License is going to expire in 1071 days on Friday Septempber 13rd, 2019 This copy of MOLCAS is licensed to Carmen Sousa ^^^^^ M O L C A S ^^^^^^^ version 7.8 patchlevel 047 ^^^^^ ^^^^^^^ ^^^^^^^ ^^^ ^^^ ^^^^^^^ ^^^^ ^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^ ^^ ^^^^^ ^^ ^^^^ ^^^^ ^^^^ ^ ^^^ ^ ^^^ ^^^^ ^^^^ ^ ^ ^^^^ ^^ ^^^^ ^ ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^^^^^ Copyright, all rights, reserved: Permission is hereby granted to use but not to reproduce or distribute any part of this program. The use is restricted to research purposes only. Lund University Sweden, 2010. For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. ------------------------------------------------------------------- | | Project = test022.input | Submitted from = /home/g4rosendo/molcas | Scratch area = /scratch/g4rosendo/test022.input.6593 | Save outputs to = /home/g4rosendo/molcas | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ | | Scratch area is empty | | MOLCAS_ISDEV = PRODUCTION | MOLCAS_CPUS = 8 | MOLCAS_COLOR = NO | ------------------------------------------------------------------- --- Start Module: auto at Fri Oct 7 14:29:36 2016 ++ --------- Input file --------- >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< &SEWARD &END Title CH3 radical Basis C.cc-pVDZ..... C -0.003843 -0.000003 2.801520 End of Basis Basis H.cc-pVDZ..... H1 2.056830 -0.000000 2.803548 H2 -1.034220 -1.784587 2.801321 H5 -1.034194 1.784590 2.799763 End of Basis >> IF ( ITER = 1 ) << &SCF &END UHF >> ENDIF << &SCF &END UHF KSDFT B3LYP &ALASKA &END &SLAPAF &END >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< -- ---------------------------------- --- Start Module: auto at Fri Oct 7 14:29:36 2016 --- Start Module: seward at Fri Oct 7 14:29:37 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:29:37 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Title: CH3 radical Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Symmetry information: --------------------- Character Table for C1 E a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I Basis set label:C.CC-PVDZ.......... Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 6.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 9 3 X p 4 2 X d 1 1 X Basis set label:H.CC-PVDZ.......... Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 1 1 X Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 C -0.003843 -0.000003 2.801520 -0.002034 -0.000002 1.482501 2 H1 2.056830 0.000000 2.803548 1.088428 0.000000 1.483574 3 H2 -1.034220 -1.784587 2.801321 -0.547286 -0.944363 1.482395 4 H5 -1.034194 1.784590 2.799763 -0.547272 0.944364 1.481571 *************************************** * InterNuclear Distances / Bohr * *************************************** 1 C 2 H1 3 H2 4 H5 1 C 0.000000 2 H1 2.060674 0.000000 3 H2 2.060684 3.569222 0.000000 4 H5 2.060679 3.569202 3.569177 0.000000 ******************************************* * InterNuclear Distances / Angstrom * ******************************************* 1 C 2 H1 3 H2 4 H5 1 C 0.000000 2 H1 1.090462 0.000000 3 H2 1.090467 1.888751 0.000000 4 H5 1.090464 1.888741 1.888727 0.000000 ************************************** * Valence Bond Angles / Degree * ************************************** Atom centers Phi 2 H1 1 C 3 H2 120.00 2 H1 1 C 4 H5 120.00 3 H2 1 C 4 H5 120.00 Nuclear Potential Energy 9.57550969 au Basis set specifications : Symmetry species a Basis functions 29 --- Stop Module: seward at Fri Oct 7 14:29:37 2016 /rc=0 --- *** --- Start Module: scf at Fri Oct 7 14:29:38 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:29:38 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: CH3 radical Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:37 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 C -0.00203 0.00000 1.48250 2 H1 1.08843 0.00000 1.48357 3 H2 -0.54729 -0.94436 1.48240 4 H5 -0.54727 0.94436 1.48157 -------------------------------------------- Nuclear repulsion energy = 9.575510 Orbital specifications : Symmetry species 1 a Frozen orbitals 0 Start temperature = 0.500 End temperature = 0.010 Temperature Factor= 0.460 Deleted orbitals 0 Total number of orbitals 29 Number of basis functions 29 Molecular charge 0.000 SCF Algorithm: Conventional USCF D(i)-D(i-1) density differences are used Number of density matrices in core 400 Maximum number of NDDO SCF iterations 400 Maximum number of HF SCF iterations 400 Threshold for SCF energy change 0.10E-08 Threshold for density matrix 0.10E-03 Threshold for Fock matrix 0.15E-03 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.00E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 DIIS extrapolation of the SCF procedure All orbitals punched on: UHFORB Input vectors read from INPORB Orbital file label: *Guess orbitals Convergence information UHF SCF iterations: Energy and convergence statistics Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -37.31634021 -69.14189647 22.25004656 0.00E+00 0.87E-01* 0.42E+00* 0.62E+01 0.27E+02 NoneDa 0. 2 -38.25438217 -69.01379520 21.18390333 -0.94E+00* 0.37E-01* 0.51E-01* 0.77E+01 0.67E+00 Damp 0. 3 -39.27142029 -71.59674104 22.74981106 -0.10E+01* 0.48E-01* 0.11E+00* 0.37E+01 0.98E+00 Damp 0. 4 -39.54727347 -71.22958921 22.10680605 -0.28E+00* 0.28E-01* 0.29E-01* 0.13E+01 0.31E+00 Damp 0. 5 -39.56284674 -71.42523499 22.28687856 -0.16E-01* 0.76E-02* 0.14E-01* 0.33E+00 0.11E+00 Damp 0. 6 -39.56344111 -71.36203489 22.22308409 -0.59E-03* 0.64E-02* 0.67E-02* 0.11E+00 0.33E-01 Damp 0. Fermi aufbau procedure completed! nOcc(alpha)= 5 nOcc(beta) = 4 7 -39.56357363 -71.38286520 22.24378188 -0.13E-03* 0.22E-02* 0.23E-02* 0.52E-01 0.14E-01 Damp 0. 8 -39.56361276 -71.37717828 22.23805583 -0.39E-04* 0.15E-02* 0.15E-02* 0.24E-01 0.43E-02 Damp 0. 9 -39.56362668 -71.37934834 22.24021197 -0.14E-04* 0.68E-03* 0.71E-03* 0.13E-01 0.31E-02 Damp 0. 10 -39.56363221 -71.37889364 22.23975174 -0.55E-05* 0.41E-03* 0.44E-03* 0.77E-02 0.17E-02 Damp 0. 11 -39.56363455 -71.37914769 22.24000346 -0.23E-05* 0.89E-05 0.90E-03* 0.48E-02 0.12E-02 c2Diis 0. 12 -39.56363639 -71.37919240 22.24004632 -0.18E-05* 0.20E-05 0.62E-05 0.61E-04 0.98E-05 c2Diis 0. 13 -39.56363639 -71.37919406 22.24004798 -0.42E-10 0.12E-05 0.23E-05 0.13E-04 0.31E-05 c2Diis 0. Convergence after 13 Macro Iterations and 0 additional LS Iterations... ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total SCF energy -39.5636363884 One-electron energy -71.3791940586 Two-electron energy 22.2400479791 Nuclear repulsion energy 9.5755096911 Kinetic energy (interpolated) 39.4556883069 Virial theorem 1.0027359320 Total spin, S(S+1) 0.7617396632 Total spin, S 0.5058527045 Max non-diagonal density matrix element 0.0000012007 Max non-diagonal Fock matrix element 0.0000022664 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: UHF orbitals (alpha) Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -11.2427 -0.9421 -0.5735 -0.5735 -0.3833 0.1924 0.2671 0.2671 0.6154 0.6154 Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 1.0018 -0.0256 0.0000 0.0000 0.0000 -0.0737 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0111 0.7912 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 0.0000 0.0000 3 C *s -0.0102 -0.1210 0.0000 0.0000 0.0000 2.0042 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 0.6576 0.0621 0.0009 0.0000 -0.4010 -0.1984 -0.0829 0.4610 5 C *px 0.0000 0.0000 -0.1085 -0.0103 0.0001 0.0000 -1.0999 -0.5442 0.2955 -1.6440 6 C 2py 0.0000 0.0000 0.0621 -0.6576 -0.0004 0.0000 -0.1984 0.4010 0.4610 0.0829 7 C *py 0.0000 0.0000 -0.0103 0.1085 0.0000 0.0000 -0.5442 1.0999 -1.6439 -0.2955 8 C 2pz 0.0000 0.0000 0.0006 