Startfile from command line: no_frozen_water.in *********************************************************** * TeraChem v1.9-2020.03-dev * * Hg Version: 7dbe990bfade * * Development Version * * Compiled without textures * * Chemistry at the Speed of Graphics! * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * * * *********************************************************** *********************************************************** * Compiled by jenkins Wed Mar 4 02:50:30 PST 2020 * * Supported architectures: sm_30 sm_35 sm_52 sm_61 sm_70 * * Cuda compilation tools, release 9.0, V9.0.176 * *********************************************************** Job started Sat Mar 7 16:41:03 2020 On fire-09-04 (available memory: 18469 MB) ######################################### RUNTIME INFO ########################################## terachem no_frozen_water.in NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.39 Sat Feb 9 19:19:37 CST 2019 GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-39) (GCC) linux-vdso.so.1 => (0x00007ffcbdbfa000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007fa40b317000) libdftbplus.so => 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(0x00007fa3cd2fb000) libsvml.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libsvml.so (0x00007fa3cc43c000) libiomp5.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libiomp5.so (0x00007fa3cc0fa000) libintlc.so.5 => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libintlc.so.5 (0x00007fa3cbe9b000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007fa3cbc92000) libirng.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libirng.so (0x00007fa3cba8a000) libnvidia-fatbinaryloader.so.418.39 => /usr/lib64/libnvidia-fatbinaryloader.so.418.39 (0x00007fa3cb83b000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007fa3cb62a000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007fa3cb426000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007fa3cb20c000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007fa3cafef000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007fa3cadc7000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007fa3cab90000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007fa3ca92e000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007fa3ca72a000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176 TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 14 AVAILABLE: 986 ************************************************************** Jobname: P60 Scratch directory: scr_no_frozen_water Random number seed: 26526640 XYZ coordinates P60.rst7 Amber prmtop file GYC-A_spcfw_sphere.prmtop QM index file qmindices.dat Molden File Output: scr_no_frozen_water/P60.molden Using basis set: 6-31gs Initial guess for CASSCF will be loaded from c0.casscf dmrgstart not found cibox_start not found Spin multiplicity: 1 DIIS will use up to 10 vectors. Condition number limit for the DIIS overlap matrix is 0 WF convergence threshold: 1.00e+04 Using DIIS algorithm to converge WF Maximum number of SCF iterations: 0 Incremental fock with rebuild every 8 iterations Will switch to conventional Fock if diffuse functions are detected X-matrix tolerance: 1.00e-04 PRECISION: DOUBLE Using fractional orbital occupations Fractional occupations determined by gaussian broadening 55 occupied orbitals will have integer occupation 3 occupied orbitals will have fractional occupation kT is set to 0.300 a.u. DFT Functional requested: hf Method: Hartree-Fock with dispersion correction Wavefunction: RESTRICTED DFT-D code reimplemented following the code by S.Grimme, University Bonn based on DFTD3 V3.2 Rev 0 Please cite DFT-D3 work done with this code as: S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132 (2010), 154104 If used with BJ-damping cite also S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 For DFT-D2 the reference is S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 Initial guess generated by maximum overlap Using OpenMM. QM/MM is enabled. The energies and gradients will have MM components, but