452 392 0.0000 3.260752 88.7296 393 0.0000 3.265547 88.8601 394 0.0000 3.291724 89.5724 395 0.0000 3.292626 89.5969 396 0.0000 3.297351 89.7255 397 0.0000 3.308160 90.0196 398 0.0000 3.314817 90.2007 399 0.0000 3.316061 90.2346 400 0.0000 3.319185 90.3196 401 0.0000 3.344080 90.9971 402 0.0000 3.351911 91.2101 403 0.0000 3.369961 91.7013 404 0.0000 3.372299 91.7649 405 0.0000 3.373980 91.8107 406 0.0000 3.382378 92.0392 407 0.0000 3.385056 92.1121 408 0.0000 3.401201 92.5514 409 0.0000 3.401495 92.5594 410 0.0000 3.413083 92.8747 411 0.0000 3.426584 93.2421 412 0.0000 3.428270 93.2880 413 0.0000 3.437018 93.5260 414 0.0000 3.452188 93.9388 415 0.0000 3.466050 94.3160 416 0.0000 3.480511 94.7095 417 0.0000 3.483553 94.7923 418 0.0000 3.500892 95.2641 419 0.0000 3.503838 95.3443 420 0.0000 3.512310 95.5748 421 0.0000 3.525145 95.9241 422 0.0000 3.530383 96.0666 423 0.0000 3.534042 96.1662 424 0.0000 3.547927 96.5440 425 0.0000 3.550881 96.6244 426 0.0000 3.586367 97.5900 427 0.0000 3.601894 98.0125 428 0.0000 3.622718 98.5792 429 0.0000 3.632431 98.8435 430 0.0000 3.642636 99.1212 431 0.0000 3.654729 99.4502 432 0.0000 3.667515 99.7981 433 0.0000 3.673422 99.9589 434 0.0000 3.698410 100.6389 435 0.0000 3.748068 101.9901 436 0.0000 3.752357 102.1068 437 0.0000 3.769023 102.5603 438 0.0000 3.785653 103.0129 439 0.0000 3.792664 103.2036 440 0.0000 3.827155 104.1422 441 0.0000 3.842739 104.5662 442 0.0000 3.845886 104.6519 443 0.0000 3.863850 105.1407 444 0.0000 3.871267 105.3425 445 0.0000 3.898718 106.0895 446 0.0000 3.900285 106.1321 447 0.0000 3.918970 106.6406 448 0.0000 3.924770 106.7984 449 0.0000 3.940489 107.2261 450 0.0000 3.970385 108.0397 451 0.0000 3.972380 108.0940 452 0.0000 4.004414 108.9657 453 0.0000 4.033692 109.7623 454 0.0000 4.049211 110.1846 455 0.0000 4.064998 110.6142 456 0.0000 4.066746 110.6618 457 0.0000 4.069344 110.7325 458 0.0000 4.102972 111.6475 459 0.0000 4.112183 111.8982 460 0.0000 4.122713 112.1847 461 0.0000 4.154810 113.0581 462 0.0000 4.160777 113.2205 463 0.0000 4.176268 113.6420 464 0.0000 4.180815 113.7658 465 0.0000 4.190663 114.0337 466 0.0000 4.200385 114.2983 467 0.0000 4.205929 114.4491 468 0.0000 4.222414 114.8977 469 0.0000 4.244182 115.4901 470 0.0000 4.252344 115.7122 471 0.0000 4.284621 116.5905 472 0.0000 4.288408 116.6935 473 0.0000 4.291932 116.7894 474 0.0000 4.299667 116.9999 475 0.0000 4.307705 117.2186 476 0.0000 4.313546 117.3775 477 0.0000 4.332747 117.9000 478 0.0000 4.346007 118.2609 479 0.0000 4.379511 119.1726 480 0.0000 4.398587 119.6917 481 0.0000 4.424027 120.3839 482 0.0000 4.462620 121.4341 483 0.0000 4.477238 121.8318 484 0.0000 4.514603 122.8486 485 0.0000 4.522451 123.0621 486 0.0000 4.540604 123.5561 487 0.0000 4.586009 124.7916 488 0.0000 4.599346 125.1546 489 0.0000 4.626502 125.8935 490 0.0000 4.656027 126.6969 491 0.0000 4.674751 127.2064 492 0.0000 4.697258 127.8189 493 0.0000 4.746589 129.1613 494 0.0000 4.751459 129.2938 495 0.0000 4.774459 129.9196 496 0.0000 4.788079 130.2903 497 0.0000 4.810808 130.9087 498 0.0000 4.864997 132.3833 499 0.0000 4.909829 133.6032 500 0.0000 4.943144 134.5098 501 0.0000 4.970646 135.2582 502 0.0000 4.999778 136.0509 503 0.0000 5.037862 137.0872 504 0.0000 5.055345 137.5629 505 0.0000 5.081251 138.2679 506 0.0000 5.102892 138.8568 507 0.0000 5.132826 139.6713 508 0.0000 5.135375 139.7407 509 0.0000 5.175642 140.8364 510 0.0000 5.213066 141.8547 511 0.0000 5.242064 142.6438 512 0.0000 5.261820 143.1814 513 0.0000 5.271423 143.4427 514 0.0000 5.317883 144.7070 515 0.0000 5.378574 146.3584 516 0.0000 5.389920 146.6672 517 0.0000 5.475560 148.9976 518 0.0000 5.505106 149.8016 519 0.0000 5.513648 150.0340 520 0.0000 5.531659 150.5241 521 0.0000 5.583166 151.9257 522 0.0000 5.598562 152.3446 523 0.0000 5.783688 157.3822 524 0.0000 5.925904 161.2521 525 0.0000 5.940506 161.6494 526 0.0000 5.976385 162.6257 527 0.0000 6.247408 170.0006 528 0.0000 22.106033 601.5357 529 0.0000 22.246879 605.3683 530 0.0000 22.489847 611.9798 531 0.0000 22.554891 613.7498 532 0.0000 22.611335 615.2857 533 0.0000 22.657218 616.5343 534 0.0000 22.677841 617.0954 535 0.0000 22.724674 618.3698 536 0.0000 22.869349 622.3066 537 0.0000 22.901290 623.1758 538 0.0000 22.919948 623.6835 539 0.0000 22.950133 624.5049 540 0.0000 23.413973 637.1266 541 0.0000 23.456991 638.2972 542 0.0000 33.015554 898.3989 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.133861 0.000000 1 C : -0.218357 0.000000 2 H : 0.114953 0.000000 3 C : 0.050670 0.000000 4 C : 0.050593 0.000000 5 C : 0.154992 0.000000 6 C : -0.347972 0.000000 7 C : -0.129728 0.000000 8 C : -0.165580 0.000000 9 C : -0.241048 0.000000 10 C : -0.248532 0.000000 11 C : -0.157009 0.000000 12 C : -0.138490 0.000000 13 C : -0.335532 0.000000 14 C : 0.150538 0.000000 15 H : 0.147355 0.000000 16 H : 0.131619 0.000000 17 H : 0.125556 0.000000 18 H : 0.140870 0.000000 19 H : 0.130250 0.000000 20 H : 0.143393 0.000000 21 H : 0.137916 0.000000 22 H : 0.127727 0.000000 23 N : 0.129806 0.000000 24 C : -0.337729 0.000000 25 H : 0.156542 0.000000 26 H : 0.159495 0.000000 27 H : 0.133840 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.844608 s : 0.844608 pz : 0.005499 p : 0.021530 px : 0.004351 py : 0.011680 1 C s : 3.149053 s : 3.149053 pz : 1.019954 p : 2.969212 px : 0.917006 py : 1.032252 dz2 : 0.020518 d : 0.094507 dxz : 0.019513 dyz : 0.010735 dx2y2 : 0.027702 dxy : 0.016039 f0 : 0.001140 f : 0.005585 f+1 : 0.000522 f-1 : 0.000270 f+2 : 0.000573 f-2 : 0.000615 f+3 : 0.001419 f-3 : 0.001046 2 H s : 0.863555 s : 0.863555 pz : 0.012343 p : 0.021492 px : 0.004422 py : 0.004727 3 C s : 3.293046 s : 3.293046 pz : 0.950350 p : 2.505953 px : 0.791013 py : 0.764589 dz2 : 0.012062 d : 0.140402 dxz : 0.021566 dyz : 0.023543 dx2y2 : 0.042151 dxy : 0.041080 f0 : 0.001345 f : 0.009928 f+1 : 0.001138 f-1 : 0.000695 f+2 : 0.001249 f-2 : 0.000949 f+3 : 0.003287 f-3 : 0.001265 4 C s : 3.299383 s : 3.299383 pz : 0.944618 p : 2.497438 px : 0.765161 py : 0.787659 dz2 : 0.013040 d : 0.142632 dxz : 0.021461 dyz : 0.024001 dx2y2 : 0.042258 dxy : 0.041872 f0 : 0.001295 f : 0.009954 f+1 : 0.001151 f-1 : 0.000721 f+2 : 0.001222 f-2 : 0.000994 f+3 : 0.003128 f-3 : 0.001443 5 C s : 3.012666 s : 3.012666 pz : 0.940803 p : 2.659135 px : 0.831524 py : 0.886808 dz2 : 0.009389 d : 0.160095 dxz : 0.039252 dyz : 0.028565 dx2y2 : 0.036976 dxy : 0.045913 f0 : 0.001787 f : 0.013112 f+1 : 0.001377 f-1 : 0.000905 f+2 : 0.001495 f-2 : 0.001740 f+3 : 0.003999 f-3 : 0.001809 6 C s : 3.342076 s : 3.342076 pz : 1.029943 p : 2.906716 px : 0.909083 py : 0.967690 dz2 : 0.008510 d : 0.091758 dxz : 0.021423 dyz : 0.006163 dx2y2 : 0.035862 dxy : 0.019799 f0 : 0.001164 f : 0.007422 f+1 : 0.000973 f-1 : 0.000787 f+2 : 0.000416 f-2 : 0.001040 f+3 : 0.001970 f-3 : 0.001072 7 C s : 3.126221 s : 3.126221 pz : 0.973607 p : 2.898842 px : 0.968481 py : 0.956754 dz2 : 0.005128 d : 0.097273 dxz : 0.009650 dyz : 0.022444 dx2y2 : 0.028711 dxy : 0.031339 f0 : 0.001323 f : 0.007392 f+1 : 0.000865 f-1 : 0.000597 f+2 : 0.000959 f-2 : 0.000641 f+3 : 0.002118 f-3 : 0.000889 8 C s : 3.177262 s : 3.177262 pz : 0.995475 p : 2.885611 px : 0.943975 py : 0.946161 dz2 : 0.005216 d : 0.095512 dxz : 0.011087 dyz : 0.017499 dx2y2 : 0.023972 dxy : 0.037738 f0 : 0.001340 f : 0.007196 f+1 : 0.000842 f-1 : 0.000534 f+2 : 0.001084 f-2 : 0.000408 f+3 : 0.002137 f-3 : 0.000851 9 C s : 3.272932 s : 3.272932 pz : 0.995139 p : 2.860247 px : 0.931475 py : 0.933633 dz2 : 0.008124 d : 0.100410 dxz : 0.023968 dyz : 0.005503 dx2y2 : 0.043643 dxy : 0.019172 f0 : 0.001105 f : 0.007459 f+1 : 0.000947 f-1 : 0.000793 f+2 : 0.000424 f-2 : 0.001100 f+3 : 0.002114 f-3 : 0.000974 10 C s : 3.272000 s : 3.272000 pz : 0.994931 p : 2.869138 px : 0.937740 py : 0.936467 dz2 : 0.008394 d : 0.099958 dxz : 0.023779 dyz : 0.005727 dx2y2 : 0.042691 dxy : 0.019367 f0 : 0.001087 f : 0.007436 f+1 : 0.001015 f-1 : 0.000757 f+2 : 0.000427 f-2 : 0.001118 f+3 : 0.001927 f-3 : 0.001106 11 C s : 3.134570 s : 3.134570 pz : 0.996736 p : 2.920069 px : 0.965237 py : 0.958097 dz2 : 0.004590 d : 0.095132 dxz : 0.009065 dyz : 0.019891 dx2y2 : 0.031434 dxy : 0.030152 f0 : 0.001332 f : 0.007237 f+1 : 0.000812 f-1 : 0.000606 f+2 : 0.000864 f-2 : 0.000663 f+3 : 0.002023 f-3 : 0.000937 12 C s : 3.171555 s : 3.171555 pz : 0.971316 p : 2.861424 px : 0.943252 py : 0.946856 dz2 : 0.006027 d : 0.098154 dxz : 0.012564 dyz : 0.019101 dx2y2 : 0.021440 dxy : 0.039022 f0 : 0.001294 f : 0.007358 f+1 : 0.000915 f-1 : 0.000532 f+2 : 0.001168 f-2 : 0.000409 f+3 : 0.002088 f-3 : 0.000953 13 C s : 3.355441 s : 3.355441 pz : 1.028139 p : 2.879848 px : 0.889573 py : 0.962136 dz2 : 0.008673 d : 0.092848 dxz : 0.021147 dyz : 0.006320 dx2y2 : 0.035293 dxy : 0.021414 f0 : 0.001142 f : 0.007395 f+1 : 0.000970 f-1 : 0.000774 f+2 : 0.000401 f-2 : 0.001041 f+3 : 0.001974 f-3 : 0.001093 14 C s : 3.020395 s : 3.020395 pz : 0.944984 p : 2.653770 px : 0.811893 py : 0.896893 dz2 : 0.009515 d : 0.162183 dxz : 0.041804 dyz : 0.026144 dx2y2 : 0.040641 dxy : 0.044079 f0 : 0.001782 f : 0.013114 f+1 : 0.001485 f-1 : 0.000789 f+2 : 0.001850 f-2 : 0.001405 f+3 : 0.003831 f-3 : 0.001973 15 H s : 0.830110 s : 0.830110 pz : 0.005384 p : 0.022535 px : 0.004025 py : 0.013126 16 H s : 0.846330 s : 0.846330 pz : 0.005174 p : 0.022051 px : 0.011150 py : 0.005727 17 H s : 0.852382 s : 0.852382 pz : 0.005519 p : 0.022061 px : 0.009786 py : 0.006757 18 H s : 0.837713 s : 0.837713 pz : 0.004869 p : 0.021417 px : 0.003812 py : 0.012737 19 H s : 0.847931 s : 0.847931 pz : 0.005128 p : 0.021819 px : 0.009427 py : 0.007264 20 H s : 0.834023 s : 0.834023 pz : 0.005404 p : 0.022584 px : 0.004101 py : 0.013078 21 H s : 0.840505 s : 0.840505 pz : 0.004875 p : 0.021579 px : 0.003873 py : 0.012831 22 H s : 0.849986 s : 0.849986 pz : 0.005574 p : 0.022287 px : 0.011403 py : 0.005310 23 N s : 3.341548 s : 3.341548 pz : 1.484701 p : 3.425998 px : 0.936853 py : 1.004444 dz2 : 0.007612 d : 0.097742 dxz : 0.017324 dyz : 0.015027 dx2y2 : 0.029108 dxy : 0.028671 f0 : 0.000747 f : 0.004906 f+1 : 0.000642 f-1 : 0.000600 f+2 : 0.000540 f-2 : 0.000473 f+3 : 0.001208 f-3 : 0.000696 24 C s : 3.235817 s : 3.235817 pz : 1.082998 p : 3.007856 px : 1.121913 py : 0.802946 dz2 : 0.005807 d : 0.087866 dxz : 0.010007 dyz : 0.037564 dx2y2 : 0.018011 dxy : 0.016479 f0 : 0.000752 f : 0.006190 f+1 : 0.000073 f-1 : 0.001161 f+2 : 0.001912 f-2 : 0.000108 f+3 : 0.001181 f-3 : 0.001004 25 H s : 0.821963 s : 0.821963 pz : 0.007123 p : 0.021496 px : 0.009463 py : 0.004910 26 H s : 0.819356 s : 0.819356 pz : 0.007055 p : 0.021149 px : 0.010022 py : 0.004072 27 H s : 0.845459 s : 0.845459 pz : 0.009953 p : 0.020702 px : 0.004530 py : 0.006219 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 23 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.161026 0.000000 1 C : -0.163803 0.000000 2 H : 0.166160 0.000000 3 C : -0.119834 0.000000 4 C : -0.119763 0.000000 5 C : -0.152397 0.000000 6 C : -0.139524 0.000000 7 C : -0.161055 0.000000 8 C : -0.172957 0.000000 9 C : -0.127496 0.000000 10 C : -0.127625 0.000000 11 C : -0.173411 0.000000 12 C : -0.160685 0.000000 13 C : -0.139038 0.000000 14 C : -0.152434 0.000000 15 H : 0.159109 0.000000 16 H : 0.152531 0.000000 17 H : 0.149788 0.000000 18 H : 0.157548 0.000000 19 H : 0.152781 0.000000 20 H : 0.158606 0.000000 21 H : 0.157677 0.000000 22 H : 0.149575 0.000000 23 N : 0.241957 0.000000 24 C : -0.285405 0.000000 25 H : 0.132959 0.000000 26 H : 0.133355 0.000000 27 H : 0.122357 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.779335 s : 0.779335 pz : 0.017059 p : 0.059640 px : 0.011719 py : 0.030862 1 C s : 2.743264 s : 2.743264 pz : 1.016430 p : 2.992667 px : 0.979713 py : 0.996523 dz2 : 0.091646 d : 0.387463 dxz : 0.062786 dyz : 0.042677 dx2y2 : 0.110041 dxy : 0.080314 f0 : 0.006074 f : 0.040409 f+1 : 0.004014 f-1 : 0.001696 f+2 : 0.006187 f-2 : 0.006466 f+3 : 0.008889 f-3 : 0.007083 2 H s : 0.774217 s : 0.774217 pz : 0.034245 p : 0.059623 px : 0.012435 py : 0.012943 3 C s : 2.695574 s : 2.695574 pz : 0.871793 p : 2.846103 px : 0.971598 py : 1.002712 dz2 : 0.046679 d : 0.519598 dxz : 0.072885 dyz : 0.080133 dx2y2 : 0.163536 dxy : 0.156366 f0 : 0.004154 f : 0.058558 f+1 : 0.005037 f-1 : 0.004837 f+2 : 0.008050 f-2 : 0.006526 f+3 : 0.020431 