0.0003 -0.9070 0.0000 -0.0003 -0.0004 -0.0003 0.0004 9 C *pz 0.0000 0.0000 -0.0001 -0.0001 -0.0910 0.0000 -0.0008 -0.0010 0.0010 -0.0015 10 C *d2- 0.0000 0.0000 -0.0022 0.0237 0.0000 0.0000 0.0099 -0.0200 -0.1240 -0.0223 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 12 C *d0 -0.0001 0.0189 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 14 C *d2+ 0.0000 0.0000 0.0237 0.0022 0.0000 0.0000 -0.0200 -0.0099 -0.0223 0.1240 15 H1 1s -0.0007 0.3186 0.6063 0.0573 0.0000 -0.0776 0.0365 0.0181 -0.2345 1.3043 16 H1 *s 0.0017 -0.1411 -0.1818 -0.0172 0.0000 -0.9855 1.9181 0.9489 0.0794 -0.4417 17 H1 *px 0.0006 -0.0290 -0.0231 -0.0022 0.0000 0.0174 -0.0249 -0.0123 -0.0003 0.0016 18 H1 *py 0.0000 0.0000 0.0011 -0.0114 0.0000 0.0000 -0.0014 0.0029 -0.0685 -0.0123 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 20 H2 1s -0.0007 0.3186 -0.3528 0.4964 0.0000 -0.0776 -0.0339 0.0226 -1.0123 -0.8552 21 H2 *s 0.0017 -0.1411 0.1058 -0.1488 0.0000 -0.9855 -1.7808 1.1866 0.3428 0.2895 22 H2 *px -0.0003 0.0145 0.0014 0.0152 0.0000 -0.0087 -0.0131 0.0054 0.0395 -0.0455 23 H2 *py -0.0005 0.0251 -0.0163 0.0130 0.0000 -0.0150 -0.0191 0.0147 -0.0214 0.0275 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 -0.0001 25 H5 1s -0.0007 0.3186 -0.2535 -0.5537 0.0000 -0.0776 -0.0026 -0.0407 1.2468 -0.4490 26 H5 *s 0.0017 -0.1411 0.0760 0.1660 0.0000 -0.9855 -0.1372 -2.1356 -0.4222 0.1520 27 H5 *px -0.0003 0.0145 0.0042 -0.0147 0.0000 -0.0087 -0.0037 -0.0137 -0.0212 -0.0564 28 H5 *py 0.0005 -0.0251 0.0136 0.0159 0.0000 0.0150 -0.0001 0.0241 -0.0104 -0.0332 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 Orbital 11 Energy 0.6684 Occ. No. 0.0000 1 C 1s 0.0000 2 C 2s 0.0000 3 C *s 0.0000 4 C 2px -0.0014 5 C *px 0.0017 6 C 2py 0.0006 7 C *py -0.0008 8 C 2pz 1.4819 9 C *pz -1.7826 10 C *d2- 0.0000 11 C *d1- 0.0000 12 C *d0 0.0000 13 C *d1+ 0.0000 14 C *d2+ 0.0000 15 H1 1s 0.0001 16 H1 *s 0.0000 17 H1 *px 0.0000 18 H1 *py 0.0000 19 H1 *pz 0.0487 20 H2 1s 0.0001 21 H2 *s 0.0000 22 H2 *px 0.0000 23 H2 *py 0.0000 24 H2 *pz 0.0487 25 H5 1s 0.0001 26 H5 *s 0.0000 27 H5 *px 0.0000 28 H5 *py 0.0000 29 H5 *pz 0.0487 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: UHF orbitals (beta) Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -11.2181 -0.8490 -0.5585 -0.5584 0.1431 0.2087 0.2744 0.2744 0.6192 0.6193 Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 1.0009 -0.0277 0.0000 0.0000 0.0000 0.0880 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0044 0.7222 0.0000 0.0000 0.0000 -0.2022 0.0000 0.0000 0.0000 0.0000 3 C *s -0.0053 -0.1637 0.0000 0.0000 0.0000 -2.0983 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 -0.6064 0.0621 -0.0005 0.0000 -0.4175 -0.1449 0.0739 -0.4178 5 C *px 0.0000 0.0000 0.1224 -0.0125 -0.0005 0.0000 -1.1882 -0.4125 -0.2808 1.5888 6 C 2py 0.0000 0.0000 -0.0621 -0.6064 0.0002 0.0000 -0.1449 0.4175 -0.4178 -0.0739 7 C *py 0.0000 0.0000 0.0125 0.1224 0.0002 0.0000 -0.4125 1.1882 1.5887 0.2808 8 C 2pz 0.0000 0.0000 -0.0006 0.0003 0.5475 0.0000 -0.0003 -0.0003 0.0003 -0.0004 9 C *pz 0.0000 0.0000 0.0001 -0.0001 0.4804 0.0000 -0.0010 -0.0009 -0.0010 0.0014 10 C *d2- 0.0000 0.0000 0.0024 0.0230 0.0000 0.0000 0.0089 -0.0258 0.1231 0.0218 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 12 C *d0 -0.0013 -0.0249 0.0000 0.0000 0.0000 0.0425 0.0000 0.0000 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 14 C *d2+ 0.0000 0.0000 -0.0230 0.0024 0.0000 0.0000 -0.0258 -0.0089 0.0218 -0.1231 15 H1 1s -0.0006 0.3753 -0.6605 0.0676 0.0000 0.0309 0.0039 0.0014 0.2337 -1.3222 16 H1 *s 0.0014 -0.1439 0.1713 -0.0175 0.0000 1.0327 2.0565 0.7139 -0.0870 0.4919 17 H1 *px 0.0004 -0.0267 0.0218 -0.0022 0.0000 -0.0187 -0.0259 -0.0090 0.0011 -0.0064 18 H1 *py 0.0000 0.0000 -0.0013 -0.0130 0.0000 0.0000 -0.0016 0.0046 0.0736 0.0130 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 20 H2 1s -0.0006 0.3753 0.3888 0.5382 0.0000 0.0309 -0.0031 0.0027 1.0282 0.8635 21 H2 *s 0.0014 -0.1439 -0.1008 -0.1396 0.0000 1.0327 -1.6465 1.4240 -0.3826 -0.3212 22 H2 *px -0.0002 0.0134 -0.0027 0.0155 0.0000 0.0093 -0.0131 0.0058 -0.0441 0.0475 23 H2 *py -0.0004 0.0232 0.0164 0.0116 0.0000 0.0162 -0.0164 0.0174 0.0197 -0.0322 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 -0.0001 0.0001 25 H5 1s -0.0006 0.3753 0.2717 -0.6058 0.0000 0.0309 -0.0008 -0.0041 -1.2619 0.4587 26 H5 *s 0.0014 -0.1439 -0.0705 0.1571 0.0000 1.0327 -0.4100 -2.1379 0.4695 -0.1706 27 H5 *px -0.0002 0.0134 -0.0058 -0.0146 0.0000 0.0093 -0.0067 -0.0127 0.0252 0.0597 28 H5 *py 0.0004 -0.0232 -0.0137 0.0147 0.0000 -0.0162 0.0021 0.0238 0.0075 0.0370 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 Molecular Charges: ------------------ Mulliken charges per centre and basis function type --------------------------------------------------- C H1 H2 H5 alpha beta alpha beta alpha beta alpha beta 1s 1.0019 1.0009 0.5829 0.6689 0.5829 0.6689 0.5829 0.6689 2s 0.7743 0.6927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2px 0.6213 0.5644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2pz 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.6213 0.5644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *s -0.1152 -0.1532 -0.1734 -0.1738 -0.1734 -0.1738 -0.1734 -0.1738 *px -0.0917 -0.1038 0.0121 0.0102 0.0046 0.0043 0.0046 0.0043 *pz 0.0777 0.0000 0.0057 0.0000 0.0057 0.0000 0.0057 0.0000 *py -0.0917 -0.1038 0.0022 0.0023 0.0096 0.0082 0.0096 0.0082 *d2+ 0.0053 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d0 -0.0020 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d2- 0.0053 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 3.7117 2.4771 0.4294 0.5076 0.4294 0.5076 0.4294 0.5076 Total 6.1887 0.9371 0.9371 0.9371 Charge -0.1887 0.0629 0.0629 0.0629 Total electronic charge= 9.000000 Total charge= 0.000000 Molecular orbitals: ------------------- Title: Natural orbitals Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -11.2263 -0.5654 -0.5654 -0.8965 -0.1031 0.6537 0.5803 0.5803 1.5113 0.7372 Occ. No. 2.0000 1.9990 1.9990 1.9961 1.0000 0.0039 0.0010 0.0010 0.0000 0.0000 1 C 1s -1.0017 0.0000 0.0000 0.0067 0.0000 0.0464 0.0000 0.0000 -0.9293 0.0000 2 C 2s 0.0073 0.0000 0.0000 -0.7574 0.0000 0.7789 0.0000 0.0000 -3.9980 0.0000 3 C *s 0.0049 0.0000 0.0000 0.1426 0.0000 0.4804 0.0000 0.0000 5.6819 0.0000 4 C 2px 0.0000 -0.6332 0.0512 0.0000 0.0009 0.0000 -0.0109 1.1560 0.0000 0.0015 5 C *px 0.0000 0.1157 -0.0094 0.0000 0.0001 0.0000 -0.0030 0.3187 0.0000 -0.0017 6 C 2py 0.0000 -0.0512 -0.6332 0.0000 -0.0004 0.0000 1.1560 0.0109 0.0000 -0.0007 7 C *py 0.0000 0.0094 0.1157 0.0000 0.0000 0.0000 0.3187 0.0030 0.0000 0.0008 8 C 2pz 0.0000 -0.0006 0.0003 0.0000 -0.9070 0.0000 -0.0005 0.0011 0.0000 -1.5142 9 C *pz 0.0000 0.0001 -0.0001 0.0000 -0.0910 0.0000 -0.0001 0.0003 0.0000 1.7535 10 C *d2- 0.0000 0.0019 0.0234 0.0000 0.0000 0.0000 -0.0150 -0.0001 0.0000 0.0000 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 12 C *d0 0.0007 0.0000 0.0000 0.0030 0.0000 0.4935 0.0000 0.0000 -0.3421 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0006 0.0000 14 C *d2+ 0.0000 -0.0234 0.0019 0.0000 0.0000 0.0000 -0.0001 0.0150 0.0000 0.0000 15 H1 1s 0.0075 -0.6345 0.0513 -0.3472 0.0000 -0.6400 0.0117 -1.2458 -0.3978 0.0000 16 H1 *s -0.0044 0.1769 -0.0143 0.1426 0.0000 0.0311 0.0022 -0.2353 -0.4863 0.0000 17 H1 *px -0.0011 0.0225 -0.0018 0.0279 0.0000 -0.0251 0.0003 -0.0278 -0.3185 0.0000 18 H1 *py 0.0000 -0.0010 -0.0122 0.0000 0.0000 0.0000 -0.0360 -0.0003 0.0000 0.0000 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 -0.0003 0.0139 20 H2 1s 0.0075 0.3617 0.5238 -0.3472 0.0000 -0.6400 1.0730 0.6330 -0.3978 0.0000 21 H2 *s -0.0044 -0.1008 -0.1460 0.1426 0.0000 0.0311 0.2027 0.1196 -0.4863 0.0000 22 H2 *px 0.0005 -0.0023 0.0153 -0.0139 0.0000 0.0126 0.0039 -0.0339 0.1593 0.0000 23 H2 *py 0.0009 0.0161 0.0126 -0.0241 0.0000 0.0218 -0.0299 0.0033 0.2758 0.0000 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0139 25 H5 1s 0.0075 0.2728 -0.5752 -0.3472 0.0000 -0.6399 -1.0847 0.6128 -0.3978 0.0000 26 H5 *s -0.0044 -0.0760 0.1603 0.1426 0.0000 0.0311 -0.2049 0.1157 -0.4863 0.0000 27 H5 *px 0.0005 -0.0048 -0.0147 -0.0139 0.0000 0.0126 -0.0033 -0.0340 0.1593 0.0000 28 H5 *py -0.0009 -0.0139 0.0150 0.0241 0.0000 -0.0218 -0.0298 -0.0039 -0.2759 0.0000 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0003 0.0139 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.9351 0.7102 0.7660 1.7627 1.7128 2.6067 1.2175 2.4642 2.4618 1.2175 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s -0.2433 0.0000 0.0000 0.0000 0.0000 0.2269 0.0000 0.0000 0.0000 0.0000 2 C 2s -1.1422 0.0000 0.0000 0.0000 0.0001 1.4430 0.0000 0.0000 -0.0001 0.0000 3 C *s 2.6914 0.0001 0.0000 0.0001 0.0001 2.3068 0.0000 0.0001 -0.0001 0.0000 4 C 2px 0.0000 -0.7478 0.3470 -0.4772 -0.5137 0.0000 -0.0001 0.0199 -0.2153 0.0001 5 C *px -0.0001 2.5604 -1.3661 -0.4410 -0.1915 0.0000 0.0000 -0.0411 0.3608 -0.0002 6 C 2py 0.0000 -0.3921 -0.6725 -0.5016 0.6059 0.0000 0.0000 -0.1992 -0.0125 0.0001 7 C *py 0.0000 1.3348 2.6267 -0.2751 0.0538 0.0000 0.0000 0.3732 0.0169 0.0000 8 C 2pz 0.0000 -0.0006 0.0006 -0.0002 -0.0008 0.0000 0.0000 0.0001 -0.0002 0.0000 9 C *pz 0.0000 0.0019 -0.0025 -0.0003 -0.0002 0.0000 0.0000 -0.0002 0.0003 0.0000 10 C *d2- 0.0000 -0.1557 -0.4353 0.6956 -0.6913 0.0000 0.0001 1.2865 0.0939 0.0005 11 C *d1- 0.0003 0.0000 -0.0005 0.0003 -0.0010 -0.0009 0.1245 0.0014 -0.0008 -0.6357 12 C *d0 0.3654 0.0000 0.0000 0.0000 0.0000 -1.1344 0.0010 0.0000 0.0001 0.0007 13 C *d1+ -0.0006 0.0004 0.0000 -0.0011 -0.0004 0.0019 0.6357 -0.0004 -0.0009 0.1245 14 C *d2+ 0.0000 0.2999 -0.2271 -0.7769 -0.6859 0.0000 -0.0008 0.1005 -1.2800 0.0009 15 H1 1s 0.9911 0.1555 0.0442 1.2146 1.1261 -1.7211 0.0001 -0.0966 1.1423 -0.0007 16 H1 *s -1.5450 -2.4087 1.1874 -0.4198 -0.5735 0.1505 0.0000 0.0994 -0.9826 0.0006 17 H1 *px 0.1961 0.2105 -0.1238 -0.1555 -0.1290 0.9305 -0.0004 0.0066 -0.1664 0.0000 18 H1 *py 0.0000 -0.0295 -0.0906 0.2695 -0.2943 0.0000 0.0002 -1.0176 -0.0803 0.0001 19 H1 *pz 0.0002 0.0002 -0.0001 -0.0003 0.0000 0.0009 0.3894 0.0005 -0.0003 0.0762 20 H2 1s 0.9911 -0.1472 0.0519 -1.5815 0.4585 -1.7210 0.0000 -0.9563 -0.6395 0.0005 21 H2 *s -1.5452 2.2886 1.3781 0.6329 -0.3275 0.1505 0.0000 0.8494 0.5408 -0.0003 22 H2 *px -0.0981 0.0678 0.1473 -0.0124 0.3505 -0.4653 0.0002 0.4384 -0.7871 0.0002 23 H2 *py -0.1698 0.1912 0.0795 -0.2264 -0.1412 -0.8058 -0.0001 -0.3862 0.3427 0.0000 24 H2 *pz 0.0000 0.0000 0.0001 0.0001 0.0004 -0.0001 -0.2608 0.0007 -0.0006 0.2991 25 H5 1s 0.9911 -0.0082 -0.0961 0.3668 -1.5848 -1.7210 -0.0001 1.0527 -0.5025 0.0002 26 H5 *s -1.5451 0.1200 -2.5656 -0.2131 0.9009 0.1505 0.0000 -0.9488 0.4417 -0.0003 27 H5 *px -0.0981 -0.0521 -0.1356 0.3455 -0.0219 -0.4652 0.0001 -0.3243 -0.8429 0.0009 28 H5 *py 0.1698 -0.0428 0.2293 0.1456 0.1975 0.8058 0.0000 -0.3278 -0.4064 0.0002 29 H5 *pz -0.0002 0.0000 -0.0002 0.0003 -0.0001 -0.0008 -0.1287 -0.0003 -0.0008 -0.3754 Orbital 21 22 23 Energy 1.6150 2.1300 2.1300 Occ. No. 0.0000 0.0000 0.0000 1 C 1s 0.0000 0.0000 0.0000 2 C 2s 0.0000 0.0000 0.0000 3 C *s 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 -0.0002 5 C *px 0.0000 0.0000 0.0000 6 C 2py -0.0001 -0.0001 0.0000 7 C *py 0.0000 -0.0001 0.0000 8 C 2pz 0.0000 0.0000 0.0000 9 C *pz 0.0000 0.0000 0.0000 10 C *d2- 0.0001 0.0012 -0.0003 11 C *d1- 0.0000 -1.0035 -0.1187 12 C *d0 0.0000 0.0010 -0.0016 13 C *d1+ 0.0000 0.1187 -1.0035 14 C *d2+ -0.0001 0.0003 0.0006 15 H1 1s 0.0001 0.0000 0.0005 16 H1 *s 0.0000 0.0000 -0.0003 17 H1 *px 0.0000 0.0001 -0.0010 18 H1 *py 0.5938 -0.0001 0.0003 19 H1 *pz -0.0003 -0.1059 0.8951 20 H2 1s -0.0001 -0.0003 -0.0003 21 H2 *s 0.0000 0.0001 0.0002 22 H2 *px 0.5143 0.0007 0.0003 23 H2 *py -0.2970 -0.0004 -0.0002 24 H2 *pz 0.0006 -0.7222 -0.5392 25 H5 1s 0.0000 0.0003 -0.0002 26 H5 *s 0.0000 -0.0001 0.0001 27 H5 *px -0.5144 -0.0008 0.0001 28 H5 *py -0.2970 0.0003 -0.0002 29 H5 *pz -0.0004 0.8281 -0.3558 Molecular Properties: --------------------- Charge (e): = 0.0000 Dipole Moment (Debye): Origin of the operator (Ang)= 0.0000 0.0000 0.0000 X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 Quadrupole Moment (Debye*Ang): Origin of the operator (Ang)= -0.0020 0.0000 1.4825 XX= -7.1520 XY= 0.0000 XZ= 0.0016 YY= -7.1521 YZ= -0.0007 ZZ= -8.7925 In traceless form (Debye*Ang) XX= 0.8203 XY= 0.0000 XZ= 0.0024 YY= 0.8202 YZ= -0.0011 ZZ= -1.6405 --- Stop Module: scf at Fri Oct 7 14:29:39 2016 /rc=0 --- *** --- Start Module: scf at Fri Oct 7 14:29:40 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:29:40 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: CH3 radical Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:37 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 C -0.00203 0.00000 1.48250 2 H1 1.08843 0.00000 1.48357 3 H2 -0.54729 -0.94436 1.48240 4 H5 -0.54727 0.94436 1.48157 -------------------------------------------- Nuclear repulsion energy = 9.575510 Orbital specifications : Symmetry species 1 a Frozen orbitals 0 Occupied orbitals alpha 5 Occupied orbitals beta 4 Secondary orbitals alpha 24 Secondary orbitals beta 25 Deleted orbitals 0 Total number of orbitals 29 Number of basis functions 29 Molecular charge 0.000 The same grid will be used for all iterations. SCF Algorithm: Conventional USCF D(i)-D(i-1) density differences are used Number of density matrices in core 400 Maximum number of NDDO SCF iterations 400 Maximum number of HF SCF iterations 400 Threshold for SCF energy change 0.10E-08 Threshold for density matrix 0.10E-03 Threshold for Fock matrix 0.15E-03 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.00E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 DIIS extrapolation of the SCF procedure All orbitals punched on: UHFORB Detected old SCF orbitals Convergence information UHF B3LYP iterations: Energy and convergence statistics Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -39.83560247 -76.62417703 27.21306487 0.00E+00 0.17E-01* 0.41E-01* 0.51E+01 0.30E+02 NoneDa 0. 2 -39.83858999 -76.82913564 27.41503597 -0.30E-02* 0.14E-01* 0.10E-01* 0.43E+00 0.95E-01 Damp 0. 3 -39.83864149 -76.60644661 27.19229542 -0.52E-04* 0.16E-02* 0.42E-02* 0.17E+00 0.11E+00 c2Diis 0. 4 -39.83905810 -76.71024727 27.29567948 -0.42E-03* 0.68E-03* 0.65E-03* 0.26E-01 0.37E-02 c2Diis 0. 5 -39.83906263 -76.71309425 27.29852193 -0.45E-05* 0.12E-03* 0.24E-03* 0.14E-01 0.48E-02 c2Diis 0. 6 -39.83906373 -76.71687140 27.30229797 -0.11E-05* 0.24E-04 0.92E-04 0.18E-02 0.10E-02 c2Diis 0. 7 -39.83906386 -76.71861082 27.30403726 -0.13E-06* 0.42E-05 0.15E-04 0.38E-03 0.97E-04 c2Diis 0. 8 -39.83906386 -76.71869747 27.30412391 -0.17E-08* 0.19E-05 0.26E-05 0.56E-04 0.11E-04 c2Diis 0. 9 -39.83906386 -76.71868364 27.30411008 -0.74E-10 0.73E-06 0.15E-05 0.25E-04 0.14E-04 c2Diis 0. Convergence after 9 Macro Iterations and 0 additional LS Iterations... ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total KS-DFT energy -39.8390638642 One-electron energy -76.7186836367 Two-electron energy 27.3041100814 Nuclear repulsion energy 9.5755096911 Kinetic energy (interpolated) 39.4581335463 Virial theorem 1.0096540379 Total spin, S(S+1) 0.7537015261 Total spin, S 0.5018490536 Max non-diagonal density matrix element 0.0000007276 Max non-diagonal Fock matrix element 0.0000014969 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: UKS-DFT orbitals (alpha) Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -10.1987 -0.6819 -0.4161 -0.4161 -0.2297 0.0731 0.1418 0.1418 0.4360 0.4360 Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 1.0058 -0.0228 0.0000 0.0000 0.0000 -0.0448 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0332 0.8050 0.0000 0.0000 0.0000 0.4082 0.0000 0.0000 0.0000 0.0000 3 C *s -0.0285 -0.1648 0.0000 0.0000 0.0000 1.7455 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 0.6692 0.0906 0.0009 0.0000 0.1839 0.5451 -0.0003 0.4295 5 C *px 0.0000 0.0000 -0.1495 -0.0202 0.0001 0.0000 0.3278 0.9718 0.0012 -1.5483 6 C 2py 0.0000 0.0000 0.0906 -0.6692 -0.0004 0.0000 0.5451 -0.1839 0.4295 0.0003 7 C *py 0.0000 0.0000 -0.0202 0.1495 0.0000 0.0000 0.9718 -0.3278 -1.5482 -0.0012 8 C 2pz 0.0000 0.0000 0.0006 0.0004 -0.9175 0.0000 -0.0001 0.0006 -0.0002 0.0004 9 C *pz 0.0000 0.0000 -0.0001 -0.0001 -0.0778 0.0000 -0.0001 0.0011 0.0007 -0.0015 10 C *d2- 0.0000 0.0000 -0.0024 0.0177 0.0000 0.0000 0.0001 0.0000 -0.1408 -0.0001 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 12 C *d0 -0.0017 0.0152 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 14 C *d2+ 0.0000 0.0000 0.0177 0.0024 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.1408 15 H1 1s -0.0041 0.3309 0.6157 0.0833 0.0000 -0.1435 -0.0457 -0.1354 -0.0010 1.3310 16 H1 *s 0.0044 -0.1383 -0.1622 -0.0220 0.0000 -0.8862 -0.6114 -1.8124 0.0005 -0.5626 17 H1 *px 0.0023 -0.0272 -0.0139 -0.0019 0.0000 0.0006 0.0009 0.0027 0.0000 0.0086 18 H1 *py 0.0000 0.0000 0.0019 -0.0142 0.0000 0.0000 0.0122 -0.0041 -0.0796 -0.0001 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 20 H2 1s -0.0041 0.3309 -0.3800 0.4915 0.0000 -0.1435 0.1401 0.0281 -1.1521 -0.6663 21 H2 *s 0.0044 -0.1383 0.1001 -0.1295 0.0000 -0.8862 1.8752 0.3768 0.4870 0.2816 22 H2 *px -0.0012 0.0136 0.0056 0.0132 0.0000 -0.0003 -0.0008 0.0112 0.0382 -0.0575 23 H2 *py -0.0020 0.0235 -0.0131 0.0052 0.0000 -0.0006 0.0037 -0.0058 -0.0135 0.0382 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 -0.0001 25 H5 1s -0.0041 0.3309 -0.2357 -0.5749 0.0000 -0.1435 -0.0944 0.1073 1.1531 -0.6645 26 H5 *s 0.0044 -0.1383 0.0621 0.1514 0.0000 -0.8862 -1.2639 1.4356 -0.4874 0.2808 27 H5 *px -0.0012 0.0136 0.0088 -0.0112 0.0000 -0.0003 0.0074 0.0084 -0.0381 -0.0576 28 H5 *py 0.0020 -0.0235 0.0112 0.0085 0.0000 0.0006 0.0065 0.0024 -0.0134 -0.0382 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 Orbital 11 12 Energy 0.4735 0.4880 Occ. No. 0.0000 0.0000 1 C 1s 0.0000 -0.0722 2 C 2s 0.0000 0.0015 3 C *s 0.0000 0.2661 4 C 2px -0.0014 0.0000 5 C *px 0.0017 -0.0001 6 C 2py 0.0006 0.0000 7 C *py -0.0008 0.0000 8 C 2pz 1.4842 0.0001 9 C *pz -1.7776 -0.0001 10 C *d2- 0.0000 0.0000 11 C *d1- 0.0000 0.0002 12 C *d0 0.0000 0.2680 13 C *d1+ 0.0000 -0.0005 14 C *d2+ 0.0000 0.0000 15 H1 1s 0.0001 -1.1559 16 H1 *s 0.0000 0.9443 17 H1 *px 0.0000 -0.1002 18 H1 *py 0.0000 0.0000 19 H1 *pz 0.0336 -0.0001 20 H2 1s 0.0001 -1.1561 21 H2 *s 0.0000 0.9444 22 H2 *px 0.0000 0.0501 23 H2 *py 0.0000 0.0868 24 H2 *pz 0.0336 0.0000 25 H5 1s 0.0001 -1.1561 26 H5 *s 0.0000 0.9443 27 H5 *px 0.0000 0.0501 28 H5 *py 0.0000 -0.0868 29 H5 *pz 0.0336 0.0001 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: UKS-DFT orbitals (beta) Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -10.1844 -0.6411 -0.4060 -0.4060 -0.0599 0.0837 0.1459 0.1460 0.4390 0.4390 Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 1.0052 -0.0270 0.0000 0.0000 0.0000 0.0564 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0293 0.7537 0.0000 0.0000 0.0000 -0.3743 0.0000 0.0000 0.0000 0.0000 3 C *s -0.0252 -0.1709 0.0000 0.0000 0.0000 -1.8261 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 -0.6397 0.0932 -0.0007 0.0000 0.1850 0.5376 -0.0446 -0.3983 5 C *px 0.0000 0.0000 0.1567 -0.0228 -0.0002 0.0000 0.3400 0.9881 0.1681 1.5015 6 C 2py 0.0000 0.0000 -0.0932 -0.6397 0.0003 0.0000 0.5376 -0.1850 -0.3983 0.0446 7 C *py 0.0000 0.0000 0.0228 0.1567 0.0001 0.0000 0.9881 -0.3400 1.5015 -0.1681 8 C 2pz 0.0000 0.0000 -0.0006 0.0004 0.7608 0.0000 -0.0001 0.0006 0.0001 -0.0004 9 C *pz 0.0000 0.0000 0.0001 -0.0001 0.2493 0.0000 -0.0001 0.0011 -0.0005 0.0015 10 C *d2- 0.0000 0.0000 0.0023 0.0159 0.0000 0.0000 -0.0025 0.0009 0.1389 -0.0155 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 12 C *d0 -0.0023 -0.0128 0.0000 0.0000 0.0000 0.0263 0.0000 0.0000 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 14 C *d2+ 0.0000 0.0000 -0.0159 0.0023 0.0000 0.0000 0.0009 0.0025 -0.0155 -0.1389 15 H1 1s -0.0041 0.3574 -0.6437 0.0937 0.0000 0.1078 -0.0368 -0.1071 -0.1496 -1.3359 16 H1 *s 0.0042 -0.1373 0.1540 -0.0224 0.0000 0.9262 -0.6322 -1.8374 0.0661 0.5902 17 H1 *px 0.0022 -0.0262 0.0145 -0.0021 0.0000 -0.0017 0.0007 0.0019 -0.0012 -0.0109 18 H1 *py 0.0000 0.0000 -0.0022 -0.0153 0.0000 0.0000 0.0135 -0.0046 0.0831 -0.0093 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 20 H2 1s -0.0041 0.3574 0.4030 0.5106 0.0000 0.1078 0.1112 0.0216 1.2316 0.5383 21 H2 *s 0.0042 -0.1373 -0.0964 -0.1221 0.0000 0.9263 1.9073 0.3713 -0.5442 -0.2378 22 H2 *px -0.0011 0.0131 -0.0060 0.0141 0.0000 0.0009 -0.0014 0.0123 -0.0340 0.0641 23 H2 *py -0.0019 0.0227 0.0139 0.0051 0.0000 0.0015 0.0031 -0.0067 0.0081 -0.0421 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0001 25 H5 1s -0.0041 0.3574 0.2407 -0.6044 0.0000 0.1078 -0.0743 0.0855 -1.0821 0.7974 26 H5 *s 0.0042 -0.1373 -0.0576 0.1446 0.0000 0.9262 -1.2752 1.4662 0.4782 -0.3523 27 H5 *px -0.0011 0.0131 -0.0098 -0.0118 0.0000 0.0009 0.0086 0.0089 0.0474 0.0550 28 H5 *py 0.0019 -0.0227 -0.0119 0.0089 0.0000 -0.0015 0.0065 0.0033 0.0172 0.0393 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 Molecular Charges: ------------------ Mulliken charges per centre and basis function type --------------------------------------------------- C H1 H2 H5 alpha beta alpha beta alpha beta alpha beta 1s 1.0058 1.0052 0.6002 0.6441 0.6002 0.6441 0.6002 0.6441 2s 0.7858 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2px 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2pz 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *s -0.1594 -0.1640 -0.1634 -0.1610 -0.1634 -0.1610 -0.1634 -0.1610 *px -0.1265 -0.1332 0.0095 0.0088 0.0044 0.0044 0.0044 0.0044 *pz 0.0662 0.0000 0.0059 0.0000 0.0059 0.0000 0.0059 0.0000 *py -0.1265 -0.1332 0.0027 0.0029 0.0078 0.0073 0.0078 0.0073 *d2+ 0.0039 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d0 -0.0017 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d2- 0.0039 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 3.6351 2.5158 0.4550 0.4947 0.4550 0.4948 0.4550 0.4947 Total 6.1509 0.9497 0.9497 0.9497 Charge -0.1509 0.0503 0.0503 0.0503 Total electronic charge= 9.000000 Total charge= 0.000000 Molecular orbitals: ------------------- Title: Natural orbitals Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -10.1887 -0.4109 -0.4109 -0.6637 -0.1417 0.4763 0.3514 0.3514 1.2710 0.3929 Occ. No. 2.0000 1.9997 1.9997 1.9987 1.0000 0.0013 0.0003 0.0003 0.0000 0.0000 1 C 1s 1.0057 0.0000 0.0000 0.0073 0.0000 0.0988 0.0000 0.0000 -0.9440 -0.0058 2 C 2s 0.0176 0.0000 0.0000 -0.7800 0.0000 1.0026 0.0000 0.0000 -4.0623 0.1247 3 C *s -0.0239 0.0000 0.0000 0.1684 0.0000 0.1169 0.0000 0.0000 5.6846 1.7100 4 C 2px 0.0000 0.6568 -0.0744 0.0000 0.0009 0.0000 -0.1499 -1.2333 0.0000 0.0000 5 C *px 0.0000 -0.1536 0.0174 0.0000 0.0001 0.0000 -0.0394 -0.3239 0.0000 0.0000 6 C 2py 0.0000 0.0744 0.6568 0.0000 -0.0004 0.0000 -1.2333 0.1499 -0.0001 0.0000 7 C *py 0.0000 -0.0174 -0.1536 0.0000 0.0000 0.0000 -0.3239 0.0394 0.0000 0.0000 8 C 2pz 0.0000 0.0006 -0.0004 0.0000 -0.9175 0.0000 0.0004 -0.0013 0.0000 0.0000 9 C *pz 0.0000 -0.0001 0.0001 0.0000 -0.0778 0.0000 0.0001 -0.0003 0.0000 0.0000 10 C *d2- 0.0000 -0.0019 -0.0169 0.0000 0.0000 0.0000 0.0762 -0.0093 0.0000 0.0000 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 -0.0002 -0.0001 12 C *d0 -0.0021 0.0000 0.0000 -0.0012 0.0000 0.5476 0.0000 0.0000 -0.2184 -0.1211 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0004 0.0002 14 C *d2+ 0.0000 0.0169 -0.0019 0.0000 0.0000 0.0000 -0.0093 -0.0762 0.0000 0.0000 15 H1 1s -0.0101 0.6319 -0.0716 -0.3441 0.0000 -0.5180 0.1518 1.2490 -0.2567 0.6902 16 H1 *s 0.0067 -0.1586 0.0180 0.1378 0.0000 -0.0206 0.0419 0.3446 -0.5997 -1.4266 17 H1 *px 0.0027 -0.0142 0.0016 0.0266 0.0000 -0.0197 -0.0032 -0.0264 -0.3679 0.2481 18 H1 *py 0.0000 0.0017 0.0148 0.0000 0.0000 0.0000 0.0489 -0.0060 0.0000 0.0000 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 -0.0004 0.0002 20 H2 1s -0.0101 -0.3779 -0.5115 -0.3441 0.0000 -0.5180 -1.1575 -0.4930 -0.2567 0.6903 21 H2 *s 0.0067 0.0949 0.1284 0.1378 0.0000 -0.0207 -0.3195 -0.1361 -0.5997 -1.4267 22 H2 *px -0.0014 0.0061 -0.0134 -0.0133 0.0000 0.0099 -0.0290 0.0341 0.1839 -0.1240 23 H2 *py -0.0024 -0.0134 -0.0055 -0.0231 0.0000 0.0171 -0.0115 -0.0317 0.3186 -0.2148 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0001 0.0000 0.0000 25 H5 1s -0.0101 -0.2540 0.5830 -0.3441 0.0000 -0.5180 1.0058 -0.7560 -0.2567 0.6902 26 H5 *s 0.0067 0.0638 -0.1464 0.1378 0.0000 -0.0206 0.2775 -0.2086 -0.5997 -1.4266 27 H5 *px -0.0014 0.0090 0.0117 -0.0133 0.0000 0.0099 0.0363 0.0261 0.1839 -0.1240 28 H5 *py 0.0024 0.0118 -0.0084 0.0231 0.0000 -0.0171 -0.0036 0.0335 -0.3186 0.2148 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0003 -0.0002 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.5770 0.5993 1.4224 1.5052 2.0205 1.9364 0.9806 0.9806 1.3547 1.5940 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3 C *s 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.3290 1.1216 -0.1212 0.5933 0.0002 -1.3969 -0.0001 0.0000 0.0000 0.0003 5 C *px -0.6433 -2.1937 0.1876 -0.7814 0.0062 -0.6468 -0.0001 0.0000 0.0000 0.0004 6 C 2py 0.9985 -0.3478 -0.3942 -0.0094 -1.5685 -0.0013 0.0000 0.0001 0.0000 -0.0001 7 C *py -2.0042 0.7115 0.9873 0.0550 -0.3140 0.0008 0.0000 0.0001 0.0000 -0.0002 8 C 2pz -0.0001 0.0012 0.0001 0.0006 0.0007 -0.0014 0.0000 0.0000 0.0000 -0.2640 9 C *pz 0.0002 -0.0024 -0.0002 -0.0008 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.4066 10 C *d2- -0.0238 -0.0189 -0.6398 -0.0842 0.4552 -0.0007 -0.0001 -0.0007 0.0000 -0.0001 11 C *d1- 0.0000 0.0000 -0.0006 -0.0003 0.0006 -0.0002 -0.1402 0.6306 0.0000 0.0001 12 C *d0 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0010 -0.0007 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0003 -0.0005 -0.0002 -0.0004 -0.6306 -0.1402 0.0000 0.0002 14 C *d2+ 0.0145 -0.0187 0.0721 -0.5448 -0.0011 -0.5371 0.0006 -0.0001 0.0000 0.0001 15 H1 1s -0.3845 -1.0722 -0.0433 0.6239 0.0047 1.1213 0.0001 0.0000 -0.0001 -0.0001 16 H1 *s 0.9059 2.7741 -0.0427 -0.4641 -0.0136 0.7130 0.0000 0.0000 0.0000 0.0000 17 H1 *px 0.0130 0.0941 -0.0792 0.5800 0.0039 -1.0179 0.0003 0.0001 0.0000 -0.0006 18 H1 *py -0.0362 -0.0015 -0.3791 -0.0534 0.5218 0.0018 -0.0002 -0.0001 -0.5939 0.0003 19 H1 *pz 0.0000 0.0001 0.0001 0.0006 -0.0002 -0.0011 -0.3889 -0.0865 0.0003 0.6679 20 H2 1s 1.2139 0.2513 0.6296 -0.2006 -0.8749 -0.5614 -0.0001 0.0001 0.0000 0.0001 21 H2 *s -2.9050 -0.6128 -0.0772 0.1410 -0.5721 -0.3555 0.0000 0.0000 0.0000 0.0000 22 H2 *px 0.0202 -0.0001 -0.0532 0.3635 -0.7070 0.1975 -0.0003 0.0003 -0.5143 -0.0006 23 H2 *py 0.0258 0.0299 -0.4088 0.0785 -0.7048 -0.7020 0.0001 -0.0001 0.2969 0.0003 24 H2 *pz 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0005 0.2693 -0.2936 -0.0006 0.6681 25 H5 1s -0.8295 0.8209 -0.5862 -0.4234 0.8702 -0.5603 0.0000 -0.0001 0.0000 0.0000 26 H5 *s 1.9991 -2.1612 0.1199 0.3231 0.5857 -0.3574 0.0000 0.0000 0.0000 0.0000 27 H5 *px -0.0371 0.0198 -0.0405 0.3575 0.7107 0.1992 -0.0001 -0.0004 0.5143 -0.0006 28 H5 *py 0.0011 -0.0674 -0.3715 -0.1749 -0.7071 0.7026 0.0001 0.0002 0.2970 0.0003 29 H5 *pz 0.0000 0.0000 0.0001 0.0004 0.0009 -0.0001 0.1196 0.3800 0.0004 0.6680 Orbital 21 22 23 Energy 1.8568 2.3593 1.8535 Occ. No. 0.0000 0.0000 0.0000 1 C 1s 0.0000 0.0000 0.0000 2 C 2s 0.0000 0.0001 0.0000 3 C *s 0.0000 0.0001 0.0000 4 C 2px 0.0005 0.0060 -0.0002 5 C *px -0.0003 -0.0042 -0.0001 6 C 2py -0.0831 -1.0292 0.0002 7 C *py 0.0133 0.1671 0.0000 8 C 2pz 0.0000 0.0004 0.0000 9 C *pz 0.0000 -0.0001 -0.0001 10 C *d2- 0.1354 1.6673 -0.0007 11 C *d1- -1.0025 0.0824 -0.1076 12 C *d0 0.0009 -0.0001 -0.0016 13 C *d1+ 0.1071 -0.0096 -1.0059 14 C *d2+ 0.0012 0.0099 0.0009 15 H1 1s -0.0010 -0.0122 0.0003 16 H1 *s 0.0008 0.0097 0.0000 17 H1 *px 0.0004 0.0032 -0.0010 18 H1 *py -0.0717 -0.8909 0.0006 19 H1 *pz -0.0953 0.0083 0.8956 20 H2 1s -0.1280 -1.5868 0.0001 21 H2 *s 0.0519 0.6448 -0.0001 22 H2 *px 0.0054 0.0598 0.0005 23 H2 *py -0.0646 -0.7967 -0.0002 24 H2 *pz -0.7252 0.0588 -0.5306 25 H5 1s 0.1290 1.5986 -0.0005 26 H5 *s -0.0527 -0.6544 0.0001 27 H5 *px -0.0047 -0.0500 0.0004 28 H5 *py -0.0637 -0.7946 0.0001 29 H5 *pz 0.8209 -0.0659 -0.3647 Molecular Properties: --------------------- Charge (e): = 0.0000 Dipole Moment (Debye): Origin of the operator (Ang)= 0.0000 0.0000 0.0000 X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 Quadrupole Moment (Debye*Ang): Origin of the operator (Ang)= -0.0020 0.0000 1.4825 XX= -7.1220 XY= 0.0000 XZ= 0.0015 YY= -7.1221 YZ= -0.0007 ZZ= -8.7009 In traceless form (Debye*Ang) XX= 0.7895 XY= 0.0000 XZ= 0.0023 YY= 0.7894 YZ= -0.0010 ZZ= -1.5789 --- Stop Module: scf at Fri Oct 7 14:29:44 2016 /rc=0 --- *** --- Start Module: alaska at Fri Oct 7 14:29:45 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module ALASKA with 2000 MB of memory at 14:29:45 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Threshold for contributions to the gradient: .100E-06 ******************************************** * Symmetry Adapted Cartesian Displacements * ******************************************** Irreducible representation : a Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I Basis Label Type Center Phase 1 C x 1 1 2 C y 1 1 3 C z 1 1 4 H1 x 2 1 5 H1 y 2 1 6 H1 z 2 1 7 H2 x 3 1 8 H2 y 3 1 9 H2 z 3 1 10 H5 x 4 1 11 H5 y 4 1 12 H5 z 4 1 No automatic utilization of translational and rotational invariance of the energy is employed. Rotational correction to the DFT gradient is turned off due to close-to-degener acy problems! DFT contribution computed for a moving grid. Conventional ERI gradients! Wavefunction type: KS-DFT Functional type: B3LYP A total of 709344. entities were prescreened and 692076. were kept. ************************************************** * * * Molecular gradients * * * ************************************************** Irreducible representation: a C x 0.5890614E-05 C y -0.5639679E-05 C z -0.8774692E-06 H1 x -0.2028931E-04 H1 y 0.2529149E-05 H1 z 0.2747755E-06 H2 x 0.7091834E-05 H2 y 0.1977653E-04 H2 z 0.2926309E-06 H5 x 0.7306857E-05 H5 y -0.1666600E-04 H5 z 0.3100628E-06 --- Stop Module: alaska at Fri Oct 7 14:29:47 2016 /rc=0 --- *** --- Start Module: slapaf at Fri Oct 7 14:29:47 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SLAPAF with 2000 MB of memory at 14:29:48 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Slapaf input parameters: ------------------------ Max iterations: 2000 Convergence test a la Schlegel. Convergence criterion on gradient/para.