this will be computed by OpenMM. ******************************************** ******* RUNNING GEOMETRY OPTMIZATION ******* ******************************************** Geometry optimization parameters: Max number of optimization cycles: 2000 Convergence threshold (Max grad component): 4.50e-04 Convergence threshold (energy change): 1.00e-06 Optimization will be performed in internal (Hybrid-DLC) coordinates Maximum of RMSD change allowed between steps is 0.500000 using L-BFGS method Optimization checkpoint file will be dumped every 10 cycles Atomic displacement in finite-difference Hessian (Bohr) 0.003000 Each step will be scaled by 1.00 Maximum step size in internal coordinates 0.50 Minimization SCF guess will be regenerated every 10 steps Job started from scratch SCF: Initial guess is taken from previous step *************WARNING*************** Unrecognized or unnecessary keywords: These are being ignored. casscfmicroconvthre 1e-2 casscfmacroconvthre 1e-2 *********************************** using 1 out of 1 CUDA devices Device 0: TITAN X (Pascal), 12196MB, CC 6.1 -- CPU THREAD 0 ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 5000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 18111.38 MegaWords GPU Memory Available: 1268.51 MegaWords Maximum recommended basis set size: 13300 basis functions (limited by GPU memory) ------------------------------------------------------------------- REMARK Using OpenMM platform CPU Made it passed OpenMM system construction Number of QM atoms: 27 (including 0 link atoms) Number of MM atoms: 6001 Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 9277MB Basis set: 6-31gs Total atoms: 27 Total charge: -1 Total electrons: 114 (57-alpha, 57-beta) Number electrons modeled by ECPs: 0 Total orbitals: 262 Total AO shells: 118 (70 S-shells; 32 P-shells; 16 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 996.967859504910 a.u. Number of MM atoms: 6001 Total charge from MM point charges: 1.00e ------------------------------------------------------- 0 additional frames found in ------------------------------------------------------- *********************************************************************** ** ** ** DL-FIND ** ** Geometry Optimisation ** ** written by Johannes Kaestner, in 2006 ** ** Copyright: STFC Daresbury Laboratory ** ** Revision: 406 $ ** ** ** *********************************************************************** Residue member list: 0 : 1 1 1 1 1 1 1 1 1 1 10 : 1 1 1 1 1 1 1 1 1 1 20 : 1 1 1 1 1 1 1 2 3 3 30 : 3 4 4 4 5 5 5 6 6 6 40 : 7 7 7 8 8 8 9 9 9 10 50 : 10 10 11 11 11 12 12 12 13 13 60 : 13 14 14 14 15 15 15 16 16 16 70 : 17 17 17 18 18 18 19 19 19 20 80 : 20 20 21 21 21 22 22 22 23 23 90 : 23 24 24 24 25 25 25 26 26 26 100 : 27 27 27 28 28 28 29 29 29 30 110 : 30 30 31 31 31 32 32 32 33 33 120 : 33 34 34 34 35 35 35 36 36 36 130 : 37 37 37 38 38 38 39 39 39 40 140 : 40 40 41 41 41 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1801 1801 1801 5440 : 1802 1802 1802 1803 1803 1803 1804 1804 1804 1805 5450 : 1805 1805 1806 1806 1806 1807 1807 1807 1808 1808 5460 : 1808 1809 1809 1809 1810 1810 1810 1811 1811 1811 5470 : 1812 1812 1812 1813 1813 1813 1814 1814 1814 1815 5480 : 1815 1815 1816 1816 1816 1817 1817 1817 1818 1818 5490 : 1818 1819 1819 1819 1820 1820 1820 1821 1821 1821 5500 : 1822 1822 1822 1823 1823 1823 1824 1824 1824 1825 5510 : 1825 1825 1826 1826 1826 1827 1827 1827 1828 1828 5520 : 1828 1829 1829 1829 1830 1830 1830 1831 1831 1831 5530 : 1832 1832 1832 1833 1833 1833 1834 1834 1834 1835 5540 : 1835 1835 1836 1836 1836 1837 1837 1837 1838 1838 5550 : 1838 1839 1839 1839 1840 1840 1840 1841 1841 1841 5560 : 1842 1842 1842 1843 1843 1843 1844 1844 1844 1845 5570 : 1845 1845 1846 1846 1846 1847 1847 1847 1848 1848 5580 : 1848 1849 1849 1849 1850 1850 1850 1851 1851 1851 5590 : 1852 1852 1852 1853 1853 1853 1854 1854 1854 1855 5600 : 1855 1855 1856 1856 1856 1857 1857 1857 1858 1858 5610 : 1858 1859 1859 1859 1860 1860 1860 1861 1861 1861 5620 : 1862 1862 1862 1863 1863 1863 1864 1864 1864 1865 5630 : 1865 1865 1866 