f-3 : 0.009523 4 C s : 2.695578 s : 2.695578 pz : 0.873367 p : 2.846012 px : 0.980032 py : 0.992613 dz2 : 0.047957 d : 0.519609 dxz : 0.073085 dyz : 0.080309 dx2y2 : 0.158951 dxy : 0.159307 f0 : 0.004171 f : 0.058564 f+1 : 0.005034 f-1 : 0.004954 f+2 : 0.008296 f-2 : 0.006364 f+3 : 0.019493 f-3 : 0.010251 5 C s : 2.685388 s : 2.685388 pz : 0.864430 p : 2.776254 px : 0.925826 py : 0.985998 dz2 : 0.051701 d : 0.614236 dxz : 0.115075 dyz : 0.091569 dx2y2 : 0.167014 dxy : 0.188876 f0 : 0.005048 f : 0.076519 f+1 : 0.006411 f-1 : 0.005633 f+2 : 0.009877 f-2 : 0.011851 f+3 : 0.025152 f-3 : 0.012546 6 C s : 2.754480 s : 2.754480 pz : 0.934505 p : 2.962542 px : 1.034653 py : 0.993384 dz2 : 0.033011 d : 0.379297 dxz : 0.075967 dyz : 0.018136 dx2y2 : 0.153825 dxy : 0.098358 f0 : 0.003158 f : 0.043205 f+1 : 0.004444 f-1 : 0.003531 f+2 : 0.002795 f-2 : 0.007516 f+3 : 0.013606 f-3 : 0.008154 7 C s : 2.762253 s : 2.762253 pz : 0.894856 p : 2.951015 px : 0.998347 py : 1.057811 dz2 : 0.028423 d : 0.403314 dxz : 0.029902 dyz : 0.078775 dx2y2 : 0.121945 dxy : 0.144270 f0 : 0.003323 f : 0.044473 f+1 : 0.003358 f-1 : 0.004141 f+2 : 0.006192 f-2 : 0.004260 f+3 : 0.015030 f-3 : 0.008169 8 C s : 2.762104 s : 2.762104 pz : 0.918354 p : 2.974126 px : 1.010330 py : 1.045442 dz2 : 0.026377 d : 0.392541 dxz : 0.038655 dyz : 0.062680 dx2y2 : 0.108577 dxy : 0.156253 f0 : 0.003415 f : 0.044186 f+1 : 0.003543 f-1 : 0.003934 f+2 : 0.007466 f-2 : 0.002556 f+3 : 0.015273 f-3 : 0.007999 9 C s : 2.755572 s : 2.755572 pz : 0.899971 p : 2.931290 px : 1.044885 py : 0.986434 dz2 : 0.034089 d : 0.396743 dxz : 0.085117 dyz : 0.016370 dx2y2 : 0.160806 dxy : 0.100361 f0 : 0.003032 f : 0.043892 f+1 : 0.004276 f-1 : 0.003587 f+2 : 0.002847 f-2 : 0.007917 f+3 : 0.014163 f-3 : 0.008070 10 C s : 2.755433 s : 2.755433 pz : 0.900485 p : 2.931316 px : 1.041046 py : 0.989785 dz2 : 0.034786 d : 0.396955 dxz : 0.084191 dyz : 0.017606 dx2y2 : 0.160596 dxy : 0.099776 f0 : 0.003052 f : 0.043921 f+1 : 0.004317 f-1 : 0.003577 f+2 : 0.002957 f-2 : 0.007894 f+3 : 0.013499 f-3 : 0.008625 11 C s : 2.761686 s : 2.761686 pz : 0.918765 p : 2.974633 px : 0.998002 py : 1.057865 dz2 : 0.026056 d : 0.392900 dxz : 0.030146 dyz : 0.072360 dx2y2 : 0.127813 dxy : 0.136525 f0 : 0.003449 f : 0.044191 f+1 : 0.003086 f-1 : 0.004377 f+2 : 0.005528 f-2 : 0.004540 f+3 : 0.014623 f-3 : 0.008588 12 C s : 2.762797 s : 2.762797 pz : 0.895377 p : 2.950472 px : 1.010252 py : 1.044843 dz2 : 0.029317 d : 0.402966 dxz : 0.040968 dyz : 0.067220 dx2y2 : 0.104278 dxy : 0.161183 f0 : 0.003313 f : 0.044451 f+1 : 0.003773 f-1 : 0.003763 f+2 : 0.007927 f-2 : 0.002580 f+3 : 0.014706 f-3 : 0.008389 13 C s : 2.754717 s : 2.754717 pz : 0.934769 p : 2.962096 px : 1.039085 py : 0.988242 dz2 : 0.033091 d : 0.379064 dxz : 0.075243 dyz : 0.018892 dx2y2 : 0.148219 dxy : 0.103618 f0 : 0.003154 f : 0.043161 f+1 : 0.004447 f-1 : 0.003550 f+2 : 0.002860 f-2 : 0.007456 f+3 : 0.013256 f-3 : 0.008438 14 C s : 2.685618 s : 2.685618 pz : 0.864109 p : 2.776189 px : 0.898882 py : 1.013199 dz2 : 0.051661 d : 0.614220 dxz : 0.122002 dyz : 0.084503 dx2y2 : 0.176105 dxy : 0.179949 f0 : 0.005037 f : 0.076408 f+1 : 0.006873 f-1 : 0.005167 f+2 : 0.011872 f-2 : 0.009802 f+3 : 0.023822 f-3 : 0.013835 15 H s : 0.777557 s : 0.777557 pz : 0.015194 p : 0.063334 px : 0.011622 py : 0.036518 16 H s : 0.787389 s : 0.787389 pz : 0.014286 p : 0.060081 px : 0.029786 py : 0.016010 17 H s : 0.789331 s : 0.789331 pz : 0.015293 p : 0.060881 px : 0.026801 py : 0.018786 18 H s : 0.782367 s : 0.782367 pz : 0.013649 p : 0.060085 px : 0.011053 py : 0.035383 19 H s : 0.787079 s : 0.787079 pz : 0.014222 p : 0.060139 px : 0.025771 py : 0.020146 20 H s : 0.777997 s : 0.777997 pz : 0.015227 p : 0.063397 px : 0.011735 py : 0.036435 21 H s : 0.782281 s : 0.782281 pz : 0.013627 p : 0.060042 px : 0.011096 py : 0.035318 22 H s : 0.789605 s : 0.789605 pz : 0.015426 p : 0.060820 px : 0.030489 py : 0.014905 23 N s : 2.851856 s : 2.851856 pz : 1.332507 p : 3.573927 px : 1.111202 py : 1.130217 dz2 : 0.022036 d : 0.311252 dxz : 0.049889 dyz : 0.043245 dx2y2 : 0.098866 dxy : 0.097217 f0 : 0.002061 f : 0.021010 f+1 : 0.002196 f-1 : 0.001753 f+2 : 0.002609 f-2 : 0.002822 f+3 : 0.006753 f-3 : 0.002816 24 C s : 2.825953 s : 2.825953 pz : 1.093595 p : 3.087394 px : 1.096729 py : 0.897070 dz2 : 0.027902 d : 0.331341 dxz : 0.041243 dyz : 0.120325 dx2y2 : 0.082009 dxy : 0.059862 f0 : 0.004914 f : 0.040716 f+1 : 0.001030 f-1 : 0.008057 f+2 : 0.008453 f-2 : 0.001918 f+3 : 0.008740 f-3 : 0.007605 25 H s : 0.802855 s : 0.802855 pz : 0.021121 p : 0.064186 px : 0.030183 py : 0.012882 26 H s : 0.802589 s : 0.802589 pz : 0.021456 p : 0.064056 px : 0.031850 py : 0.010751 27 H s : 0.814476 s : 0.814476 pz : 0.031697 p : 0.063167 px : 0.013892 py : 0.017578 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 23 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8661 1.0000 0.1339 0.9709 0.9709 -0.0000 1 C 6.2184 6.0000 -0.2184 3.9130 3.9130 0.0000 2 H 0.8850 1.0000 0.1150 0.9572 0.9572 -0.0000 3 C 5.9493 6.0000 0.0507 3.7637 3.7637 0.0000 4 C 5.9494 6.0000 0.0506 3.7737 3.7737 -0.0000 5 C 5.8450 6.0000 0.1550 3.7871 3.7871 -0.0000 6 C 6.3480 6.0000 -0.3480 3.9365 3.9365 0.0000 7 C 6.1297 6.0000 -0.1297 3.9219 3.9219 -0.0000 8 C 6.1656 6.0000 -0.1656 3.9205 3.9205 0.0000 9 C 6.2410 6.0000 -0.2410 3.8522 3.8522 -0.0000 10 C 6.2485 6.0000 -0.2485 3.8894 3.8894 -0.0000 11 C 6.1570 6.0000 -0.1570 3.8965 3.8965 -0.0000 12 C 6.1385 6.0000 -0.1385 3.9281 3.9281 0.0000 13 C 6.3355 6.0000 -0.3355 3.8963 3.8963 0.0000 14 C 5.8495 6.0000 0.1505 3.7780 3.7780 0.0000 15 H 0.8526 1.0000 0.1474 0.9747 0.9747 0.0000 16 H 0.8684 1.0000 0.1316 0.9598 0.9598 0.0000 17 H 0.8744 1.0000 0.1256 0.9625 0.9625 0.0000 18 H 0.8591 1.0000 0.1409 0.9585 0.9585 0.0000 19 H 0.8697 1.0000 0.1303 0.9616 0.9616 0.0000 20 H 0.8566 1.0000 0.1434 0.9777 0.9777 0.0000 21 H 0.8621 1.0000 0.1379 0.9598 0.9598 0.0000 22 H 0.8723 1.0000 0.1277 0.9601 0.9601 0.0000 23 N 6.8702 7.0000 0.1298 3.2734 3.2734 -0.0000 24 C 6.3377 6.0000 -0.3377 3.8992 3.8992 0.0000 25 H 0.8435 1.0000 0.1565 0.9615 0.9615 -0.0000 26 H 0.8405 1.0000 0.1595 0.9614 0.9614 0.0000 27 H 0.8662 1.0000 0.1338 0.9619 0.9619 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9446 B( 1-C , 2-H ) : 0.9013 B( 1-C , 3-C ) : 1.0089 B( 1-C , 4-C ) : 0.9963 B( 3-C , 5-C ) : 1.2922 B( 3-C , 9-C ) : 1.3187 B( 4-C , 10-C ) : 1.3414 B( 4-C , 14-C ) : 1.2928 B( 5-C , 6-C ) : 1.2950 B( 5-C , 23-N ) : 1.1612 B( 6-C , 7-C ) : 1.4288 B( 6-C , 15-H ) : 0.9884 B( 7-C , 8-C ) : 1.3976 B( 7-C , 16-H ) : 0.9629 B( 8-C , 9-C ) : 1.3805 B( 8-C , 17-H ) : 0.9837 B( 9-C , 18-H ) : 1.0058 B( 10-C , 11-C ) : 1.3800 B( 10-C , 21-H ) : 1.0072 B( 11-C , 12-C ) : 1.3963 B( 11-C , 22-H ) : 0.9716 B( 12-C , 13-C ) : 1.4101 B( 12-C , 19-H ) : 0.9781 B( 13-C , 14-C ) : 1.2802 B( 13-C , 20-H ) : 0.9953 B( 14-C , 23-N ) : 1.1635 B( 23-N , 24-C ) : 0.9652 B( 24-C , 25-H ) : 0.9514 B( 24-C , 26-H ) : 0.9509 B( 24-C , 27-H ) : 0.9488 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 8 sec Total time .... 68.952 sec Sum of individual times .... 68.133 sec ( 98.8%) Fock matrix formation .... 65.217 sec ( 94.6%) Split-RI-J .... 5.188 sec ( 8.0% of F) Chain of spheres X .... 51.932 sec ( 79.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.089 sec ( 6.3% of F) Basis function eval. .... 0.535 sec ( 13.1% of XC) Density eval. .... 1.318 sec ( 32.2% of XC) XC-Functional eval. .... 0.036 sec ( 0.9% of XC) XC-Potential eval. .... 1.993 sec ( 48.7% of XC) Diagonalization .... 0.145 sec ( 0.2%) Density matrix formation .... 0.042 sec ( 0.1%) Population analysis .... 0.151 sec ( 0.2%) Initial guess .... 0.185 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.151 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.821 sec ( 1.2%) Grid generation .... 1.573 sec ( 2.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -594.982536798345 ------------------------- -------------------- *** 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 ... AcrH2.gbw Electron density file ... AcrH2.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.336546, 3.440116 -0.081965) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.21765 -2.14510 0.37129 Nuclear contribution : 0.26490 2.67551 -0.64329 ----------------------------------------- Total Dipole Moment : 0.04725 0.53041 -0.27200 ----------------------------------------- Magnitude (a.u.) : 0.59795 Magnitude (Debye) : 1.51987 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.045746 0.015476 0.011996 Rotational constants in MHz : 1371.428071 463.952145 359.640226 Dipole components along the rotational axes: x,y,z [a.u.] : -0.003579 0.555130 -0.222182 x,y,z [Debye]: -0.009096 1.411028 -0.564741 ************************************************************ * 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 ( 110.9 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 ( 11.9 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 ( 245.8 sec) Exchange-correlation integral derivatives ... done ( 222.3 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 ( 127.7 sec) XC Response fock operator R(S(x)) ... done ( 74.4 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: 0.003280407738 CP-SCF ITERATION 2: 0.000433819867 CP-SCF ITERATION 3: 0.000053997733 CP-SCF ITERATION 4: 0.000010829042 CP-SCF ITERATION 5: 0.000000486469 CP-SCF ITERATION 6: 0.000000051070 CP-SCF ITERATION 7: 0.000000007213 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002562405326 CP-SCF ITERATION 2: 0.000364799543 CP-SCF ITERATION 3: 0.000047289750 CP-SCF ITERATION 4: 0.000009016636 CP-SCF ITERATION 5: 0.000000516859 CP-SCF ITERATION 6: 0.000000053952 CP-SCF ITERATION 7: 0.000000008449 ... done ( 924.4 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 ( 2.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 896.6 sec) Exchange-correlation Hessian ... done ( 57.7 sec) Dipol derivatives ... done ( 6.1 sec) Total SCF Hessian time: 0 days 0 hours 45 min 13 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1131.4 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: 49.89 cm**-1 7: 110.12 cm**-1 8: 131.79 cm**-1 9: 190.96 cm**-1 10: 206.69 cm**-1 11: 239.18 cm**-1 12: 275.32 cm**-1 13: 316.81 cm**-1 14: 373.98 cm**-1 15: 378.06 cm**-1 16: 430.15 cm**-1 17: 443.13 cm**-1 18: 445.34 cm**-1 19: 534.52 cm**-1 20: 542.08 cm**-1 21: 557.61 cm**-1 22: 564.81 cm**-1 23: 617.26 cm**-1 24: 635.39 cm**-1 25: 705.80 cm**-1 26: 726.76 cm**-1 27: 732.25 cm**-1 28: 748.79 cm**-1 29: 757.04 cm**-1 30: 826.32 cm**-1 31: 834.63 cm**-1 32: 855.86 cm**-1 33: 859.24 cm**-1 34: 889.67 cm**-1 35: 915.35 cm**-1 36: 931.22 cm**-1 37: 951.16 cm**-1 38: 951.22 cm**-1 39: 962.57 cm**-1 40: 1064.78 cm**-1 41: 1066.31 cm**-1 42: 1084.55 cm**-1 43: 1108.40 cm**-1 44: 1122.59 cm**-1 45: 1134.52 cm**-1 46: 1149.64 cm**-1 47: 1160.11 cm**-1 48: 1166.84 cm**-1 49: 1186.82 cm**-1 50: 1212.80 cm**-1 51: 1229.96 cm**-1 52: 1255.96 cm**-1 53: 1289.60 cm**-1 54: 1330.82 cm**-1 55: 1338.03 cm**-1 56: 1361.37 cm**-1 57: 1384.43 cm**-1 58: 1391.80 cm**-1 59: 1424.34 cm**-1 60: 1432.91 cm**-1 61: 1461.08 cm**-1 62: 1466.45 cm**-1 63: 1478.72 cm**-1 64: 1496.85 cm**-1 65: 1502.40 cm**-1 66: 1537.38 cm**-1 67: 1616.56 cm**-1 68: 1637.64 cm**-1 69: 1637.83 cm**-1 70: 1657.13 cm**-1 71: 2965.81 cm**-1 72: 3008.61 cm**-1 73: 3083.33 cm**-1 74: 3107.78 cm**-1 75: 3148.69 cm**-1 76: 3156.22 cm**-1 77: 3158.47 cm**-1 78: 3172.98 cm**-1 79: 3173.20 cm**-1 80: 3190.89 cm**-1 81: 3193.01 cm**-1 82: 3207.20 cm**-1 83: 3209.45 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.003892 -0.009623 0.000051 0.002236 -0.017661 -0.072140 1 -0.023015 0.000739 -0.001899 -0.011279 0.001735 0.001942 2 -0.387331 -0.007406 0.038908 0.416972 0.004533 -0.018880 3 0.003582 0.010610 0.000169 -0.011341 -0.010954 0.018155 4 0.044585 0.000626 -0.004297 -0.132090 -0.000310 -0.001613 5 -0.227069 -0.003114 0.031884 0.131689 0.001206 -0.007111 6 0.021906 0.079212 0.000925 -0.041313 -0.025934 0.264301 7 0.232659 -0.001016 -0.017298 -0.453387 -0.002655 -0.011724 8 -0.251169 -0.004296 0.033758 0.174516 0.001830 -0.010733 9 -0.013878 -0.011111 0.012384 0.014987 -0.003459 -0.044972 10 0.002656 0.007997 -0.008196 -0.045908 -0.010208 0.003020 