<=: 0.3E-03 Convergence criterion on step/parameter<=: 0.3E-03 Convergence criterion on energy change <=: 0.1E-05 Max norm of step: 0.30E+00 Line search is performed -Optimization for minimum. Optimization method: RS-RFO. -Initial Hessian guessed by Hessian Model Function (HMF). HMF augmented with weak interactions. -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno Max number of points in Hessian update: 5 -Relaxation will be done in nonredundant internal coordinates, based on force constant weighted redundant internal coordinates. ****************************************** * Statistics of the internal coordinates * ****************************************** Translations and Rotations: 0 Bonds : 3 Angles : 3 Torsions : 0 Out-of-plane angles : 1 ***************************************************************************************************************** * Energy Statistics for Geometry Optimization * ***************************************************************************************************************** Energy Grad Grad Step Estimated Geom Hessian Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index 1 -39.83906386 0.00000000 0.000035 0.000034 nrc004 0.000071 nrc004 -39.83906387 RS-RFO None 0 +----------------------------------+----------------------------------+ + Cartesian Displacements + Gradient in internals + + Value Threshold Converged? + Value Threshold Converged? + +-----+----------------------------------+----------------------------------+ + RMS + 0.4255E-04 0.1200E-02 Yes + 0.1586E-04 0.3000E-03 Yes + +-----+----------------------------------+----------------------------------+ + Max + 0.5749E-04 0.1800E-02 Yes + 0.3409E-04 0.4500E-03 Yes + +-----+----------------------------------+----------------------------------+ Geometry is converged in 1 iterations to a Minimum Structure ***************************************************************************************************************** ***************************************************************************************************************** Geometry section ******************************************************************************** Geometrical information of the final structure ******************************************************************************** NOTE: on convergence the final predicted structure will be printed here. This is not identical to the structure printed in the head of the output. ********************************************************* * Nuclear coordinates of the final structure / Bohr * ********************************************************* ATOM X Y Z C -0.003859 0.000009 2.801521 H1 2.056856 -0.000016 2.803548 H2 -1.034214 -1.784637 2.801321 H5 -1.034210 1.784645 2.799763 ********************************************************* * Nuclear coordinates of the final structure / Angstrom * ********************************************************* ATOM X Y Z C -0.002042 0.000005 1.482501 H1 1.088441 -0.000009 1.483574 H2 -0.547283 -0.944389 1.482395 H5 -0.547280 0.944394 1.481571 *************************************** * InterNuclear Distances / Bohr * *************************************** 1 C 2 H1 3 H2 4 H5 1 C 0.000000 2 H1 2.060716 0.000000 3 H2 2.060727 3.569257 0.000000 4 H5 2.060717 3.569275 3.569283 0.000000 ******************************************* * InterNuclear Distances / Angstrom * ******************************************* 1 C 2 H1 3 H2 4 H5 1 C 0.000000 2 H1 1.090484 0.000000 3 H2 1.090490 1.888769 0.000000 4 H5 1.090484 1.888779 1.888783 0.000000 ************************************** * Valence Bond Angles / Degree * ************************************** Atom centers Phi 2 H1 1 C 3 H2 120.00 2 H1 1 C 4 H5 120.00 3 H2 1 C 4 H5 120.00 ************************************************** * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * ************************************************** 0.0000 --- Stop Module: slapaf at Fri Oct 7 14:29:48 2016 /rc= _INVOKED_OTHER_MODULE_ --- *** --- Start Module: last_energy at Fri Oct 7 14:29:49 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module Last_Energy with 2000 MB of memory at 14:29:49 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:29:49 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Geometry read from RUNFILE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Title: CH3 radical Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Symmetry information: --------------------- Character Table for C1 E a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I Basis set label:C.CC-PVDZ.......... Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 6.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 9 3 X p 4 2 X d 1 1 X Basis set label:H.CC-PVDZ.......... Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 1 1 X Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 C -0.003859 0.000009 2.801521 -0.002042 0.000005 1.482501 2 H1 2.056856 -0.000016 2.803548 1.088441 -0.000009 1.483574 3 H2 -1.034214 -1.784637 2.801321 -0.547283 -0.944389 1.482395 4 H5 -1.034210 1.784645 2.799763 -0.547280 0.944394 1.481571 *************************************** * InterNuclear Distances / Bohr * *************************************** 1 C 2 H1 3 H2 4 H5 1 C 0.000000 2 H1 2.060716 0.000000 3 H2 2.060727 3.569257 0.000000 4 H5 2.060717 3.569275 3.569283 0.000000 ******************************************* * InterNuclear Distances / Angstrom * ******************************************* 1 C 2 H1 3 H2 4 H5 1 C 0.000000 2 H1 1.090484 0.000000 3 H2 1.090490 1.888769 0.000000 4 H5 1.090484 1.888779 1.888783 0.000000 ************************************** * Valence Bond Angles / Degree * ************************************** Atom centers Phi 2 H1 1 C 3 H2 120.00 2 H1 1 C 4 H5 120.00 3 H2 1 C 4 H5 120.00 Nuclear Potential Energy 9.57531916 au Basis set specifications : Symmetry species a Basis functions 29 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:29:50 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: CH3 radical Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:49 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 C -0.00204 0.00000 1.48250 2 H1 1.08844 -0.00001 1.48357 3 H2 -0.54728 -0.94439 1.48240 4 H5 -0.54728 0.94439 1.48157 -------------------------------------------- Nuclear repulsion energy = 9.575319 Orbital specifications : Symmetry species 1 a Frozen orbitals 0 Occupied orbitals alpha 5 Occupied orbitals beta 4 Secondary orbitals alpha 24 Secondary orbitals beta 25 Deleted orbitals 0 Total number of orbitals 29 Number of basis functions 29 Molecular charge 0.000 The same grid will be used for all iterations. SCF Algorithm: Conventional USCF D(i)-D(i-1) density differences are used Number of density matrices in core 400 Maximum number of NDDO SCF iterations 400 Maximum number of HF SCF iterations 400 Threshold for SCF energy change 0.10E-08 Threshold for density matrix 0.10E-03 Threshold for Fock matrix 0.15E-03 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.00E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 DIIS extrapolation of the SCF procedure All orbitals punched on: UHFORB Detected old SCF orbitals Convergence information UHF B3LYP iterations: Energy and convergence statistics Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -39.83906367 -76.71837371 27.30399087 0.00E+00 0.56E-05 0.63E-05 0.53E+01 0.31E+02 NoneDa 0. 2 -39.83906367 -76.71829544 27.30391260 -0.20E-09 0.49E-05 0.34E-05 0.15E-03 0.40E-04 Damp 0. Convergence after 2 Macro Iterations and 0 additional LS Iterations... ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total KS-DFT energy -39.8390636727 One-electron energy -76.7182954389 Two-electron energy 27.3039126041 Nuclear repulsion energy 9.5753191621 Kinetic energy (interpolated) 39.4580270394 Virial theorem 1.0096567584 Total spin, S(S+1) 0.7537017009 Total spin, S 0.5018491408 Max non-diagonal density matrix element 0.0000048720 Max non-diagonal Fock matrix element 0.0000034261 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: UKS-DFT orbitals (alpha) Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -10.1987 -0.6819 -0.4161 -0.4161 -0.2297 0.0731 0.1418 0.1418 0.4360 0.4360 Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 1.0058 -0.0228 0.0000 0.0000 0.0000 -0.0448 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0332 0.8050 0.0000 0.0000 0.0000 0.4082 0.0000 0.0000 0.0000 0.0000 3 C *s -0.0285 -0.1648 0.0000 0.0000 0.0000 1.7454 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 0.3957 -0.5473 0.0009 0.0000 0.2914 0.4960 0.3251 0.2807 5 C *px 0.0000 0.0000 -0.0884 0.1222 0.0001 0.0000 0.5195 0.8843 -1.1718 -1.0118 6 C 2py 0.0000 0.0000 -0.5473 -0.3957 -0.0004 0.0000 0.4960 -0.2914 0.2807 -0.3251 7 C *py 0.0000 0.0000 0.1222 0.0884 0.0000 0.0000 0.8843 -0.5195 -1.0118 1.1718 8 C 2pz 0.0000 0.0000 0.0006 -0.0004 -0.9175 0.0000 0.0001 0.0006 0.0002 0.0004 9 C *pz 0.0000 0.0000 -0.0001 0.0001 -0.0778 0.0000 0.0001 0.0011 -0.0007 -0.0015 10 C *d2- 0.0000 0.0000 0.0145 0.0105 0.0000 0.0000 0.0001 0.0000 -0.0920 0.1066 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 12 C *d0 -0.0017 0.0152 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 14 C *d2+ 0.0000 0.0000 0.0105 -0.0145 0.0000 0.0000 0.0000 -0.0001 0.1066 0.0920 15 H1 1s -0.0041 0.3308 0.3640 -0.5035 0.0000 -0.1435 -0.0724 -0.1232 1.0074 0.8698 16 H1 *s 0.0044 -0.1383 -0.0959 0.1326 0.0000 -0.8861 -0.9688 -1.6491 -0.4259 -0.3677 17 H1 *px 0.0023 -0.0272 -0.0082 0.0114 0.0000 0.0006 0.0015 0.0025 0.0065 0.0056 18 H1 *py 0.0000 0.0000 -0.0116 -0.0084 0.0000 0.0000 0.0111 -0.0065 -0.0520 0.0602 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 20 H2 1s -0.0041 0.3308 0.2540 0.5670 0.0000 -0.1435 0.1429 -0.0011 -1.2570 0.4374 21 H2 *s 0.0044 -0.1383 -0.0669 -0.1494 0.0000 -0.8862 1.9125 -0.0145 0.5314 -0.1849 22 H2 *px -0.0012 0.0136 0.0142 0.0013 0.0000 -0.0003 0.0015 0.0111 -0.0186 -0.0665 23 H2 *py -0.0020 0.0235 -0.0016 0.0140 0.0000 -0.0006 0.0025 -0.0064 0.0201 0.0351 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 -0.0001 25 H5 1s -0.0041 0.3308 -0.6180 -0.0635 0.0000 -0.1435 -0.0705 0.1243 0.2496 -1.3074 26 H5 *s 0.0044 -0.1383 0.1628 0.0167 0.0000 -0.8861 -0.9438 1.6636 -0.1055 0.5527 27 H5 *px -0.0012 0.0136 -0.0057 -0.0131 0.0000 -0.0003 0.0090 0.0067 -0.0685 -0.0087 28 H5 *py 0.0020 -0.0235 0.0128 -0.0059 0.0000 0.0006 0.0068 0.0010 -0.0377 -0.0147 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 Orbital 11 12 Energy 0.4735 0.4880 Occ. No. 0.0000 0.0000 1 C 1s 0.0000 -0.0722 2 C 2s 0.0000 0.0015 3 C *s 0.0000 0.2660 4 C 2px -0.0014 0.0000 5 C *px 0.0017 0.0001 6 C 2py 0.0006 0.0000 7 C *py -0.0008 -0.0001 8 C 2pz 1.4842 0.0001 9 C *pz -1.7776 -0.0001 10 C *d2- 0.0000 0.0000 11 C *d1- 0.0000 0.0002 12 C *d0 0.0000 0.2679 13 C *d1+ 0.0000 -0.0005 14 C *d2+ 0.0000 0.0000 15 H1 1s 0.0001 -1.1561 16 H1 *s 0.0000 0.9444 17 H1 *px 0.0000 -0.1002 18 H1 *py 0.0000 0.0000 19 H1 *pz 0.0336 -0.0001 20 H2 1s 0.0001 -1.1561 21 H2 *s 0.0000 0.9444 22 H2 *px 0.0000 0.0501 23 H2 *py 0.0000 0.0868 24 H2 *pz 0.0336 0.0000 25 H5 1s 0.0001 -1.1560 26 H5 *s 0.0000 0.9444 27 H5 *px 0.0000 0.0501 28 H5 *py 0.0000 -0.0868 29 H5 *pz 0.0336 0.0001 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: UKS-DFT orbitals (beta) Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -10.1845 -0.6411 -0.4060 -0.4060 -0.0599 0.0837 0.1459 0.1459 0.4390 0.4390 Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 1.0052 -0.0270 0.0000 0.0000 0.0000 0.0564 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0293 0.7537 0.0000 0.0000 0.0000 -0.3743 0.0000 0.0000 0.0000 0.0000 3 C *s -0.0252 -0.1709 0.0000 0.0000 0.0000 -1.8261 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 0.3688 0.5309 -0.0007 0.0000 0.3278 0.4645 -0.2260 -0.3310 5 C *px 0.0000 0.0000 -0.0904 -0.1301 -0.0002 0.0000 0.6026 0.8537 0.8519 1.2476 6 C 2py 0.0000 0.0000 -0.5309 0.3688 0.0003 0.0000 0.4645 -0.3278 -0.3310 0.2260 7 C *py 0.0000 0.0000 0.1301 -0.0904 0.0001 0.0000 0.8537 -0.6026 1.2476 -0.8520 8 C 2pz 0.0000 0.0000 0.0006 0.0004 0.7608 0.0000 0.0001 0.0006 -0.0001 -0.0004 9 C *pz 0.0000 0.0000 -0.0001 -0.0001 0.2493 0.0000 0.0002 0.0011 0.0003 0.0016 10 C *d2- 0.0000 0.0000 0.0132 -0.0092 0.0000 0.0000 -0.0022 0.0016 0.1154 -0.0788 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 12 C *d0 -0.0023 -0.0128 0.0000 0.0000 0.0000 0.0263 0.0000 0.0000 0.0000 0.0000 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 14 C *d2+ 0.0000 0.0000 0.0092 0.0132 0.0000 0.0000 0.0016 0.0022 -0.0788 -0.1154 15 H1 1s -0.0041 0.3574 0.3711 0.5343 0.0000 0.1078 -0.0653 -0.0925 -0.7580 -1.1100 16 H1 *s 0.0042 -0.1373 -0.0888 -0.1278 0.0000 0.9262 -1.1205 -1.5875 0.3350 0.4905 17 H1 *px 0.0022 -0.0262 -0.0083 -0.0120 0.0000 -0.0017 0.0012 0.0017 -0.0062 -0.0090 18 H1 *py 0.0000 0.0000 -0.0127 0.0088 0.0000 0.0000 0.0116 -0.0082 0.0690 -0.0471 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 20 H2 1s -0.0041 0.3574 0.2771 -0.5885 0.0000 0.1078 0.1128 -0.0103 1.3403 -0.1014 21 H2 *s 0.0042 -0.1373 -0.0663 0.1408 0.0000 0.9262 1.9350 -0.1766 -0.5923 0.0448 22 H2 *px -0.0011 0.0131 0.0153 -0.0009 0.0000 0.0009 0.0021 0.0122 0.0000 0.0726 23 H2 *py -0.0019 0.0227 -0.0016 -0.0148 0.0000 0.0015 0.0011 -0.0073 -0.0126 -0.0410 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0001 25 H5 1s -0.0041 0.3574 -0.6482 0.0543 0.0000 0.1078 -0.0475 0.1028 -0.5824 1.2115 26 H5 *s 0.0042 -0.1373 0.1551 -0.0130 0.0000 0.9262 -0.8146 1.7641 0.2574 -0.5354 27 H5 *px -0.0011 0.0131 -0.0062 0.0140 0.0000 0.0009 0.0108 0.0061 0.0676 0.0264 28 H5 *py 0.0019 -0.0227 0.0133 0.0067 0.0000 -0.0015 0.0072 0.0014 0.0336 0.0267 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0001 0.0000 Molecular Charges: ------------------ Mulliken charges per centre and basis function type --------------------------------------------------- C H1 H2 H5 alpha beta alpha beta alpha beta alpha beta 1s 1.0058 1.0052 0.6002 0.6441 0.6002 0.6441 0.6002 0.6441 2s 0.7858 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2px 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2pz 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *s -0.1594 -0.1640 -0.1634 -0.1610 -0.1634 -0.1610 -0.1634 -0.1610 *px -0.1265 -0.1332 0.0095 0.0088 0.0044 0.0044 0.0044 0.0044 *pz 0.0662 0.0000 0.0059 0.0000 0.0059 0.0000 0.0059 0.0000 *py -0.1265 -0.1332 0.0027 0.0029 0.0078 0.0073 0.0078 0.0073 *d2+ 0.0039 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d0 -0.0017 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 *d2- 0.0039 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 3.6351 2.5158 0.4550 0.4947 0.4550 0.4947 0.4550 0.4947 Total 6.1509 0.9497 0.9497 0.9497 Charge -0.1509 0.0503 0.0503 0.0503 Total electronic charge= 9.000000 Total charge= 0.000000 Molecular orbitals: ------------------- Title: Natural orbitals Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -10.1887 -0.4109 -0.4109 -0.6637 -0.1417 0.4762 0.3513 0.3514 1.2698 0.3306 Occ. No. 2.0000 1.9997 1.9997 1.9987 1.0000 0.0013 0.0003 0.0003 0.0000 0.0000 1 C 1s -1.0057 0.0000 0.0000 0.0073 0.0000 -0.0988 0.0000 0.0000 0.9472 -0.1335 2 C 2s -0.0176 0.0000 0.0000 -0.7800 0.0000 -1.0026 0.0000 0.0000 4.0816 -0.8997 3 C *s 0.0239 0.0000 0.0000 0.1684 0.0000 -0.1169 0.0000 0.0000 -5.6958 -0.5852 4 C 2px 0.0000 -0.3934 -0.5311 0.0000 -0.0009 0.0000 -0.8081 -0.9437 0.0000 0.0000 5 C *px 0.0000 0.0920 0.1242 0.0000 -0.0001 0.0000 -0.2121 -0.2477 0.0000 0.0000 6 C 2py 0.0000 0.5311 -0.3934 0.0000 0.0004 0.0000 -0.9437 0.8082 -0.0001 0.0000 7 C *py 0.0000 -0.1242 0.0920 0.0000 0.0000 0.0000 -0.2477 0.2120 0.0001 0.0000 8 C 2pz 0.0000 -0.0006 -0.0003 0.0000 0.9175 0.0000 -0.0004 -0.0013 0.0000 0.0000 9 C *pz 0.0000 0.0001 0.0001 0.0000 0.0778 0.0000 -0.0001 -0.0003 0.0000 0.0000 10 C *d2- 0.0000 -0.0136 0.0101 0.0000 0.0000 0.0000 0.0583 -0.0499 0.0000 0.0000 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0002 0.0003 12 C *d0 0.0021 0.0000 0.0000 -0.0012 0.0000 -0.5476 0.0000 0.0000 0.2105 0.4283 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0001 0.0000 -0.0004 -0.0007 14 C *d2+ 0.0000 -0.0101 -0.0136 0.0000 0.0000 0.0000 -0.0499 -0.0583 0.0000 0.0000 15 H1 1s 0.0101 -0.3786 -0.5110 -0.3441 0.0000 0.5180 0.8183 0.9555 0.2565 -0.3694 16 H1 *s -0.0067 0.0950 0.1283 0.1378 0.0000 0.0206 0.2259 0.2638 0.5950 1.0397 17 H1 *px -0.0027 0.0085 0.0115 0.0266 0.0000 0.0197 -0.0173 -0.0202 0.3673 -0.1286 18 H1 *py 0.0000 0.0120 -0.0089 0.0000 0.0000 0.0000 0.0374 -0.0321 0.0000 0.0000 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 0.0004 -0.0001 20 H2 1s 0.0101 -0.2533 0.5833 -0.3441 0.0000 0.5180 -1.2366 0.2309 0.2564 -0.3694 21 H2 *s -0.0067 0.0636 -0.1464 0.1378 0.0000 0.0207 -0.3414 0.0637 0.5950 1.0396 22 H2 *px 0.0014 -0.0147 0.0014 -0.0133 0.0000 -0.0099 -0.0052 0.0444 -0.1836 0.0643 23 H2 *py 0.0024 0.0019 0.0144 -0.0231 0.0000 -0.0171 -0.0272 -0.0200 -0.3181 0.1114 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 25 H5 1s 0.0101 0.6318 -0.0724 -0.3441 0.0000 0.5180 0.4183 -1.1864 0.2565 -0.3694 26 H5 *s -0.0067 -0.1586 0.0182 0.1378 0.0000 0.0206 0.1155 -0.3275 0.5950 1.0397 27 H5 *px 0.0014 0.0056 -0.0137 -0.0133 0.0000 -0.0099 0.0447 0.0017 -0.1836 0.0643 28 H5 *py -0.0024 -0.0132 -0.0060 0.0231 0.0000 0.0171 0.0156 0.0299 0.3181 -0.1114 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 -0.0003 0.0001 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.4745 0.4933 0.5918 0.6111 0.5078 1.1710 1.5619 0.9806 1.5301 0.9806 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3094 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.0000 0.0000 0.0000 0.0000 0.0000 -1.7207 0.0000 0.0000 0.0000 0.0000 3 C *s 0.0000 -0.0001 -0.0001 0.0000 -0.0001 2.0674 0.0000 0.0000 0.0000 0.0000 4 C 2px -0.1129 0.2378 0.9129 0.9563 -0.0014 0.0000 0.3528 0.0000 0.3500 0.0000 5 C *px 0.1291 -0.5672 -1.7086 -1.8456 0.0017 0.0000 1.2672 0.0002 1.4620 0.0001 6 C 2py -0.2970 0.6167 0.7410 -0.8966 0.0006 0.0000 0.3756 0.0000 -0.2705 0.0000 7 C *py 0.4430 -1.1047 -1.4825 1.7382 -0.0008 0.0000 1.4550 -0.0001 -1.3038 0.0000 8 C 2pz 0.0000 0.0000 0.0006 0.0013 1.4842 0.0000 0.0002 0.0000 0.0005 0.0000 9 C *pz -0.0001 -0.0001 -0.0010 -0.0026 -1.7776 0.0000 0.0006 0.0000 0.0020 0.0000 10 C *d2- 0.0181 -0.0844 -0.1339 0.1530 0.0000 0.0000 -0.8106 -0.0006 0.6935 0.0000 11 C *d1- 0.0000 -0.0001 -0.0001 0.0002 0.0000 0.0006 -0.0005 0.5745 0.0010 0.2953 12 C *d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.7769 0.0000 -0.0009 0.0000 0.0008 13 C *d1+ 0.0000 0.0001 0.0002 0.0001 0.0000 -0.0013 0.0010 -0.2953 0.0005 0.5745 14 C *d2+ 0.0061 0.0695 0.1344 0.1574 0.0000 0.0000 0.7201 0.0001 0.8013 -0.0006 15 H1 1s 0.9737 1.1371 -0.7276 -0.1439 0.0000 1.1581 -1.1892 -0.0001 -1.3175 -0.0001 16 H1 *s -1.4066 -1.2563 1.9202 1.1913 0.0000 -1.1450 -0.3537 -0.0001 -0.4112 0.0000 17 H1 *px -0.0065 -0.0008 0.0197 0.0180 0.0000 0.0902 0.4152 0.0002 0.4365 -0.0003 18 H1 *py 0.0320 -0.0710 -0.0875 0.1058 0.0000 0.0000 -0.3277 -0.0001 0.2984 0.0001 19 H1 *pz 0.0000 0.0000 0.0001 0.0000 0.0336 0.0001 0.0006 -0.1822 0.0003 0.3543 20 H2 1s -1.6612 0.2136 0.0093 0.0745 0.0000 1.1581 1.7462 0.0000 -0.3239 0.0001 21 H2 *s 2.5172 -0.9546 -1.1671 0.2083 0.0000 -1.1450 0.5392 0.0000 -0.1146 0.0000 22 H2 *px -0.0135 0.0148 -0.0311 -0.1326 0.0000 -0.0451 0.2289 0.0002 -0.4245 0.0003 23 H2 *py -0.0095 0.0086 0.0400 0.0697 0.0000 -0.0781 0.5640 -0.0001 0.1391 -0.0001 24 H2 *pz 0.0000 0.0000 -0.0001 -0.0002 0.0336 0.0000 -0.0001 -0.2158 -0.0004 -0.3349 25 H5 1s 0.6874 -1.3506 0.7183 0.0693 0.0000 1.1581 -0.5569 0.0001 1.6414 0.0000 26 H5 *s -1.1106 2.2110 -0.7531 -1.3996 0.0000 -1.1451 -0.1855 0.0001 0.5258 0.0000 27 H5 *px 0.0259 -0.0619 -0.1161 -0.0260 0.0000 -0.0451 -0.4501 -0.0004 0.1440 0.0000 28 H5 *py 0.0052 -0.0177 -0.0676 -0.0427 0.0000 0.0781 -0.0432 0.0001 -0.5268 0.0000 29 H5 *pz 0.0000 0.0000 -0.0001 0.0000 0.0336 -0.0001 -0.0004 0.3979 0.0003 -0.0194 Orbital 21 22 23 24 25 26 27 28 29 Energy 2.1694 1.3547 2.1108 2.0724 1.6015 1.8535 1.8535 2.2044 2.1969 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1s 0.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 C 2s 0.7229 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3 C *s 3.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 C 2px 0.0000 0.0000 -0.5849 -1.6433 0.0000 0.0002 -0.0002 0.2422 0.1072 5 C *px 0.0000 0.0000 0.1688 0.6290 -0.0003 0.0000 0.0001 -0.2939 -0.1457 6 C 2py 0.0000 0.0000 1.6637 -0.5648 0.0004 0.0001 0.0001 0.1207 -0.1988 7 C *py 0.0000 0.0000 -0.5763 0.2331 0.0001 0.0000 0.0001 -0.1519 0.2769 8 C 2pz 0.0000 0.0000 -0.0013 -0.0013 0.3821 0.0000 0.0000 0.0003 0.0002 9 C *pz 0.0000 0.0000 0.0004 0.0006 0.2674 0.0000 0.0000 -0.0002 -0.0003 10 C *d2- 0.0000 0.0000 -0.5653 0.1611 0.0000 -0.0001 -0.0007 -0.6425 1.2206 11 C *d1- -0.0007 0.0000 -0.0007 0.0000 0.0000 0.5983 0.8157 0.0002 0.0012 12 C *d0 -0.9408 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0016 0.0000 0.0000 13 C *d1+ 0.0016 0.0000 0.0000 -0.0005 0.0000 0.8157 -0.5983 0.0013 0.0001 14 C *d2+ 0.0000 0.0000 -0.2148 -0.4996 -0.0002 -0.0008 -0.0001 1.2341 0.6387 15 H1 1s -1.6499 0.0000 0.3872 0.9482 0.0000 -0.0003 0.0004 -1.0757 -0.5508 16 H1 *s 0.0714 0.0000 -0.0005 -0.0185 -0.0002 0.0001 -0.0002 0.8433 0.4401 17 H1 *px 0.9372 0.0000 -0.4352 -1.2062 0.0009 0.0008 -0.0007 0.1372 0.0575 18 H1 *py 0.0000 -0.5939 0.2676 -0.0910 -0.0003 -0.0004 -0.0001 0.4505 -0.8569 19 H1 *pz 0.0009 0.0003 -0.0005 -0.0014 -0.6674 -0.7262 0.5327 0.0000 0.0004 20 H2 1s -1.6499 0.0000 0.6988 -0.7435 0.0000 0.0002 -0.0004 1.0211 -0.6343 21 H2 *s 0.0714 0.0000 -0.0200 0.0167 0.0001 0.0000 0.0003 -0.8032 0.5096 22 H2 *px -0.4686 -0.5143 0.2419 -0.6347 0.0007 -0.0006 -0.0004 0.5164 0.6758 23 H2 *py -0.8117 0.2970 0.8365 -0.7427 0.0000 0.0004 0.0002 -0.1516 -0.4623 24 H2 *pz -0.0001 -0.0006 -0.0002 -0.0004 -0.6674 0.8244 0.3626 0.0005 0.0006 25 H5 1s -1.6500 0.0000 -1.0862 -0.2046 0.0000 0.0002 0.0000 0.0546 1.1851 26 H5 *s 0.0714 0.0000 0.0206 0.0018 0.0000 -0.0002 -0.0001 -0.0401 -0.9496 27 H5 *px -0.4686 0.5143 -0.5895 -0.3560 0.0005 0.0001 0.0005 0.8482 0.0250 28 H5 *py 0.8116 0.2969 1.1386 0.0781 -0.0004 0.0000 -0.0005 0.4779 -0.1241 29 H5 *pz -0.0008 0.0004 -0.0010 -0.0005 -0.6675 -0.0982 -0.8952 0.0002 0.0002 Molecular Properties: --------------------- Charge (e): = 0.0000 Dipole Moment (Debye): Origin of the operator (Ang)= 0.0000 0.0000 0.0000 X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 Quadrupole Moment (Debye*Ang): Origin of the operator (Ang)= -0.0020 0.0000 1.4825 XX= -7.1220 XY= 0.0000 XZ= 0.0015 YY= -7.1220 YZ= -0.0007 ZZ= -8.7010 In traceless form (Debye*Ang) XX= 0.7894 XY= 0.0000 XZ= 0.0023 YY= 0.7895 YZ= -0.0010 ZZ= -1.5789 --- Stop Module: last_energy at Fri Oct 7 14:29:51 2016 /rc=0 --- --- Stop Module: auto at Fri Oct 7 14:29:52 2016 /rc=0 --- Happy landing! --- Stop Module: auto at Fri Oct 7 14:29:52 2016 /rc=0 ---