11 -0.099632 0.059778 0.021497 -0.045835 -0.013246 0.219633 12 0.014146 -0.012188 -0.014252 -0.023687 -0.002321 -0.048208 13 -0.000214 -0.004953 -0.006305 -0.042732 0.009792 0.000264 14 -0.099790 -0.060152 0.018159 -0.047907 0.011625 -0.218546 15 -0.009955 0.011208 -0.003906 -0.016218 -0.014532 -0.044145 16 0.002352 0.006100 -0.007780 -0.045289 -0.012582 0.001171 17 -0.071782 -0.048478 0.084443 -0.082298 -0.002048 0.182002 18 -0.041745 0.044305 -0.028714 -0.070963 -0.027722 -0.035705 19 0.004793 0.004044 0.016735 0.017869 0.008603 0.009298 20 0.055934 -0.196661 0.135355 0.023613 0.006596 0.133527 21 -0.075118 0.025551 -0.000175 -0.044456 -0.022156 0.028651 22 0.000071 0.005624 0.029670 0.085414 0.024714 0.009362 23 0.183008 -0.113269 0.053454 0.079054 0.022642 -0.130490 24 -0.082932 -0.025380 0.041898 0.031259 -0.004228 0.040519 25 -0.000093 0.016352 0.021664 0.078566 0.022929 0.008408 26 0.171237 0.121298 -0.086211 -0.010656 -0.001850 -0.139206 27 -0.052381 -0.039744 0.049579 0.068853 0.008917 -0.017502 28 -0.003124 0.017456 0.001467 0.017854 0.002930 0.009150 29 0.022221 0.184520 -0.086449 -0.062422 -0.026298 0.138219 30 0.053150 -0.040900 -0.051473 -0.065653 0.005623 -0.022647 31 -0.013160 -0.013072 0.009000 0.030160 -0.003290 -0.005358 32 0.022843 -0.179150 -0.094389 -0.067919 0.021741 -0.133605 33 0.084193 -0.027573 -0.038775 -0.015349 -0.009498 0.038933 34 -0.015043 -0.016423 0.027702 0.083271 -0.019150 -0.007518 35 0.171658 -0.115877 -0.089927 -0.011462 0.000995 0.140586 36 0.073795 0.023108 0.008407 0.061838 -0.024690 0.026743 37 -0.012977 -0.011227 0.030237 0.077576 -0.017990 -0.006711 38 0.181866 0.111842 0.059682 0.083562 -0.017170 0.124607 39 0.040496 0.040427 0.034883 0.074301 -0.026672 -0.035535 40 -0.002393 -0.010462 0.012313 0.004644 -0.002943 -0.002086 41 0.053916 0.190660 0.142165 0.025911 -0.002481 -0.135884 42 0.009580 0.009638 0.003774 0.007490 -0.011640 -0.044806 43 0.000594 -0.006199 -0.008550 -0.048456 0.013989 0.002028 44 -0.072042 0.046251 0.085271 -0.081471 0.002391 -0.178296 45 -0.045484 0.082352 -0.078604 -0.140339 -0.048362 -0.039571 46 0.005573 0.001627 0.022349 0.021828 0.010040 0.008639 47 0.067238 -0.354401 0.212990 0.074595 -0.000426 0.138197 48 -0.096292 0.050076 -0.011730 -0.091802 -0.031436 0.069550 49 -0.003976 0.002786 0.038101 0.135905 0.034903 0.008607 50 0.294137 -0.223137 0.087978 0.180896 0.041895 -0.323462 51 -0.108640 -0.047923 0.069859 0.054357 0.003300 0.092066 52 0.000084 0.021869 0.027482 0.115118 0.033064 0.005620 53 0.272882 0.224716 -0.179390 -0.000371 -0.002988 -0.348747 54 -0.054436 -0.066690 0.088808 0.132293 0.030058 -0.008399 55 -0.003040 0.022206 -0.003771 0.012007 0.000731 0.008163 56 0.006363 0.312665 -0.171665 -0.057436 -0.043146 0.142877 57 0.092852 0.046921 0.023362 0.118965 -0.033938 0.067232 58 -0.020472 -0.011895 0.037684 0.120010 -0.025451 -0.008975 59 0.292127 0.219180 0.100079 0.188363 -0.032037 0.310892 60 0.042821 0.074846 0.087567 0.144161 -0.044775 -0.035841 61 -0.001950 -0.012265 0.009669 -0.003686 -0.000636 -0.001327 62 0.064261 0.344453 0.226284 0.077470 0.006000 -0.143154 63 0.056489 -0.066384 -0.093603 -0.130213 0.024252 -0.018350 64 -0.013801 -0.014618 0.010106 0.036516 -0.004755 -0.005632 65 0.007813 -0.304240 -0.184502 -0.066132 0.035030 -0.136422 66 0.111583 -0.050044 -0.067195 -0.031130 -0.004773 0.091943 67 -0.019518 -0.020778 0.037574 0.123332 -0.029421 -0.008933 68 0.275352 -0.215253 -0.187093 -0.002223 0.001028 0.353433 69 -0.001366 -0.001115 -0.001774 -0.005849 -0.003499 0.002105 70 -0.009406 0.001150 -0.022867 -0.058139 -0.000411 -0.003517 71 -0.149741 -0.001048 0.069147 -0.148430 -0.000046 0.003890 72 -0.002147 -0.010544 -0.010132 -0.004720 0.120495 0.077958 73 -0.007783 0.002873 -0.076483 -0.019767 -0.013101 -0.011473 74 -0.137775 0.003156 -0.263758 0.110581 -0.003869 0.002484 75 -0.000438 -0.108748 -0.022734 0.013176 -0.093409 0.093370 76 -0.008007 0.032104 -0.227246 0.084828 0.165556 0.039093 77 -0.141792 0.170937 -0.346698 0.153259 0.441858 0.015250 78 0.004700 -0.115754 -0.008323 0.008781 -0.132593 0.082861 79 -0.004928 -0.001922 -0.223045 0.094467 -0.146277 -0.064540 80 -0.127284 -0.161473 -0.311872 0.170361 -0.445305 -0.010315 81 -0.011538 0.178127 -0.007457 -0.033479 0.696000 0.129175 82 -0.012031 -0.019782 0.165060 -0.195942 -0.071442 -0.016682 83 -0.133905 0.003251 -0.412796 0.222756 -0.010408 0.001773 12 13 14 15 16 17 0 0.015015 0.003129 0.081127 0.012152 -0.227611 0.023901 1 0.132266 -0.026549 -0.003545 -0.060704 0.026710 0.045610 2 0.537526 0.065660 -0.019956 0.178678 0.015547 0.159249 3 -0.001042 -0.006402 0.040201 -0.007324 0.023753 -0.006286 4 -0.028774 -0.079569 0.010295 -0.150315 -0.005600 -0.043796 5 0.159116 -0.063505 0.003540 -0.037344 -0.004291 -0.060394 6 -0.036850 -0.023136 0.083196 -0.022988 0.118882 -0.068786 7 -0.455922 -0.233906 0.031142 -0.378320 -0.036508 -0.296727 8 0.215455 -0.041319 -0.000188 -0.006414 -0.001997 -0.023680 9 -0.010883 0.040394 0.018608 -0.096269 0.054907 0.067590 10 0.064617 -0.050126 0.045825 -0.020201 -0.158602 -0.006858 11 -0.040850 -0.119077 0.039630 -0.061446 0.082633 -0.196591 12 0.020718 -0.049088 -0.004918 0.090914 0.072825 -0.056032 13 0.060754 -0.046407 -0.040048 -0.056487 0.145717 0.001707 14 -0.051185 -0.114950 -0.022849 -0.072237 -0.109633 -0.131575 15 0.010067 0.019854 0.034427 -0.085491 -0.086747 0.057241 16 0.066062 -0.039712 0.050304 -0.007002 -0.131444 -0.001765 17 -0.039233 0.006681 0.031503 0.022007 0.037054 -0.099703 18 0.053774 0.047398 0.067896 -0.143858 -0.105280 0.041465 19 -0.022201 -0.007594 0.003427 0.030255 -0.115344 -0.028003 20 -0.008115 -0.153536 0.031255 0.055367 -0.064418 0.170002 21 -0.002426 0.036387 0.043168 -0.129447 -0.056537 0.129469 22 -0.090992 0.057252 -0.058767 0.035208 -0.008715 -0.014721 23 0.062698 0.030732 0.041019 -0.106706 0.012058 -0.078229 24 -0.044375 0.029778 0.019386 -0.150184 0.108668 0.092822 25 -0.089712 0.060942 -0.061242 0.039203 -0.021274 -0.011222 26 0.014092 0.152311 -0.012002 -0.040271 0.040762 0.000225 27 -0.056477 0.090459 -0.003147 -0.141218 0.154215 0.028427 28 -0.002661 0.013233 -0.004154 0.006168 -0.120419 0.033054 29 -0.067367 -0.088381 -0.018564 0.064456 -0.006392 0.152377 30 0.053727 -0.087870 -0.024493 0.134649 0.170353 -0.037173 31 -0.014200 0.029501 0.007520 -0.017665 0.095471 0.038859 32 -0.072539 -0.084933 0.006819 0.067452 0.025389 0.104092 33 0.028122 -0.015811 0.004420 0.161245 0.095889 -0.094212 34 -0.096341 0.071532 0.052412 0.031445 0.001769 0.008347 35 0.018704 0.149933 0.014084 -0.037582 -0.041687 0.014719 36 -0.013642 -0.022405 0.030972 0.150864 -0.073188 -0.119280 37 -0.088826 0.066602 0.045156 0.027077 0.021108 0.009056 38 0.067037 0.027261 -0.020114 -0.119256 -0.022199 -0.048892 39 -0.058140 -0.044248 0.040493 0.169151 -0.089169 -0.053083 40 -0.011426 -0.001300 -0.016360 -0.004066 0.132265 -0.021437 41 -0.012823 -0.151650 -0.036097 0.041605 0.086303 0.115768 42 0.000392 -0.025861 0.010173 0.090649 -0.068398 -0.040134 43 0.066089 -0.039403 -0.050021 -0.044402 0.146548 0.005053 44 -0.048025 0.008643 -0.032460 0.010773 -0.048739 -0.055164 45 0.123525 0.014282 0.109799 -0.215420 -0.150484 -0.022665 46 -0.026388 -0.004350 0.005759 0.034744 -0.110185 -0.020828 47 0.010070 -0.233382 -0.025139 0.137940 -0.170520 0.430346 48 0.002561 0.008297 0.062369 -0.103271 -0.115575 0.133628 49 -0.132933 0.093107 -0.096371 0.015250 0.113472 -0.003144 50 0.142242 0.076816 0.043806 -0.187223 -0.006182 -0.122802 51 -0.084881 -0.003978 0.007629 -0.135714 0.179807 0.057463 52 -0.133457 0.081936 -0.094268 0.058939 0.079235 -0.043492 53 0.051047 0.342711 -0.056508 -0.045749 0.041470 0.053086 54 -0.141560 0.164795 -0.049612 -0.146244 0.247241 -0.028665 55 0.004661 0.005121 -0.000973 0.009137 -0.131655 0.042719 56 -0.090336 -0.123439 -0.077231 0.161127 -0.086220 0.454112 57 -0.024518 0.012601 0.060490 0.132759 -0.154354 -0.115993 58 -0.127863 0.098914 0.079386 0.025058 -0.085418 0.026785 59 0.154877 0.069830 -0.009984 -0.198162 -0.010083 -0.091812 60 -0.126564 -0.008248 0.066098 0.253258 -0.127479 -0.016730 61 -0.002235 -0.006326 -0.023955 -0.015037 0.137641 -0.020803 62 0.008208 -0.229502 0.002444 0.144048 0.226939 0.281443 63 0.138477 -0.166441 -0.069330 0.122929 0.272834 -0.002772 64 -0.023373 0.035578 0.013133 -0.012025 0.090298 0.040802 65 -0.095332 -0.115816 0.044882 0.180611 0.142903 0.298760 66 0.062672 0.021989 -0.000191 0.147619 0.150879 -0.070392 67 -0.146388 0.090922 0.082936 0.067125 -0.115386 -0.025304 68 0.066339 0.339572 0.051270 -0.030938 -0.034413 0.052990 69 0.010683 0.000785 -0.005501 0.006572 -0.040296 0.004266 70 0.111133 0.012430 -0.006688 0.072587 0.004189 0.018974 71 0.018631 0.346971 -0.018667 0.172099 0.003569 0.011691 72 0.011104 -0.011647 -0.225578 -0.040850 -0.124548 -0.004730 73 0.108326 -0.045761 0.017485 0.056115 0.011860 0.024924 74 -0.064789 0.007418 -0.001257 -0.001205 -0.000469 -0.018920 75 0.005111 -0.024329 -0.500740 -0.107451 -0.215594 -0.027551 76 0.072270 -0.190862 -0.045716 -0.043009 -0.093090 0.009163 77 -0.082290 -0.066163 0.382315 0.036745 0.067175 0.001134 78 0.010346 -0.036346 -0.488383 -0.103186 -0.193618 -0.012052 79 0.070556 -0.186409 0.152357 -0.005161 0.127658 0.008711 80 -0.081073 -0.075349 -0.372065 -0.119249 -0.068530 -0.040032 81 0.016424 0.015294 0.099083 0.040479 -0.139423 0.018816 82 0.169258 0.198909 -0.028790 0.185064 0.018366 0.053925 83 -0.103289 -0.147577 0.003706 -0.088345 -0.003288 -0.039006 18 19 20 21 22 23 0 -0.008289 0.042004 -0.214637 -0.374592 0.000502 -0.064726 1 0.007305 0.252839 0.040424 0.033081 -0.043246 0.006441 2 0.024846 0.342038 0.028522 0.000453 0.079170 0.002539 3 0.002879 0.018198 -0.092759 -0.244682 -0.005512 -0.091367 4 -0.008376 0.129740 0.018342 0.020381 -0.090514 0.007767 5 -0.009893 0.051630 0.004197 -0.000468 -0.035191 -0.000345 6 0.179513 -0.029698 0.060118 -0.352848 -0.014124 -0.117425 7 -0.066614 -0.205791 -0.024041 0.031826 -0.202246 0.007510 8 -0.005501 0.096335 0.006693 0.000432 -0.018564 0.000331 9 -0.047918 0.043649 -0.070538 -0.113006 -0.023545 -0.099103 10 0.055010 0.079791 -0.037573 -0.104059 -0.012589 0.075631 11 0.126846 -0.096846 0.097881 -0.037731 -0.008441 -0.025448 12 -0.077865 -0.019477 -0.066772 -0.089256 0.023703 -0.109998 13 -0.044594 0.079309 0.062177 0.121298 -0.019063 -0.054609 14 -0.178073 -0.076191 -0.111542 0.039294 -0.011216 0.026199 15 -0.005360 0.061697 0.083313 0.064460 -0.057591 -0.148951 16 0.047423 0.028231 -0.051416 -0.093946 0.010271 0.021663 17 0.100886 0.066204 -0.149430 0.103764 0.163843 -0.045535 18 0.068578 0.044426 0.043328 0.058842 -0.019150 -0.003576 19 0.024722 0.113045 0.006108 -0.022578 -0.038950 -0.227427 20 -0.105318 0.047104 -0.073574 0.058719 0.078842 0.000249 21 0.014275 0.004941 0.004647 0.145323 0.056618 0.157312 22 0.004181 0.003869 0.052513 0.086736 -0.011393 -0.048350 23 0.067602 -0.080412 0.159265 -0.038506 -0.113125 0.052717 24 -0.019536 -0.117129 0.010574 -0.038134 -0.003408 0.191578 25 0.007015 0.010254 0.040980 0.104908 0.007325 -0.029660 26 0.026498 0.053172 -0.174171 0.073888 0.159729 0.027642 27 -0.003834 -0.073289 -0.038371 -0.011980 0.034753 0.035607 28 0.039095 -0.001285 0.007040 0.027517 0.023401 0.248280 29 -0.114618 -0.055393 0.085722 -0.054991 -0.094163 0.014430 30 -0.017044 0.075088 -0.028726 -0.019005 -0.029218 -0.010807 31 -0.023333 -0.015695 -0.002580 -0.022785 0.030686 -0.248591 32 0.154947 -0.042559 -0.093038 0.052140 -0.094859 -0.011227 33 -0.047620 0.113420 0.022306 -0.060278 0.007910 0.193784 34 0.000098 -0.006452 -0.040194 -0.096329 0.012012 -0.006601 35 -0.024196 0.023144 0.179235 -0.067096 0.160065 -0.028330 36 -0.025137 -0.000046 -0.006853 0.123783 -0.062439 0.161850 37 -0.003711 0.009499 -0.054025 -0.111307 0.000319 0.017591 38 -0.087769 -0.053077 -0.168033 0.037567 -0.112920 -0.053926 39 0.048326 -0.026589 0.036795 0.061903 0.008768 0.038718 40 -0.040661 0.119325 0.004840 0.007441 -0.041463 0.222392 41 0.149536 0.031598 0.078674 -0.058253 0.080404 -0.002110 42 -0.029397 -0.065475 0.082642 0.083293 0.057176 -0.149110 43 -0.044379 0.035069 0.041357 0.078408 -0.000942 0.008050 44 -0.124058 0.041815 0.157903 -0.102292 0.167408 0.047805 45 0.156294 0.079563 -0.060379 -0.078483 0.034766 0.043110 46 0.016991 0.108669 0.014951 -0.007524 -0.041489 -0.229402 47 -0.304557 0.051005 0.022726 -0.077918 -0.155807 0.018839 48 0.025229 0.079864 -0.042252 0.190563 0.108752 0.055003 49 -0.020064 -0.110662 0.037617 0.055392 0.008549 0.158213 50 0.075570 -0.158406 0.419121 -0.179510 -0.411328 0.042745 51 -0.034707 -0.148613 0.024796 -0.086635 -0.020588 0.066529 52 -0.028190 -0.000563 0.017865 0.035268 -0.017481 -0.219502 53 -0.012106 0.144926 -0.292550 0.077340 0.160413 -0.004382 54 0.028312 -0.127302 0.011880 0.173794 0.097045 -0.015385 55 0.031904 0.005682 0.004006 0.009140 0.013654 0.251390 56 -0.350991 -0.037033 0.182582 -0.087785 -0.292051 0.027299 57 -0.010521 -0.085134 -0.065228 0.175820 -0.112999 0.024126 58 0.021769 -0.089811 -0.050888 -0.083662 0.023200 -0.164446 59 -0.111326 -0.085798 -0.436591 0.173116 -0.415981 -0.040053 60 0.152174 -0.050742 -0.071224 -0.078102 -0.040359 0.082721 61 -0.046118 0.120783 0.014237 0.020842 -0.038259 0.215685 62 0.415718 0.046435 -0.016903 0.068353 -0.154928 -0.026362 63 0.034172 0.123447 0.026280 0.162949 -0.099948 -0.062436 64 -0.018352 -0.017867 -0.010708 -0.039436 0.030730 -0.242073 65 0.468064 -0.014435 -0.189027 0.071573 -0.291485 -0.024545 66 -0.047418 0.138379 0.046810 -0.095034 0.022448 0.105112 67 0.026591 -0.022501 -0.020939 -0.020517 -0.018751 0.201875 68 0.026926 0.093514 0.312899 -0.074985 0.164926 -0.008863 69 0.002300 -0.022548 0.070551 0.140085 0.001412 -0.166012 70 0.001109 -0.186948 -0.021137 -0.011556 0.030925 0.015805 71 0.000866 -0.019160 -0.001278 -0.002303 -0.168935 -0.000908 72 0.071958 -0.028699 -0.022258 -0.055272 0.009655 -0.004271 73 -0.005400 -0.297964 -0.020822 0.009885 0.094036 -0.000838 74 -0.001788 0.052701 0.003884 -0.000850 -0.033702 -0.000066 75 0.158599 -0.021342 -0.071116 -0.196306 0.014108 0.094539 76 0.021757 -0.254687 -0.097699 -0.176061 0.154682 0.185035 77 -0.116990 0.073081 0.025905 0.093329 -0.002285 -0.027694 78 0.155523 -0.025047 -0.055071 -0.158043 0.018669 0.055789 79 -0.053256 -0.263340 0.068767 0.219783 0.152502 -0.199418 80 0.112223 0.071590 -0.015437 -0.093457 -0.001647 0.027739 81 -0.014226 -0.028040 -0.061884 -0.109499 -0.000722 0.113556 82 0.006357 -0.341631 -0.018592 0.016096 -0.012342 -0.015762 83 -0.002783 0.085165 0.005907 -0.000715 0.032822 0.000517 24 25 26 27 28 29 0 0.011462 0.000016 0.028392 0.059861 -0.000015 -0.001114 1 0.136447 -0.035153 0.196694 -0.023298 -0.006972 0.022908 2 -0.014541 0.085528 0.224149 -0.021752 -0.009245 0.042935 3 0.018398 -0.010641 0.005846 -0.015290 -0.016746 -0.001136 4 0.189197 -0.101867 0.083846 -0.004544 -0.000201 -0.004062 5 0.112370 -0.081326 -0.043297 0.005028 0.003085 -0.027713 6 0.030587 -0.036771 -0.051806 -0.241154 -0.066840 -0.003728 7 0.273576 -0.298592 -0.220609 0.047582 0.019205 -0.095319 8 0.097412 -0.052828 -0.000311 0.002561 0.001502 -0.015462 9 0.152736 0.059478 0.048364 0.031099 0.005926 0.007483 10 -0.009816 -0.080697 0.056129 -0.013735 -0.006743 0.005273 11 -0.008329 -0.048753 -0.099170 -0.124490 -0.034780 -0.032671 12 -0.155057 -0.071839 -0.028312 0.041398 0.010439 -0.008944 13 0.019233 -0.068158 0.065030 -0.002165 0.002563 0.007006 14 -0.011350 -0.039378 -0.066377 0.137461 0.042038 -0.039542 15 0.004732 0.070292 -0.066326 -0.021116 -0.023155 -0.034432 16 0.014767 0.020894 0.021748 0.005899 0.006399 0.011711 17 -0.049177 0.096120 0.077361 0.105409 0.117367 0.139122 18 -0.103790 0.088953 -0.067451 0.012403 0.021486 0.002387 19 0.063224 0.158922 -0.047778 0.007437 0.006605 -0.007591 20 0.028885 -0.012949 -0.031355 -0.026888 -0.053792 -0.058678 21 -0.152478 -0.014922 -0.099121 -0.020322 0.010213 -0.009278 22 -0.037637 0.035691 -0.034991 0.007508 0.001927 -0.006806 23 -0.125271 0.077628 0.080327 0.100963 -0.011099 -0.013527 24 0.034383 -0.048452 0.089609 0.008569 0.019056 0.035740 25 -0.058744 0.012184 -0.044850 0.002010 -0.003343 -0.010967 26 0.079551 -0.053396 -0.014891 -0.049515 -0.080458 -0.087659 27 0.112193 0.004642 0.022999 -0.015052 0.002903 0.008262 28 -0.175535 -0.171534 0.050437 -0.008192 -0.006983 0.006350 29 -0.036060 0.074358 0.081126 0.074017 -0.005464 -0.002509 30 -0.144303 -0.036695 -0.015140 -0.011429 0.005439 -0.005470 31 -0.154179 -0.166421 0.057828 0.003135 0.005405 0.007475 32 -0.031338 0.072326 0.061662 -0.089719 -0.000213 0.004110 33 -0.042866 0.051221 -0.092599 0.022793 0.026568 -0.037190 34 -0.049990 0.001896 -0.028296 0.003363 0.002838 -0.005694 35 0.079468 -0.047408 0.005221 0.042895 0.088762 -0.086033 36 0.143677 0.020458 0.085171 -0.039042 0.004203 0.010969 37 -0.068037 0.033859 -0.052477 0.003200 -0.001885 -0.008072 38 -0.125656 0.071215 0.056419 -0.117107 0.005740 -0.003714 39 0.114216 -0.056526 0.060583 0.000901 0.017813 -0.002473 40 0.044471 0.172462 -0.062173 -0.004281 -0.008093 -0.008353 41 0.027906 -0.011714 -0.020097 0.027276 0.058758 -0.055866 42 -0.002159 -0.067426 0.061763 -0.029239 -0.028729 0.036200 43 0.015511 0.034484 0.007960 -0.004743 -0.003516 0.005756 44 -0.048112 0.086844 0.041795 -0.106480 -0.130725 0.137307 45 -0.088188 0.170224 0.080051 0.108107 -0.016039 -0.019415 46 0.058686 0.156038 -0.061278 0.000943 0.009286 -0.006817 47 0.217830 -0.289400 -0.403883 -0.391764 0.122866 0.083341 48 -0.182392 0.115060 -0.076599 0.056661 -0.070145 -0.106926 49 -0.002334 -0.134560 0.070700 -0.012254 0.008499 0.027663 50 -0.070300 -0.118560 -0.289032 -0.217666 0.357483 0.367295 51 0.129116 0.073343 0.181035 0.065534 -0.095815 -0.085912 52 0.155179 0.106883 -0.024981 -0.003073 0.024266 0.025692 53 0.301201 -0.260818 -0.320932 -0.286478 0.446341 0.489912 54 0.033649 0.107582 -0.039813 -0.000673 -0.063457 -0.076626 55 -0.167923 -0.183626 0.053478 -0.009781 0.004411 0.019460 56 0.067120 0.018365 -0.023216 0.065698 0.309422 0.317456 57 0.179286 -0.136011 0.095598 0.052359 -0.081253 0.101792 58 -0.039222 -0.111457 0.050880 -0.000437 -0.004849 0.014264 59 -0.070370 -0.108853 -0.259112 0.299002 -0.362370 0.318921 60 0.096594 -0.133242 -0.064240 0.126800 -0.012014 0.007767 61 0.046353 0.180024 -0.055562 -0.011271 -0.007024 -0.008836 62 0.218318 -0.277960 -0.316070 0.481922 -0.094197 0.033871 63 -0.064308 -0.141109 0.044848 -0.000965 -0.074384 0.079871 64 -0.159949 -0.159637 0.047125 0.004317 0.002926 0.008349 65 0.074941 0.013618 -0.060489 -0.031025 -0.328522 0.298882 66 -0.094101 -0.055707 -0.175613 0.115101 -0.099596 0.081138 67 0.183994 0.113711 -0.000096 -0.004076 -0.014684 0.015015 68 0.301876 -0.269239 -0.283157 0.404426 -0.456352 0.432300 69 0.003979 0.001442 -0.001552 -0.004188 -0.003064 -0.000571 70 0.042176 0.017936 -0.010713 0.001105 0.000771 -0.006143 71 0.025676 -0.046406 0.004200 -0.002928 0.001740 -0.056144 72 0.009173 0.010171 -0.004111 0.009538 -0.002075 0.000371 73 0.095281 0.100853 -0.051419 0.003712 0.000898 0.010663 74 -0.011000 -0.020752 0.010186 -0.001029 -0.000107 -0.008144 75 0.002954 0.020297 0.004131 0.013230 -0.008138 -0.002211 76 0.070286 0.127954 -0.053405 -0.009980 -0.002394 0.028454 77 -0.018963 -0.018484 0.000492 -0.017389 0.008802 0.007047 78 0.009255 0.006321 -0.010726 0.018300 -0.006865 0.005245 79 0.068629 0.130356 -0.048161 0.016954 0.004186 0.027510 80 -0.020385 -0.017060 0.004695 0.017481 -0.008495 0.004420 81 0.013595 0.005254 -0.008855 -0.019588 0.001541 -0.001617 82 0.127791 0.066556 -0.056084 0.005649 0.001622 -0.025024 83 -0.033527 0.000496 0.013306 -0.000049 -0.000832 0.014028 30 31 32 33 34 35 0 -0.453307 -0.000173 0.063124 -0.022544 -0.097376 -0.026714 1 0.044526 -0.056110 -0.009788 -0.201852 0.018514 -0.233844 2 0.004874 0.053565 -0.002490 -0.171499 0.010818 -0.280791 3 -0.220500 -0.010388 0.019918 -0.014137 -0.109351 -0.008878 4 0.020014 -0.120803 -0.005255 -0.134825 0.014152 -0.075766 5 -0.000657 -0.105775 -0.001587 -0.019385 -0.001971 0.092219 6 -0.337077 -0.022596 -0.051650 0.005591 -0.228026 0.026006 7 0.028516 -0.250696 0.003368 0.052759 0.012201 0.315528 8 0.000847 -0.083724 -0.001216 -0.043723 0.000937 0.035387 9 -0.013644 -0.015447 0.012052 -0.024112 -0.033169 0.009357 10 -0.029742 0.024698 0.000048 0.010791 0.051687 -0.003982 11 0.017504 0.050469 -0.034530 0.045636 0.001372 -0.051186 12 -0.007401 0.020749 0.014030 0.025709 -0.042399 -0.011041 13 0.032657 0.020235 -0.001415 0.006049 -0.043771 -0.003637 14 -0.016086 0.050864 0.038072 0.044306 0.000461 -0.050143 15 -0.012978 -0.004130 -0.009369 0.007559 0.062340 -0.009105 16 0.095720 0.060049 -0.004865 0.048618 0.007156 0.019911 17 -0.020774 0.002120 0.055151 -0.066601 0.015786 0.042210 18 0.058084 0.017778 0.016592 -0.007077 -0.053899 0.014415 19 0.152769 0.082681 -0.013022 0.080664 0.043883 0.023209 20 -0.004298 -0.054408 -0.090062 0.091851 -0.007570 -0.060837 21 0.001476 -0.051619 0.009273 -0.051188 -0.181059 -0.024913 22 -0.019555 -0.043072 -0.000353 -0.033616 -0.068852 -0.015804 23 -0.008500 -0.055872 -0.019732 0.003459 -0.050517 0.042730 24 0.096431 0.062280 -0.016983 0.055090 0.126682 0.000556 25 -0.052606 -0.054962 0.004815 -0.042768 -0.075692 -0.008692 26 0.043111 0.048826 0.038636 -0.026395 0.032733 0.039748 27 0.059132 0.019231 -0.019578 0.027831 0.026384 0.007792 28 -0.083900 0.032181 0.008101 0.036666 0.131660 0.028376 29 0.025968 0.044959 0.055996 -0.051999 0.007774 -0.052972 30 0.073152 -0.013374 -0.022478 -0.019670 0.001811 -0.003831 31 0.071287 0.034602 -0.003553 0.039596 -0.136083 0.026378 32 -0.026093 0.044772 -0.055929 -0.047686 -0.002485 -0.057317 33 0.101692 -0.072275 -0.021593 -0.060753 0.139290 0.002336 34 0.031179 -0.040866 -0.004620 -0.032088 0.050826 -0.006893 35 -0.043399 0.051404 -0.039429 -0.023921 -0.035822 0.039615 36 0.006565 0.041300 0.011552 0.042249 -0.166314 0.018395 37 0.017823 -0.053425 -0.002628 -0.041222 0.104008 -0.017761 38 0.007342 -0.056262 0.019300 0.003080 0.046532 0.044637 39 0.028457 -0.003181 0.020071 0.020784 -0.060435 -0.011506 40 -0.158262 0.085592 0.015578 0.078742 -0.035375 0.023882 41 0.005849 -0.058282 0.094388 0.085600 0.011259 -0.061116 42 -0.031065 0.016749 -0.008053 0.002900 0.058386 0.014167 43 -0.090057 0.060239 0.008324 0.047866 -0.021012 0.017458 44 0.019931 0.003480 -0.059849 -0.064295 -0.017515 0.042597 45 0.198679 0.026348 -0.142073 0.236493 0.004731 -0.043492 46 0.144296 0.080237 -0.002261 0.063207 0.033814 0.026767 47 0.174240 0.422175 0.471341 -0.421905 -0.009834 0.301393 48 0.021992 -0.117284 -0.034554 -0.010512 -0.269784 0.048057 49 -0.065691 -0.025008 0.006393 -0.048119 0.079687 -0.040941 50 0.031129 0.220919 0.172505 -0.150230 0.000365 -0.243163 51 0.191994 0.132401 0.049594 -0.003209 0.181655 0.051261 52 0.042236 -0.018184 -0.024412 -0.001958 0.009176 -0.035834 53 -0.049517 -0.121778 -0.303855 0.314022 0.042291 -0.236169 54 0.094474 0.030593 0.059688 -0.098984 -0.105300 -0.107979 55 -0.093905 0.022451 -0.005318 0.053158 0.140881 0.047365 56 -0.045525 -0.330148 -0.300181 0.247679 -0.078071 0.341272 57 0.035404 0.111336 -0.035479 0.000185 -0.274284 -0.062132 58 0.058206 -0.043619 -0.004262 -0.050637 -0.024657 -0.036995 59 -0.030418 0.227003 -0.181778 -0.144900 0.025477 -0.243612 60 0.169493 -0.011660 -0.148014 -0.210695 -0.004039 0.045386 61 -0.179379 0.093265 0.026147 0.098009 -0.036675 0.022775 62 -0.164125 0.439717 -0.485443 -0.389350 -0.013462 0.297739 63 0.110176 -0.033115 0.064194 0.102459 -0.135487 0.119971 64 0.074816 0.022195 -0.000960 0.035666 -0.119196 0.029449 65 0.028735 -0.329621 0.293702 0.216926 0.059724 0.366282 66 0.176592 -0.137235 0.056258 0.005572 0.176718 -0.055119 67 -0.076445 0.007435 0.017897 -0.001053 -0.040866 -0.030872 68 0.045484 -0.121604 0.319135 0.301697 -0.042293 -0.240045 69 -0.133656 0.001050 0.010530 0.001284 0.226055 0.003065 70 0.013120 -0.000334 -0.000705 0.010246 -0.022392 0.000928 71 0.000423 -0.007889 0.000861 0.028535 0.000232 -0.016479 72 -0.027846 -0.005397 -0.004263 -0.005543 0.065640 -0.000184 73 0.002144 -0.056763 -0.000933 -0.060927 -0.006213 -0.009640 74 -0.000046 0.005337 0.000007 0.012226 0.000104 -0.001137 75 0.122612 -0.017933 -0.021048 0.002533 -0.159736 -0.011845 76 0.247731 -0.055490 -0.014969 -0.065123 -0.375338 -0.016967 77 -0.067079 0.025599 0.018952 0.001107 0.101847 0.011113 78 0.072158 0.005732 -0.017932 -0.013944 -0.084197 0.006042 79 -0.265400 -0.052766 0.016329 -0.062475 0.395941 -0.008545 80 0.067120 0.024406 -0.017707 0.002080 -0.102139 0.008319 81 0.124815 -0.008133 -0.002397 -0.006508 -0.166974 -0.002958 82 -0.016369 -0.081124 -0.001009 -0.056204 0.022569 -0.015487 83 0.000127 0.021132 -0.000057 0.009881 -0.000564 0.003463 36 37 38 39 40 41 0 0.023687 0.010418 -0.010466 0.027792 0.137348 0.004570 1 0.001670 0.015339 0.011125 0.276226 -0.011124 -0.037526 2 0.004164 0.022847 0.015218 0.346665 0.001091 -0.036008 3 0.001906 0.000631 -0.001125 0.005840 0.005903 -0.000584 4 0.001386 0.003380 0.001613 0.068250 0.000484 -0.013549 5 -0.001284 -0.005626 -0.003440 -0.154323 -0.000864 0.019264 6 -0.078510 -0.004174 0.001680 -0.045215 -0.004744 0.005088 7 0.003405 -0.018817 -0.011881 -0.446432 -0.001490 0.046670 8 0.000142 -0.002188 -0.001433 -0.077305 -0.000339 0.009670 9 0.005223 -0.001122 -0.003046 -0.036201 -0.012503 -0.021945 10 -0.002761 0.000660 0.000917 0.009010 0.027105 0.016913 11 -0.016342 0.006621 0.013014 0.105451 -0.000711 -0.013328 12 0.007066 0.002751 0.000210 0.038990 -0.019603 0.022407 13 0.001555 -0.000714 0.000372 0.002764 -0.025729 0.009642 14 0.018071 0.013517 0.003108 0.104501 0.001869 -0.013021 15 0.000741 -0.000407 0.004836 0.004821 -0.021246 -0.042114 16 0.000550 -0.000737 -0.000962 -0.013777 -0.000392 0.024023 17 -0.016400 -0.003051 -0.017854 -0.018534 -0.007806 -0.004302 18 -0.010018 0.001486 0.008830 0.004477 -0.043418 -0.054412 19 -0.001195 -0.000619 0.000164 -0.009426 0.047826 0.056235 20 0.051958 -0.004993 -0.040718 -0.019296 -0.010262 -0.013312 21 0.014983 -0.000026 -0.020514 0.002441 0.085796 0.111177 22 0.000522 0.001635 0.001350 0.015292 0.086386 0.101882 23 -0.050478 0.011067 0.091817 0.027457 0.014905 0.018930 24 0.004975 0.001206 0.021441 0.002961 0.074028 0.089920 25 0.001601 0.000242 -0.003778 -0.001901 -0.080368 -0.091515 26 -0.038432 -0.006854 -0.078225 0.025413 0.019531 0.023350 27 -0.019663 -0.000089 -0.011904 0.025948 -0.057425 -0.071169 28 -0.001654 -0.002774 0.002955 -0.030711 -0.078844 -0.102277 29 0.086520 0.000542 0.042281 -0.081728 -0.009679 -0.009031 30 -0.020372 0.012779 -0.002580 -0.032799 -0.045590 0.044877 31 0.004365 -0.002048 -0.002793 -0.026215 0.100070 -0.103289 32 -0.086640 0.041353 -0.006604 -0.081231 0.011093 -0.008360 33 0.005473 -0.022683 0.003705 -0.002100 0.096841 -0.094003 34 -0.002065 -0.002378 0.000753 -0.000753 0.071189 -0.064595 35 0.037804 -0.077259 0.007961 0.026873 -0.026562 0.025450 36 0.014720 0.019756 -0.004203 0.000084 0.077569 -0.082354 37 -0.002770 0.002377 0.001707 0.015439 -0.112928 0.108904 38 0.048730 0.094945 -0.007474 0.024517 -0.013642 0.014304 39 -0.009672 -0.008456 -0.000037 -0.006265 -0.058007 0.058043 40 0.001885 0.002617 -0.000668 -0.008943 -0.042480 0.040180 41 -0.049671 -0.044290 0.003706 -0.017208 0.012534 -0.013065 42 -0.000595 -0.004883 0.001801 -0.007604 -0.026135 0.043823 43 -0.001582 -0.000705 -0.000444 -0.012738 0.001891 0.016421 44 0.015302 -0.016079 0.000227 -0.018943 0.008364 -0.003747 45 0.081948 -0.011233 -0.089904 -0.065205 -0.305344 -0.325359 46 -0.007456 0.000301 0.006898 -0.004218 0.075595 0.086332 47 -0.288448 0.039330 0.336507 0.145679 -0.086362 -0.099332 48 -0.067164 0.019646 0.148419 0.040021 0.010030 0.014697 49 0.015495 -0.002813 -0.031624 0.025893 0.268455 0.328180 50 0.304333 -0.071376 -0.631730 -0.174226 -0.011646 -0.005150 51 -0.044924 -0.010104 -0.109981 0.043460 0.024759 0.030791 52 0.015511 0.003718 0.030438 0.012901 -0.171170 -0.202570 53 0.195153 0.047451 0.530485 -0.086035 0.018577 0.018193 54 0.122808 0.003980 0.075239 -0.083946 -0.380838 -0.436439 55 -0.025765 -0.003521 -0.012551 -0.012790 -0.058831 -0.080547 56 -0.494860 -0.013959 -0.354790 0.432992 -0.087662 -0.105954 57 -0.067044 -0.156192 0.009796 -0.031473 -0.044073 0.041018 58 -0.007716 -0.008327 0.001240 0.029431 -0.294519 0.290151 59 -0.294880 -0.641996 0.056081 -0.159747 0.010888 -0.003115 60 0.078335 0.097144 -0.008730 0.058756 -0.346967 0.299036 61 -0.003286 -0.003310 -0.000140 -0.013782 -0.017162 0.020143 62 0.275852 0.346342 -0.029530 0.136717 0.095247 -0.089031 63 0.127173 -0.074920 0.008921 0.080362 -0.402489 0.369301 64 0.009509 -0.006568 -0.002091 -0.021813 0.147253 -0.147054 65 0.495317 -0.343138 0.049367 0.435744 0.093642 -0.090851 66 -0.047327 0.117448 -0.010977 -0.042650 0.065424 -0.063445 67 -0.009231 0.009829 -0.000640 0.020446 0.180128 -0.172875 68 -0.189756 0.514730 -0.053874 -0.093262 -0.013895 0.010012 69 -0.006531 -0.001824 0.003157 -0.000128 0.010336 0.003855 70 0.000476 -0.000213 -0.000207 -0.004577 -0.002970 0.033124 71 0.000197 -0.001000 -0.000564 0.001963 0.000139 -0.004782 72 0.000336 0.001841 -0.002098 0.000911 0.049609 -0.001394 73 0.000328 0.000645 0.000119 0.008168 -0.002475 -0.038830 74 0.000171 -0.000903 -0.000761 -0.001099 -0.000677 0.017495 75 0.009504 -0.003628 -0.006783 -0.000847 -0.046753 0.007286 76 0.009216 -0.004014 0.001223 0.006849 -0.159630 -0.064895 77 -0.009011 0.002784 0.007058 0.000106 0.040325 -0.010154 78 0.006800 0.006688 0.000947 0.001784 -0.012284 -0.021784 79 -0.010293 0.001409 -0.004139 0.007946 0.168183 -0.046056 80 0.007614 0.006552 0.001315 -0.000321 -0.039063 -0.014248 81 0.003816 -0.002889 0.003776 0.001015 -0.098611 -0.005423 82 0.000349 0.000894 -0.000544 0.010668 0.014075 -0.005349 83 -0.000127 -0.000638 -0.000695 -0.003122 0.000003 -0.001681 42 43 44 45 46 47 0 -0.010257 0.120407 -0.000131 -0.146649 -0.002186 -0.023232 1 -0.095781 -0.010584 -0.004237 0.014538 -0.018355 0.001169 2 -0.072389 0.000389 -0.005015 0.001140 -0.006363 -0.000279 3 -0.007716 -0.049230 0.000095 -0.005883 -0.000644 -0.005662 4 -0.065658 0.005442 -0.000524 0.000680 -0.014851 -0.000352 5 -0.007012 0.000172 0.003455 0.000041 0.002366 -0.000049 6 -0.001029 -0.195459 0.002576 -0.065068 0.003918 -0.067798 7 -0.000383 0.018972 0.006385 0.006597 0.017545 0.006979 8 -0.016419 0.001436 0.002055 0.000490 -0.000728 0.000316 9 0.019311 0.001451 -0.002065 0.019323 -0.013997 0.010866 10 0.053930 0.071845 -0.000981 0.015887 0.011039 0.005585 11 0.006478 0.014484 -0.002986 0.006449 -0.003023 0.006547 12 -0.008541 -0.012089 0.001595 0.015925 0.015509 0.009878 13 0.053892 -0.072270 -0.000790 -0.019641 0.009486 -0.006846 14 0.005476 -0.013836 -0.002733 -0.006416 -0.002405 -0.006362 15 -0.082813 0.013638 0.000872 -0.087990 0.042725 0.005796 16 0.152021 0.065766 0.001957 0.054914 -0.030976 0.026227 17 -0.017915 -0.002164 -0.001267 -0.029797 0.006497 -0.001184 18 0.013438 0.022961 0.002270 0.001086 0.023933 0.013687 19 -0.130984 -0.116094 -0.006525 0.003438 -0.025544 -0.017911 20 0.004906 0.007925 0.002183 0.000461 0.007241 0.002972 21 0.032386 -0.013237 -0.001305 0.031964 -0.017407 -0.015770 22 0.012952 0.018558 0.007056 -0.010907 -0.008730 0.029019 23 0.006891 -0.003247 -0.000076 0.007583 -0.003853 -0.003629 24 -0.042988 0.004728 0.005399 -0.029178 0.032270 -0.021429 25 0.089370 0.061925 0.001720 0.017535 0.029297 -0.014321 26 -0.011241 0.000522 0.001181 -0.007321 0.007148 -0.004636 27 0.007706 -0.025828 -0.009488 0.026292 -0.042609 0.008547 28 -0.137325 -0.091512 -0.006266 -0.018471 0.003102 -0.018493 29 0.005340 -0.005272 -0.002658 0.007094 -0.009890 0.002038 30 -0.033855 -0.006393 0.007663 0.029163 0.041481 0.014522 31 -0.128386 0.096827 -0.008620 0.013486 -0.006905 0.016095 32 0.007296 0.003772 -0.002698 -0.007566 -0.010179 -0.003084 33 0.058558 -0.008307 -0.004306 -0.032317 -0.025384 -0.019458 34 0.077497 -0.062637 0.003422 -0.012930 0.034212 0.019866 35 -0.013968 0.001174 0.001165 0.008344 0.006490 0.004419 36 -0.028864 -0.015739 0.002192 0.034090 0.017537 -0.018082 37 0.017354 -0.015964 0.006514 0.005655 -0.010166 -0.025618 38 0.009344 0.001957 -0.000027 -0.008549 -0.003714 0.003913 39 -0.036689 0.044731 -0.003854 0.000486 -0.029764 0.013679 40 -0.122686 0.111736 -0.006637 -0.002564 -0.022310 0.013293 41 0.005191 -0.009088 0.002211 -0.000084 0.007967 -0.002524 42 0.109414 -0.002685 0.001189 -0.097953 -0.048744 -0.004125 43 0.129645 -0.069547 0.003043 -0.037889 -0.020237 -0.027696 44 -0.018511 0.003064 -0.001403 0.030248 0.006987 0.001973 45 0.282580 0.184996 0.040293 0.070206 0.002205 0.242124 46 -0.155775 -0.135792 -0.011415 0.002124 -0.026489 -0.039441 47 0.100691 0.069352 0.012744 0.038586 -0.004414 0.073855 48 -0.008254 -0.108063 -0.026939 0.116461 0.016844 -0.207217 49 0.086965 0.206826 0.060809 -0.183077 -0.086534 0.429708 50 -0.005818 -0.037113 -0.008705 0.031269 0.010709 -0.072531 51 0.159405 0.269924 0.019694 -0.041574 0.319279 -0.222196 52 0.384327 0.450192 0.021792 0.002443 0.450476 -0.309546 53 0.009430 0.036730 0.003119 -0.006544 0.045365 -0.031835 54 0.069759 -0.187298 -0.052287 0.168912 -0.414699 0.204117 55 -0.145667 -0.081921 -0.003257 -0.029888 0.032944 -0.034745 56 0.036171 -0.028703 -0.006509 0.039085 -0.097104 0.049452 57 0.016732 -0.142087 0.035997 0.153236 -0.013073 -0.272287 58 0.074962 -0.181692 0.052458 0.163216 -0.055506 -0.369870 59 -0.014682 0.045092 -0.009432 -0.033723 0.004602 0.074438 60 -0.297977 0.210317 -0.044108 0.068636 -0.022817 0.232547 61 -0.095800 0.099379 -0.003784 -0.015020 -0.026168 -0.008884 62 0.100126 -0.072111 0.015360 -0.038304 0.000796 -0.069579 63 -0.102678 -0.160248 0.048917 0.171433 0.402594 0.229996 64 -0.123372 0.117539 -0.013637 -0.002781 -0.048118 -0.007873 65 0.042002 0.026669 -0.005526 -0.041199 -0.098603 -0.057552 66 -0.077988 0.178801 -0.015799 -0.038451 -0.220167 -0.168769 67 0.391836 -0.494382 0.028436 -0.003952 0.484924 0.366995 68 0.006142 -0.032338 0.002476 0.005659 0.040198 0.031814 69 0.017632 0.026661 -0.000860 -0.029895 -0.005890 0.010510 70 0.178189 -0.004996 -0.008123 0.003157 -0.055274 -0.003609 71 -0.029143 0.000485 0.077534 0.000412 -0.000883 -0.000128 72 -0.017021 0.002451 -0.001315 0.141669 0.004891 0.001834 73 -0.185420 0.001829 -0.007031 -0.014303 0.044710 0.001740 74 0.026464 -0.000844 -0.145494 -0.001226 0.005564 0.000314 75 -0.040997 -0.016076 -0.060233 -0.191692 0.011129 -0.013197 76 -0.217994 -0.020882 0.409302 -0.502162 0.014058 -0.019338 77 0.044370 0.015098 0.218559 0.179136 -0.026282 0.009746 78 -0.004003 -0.011450 0.145176 -0.089481 -0.008433 -0.010583 79 -0.210771 0.031881 0.393087 0.531008 0.017158 0.022529 80 0.040397 -0.015044 0.215792 -0.175306 -0.026057 -0.012615 81 -0.019702 0.004664 -0.068626 -0.316753 0.009658 -0.001426 82 -0.178554 -0.000461 -0.660274 0.033982 0.105958 0.005452 83 0.030822 0.000283 0.264875 0.002775 -0.034749 -0.001900 48 49 50 51 52 53 0 -0.003390 0.765052 0.339131 -0.014610 0.093347 -0.003022 1 -0.017987 -0.075081 -0.033146 -0.190495 -0.009186 -0.018940 2 -0.013127 -0.005253 -0.002634 -0.098953 -0.000401 -0.007483 3 -0.001060 0.003186 0.029225 -0.016834 -0.099431 -0.000773 4 -0.010506 -0.000217 -0.002535 -0.168096 0.009451 -0.015399 5 0.004307 0.000011 0.000150 -0.072642 0.000250 0.008107 6 0.002355 -0.489299 0.612063 -0.009627 0.647266 0.001224 7 0.011506 0.047682 -0.060396 -0.108608 -0.064824 0.034619 8 0.001016 0.003768 -0.004281 -0.072718 -0.005202 0.001390 9 -0.003651 -0.059866 -0.096664 0.221383 -0.019478 -0.048312 10 -0.001226 0.010980 -0.065453 0.122491 0.059977 0.022023 11 -0.001286 0.029486 -0.051464 0.070682 -0.040610 -0.011504 12 0.003590 -0.061360 -0.080079 -0.192889 -0.030392 0.051540 13 -0.001661 0.000465 0.082644 0.164694 -0.053820 0.013200 14 -0.001040 -0.028210 0.051690 0.072818 0.041971 -0.012435 15 0.040335 -0.002000 -0.031142 0.069023 0.028229 0.131336 16 -0.009226 -0.016495 -0.050941 0.032604 0.057483 0.018103 17 0.005937 -0.006574 -0.002839 0.002973 0.009852 0.023744 18 0.040577 0.001197 0.044732 -0.025695 -0.020177 0.033365 19 -0.024787 0.013272 0.043495 -0.081643 -0.021379 -0.025702 20 0.009786 -0.001602 0.008321 -0.001955 -0.003352 0.008610 21 -0.035850 -0.000939 -0.010066 -0.005211 0.003744 -0.032199 22 0.029544 -0.002878 0.005030 0.013824 -0.015229 -0.033129 23 -0.008171 0.000765 -0.002219 -0.001518 0.000441 -0.006105 24 -0.001953 0.008053 0.037710 -0.090269 0.007075 0.007898 25 -0.003775 -0.014104 -0.007123 0.017033 -0.013297 -0.024649 26 -0.000050 0.002151 0.010443 -0.022082 0.003191 0.002572 27 -0.019512 0.020508 -0.030406 0.053919 -0.000836 -0.028990 28 -0.009026 -0.017956 0.000222 0.010032 -0.034821 0.002029 29 -0.004254 -0.000771 -0.002353 0.006733 0.006551 -0.006293 30 0.016956 0.023525 -0.029556 -0.051423 0.005248 0.027846 31 -0.013846 0.013497 0.005550 0.019754 0.034154 -0.003466 32 -0.004154 -0.000079 0.002182 0.006289 -0.007171 -0.006023 33 0.001797 0.010732 0.037876 0.092164 0.009749 -0.012213 34 -0.004806 0.012482 -0.000811 -0.001143 0.011567 -0.023139 35 0.000274 -0.002325 -0.010552 -0.022595 -0.003361 0.002880 36 0.041327 -0.000351 -0.010024 0.007980 0.006213 0.026259 37 0.023875 0.003129 -0.003081 0.012390 0.014520 -0.037949 38 -0.009134 -0.000619 0.002269 -0.001523 -0.000700 -0.006024 39 -0.045753 -0.001440 0.034531 0.009497 -0.015376 -0.039065 40 -0.017110 -0.013592 -0.050826 -0.085840 0.024560 -0.018422 41 0.010633 0.001677 -0.007834 -0.001326 0.003145 0.009513 42 -0.040357 0.001568 -0.021612 -0.061751 0.016984 -0.125269 43 -0.001008 0.016860 0.055474 0.046704 -0.061860 0.041368 44 0.005863 0.006546 0.002379 0.002608 -0.009364 0.023099 45 0.348167 -0.069626 0.383537 -0.354153 -0.311573 -0.488463 46 -0.055228 0.020287 0.017342 -0.059477 0.002730 0.015942 47 0.095846 -0.005441 0.098587 -0.087458 -0.087398 -0.119575 48 -0.257829 0.034996 -0.054657 -0.017047 -0.003060 -0.154874 49 0.490251 -0.072162 0.102662 0.026965 -0.003623 0.213790 50 -0.085957 0.003413 -0.017017 -0.008359 0.002565 -0.045109 51 -0.070755 0.013612 0.138350 -0.235150 0.029440 0.103587 52 -0.105388 -0.005884 0.132460 -0.181488 0.014544 0.116992 53 -0.009416 0.009196 0.016552 -0.036489 0.003990 0.018890 54 -0.034117 0.240659 -0.003296 -0.333421 0.386319 0.315167 55 -0.008484 -0.039663 -0.008210 0.053644 -0.071403 -0.027925 56 -0.010691 0.073697 -0.021393 -0.063828 0.070169 0.071512 57 0.356818 0.048560 -0.068716 0.023723 -0.004682 0.193072 58 0.448208 0.065461 -0.085493 0.025781 0.001513 0.180733 59 -0.095721 -0.005350 0.016722 -0.011098 -0.001667 -0.048348 60 -0.366284 -0.074015 0.370411 0.342205 -0.303564 0.479100 61 0.013466 -0.006987 -0.090111 -0.127815 0.056733 -0.077226 62 0.098987 0.005681 -0.095580 -0.085209 0.085889 -0.118417 63 0.024938 0.244468 -0.006458 0.326362 0.393135 -0.310540 64 -0.015547 -0.007767 0.009596 -0.010266 -0.004039 0.032649 65 -0.009368 -0.075037 0.023711 -0.063323 -0.073450 0.072233 66 0.054851 0.014474 0.109700 0.198134 0.026209 -0.079231 67 -0.129424 0.003146 -0.155522 -0.226847 -0.019773 0.134181 68 -0.010496 -0.009920 -0.015827 -0.036867 -0.004791 0.018593 69 -0.004118 -0.003240 -0.033867 -0.007258 0.022306 0.007796 70 -0.043507 0.000685 0.003168 -0.071381 -0.002791 0.071903 71 -0.005541 -0.000014 -0.000046 0.013218 -0.000024 -0.016849 72 0.002827 -0.000769 0.026050 0.003340 -0.002843 -0.006956 73 0.036024 -0.000158 -0.002553 0.030931 0.000719 -0.067254 74 0.007281 -0.000065 0.000120 -0.001637 -0.000009 0.007416 75 -0.003464 0.003608 -0.051878 0.034366 0.021701 0.073540 76 -0.017527 0.007069 -0.103470 0.073805 0.027748 0.099139 77 -0.019667 -0.002341 0.048275 -0.022953 -0.016822 -0.015971 78 0.001478 0.002592 -0.032706 -0.020070 0.017115 -0.052180 79 -0.025194 -0.007930 0.111321 0.079787 -0.032273 0.107441 80 -0.016051 0.002924 -0.049718 -0.023908 0.017429 -0.015924 81 0.013121 0.000518 -0.080134 0.002455 0.024494 -0.000626 82 0.105702 -0.000670 0.010599 0.043376 -0.002650 0.005246 83 -0.038922 0.000193 -0.000276 -0.011301 0.000085 -0.025189 54 55 56 57 58 59 0 0.451592 -0.019305 0.336201 0.000558 0.486674 -0.028088 1 -0.045515 -0.063292 -0.032745 0.055619 -0.046904 -0.242971 2 -0.003376 -0.017875 -0.001639 0.038626 -0.001881 -0.649688 3 -0.253559 0.000822 -0.097910 0.004291 -0.091461 0.007438 4 0.023694 -0.060732 0.009418 0.034205 0.008976 0.075189 5 0.002104 0.006911 0.000711 -0.019884 0.000530 0.039429 6 0.306895 -0.003833 0.206023 -0.011864 0.030969 -0.065790 7 -0.027879 0.092607 -0.019268 -0.161923 -0.002285 -0.673375 8 -0.002595 -0.015025 -0.001709 0.011550 -0.000395 0.112164 9 0.097015 -0.044524 0.032055 0.094112 0.080668 -0.003098 10 0.114718 0.136859 -0.018617 -0.210243 -0.156372 -0.004039 11 0.016725 -0.015730 0.004808 0.039378 0.037965 0.004220 12 0.078362 0.065794 0.036667 -0.135254 0.108267 0.002756 13 -0.125531 0.130514 0.013446 -0.190930 0.136311 -0.004238 14 -0.018367 -0.017113 -0.005713 0.043478 -0.040011 0.004105 15 0.039763 -0.079700 -0.056193 0.144057 0.160922 -0.005685 16 -0.153474 0.078433 0.045557 0.231264 0.091248 0.005084 17 0.014023 -0.025732 -0.012967 0.007701 0.028237 -0.002750 18 0.071870 -0.018497 -0.087296 -0.225891 -0.090237 0.012539 19 -0.021194 -0.001744 -0.008126 0.006353 -0.001461 0.000392 20 0.016253 -0.002849 -0.019182 -0.047071 -0.019248 0.002805 21 -0.052966 0.051030 0.011959 0.089127 0.027569 0.000271 22 0.061389 -0.002353 0.023830 -0.210028 -0.145568 -0.002306 23 -0.014806 0.011650 0.002216 0.029194 0.011569 0.000110 24 -0.066116 -0.001425 0.033146 0.134401 0.060405 -0.009599 25 -0.025726 -0.044205 0.056836 0.210914 0.137314 -0.008192 26 -0.012168 0.001590 0.005341 0.019005 0.006554 -0.001295 27 0.122747 -0.039175 0.014823 -0.216127 -0.095865 0.006238 28 0.010780 -0.054092 -0.029249 0.008119 0.029289 0.006356 29 0.031056 -0.007262 0.004715 -0.052529 -0.025759 0.001354 30 0.119936 0.023424 0.020045 0.214772 -0.096353 -0.004969 31 -0.037093 -0.059267 0.024967 -0.032215 -0.011647 0.007312 32 -0.032503 -0.005329 -0.005012 -0.055640 0.026560 0.001328 33 -0.060420 -0.004991 0.021042 -0.091262 0.031209 0.007783 34 0.035352 -0.043847 -0.062489 0.234537 -0.143016 -0.010152 35 0.011975 0.001857 -0.004480 0.015357 -0.003779 -0.001173 36 -0.065768 -0.047913 0.007604 -0.129035 0.053032 -0.000411 37 -0.050747 0.009152 -0.024971 -0.193151 0.136334 -0.001785 38 0.016556 0.011274 -0.002085 0.033942 -0.013970 0.000078 39 0.074269 0.015872 -0.084632 0.225142 -0.084980 -0.012510 40 0.006451 -0.005814 0.024907 -0.037785 0.018483 0.002848 41 -0.016298 -0.002747 0.019330 -0.047339 0.018136 0.002842 42 0.070968 0.090149 -0.062886 -0.101248 0.140119 0.006872 43 0.146419 0.055961 -0.034074 0.257114 -0.117822 0.003434 44 -0.015915 -0.025043 0.012941 0.007480 -0.027682 -0.002852 45 0.018721 -0.067242 0.314013 0.075651 -0.082108 -0.046438 46 -0.019454 0.004576 -0.044593 -0.026796 -0.007059 0.006049 47 0.008442 -0.021258 0.074657 -0.001902 -0.021067 -0.008236 48 -0.000653 0.032497 0.161810 -0.054521 -0.120908 -0.015820 49 -0.058307 0.049570 -0.283636 0.080938 0.145841 0.031610 50 -0.004067 0.005746 0.048342 -0.006784 -0.029551 -0.007246 51 -0.125662 0.170468 -0.165955 -0.130943 -0.123515 0.014946 52 -0.103594 0.198472 -0.240564 -0.179681 -0.122771 0.029829 53 -0.019993 0.030354 -0.025505 -0.023536 -0.017208 0.002537 54 -0.344630 0.543634 -0.177850 0.076122 -0.148294 -0.005621 55 0.054949 -0.107679 -0.017886 -0.017435 0.035578 0.008868 56 -0.101406 0.130568 -0.043489 0.033044 -0.030493 -0.006845 57 0.015007 -0.024408 0.210542 0.078029 -0.149972 0.020834 58 0.066658 0.050522 0.245596 0.081076 -0.125196 0.027210 59 0.001928 0.004580 -0.052202 -0.011954 0.033871 -0.007624 60 0.030454 0.062743 0.317547 -0.075811 -0.084504 0.046434 61 0.013809 -0.009158 -0.016172 -0.013607 0.023312 -0.002874 62 -0.013390 -0.019600 -0.074824 -0.009168 0.026148 -0.008156 63 -0.378196 -0.535074 -0.175042 -0.073037 -0.155750 0.006186 64 0.013027 -0.002269 0.051201 -0.000840 -0.007284 0.007495 65 0.115405 0.130366 0.044154 0.039659 0.030097 -0.006924 66 -0.112866 -0.124096 -0.118847 0.095916 -0.097531 -0.009322 67 0.143037 0.218534 0.268341 -0.197442 0.138863 0.032115 68 0.022137 0.027627 0.023605 -0.019195 0.014384 0.002159 69 -0.157528 -0.024524 0.138904 -0.008161 -0.179355 -0.000681 70 0.008422 -0.276522 -0.014410 -0.101558 0.015858 -0.004092 71 0.001111 0.051634 0.000303 0.016619 0.000252 0.000567 72 0.045919 0.015165 -0.054332 0.007191 0.087309 0.002167 73 -0.001168 0.154049 0.006130 0.077902 -0.008333 0.021759 74 0.000261 -0.007218 -0.000079 -0.006878 -0.000239 -0.000184 75 -0.053039 -0.028842 0.038077 -0.119527 -0.061514 -0.018375 76 -0.049400 -0.049926 0.015676 -0.178450 -0.022833 -0.083491 77 0.104154 -0.060909 -0.119938 0.027906 0.196999 -0.034332 78 -0.048447 0.017945 0.037278 0.082329 -0.057178 0.000981 79 0.060974 -0.051425 -0.024025 -0.194265 0.033902 -0.082335 80 -0.111062 -0.057123 0.118559 0.030521 -0.191640 -0.032820 81 -0.215719 0.006098 0.254485 0.000418 -0.406813 -0.007154 82 0.026859 0.021702 -0.030152 -0.052958 0.049411 -0.093504 83 0.001537 0.047550 -0.000706 0.063124 0.000765 0.064972 60 61 62 63 64 65 0 -0.009989 0.001440 0.117337 0.009686 -0.242853 -0.115593 1 -0.060674 0.014225 -0.012530 0.059295 0.024291 0.011498 2 -0.145859 0.026689 -0.002781 0.090005 0.002578 0.000730 3 0.001941 0.000092 -0.040720 -0.000144 0.075755 -0.039218 4 0.009162 0.002376 0.003843 0.014239 -0.007376 0.004190 5 0.009155 0.000050 0.000307 -0.017539 -0.000724 0.000380 6 -0.013782 0.001745 0.012222 0.004391 -0.067746 -0.082864 7 -0.139863 0.024897 -0.003101 0.030424 0.007380 0.007946 8 0.023809 -0.002525 0.000136 -0.013693 0.000311 0.000782 9 -0.008641 -0.003011 0.042222 0.095493 -0.067918 0.093200 10 0.015774 -0.009871 -0.023084 -0.072200 0.054662 0.087970 11 -0.000840 -0.001374 0.013415 0.024777 -0.020270 0.023354 12 0.009368 0.001897 0.045262 -0.103828 -0.078416 0.075859 13 0.012974 -0.010451 0.015723 -0.051739 -0.041138 -0.105538 14 -0.000414 -0.001648 -0.013842 0.025426 0.021811 -0.023895 15 -0.004712 -0.008520 -0.017442 -0.101822 0.113628 0.044038 16 0.011574 0.010082 -0.006242 -0.017329 -0.023283 -0.112907 17 -0.001798 -0.001410 -0.005298 -0.016763 0.026206 0.014597 18 -0.029313 0.002892 0.008495 0.003754 -0.011185 -0.146173 19 -0.002459 -0.001496 0.023484 0.074104 -0.043725 0.036127 20 -0.006877 0.000067 0.001418 -0.001920 -0.001493 -0.034591 21 0.007115 -0.001360 0.030487 0.099600 -0.063641 0.076539 22 0.006906 -0.004585 -0.045306 -0.100828 0.057746 0.012925 23 0.001393 -0.000556 0.008518 0.026070 -0.017046 0.016856 24 0.016360 0.004235 -0.035019 -0.107923 0.087075 0.003213 25 0.010413 0.012085 -0.011937 -0.061589 0.044878 -0.064096 26 0.003324 0.000598 -0.007346 -0.021613 0.017524 0.003193 27 -0.010052 0.001346 -0.002219 0.001379 -0.030297 -0.115106 28 -0.014448 -0.002863 0.027630 0.077135 -0.048948 0.023982 29 -0.001644 0.000332 -0.002093 -0.003860 -0.004095 -0.028243 30 0.007696 -0.003355 -0.006001 0.011503 -0.021373 -0.118368 31 -0.014920 -0.002740 -0.027027 0.074920 0.055630 -0.002354 32 -0.001721 0.000784 0.002137 -0.004431 0.003885 0.029803 33 -0.012838 -0.001632 -0.032563 0.093120 0.079439 0.014219 34 0.013187 0.012722 0.017943 -0.079779 -0.062948 0.063977 35 0.002952 0.000343 0.007542 -0.021210 -0.017969 -0.004151 36 -0.007155 0.001397 0.037489 -0.113973 -0.075421 0.074796 37 0.005904 -0.003960 0.039065 -0.079183 -0.046113 -0.026520 38 0.001665 -0.000637 -0.009151 0.027330 0.018734 -0.017024 39 0.027830 -0.004319 0.006372 0.007727 -0.003359 -0.152506 40 -0.007145 -0.001217 -0.025018 0.072756 0.046664 -0.008587 41 -0.006775 0.000419 -0.001535 -0.002360 0.001055 0.035451 42 0.006184 0.012076 -0.016916 0.094241 0.117521 0.065466 43 0.010008 0.008442 0.009189 -0.036908 -0.000353 0.104973 44 -0.001711 -0.001833 0.005463 -0.016113 -0.026685 -0.015863 45 0.115855 0.026476 -0.069999 -0.066577 0.078761 0.413540 46 -0.016418 -0.003302 0.035439 0.095459 -0.062676 -0.013696 47 0.034199 0.031852 -0.014371 -0.014282 0.023923 0.093982 48 0.042859 -0.002266 -0.070393 -0.144069 0.085354 0.102691 49 -0.064884 -0.003310 0.167220 0.423187 -0.265938 -0.009822 50 0.011888 -0.001945 -0.022655 -0.048920 0.031458 0.023788 51 -0.011669 -0.017302 0.050418 0.175596 -0.091966 0.180880 52 -0.035070 -0.018508 0.121625 0.373730 -0.233893 0.181207 53 -0.000993 -0.001335 0.005729 0.019579 -0.008678 0.031296 54 0.032134 -0.025760 -0.002032 0.020026 0.043338 0.359517 55 -0.019607 -0.001329 0.032908 0.091391 -0.064157 -0.007896 56 0.007249 -0.005087 -0.000612 0.005090 0.012469 0.087199 57 -0.048469 0.000779 -0.102840 0.220360 0.139205 0.100833 58 -0.048023 -0.005330 -0.152192 0.384292 0.253931 -0.014828 59 0.011523 -0.001611 0.026587 -0.056593 -0.037858 -0.023722 60 -0.113633 -0.028559 -0.079997 0.087707 0.095081 0.412964 61 0.007032 0.002193 -0.021131 0.079393 0.047465 -0.067661 62 0.033767 0.030702 0.013920 -0.016451 -0.027121 -0.093764 63 -0.034057 0.028098 -0.013125 0.001188 0.056275 0.357197 64 -0.011727 -0.007033 -0.031548 0.091852 0.056547 -0.063123 65 0.007790 -0.005990 0.002385 0.002956 -0.014191 -0.091528 66 0.004131 0.014796 0.025209 -0.100207 -0.048470 0.146622 67 -0.031617 -0.023696 -0.127666 0.394171 0.255840 -0.220206 68 -0.000346 -0.001405 -0.004014 0.014522 0.005500 -0.030257 69 -0.002025 -0.002095 -0.023701 0.003661 -0.135940 -0.019698 70 -0.036870 -0.006144 0.002156 0.017571 0.013546 0.000853 71 0.005603 0.015915 -0.000020 0.002369 -0.000160 0.000056 72 -0.009567 -0.000125 -0.040956 -0.003208 -0.003945 -0.001570 73 -0.102647 -0.001793 0.001528 -0.034471 -0.000421 0.000547 74 0.012493 0.049256 -0.000388 0.006448 -0.000330 -0.000424 75 0.186777 0.406747 0.000538 0.063161 -0.030210 -0.013013 76 0.492531 0.104088 -0.371482 0.128279 -0.354125 0.046335 77 0.084749 -0.513707 -0.271063 0.009944 -0.167026 0.038131 78 -0.085642 -0.383159 0.093002 -0.037959 0.055757 -0.016345 79 0.500198 0.204619 0.381505 0.126928 0.354613 -0.046923 80 0.074446 -0.493948 0.295697 0.003854 0.184427 -0.029843 81 0.032560 -0.013143 0.625296 0.002764 0.412078 -0.075949 82 0.485200 -0.282343 -0.046509 0.109269 -0.032049 0.010275 83 -0.329740 0.188181 -0.018509 -0.079502 -0.010733 -0.000911 66 67 68 69 70 71 0 0.008571 0.199634 0.049449 0.178796 -0.003256 0.012446 1 0.067935 -0.018473 -0.102832 0.010588 -0.027270 0.132042 2 0.085623 0.000187 -0.128037 0.034984 -0.034277 -0.081014 3 0.003844 -0.018629 -0.030232 -0.072699 -0.000342 -0.002502 4 0.037143 0.002302 -0.047915 0.022011 -0.006604 -0.020121 5 0.012364 0.000282 -0.004367 0.002074 0.018911 -0.073856 6 0.008311 0.044486 -0.014522 -0.019593 0.002406 0.018505 7 0.080193 -0.003048 -0.067788 0.021681 0.031681 0.113242 8 0.000949 -0.000450 0.007299 -0.001777 0.000092 0.977990 9 -0.093416 0.004020 0.096481 0.181410 -0.201844 -0.001116 10 -0.060501 -0.192470 0.199160 -0.134170 0.103971 -0.000241 11 -0.025828 0.010481 0.024023 0.053285 -0.053285 -0.000725 12 0.078747 0.042127 0.080556 0.198707 0.216350 0.001031 13 -0.076166 0.184426 0.236332 -0.033329 0.062290 -0.000445 14 -0.026011 -0.012932 -0.016201 -0.059182 -0.056092 -0.000719 15 -0.091173 0.123866 -0.135096 -0.097964 0.171378 -0.000021 16 0.112961 0.195561 -0.268538 0.062133 -0.019669 0.000706 17 -0.023904 0.019943 -0.014691 -0.028268 0.033582 0.000024 18 0.132948 -0.063130 0.112800 0.194030 -0.236005 -0.000029 19 -0.003850 -0.108179 0.092451 -0.080488 0.052921 -0.000139 20 0.031113 -0.011276 0.022087 0.048254 -0.056224 -0.000063 21 -0.037259 -0.023573 -0.022015 -0.137374 0.135637 -0.000108 22 -0.083687 0.243281 -0.173779 0.180502 -0.124721 0.000205 23 -0.005356 -0.014568 0.000916 -0.038509 0.036960 -0.000053 24 -0.001602 -0.106548 0.151129 0.090002 -0.117718 -0.000463 25 0.102649 -0.250048 0.222830 -0.062420 0.004627 -0.000325 26 -0.004709 -0.012684 0.023975 0.023508 -0.027272 -0.000143 27 0.114241 0.046000 -0.169709 -0.230237 0.256481 0.000852 28 -0.038876 0.107582 -0.083945 0.064947 -0.043345 0.000079 29 0.028878 0.004963 -0.035642 -0.057876 0.063001 0.000203 30 -0.116976 0.022008 -0.024220 -0.277445 -0.258436 -0.000824 31 -0.016325 -0.113363 -0.107858 0.044912 0.006830 0.000233 32 0.029842 -0.002926 0.008580 0.069589 0.065737 0.000213 33 0.019713 -0.056782 -0.026514 0.139425 0.115641 0.000385 34 0.098728 0.264406 0.234368 -0.095741 -0.018447 -0.000397 35 -0.006402 0.008290 0.001354 -0.032028 -0.028032 -0.000137 36 0.021754 -0.067837 -0.113102 -0.132617 -0.154198 0.000136 37 -0.086278 -0.232870 -0.239672 -0.031074 -0.094886 0.000181 38 -0.003846 0.019285 0.029533 0.031837 0.038427 -0.000051 39 -0.129549 -0.041790 0.048781 0.218642 0.238890 0.000005 40 0.020454 0.117515 0.119844 -0.025762 0.006082 -0.000139 41 0.030511 0.009508 -0.013221 -0.051349 -0.056013 -0.000059 42 0.108869 0.084245 0.001754 -0.133190 -0.171414 0.000152 43 0.092551 -0.211634 -0.265145 0.119376 0.014568 0.000692 44 -0.024124 -0.018233 0.007002 0.030403 0.033354 0.000025 45 -0.397664 0.120162 -0.108838 -0.210757 0.268150 -0.000089 46 0.047644 -0.136374 0.124050 -0.048485 0.005849 0.000376 47 -0.095523 0.039368 -0.032166 -0.047545 0.058449 -0.000102 48 -0.146829 0.201084 -0.161344 0.066045 -0.010132 0.000941 49 0.110468 -0.193284 0.087950 -0.249355 0.196843 0.000556 50 -0.036360 0.044890 -0.029143 0.026491 -0.015658 0.000306 51 -0.186373 0.209671 -0.144551 0.101406 -0.059458 -0.000232 52 -0.147285 0.202014 -0.215003 -0.071006 0.114016 -0.000125 53 -0.032859 0.038009 -0.024703 0.025365 -0.017103 0.000115 54 -0.327556 0.002147 0.181677 0.286866 -0.294849 -0.000965 55 -0.009258 0.119323 -0.119557 0.024791 -0.001221 -0.003428 56 -0.078680 -0.007588 0.054303 0.070385 -0.075397 -0.000198 57 0.159323 0.231445 0.214973 -0.000028 0.046822 -0.000804 58 0.075485 0.149812 0.189961 0.162306 0.189461 0.000722 59 -0.037819 -0.050479 -0.047160 -0.008514 -0.018896 0.000299 60 0.391997 0.147079 -0.009269 -0.231839 -0.258223 0.000157 61 -0.029953 0.109515 0.138390 0.018078 0.055531 0.000357 62 -0.092632 -0.039995 0.000891 0.053814 0.055051 -0.000102 63 0.313141 -0.014346 0.009290 0.335521 0.287880 0.000292 64 -0.071269 -0.117554 -0.118886 -0.022241 -0.057726 -0.003379 65 -0.080063 0.006962 0.000014 -0.092714 -0.080171 -0.000129 66 0.153294 0.169524 0.157361 0.039513 0.079661 0.000148 67 -0.180291 -0.239729 -0.171074 0.167412 0.098349 -0.000179 68 -0.030888 -0.034154 -0.033604 -0.011429 -0.019400 0.000135 69 -0.009813 -0.065949 0.016454 0.018305 0.000499 -0.000053 70 -0.107765 0.005357 0.102016 -0.032233 0.003157 -0.000497 71 0.014998 0.000043 -0.009692 0.002992 0.002390 0.000046 72 0.000539 0.020252 -0.003696 -0.008686 0.001759 -0.000094 73 0.007731 -0.001798 -0.007179 0.003178 0.018079 -0.000694 74 -0.002490 -0.000050 -0.004274 0.001174 -0.004576 -0.000572 75 -0.025548 -0.013663 -0.007128 0.007868 -0.020357 -0.004663 76 0.066827 -0.091402 -0.012481 0.033899 -0.054067 0.001678 77 0.081657 -0.001878 -0.008394 -0.002063 -0.025319 -0.003379 78 0.040757 0.007000 0.003663 -0.001682 0.008282 0.005030 79 0.063739 0.090463 -0.031983 -0.021193 -0.058314 0.000755 80 0.083834 0.004925 -0.007077 0.005773 -0.026500 -0.003607 81 0.017681 0.038437 -0.005195 0.003770 -0.008344 0.000894 82 0.153832 -0.001828 -0.057281 0.015403 -0.080594 0.007417 83 -0.095249 -0.001367 0.036016 -0.009892 0.064864 0.013598 72 73 74 75 76 77 0 -0.000034 0.085410 -0.000208 -0.000135 0.000785 -0.003828 1 -0.000357 0.898624 -0.002271 -0.000084 -0.016641 -0.018882 2 -0.000161 -0.398472 0.000980 0.000037 0.006267 0.007353 3 -0.000028 -0.006923 0.000023 0.000017 0.000119 0.000139 4 -0.000218 -0.073733 0.000225 0.000012 0.001245 0.001457 5 -0.001274 0.043127 0.000018 -0.000002 -0.000544 -0.000628 6 0.000329 -0.004353 -0.000008 -0.000049 0.000765 -0.000739 7 0.002149 -0.033309 -0.000046 0.000005 -0.000196 -0.000041 8 0.017285 -0.131041 -0.001432 -0.000086 -0.000627 -0.000761 9 -0.000257 0.000888 0.000065 -0.000093 -0.000077 0.002888 10 0.000407 -0.000249 -0.000065 0.000051 -0.000116 -0.000512 11 -0.000124 0.000630 0.000062 0.000021 -0.000006 0.000708 12 0.000333 -0.000925 -0.000054 -0.000105 -0.002931 -0.000248 13 0.000354 -0.000090 -0.000036 -0.000028 0.000073 -0.000125 14 -0.000126 0.000646 0.000062 -0.000016 0.000728 0.000068 15 0.001477 0.000041 -0.000556 0.000090 -0.000184 0.000082 16 -0.000930 0.000455 0.000201 0.000752 0.000128 -0.000793 17 0.000439 0.000182 -0.000148 0.000390 -0.000032 0.000033 18 -0.000383 0.000141 0.000255 -0.000590 0.000044 0.000126 19 -0.000872 -0.000109 0.003245 -0.006243 -0.000142 0.002657 20 0.000006 0.000037 -0.000092 0.000022 0.000003 0.000017 21 -0.000031 -0.000123 -0.000224 0.001708 0.000535 -0.008139 22 -0.000220 0.000102 -0.000046 0.000954 0.000304 -0.004330 23 0.000025 -0.000066 0.000017 0.000342 0.000108 -0.001684 24 -0.000023 -0.000162 -0.000092 -0.000017 -0.000772 0.016752 25 0.000069 -0.000127 -0.000070 0.000054 0.000673 -0.014447 26 -0.000001 -0.000112 0.000009 -0.000022 -0.000199 0.004468 27 0.000148 0.000496 0.000018 -0.000017 -0.000351 0.006437 28 0.000141 0.001844 -0.000114 0.000082 -0.004252 0.081454 29 -0.000007 -0.000175 0.000016 -0.000035 0.000104 -0.001840 30 -0.000118 -0.000145 -0.000038 -0.000055 0.009044 0.000488 31 0.000175 0.001827 -0.000095 -0.000210 0.081137 0.004209 32 -0.000008 -0.000191 0.000008 0.000039 -0.003056 -0.000152 33 0.000052 0.000140 0.000056 -0.000003 -0.019619 -0.001159 34 0.000068 -0.000148 -0.000075 -0.000056 -0.011271 -0.000662 35 -0.000005 -0.000111 0.000002 0.000014 0.004949 0.000298 36 0.000001 0.000137 0.000155 0.001501 0.006156 0.000226 37 -0.000214 0.000078 -0.000028 -0.001243 -0.004974 -0.000162 38 0.000021 -0.000070 0.000024 -0.000309 -0.001388 -0.000055 39 0.000230 -0.000162 0.000328 0.000675 0.000390 -0.000031 40 -0.000868 -0.000087 0.002629 0.006773 0.002191 0.000132 41 0.000024 0.000038 -0.000120 -0.000135 -0.000030 0.000002 42 -0.001627 0.000061 0.000620 0.000050 -0.000254 0.000184 43 -0.000647 0.000464 0.000191 -0.000729 -0.000772 0.000008 44 0.000439 0.000176 -0.000072 -0.000410 0.000046 -0.000030 45 0.000150 -0.000253 -0.003406 0.005340 0.000118 -0.002864 46 0.010669 0.000091 -0.034545 0.070827 0.001761 -0.033093 47 0.000316 0.000137 -0.002449 0.001279 0.000009 -0.000156 48 0.000326 0.000810 0.003330 -0.021696 -0.006490 0.099721 49 0.000312 0.000616 0.001700 -0.011333 -0.003378 0.051541 50 0.000023 0.000462 0.000637 -0.004470 -0.001353 0.020680 51 -0.001135 -0.001676 0.000780 0.000817 0.010889 -0.225013 52 0.000640 0.000848 -0.000427 -0.000744 -0.007748 0.160903 53 -0.000303 -0.000133 -0.000049 0.000279 0.002792 -0.057828 54 -0.000346 -0.003988 0.000211 -0.000102 0.004326 -0.081602 55 -0.002317 -0.018957 0.001183 -0.001179 0.049506 -0.942632 56 -0.000078 0.001513 0.000011 -0.000070 -0.001014 0.018649 57 -0.000332 -0.000635 -0.002036 -0.019224 -0.076486 -0.002845 58 0.000446 0.000733 0.001575 0.015300 0.060431 0.002214 59 0.000034 0.000440 0.000416 0.004288 0.017155 0.000629 60 0.001589 0.000278 -0.002175 -0.008398 -0.002915 -0.000134 61 0.009845 0.000113 -0.027519 -0.075856 -0.027711 -0.001571 62 0.000294 0.000129 -0.001936 -0.000628 0.000344 0.000014 63 -0.000103 0.000536 0.000000 0.000267 -0.097624 -0.005082 64 -0.002366 -0.018498 0.001053 0.002739 -0.940632 -0.048563 65 -0.000046 0.001668 -0.000017 -0.000006 0.032684 0.001654 66 0.001168 0.001703 -0.000618 0.000614 0.256474 0.014578 67 0.000400 0.000473 -0.000189 0.000436 0.117802 0.006721 68 -0.000293 -0.000139 -0.000090 -0.000266 -0.063464 -0.003615 69 0.000267 0.000004 -0.000041 0.000466 0.000262 -0.000206 70 0.002678 0.000058 0.000093 -0.000005 0.000147 0.000216 71 -0.001086 0.000002 -0.000214 -0.000016 -0.000070 -0.000075 72 0.005961 0.000013 -0.007938 0.091915 -0.000196 0.000320 73 0.047515 0.000119 -0.011653 -0.010856 -0.000161 -0.000234 74 0.039793 0.000297 0.082519 0.005609 -0.000087 -0.000086 75 0.210099 -0.000568 -0.477927 -0.591257 0.001004 -0.002964 76 -0.083714 0.000196 0.198078 0.245496 -0.000357 0.001344 77 0.154564 -0.000390 -0.296831 -0.395978 0.000635 -0.001924 78 -0.228141 0.000630 0.595422 -0.527576 0.001954 -0.001934 79 -0.041648 0.000086 0.116603 -0.103912 0.000496 -0.000314 80 0.164241 -0.000432 -0.367689 0.349750 -0.001211 0.001258 81 -0.055611 -0.000220 -0.024857 0.022039 0.000020 0.000314 82 -0.464637 -0.001858 -0.188671 -0.014268 0.001273 0.001327 83 -0.787905 -0.002917 -0.309307 -0.019555 0.001663 0.001738 78 79 80 81 82 83 0 -0.000869 0.000314 0.000104 -0.000624 -0.000650 0.000367 1 -0.002270 -0.002758 -0.002867 -0.002912 -0.001268 -0.001313 2 0.000854 0.000985 0.001118 0.001174 0.000256 0.000217 3 0.000001 0.000043 0.000109 -0.000052 0.000051 -0.000045 4 0.000184 0.000220 0.000311 0.000342 0.000039 0.000039 5 -0.000145 -0.000162 -0.000065 -0.000082 0.000045 0.000054 6 -0.000593 0.000519 0.000421 -0.000455 -0.000408 0.000299 7 0.000021 -0.000116 -0.000169 -0.000060 -0.000258 -0.000325 8 0.000348 0.000345 -0.000691 -0.000602 -0.000957 -0.000946 9 0.000897 0.000064 0.000017 0.001170 0.000072 -0.000039 10 -0.000376 -0.000066 -0.000085 -0.000757 0.000470 -0.000043 11 0.000273 0.000006 -0.000024 0.000300 0.000056 -0.000006 12 0.000093 -0.001019 -0.001239 -0.000077 0.000023 0.000071 13 -0.000009 -0.000239 -0.000469 -0.000091 -0.000074 0.000499 14 -0.000041 0.000300 0.000307 -0.000017 -0.000009 0.000035 15 -0.000111 0.000118 -0.000064 -0.000600 0.003213 0.000153 16 -0.000320 -0.000091 0.000009 -0.000232 0.000693 0.000205 17 -0.000055 0.000023 -0.000021 -0.000118 0.000644 -0.000061 18 -0.003566 -0.000361 -0.000007 0.003538 -0.007198 -0.000148 19 -0.015303 -0.001473 -0.000010 0.020239 -0.081894 -0.001764 20 -0.000692 -0.000065 -0.000007 0.000554 -0.000552 -0.000008 21 0.066730 0.005623 0.000552 -0.025726 -0.023906 -0.000569 22 0.033555 0.002823 0.000336 -0.016855 -0.010137 -0.000248 23 0.014050 0.001187 0.000110 -0.005200 -0.005094 -0.000117 24 -0.024579 -0.001990 0.001071 -0.062395 -0.010049 -0.000338 25 0.013927 0.001123 -0.000773 0.044256 0.008763 0.000277 26 -0.006159 -0.000495 0.000276 -0.015964 -0.002628 -0.000086 27 0.001812 0.000159 -0.000053 0.004422 0.000836 0.000038 28 0.019240 0.001540 -0.000134 0.019803 0.004002 0.000168 29 -0.000339 -0.000024 -0.000006 0.000201 0.000020 0.000003 30 -0.000161 0.001681 -0.000635 -0.000001 -0.000006 -0.000035 31 -0.001739 0.019919 0.019913 0.000494 0.000038 0.003144 32 0.000053 -0.000593 -0.000050 -0.000006 0.000002 -0.000035 33 -0.002760 0.032567 0.067165 0.001072 0.000000 0.008228 34 -0.000989 0.011682 0.030785 0.000483 -0.000024 0.005191 35 0.000681 -0.008001 -0.016599 -0.000262 0.000003 -0.002040 36 0.004722 -0.057300 0.028148 0.000341 -0.000319 0.020200 37 -0.003617 0.043842 -0.025997 -0.000340 0.000198 -0.013268 38 -0.001070 0.013032 -0.006263 -0.000074 0.000078 -0.004594 39 -0.000029 0.000659 -0.000139 0.000009 0.000146 -0.008285 40 0.000934 -0.013995 0.017819 0.000593 0.001561 -0.082784 41 0.000033 -0.000407 0.000290 0.000004 -0.000010 0.000797 42 -0.000150 0.000089 0.000365 0.000065 0.000008 -0.003007 43 -0.000008 -0.000368 -0.000271 -0.000027 0.000170 0.001347 44 0.000035 -0.000060 -0.000073 -0.000017 -0.000090 0.000651 45 0.019274 0.001833 0.000072 -0.023516 0.082559 0.001753 46 0.198220 0.018879 0.000393 -0.244370 0.937943 0.019834 47 0.001512 0.000156 -0.000019 -0.001750 0.004517 0.000129 48 -0.772677 -0.065058 -0.006113 0.294180 0.244691 0.006095 49 -0.394794 -0.033236 -0.003186 0.154166 0.123608 0.003037 50 -0.162179 -0.013663 -0.001285 0.061549 0.051396 0.001280 51 0.278122 0.022472 -0.011941 0.703606 0.114682 0.003971 52 -0.192512 -0.015517 0.008466 -0.495261 -0.082524 -0.002804 53 0.070832 0.005720 -0.003058 0.179669 0.029407 0.001016 54 -0.018459 -0.001475 0.000178 -0.020955 -0.004404 -0.000171 55 -0.213678 -0.016875 0.001496 -0.208863 -0.041837 -0.001681 56 0.004158 0.000311 -0.000036 0.003427 0.000609 0.000007 57 -0.054556 0.661667 -0.327942 -0.004191 0.002877 -0.201104 58 0.042637 -0.517007 0.260672 0.003353 -0.002266 0.155532 59 0.012367 -0.150026 0.074241 0.000949 -0.000651 0.045650 60 -0.001118 0.016366 -0.019529 -0.000658 -0.001856 0.095891 61 -0.012180 0.177766 -0.214375 -0.006796 -0.018257 0.948122 62 0.000151 -0.001712 0.002023 0.000040 0.000274 -0.011631 63 0.002007 -0.022486 -0.018322 -0.000472 -0.000036 -0.002688 64 0.019372 -0.218966 -0.205101 -0.004987 -0.000304 -0.032166 65 -0.000681 0.007473 0.006355 0.000140 -0.000009 0.000947 66 0.031855 -0.375019 -0.755531 -0.012240 -0.000181 -0.091172 67 0.014115 -0.165846 -0.340241 -0.005456 -0.000021 -0.042601 68 -0.007835 0.092208 0.186076 0.003009 0.000046 0.022487 69 0.000251 -0.000222 0.000033 0.000034 -0.000319 0.000205 70 -0.000076 -0.000027 0.000112 0.000134 -0.000441 -0.000514 71 0.000057 0.000064 -0.000012 -0.000010 0.000066 0.000071 72 -0.003579 0.002825 -0.002172 0.002147 -0.005485 0.005272 73 0.000257 -0.000463 0.000441 0.000014 -0.000222 -0.001414 74 0.000550 0.000821 -0.000702 -0.000665 0.002017 0.002334 75 0.018757 -0.023741 0.019876 -0.008960 0.020765 -0.055959 76 -0.007218 0.009549 -0.007878 0.003200 -0.006568 0.021391 77 0.012321 -0.015315 0.012665 -0.005786 0.013263 -0.033923 78 0.027378 -0.012270 0.009205 -0.020172 0.055739 -0.017480 79 0.005054 -0.001991 0.001375 -0.003646 0.009449 -0.001610 80 -0.017458 0.008043 -0.005902 0.012607 -0.033512 0.011253 81 -0.001126 0.000660 -0.000501 0.000629 -0.001554 0.001198 82 -0.000680 -0.001512 0.000880 0.000449 -0.001002 -0.001932 83 -0.000671 -0.001719 0.000675 0.000077 0.000177 -0.000859 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 49.89 0.038304 ( 0.040074 0.041838 0.186944) 7: 110.12 0.487126 ( -0.694067 0.064224 0.035664) 8: 131.79 2.717004 ( -0.046554 -0.451246 -1.584681) 9: 190.96 9.301518 ( -0.097327 -0.495753 3.007702) 10: 206.69 0.033560 ( -0.120211 0.111954 0.081087) 11: 239.18 0.017964 ( -0.062551 0.117185 -0.017870) 12: 275.32 3.584177 ( -0.058225 -0.721717 1.749260) 13: 316.81 1.053561 ( 0.121706 0.935778 -0.403817) 14: 373.98 1.065250 ( -1.031191 -0.042821 -0.007799) 15: 378.06 1.959006 ( 0.006925 1.320432 -0.464132) 16: 430.15 3.339219 ( 1.792203 -0.283199 0.216851) 17: 443.13 14.081026 ( -0.134850 -1.189076 3.556535) 18: 445.34 0.591901 ( -0.429075 -0.228695 0.596233) 19: 534.52 15.982651 ( -0.301988 -3.420181 2.047881) 20: 542.08 0.147237 ( -0.265988 -0.232675 0.149499) 21: 557.61 0.288244 ( -0.517335 0.090064 -0.111789) 22: 564.81 10.492869 ( 0.005000 -0.154425 -3.235583) 23: 617.26 4.165687 ( -2.031847 0.190769 -0.029886) 24: 635.39 14.904957 ( 0.204852 2.238173 3.139041) 25: 705.80 13.261565 ( -0.026819 -0.764650 -3.560359) 26: 726.76 52.609875 ( 0.213546 0.832583 -7.202158) 27: 732.25 4.793607 ( 1.711422 -0.173248 1.354484) 28: 748.79 15.616426 ( -3.944394 0.209221 -0.120027) 29: 757.04 158.267465 ( -0.000922 0.581556 12.566991) 30: 826.32 0.067942 ( -0.254006 0.044733 -0.037713) 31: 834.63 3.533920 ( 0.026908 0.459592 1.822627) 32: 855.86 0.696751 ( -0.809412 0.155798 -0.131644) 33: 859.24 4.330307 ( 0.055955 0.408177 -2.039747) 34: 889.67 56.505830 ( -7.481236 0.731295 -0.046377) 35: 915.35 5.710758 ( -0.340018 -1.831467 1.496956) 36: 931.22 0.507454 ( 0.706386 -0.091681 0.008252) 37: 951.16 0.013093 ( -0.101527 0.049465 -0.018404) 38: 951.22 0.012227 ( 0.069265 -0.041209 -0.075703) 39: 962.57 13.913614 ( 0.078792 1.701061 3.318704) 40: 1064.78 64.460856 ( -7.993301 0.747081 0.099358) 41: 1066.31 4.329545 ( -0.351820 0.590585 -1.963919) 42: 1084.55 2.886216 ( -0.271673 -1.664118 0.207658) 43: 1108.40 2.372881 ( -1.532742 0.153179 0.010874) 44: 1122.59 13.088293 ( 0.525797 3.437110 -0.999053) 45: 1134.52 81.065682 ( -8.957881 0.903378 -0.077199) 46: 1149.64 9.893234 ( 0.305757 3.130241 -0.036558) 47: 1160.11 2.509197 ( -1.557681 0.287314 -0.016703) 48: 1166.84 16.721488 ( 0.375218 4.041178 0.499583) 49: 1186.82 15.768982 ( 3.941310 -0.475522 -0.094522) 50: 1212.80 4.523835 ( -2.108832 0.240982 0.136341) 51: 1229.96 0.401110 ( -0.009658 0.000201 0.633259) 52: 1255.96 1.170574 ( -1.057041 0.208789 0.098215) 53: 1289.60 25.753393 ( -0.613836 -4.956029 0.902429) 54: 1330.82 324.399874 ( 17.944490 -1.547100 -0.040466) 55: 1338.03 67.954360 ( 0.477331 8.164767 -1.031066) 56: 1361.37 181.032798 (-13.389153 1.326939 0.051235) 57: 1384.43 7.309652 ( -0.396360 -2.646883 -0.382831) 58: 1391.80 45.302687 ( 6.693577 -0.705371 -0.034050) 59: 1424.34 4.042693 ( -0.113035 -0.998130 -1.741738) 60: 1432.91 5.376922 ( -0.352267 -2.254028 0.414955) 61: 1461.08 37.059064 ( 0.722772 3.870837 -4.642552) 62: 1466.45 3.328809 ( 1.800925 -0.274183 0.101499) 63: 1478.72 24.082319 ( 0.304391 4.832585 -0.797361) 64: 1496.85 408.556173 ( 20.125374 -1.877372 -0.030972) 65: 1502.40 364.781631 ( 19.012578 -1.817042 -0.043091) 66: 1537.38 31.427055 ( 0.316109 4.953337 -2.606067) 67: 1616.56 0.113309 ( -0.322034 0.076008 0.061851) 68: 1637.64 37.969731 ( -4.250187 -4.460124 0.113719) 69: 1637.83 153.064232 (-12.077302 2.683597 -0.036081) 70: 1657.13 34.188615 ( -0.574539 -5.664521 1.331061) 71: 2965.81 44.000954 ( -0.496383 -4.489355 -4.858009) 72: 3008.61 95.605627 ( 1.059668 9.460082 2.233736) 73: 3083.33 22.411503 ( -0.394756 -4.633566 0.886416) 74: 3107.78 24.380040 ( -0.426142 -1.049090 4.806023) 75: 3148.69 13.342199 ( 3.600309 -0.537805 0.301234) 76: 3156.22 10.447549 ( 0.345126 3.213596 0.035237) 77: 3158.47 13.120860 ( 0.193586 3.615777 0.097664) 78: 3172.98 11.348869 ( 2.682984 2.010757 0.327601) 79: 3173.20 10.921047 ( -1.410735 2.975356 0.279515) 80: 3190.89 24.005602 ( 4.597919 1.397532 -0.954800) 81: 3193.01 20.534619 ( -3.711238 2.455734 -0.854810) 82: 3207.20 5.327212 ( -1.159278 -1.995593 -0.029938) 83: 3209.45 5.942399 ( 0.523774 -2.380620 0.026574) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 78 -------------------------- 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 (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. 49.89 E(vib) ... 0.52 freq. 110.12 E(vib) ... 0.45 freq. 131.79 E(vib) ... 0.42 freq. 190.96 E(vib) ... 0.36 freq. 206.69 E(vib) ... 0.35 freq. 239.18 E(vib) ... 0.31 freq. 275.32 E(vib) ... 0.28 freq. 316.81 E(vib) ... 0.25 freq. 373.98 E(vib) ... 0.21 freq. 378.06 E(vib) ... 0.21 freq. 430.15 E(vib) ... 0.18 freq. 443.13 E(vib) ... 0.17 freq. 445.34 E(vib) ... 0.17 freq. 534.52 E(vib) ... 0.13 freq. 542.08 E(vib) ... 0.12 freq. 557.61 E(vib) ... 0.12 freq. 564.81 E(vib) ... 0.11 freq. 617.26 E(vib) ... 0.09 freq. 635.39 E(vib) ... 0.09 freq. 705.80 E(vib) ... 0.07 freq. 726.76 E(vib) ... 0.06 freq. 732.25 E(vib) ... 0.06 freq. 748.79 E(vib) ... 0.06 freq. 757.04 E(vib) ... 0.06 freq. 826.32 E(vib) ... 0.04 freq. 834.63 E(vib) ... 0.04 freq. 855.86 E(vib) ... 0.04 freq. 859.24 E(vib) ... 0.04 freq. 889.67 E(vib) ... 0.04 freq. 915.35 E(vib) ... 0.03 freq. 931.22 E(vib) ... 0.03 freq. 951.16 E(vib) ... 0.03 freq. 951.22 E(vib) ... 0.03 freq. 962.57 E(vib) ... 0.03 freq. 1064.78 E(vib) ... 0.02 freq. 1066.31 E(vib) ... 0.02 freq. 1084.55 E(vib) ... 0.02 freq. 1108.40 E(vib) ... 0.02 freq. 1122.59 E(vib) ... 0.01 freq. 1134.52 E(vib) ... 0.01 freq. 1149.64 E(vib) ... 0.01 freq. 1160.11 E(vib) ... 0.01 freq. 1166.84 E(vib) ... 0.01 freq. 1186.82 E(vib) ... 0.01 freq. 1212.80 E(vib) ... 0.01 freq. 1229.96 E(vib) ... 0.01 freq. 1255.96 E(vib) ... 0.01 freq. 1289.60 E(vib) ... 0.01 freq. 1330.82 E(vib) ... 0.01 freq. 1338.03 E(vib) ... 0.01 freq. 1361.37 E(vib) ... 0.01 freq. 1384.43 E(vib) ... 0.00 freq. 1391.80 E(vib) ... 0.00 freq. 1424.34 E(vib) ... 0.00 freq. 1432.91 E(vib) ... 0.00 freq. 1461.08 E(vib) ... 0.00 freq. 1466.45 E(vib) ... 0.00 freq. 1478.72 E(vib) ... 0.00 freq. 1496.85 E(vib) ... 0.00 freq. 1502.40 E(vib) ... 0.00 freq. 1537.38 E(vib) ... 0.00 freq. 1616.56 E(vib) ... 0.00 freq. 1637.64 E(vib) ... 0.00 freq. 1637.83 E(vib) ... 0.00 freq. 1657.13 E(vib) ... 0.00 freq. 2965.81 E(vib) ... 0.00 freq. 3008.61 E(vib) ... 0.00 freq. 3083.33 E(vib) ... 0.00 freq. 3107.78 E(vib) ... 0.00 freq. 3148.69 E(vib) ... 0.00 freq. 3156.22 E(vib) ... 0.00 freq. 3158.47 E(vib) ... 0.00 freq. 3172.98 E(vib) ... 0.00 freq. 3173.20 E(vib) ... 0.00 freq. 3190.89 E(vib) ... 0.00 freq. 3193.01 E(vib) ... 0.00 freq. 3207.20 E(vib) ... 0.00 freq. 3209.45 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 ... -594.98253680 Eh Zero point energy ... 0.23204318 Eh 145.61 kcal/mol Thermal vibrational correction ... 0.00867953 Eh 5.45 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 -594.73898155 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01151207 Eh 7.22 kcal/mol Non-thermal (ZPE) correction 0.23204318 Eh 145.61 kcal/mol ----------------------------------------------------------------------- Total correction 0.24355525 Eh 152.83 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -594.73898155 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -594.73803734 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: 0.045746 0.015476 0.011996 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.01418517 Eh 8.90 kcal/mol Rotational entropy ... 0.01502307 Eh 9.43 kcal/mol Translational entropy ... 0.01981899 Eh 12.44 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04902723 Eh 30.76 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -594.73803734 Eh Total entropy correction ... -0.04902723 Eh -30.76 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -594.78706457 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.19547223 Eh 122.66 kcal/mol Timings for individual modules: Sum of individual times ... 3622.764 sec (= 60.379 min) GTO integral calculation ... 15.753 sec (= 0.263 min) 0.4 % SCF iterations ... 704.281 sec (= 11.738 min) 19.4 % SCF Gradient evaluation ... 176.987 sec (= 2.950 min) 4.9 % Geometry relaxation ... 7.676 sec (= 0.128 min) 0.2 % Analytical frequency calculation... 2718.067 sec (= 45.301 min) 75.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 0 minutes 29 seconds 547 msec