1866 1866 1867 1867 1867 1868 1868 5640 : 1868 1869 1869 1869 1870 1870 1870 1871 1871 1871 5650 : 1872 1872 1872 1873 1873 1873 1874 1874 1874 1875 5660 : 1875 1875 1876 1876 1876 1877 1877 1877 1878 1878 5670 : 1878 1879 1879 1879 1880 1880 1880 1881 1881 1881 5680 : 1882 1882 1882 1883 1883 1883 1884 1884 1884 1885 5690 : 1885 1885 1886 1886 1886 1887 1887 1887 1888 1888 5700 : 1888 1889 1889 1889 1890 1890 1890 1891 1891 1891 5710 : 1892 1892 1892 1893 1893 1893 1894 1894 1894 1895 5720 : 1895 1895 1896 1896 1896 1897 1897 1897 1898 1898 5730 : 1898 1899 1899 1899 1900 1900 1900 1901 1901 1901 5740 : 1902 1902 1902 1903 1903 1903 1904 1904 1904 1905 5750 : 1905 1905 1906 1906 1906 1907 1907 1907 1908 1908 5760 : 1908 1909 1909 1909 1910 1910 1910 1911 1911 1911 5770 : 1912 1912 1912 1913 1913 1913 1914 1914 1914 1915 5780 : 1915 1915 1916 1916 1916 1917 1917 1917 1918 1918 5790 : 1918 1919 1919 1919 1920 1920 1920 1921 1921 1921 5800 : 1922 1922 1922 1923 1923 1923 1924 1924 1924 1925 5810 : 1925 1925 1926 1926 1926 1927 1927 1927 1928 1928 5820 : 1928 1929 1929 1929 1930 1930 1930 1931 1931 1931 5830 : 1932 1932 1932 1933 1933 1933 1934 1934 1934 1935 5840 : 1935 1935 1936 1936 1936 1937 1937 1937 1938 1938 5850 : 1938 1939 1939 1939 1940 1940 1940 1941 1941 1941 5860 : 1942 1942 1942 1943 1943 1943 1944 1944 1944 1945 5870 : 1945 1945 1946 1946 1946 1947 1947 1947 1948 1948 5880 : 1948 1949 1949 1949 1950 1950 1950 1951 1951 1951 5890 : 1952 1952 1952 1953 1953 1953 1954 1954 1954 1955 5900 : 1955 1955 1956 1956 1956 1957 1957 1957 1958 1958 5910 : 1958 1959 1959 1959 1960 1960 1960 1961 1961 1961 5920 : 1962 1962 1962 1963 1963 1963 1964 1964 1964 1965 5930 : 1965 1965 1966 1966 1966 1967 1967 1967 1968 1968 5940 : 1968 1969 1969 1969 1970 1970 1970 1971 1971 1971 5950 : 1972 1972 1972 1973 1973 1973 1974 1974 1974 1975 5960 : 1975 1975 1976 1976 1976 1977 1977 1977 1978 1978 5970 : 1978 1979 1979 1979 1980 1980 1980 1981 1981 1981 5980 : 1982 1982 1982 1983 1983 1983 1984 1984 1984 1985 5990 : 1985 1985 1986 1986 1986 1987 1987 1987 1988 1988 6000 : 1988 1989 1989 1989 1990 1990 1990 1991 1991 1991 6010 : 1992 1992 1992 1993 1993 1993 1994 1994 1994 1995 6020 : 1995 1995 1996 1996 1996 1997 1997 1997 Generating new HDLC for 1997 residues Located a new residue for HDLC Residue number is 1 Number of atoms it contains 27 Atoms: 1 2 3 4 5 6 7 8 9 10 Atoms: 11 12 13 14 15 16 17 18 19 20 Atoms: 21 22 23 24 25 26 27 Found constraint between atoms 7 11 12 14 Found constraint between atoms 11 12 14 15 Generating HDLC for residue 1 Considering constraint (type 3): 7 11 12 14 Considering constraint (type 3): 11 12 14 15 Dot-product about 1 is 0.29056892 Dot-product about 3 is 0.11637568 Dot-product about 6 is 0.99988617 System near planar - making improper Dot-product about 8 is 0.99720038 System near planar - making improper Dot-product about 9 is 0.99975468 System near planar - making improper Dot-product about 11 is 0.99993225 System near planar - making improper Dot-product about 12 is 0.99847515 System near planar - making improper Dot-product about 14 is 0.99882657 System near planar - making improper Dot-product about 15 is 0.99999887 System near planar - making improper Dot-product about 17 is 0.99847579 System near planar - making improper Dot-product about 19 is 0.99989026 System near planar - making improper Dot-product about 21 is 0.99999962 System near planar - making improper Dot-product about 23 is 0.99998978 System near planar - making improper Constraining torsion 27: 7 11 12 14 Constraining torsion 31: 11 12 14 15 The system has 81 degrees of freedom, and 81 non-zero eigenvalues Located a new residue for HDLC Residue number is 2 Number of atoms it contains 16 Atoms: 28 332 333 334 1298 1299 1300 2846 2847 2848 Atoms: 2876 2877 2878 4664 4665 4666 Adding inter fragment connction 5 1 Adding inter fragment connction 8 1 Adding inter fragment connction 11 1 Adding inter fragment connction 3 11 Adding inter fragment connction 14 1 Generating HDLC for residue 2 Dot-product about 1 is -0.10669821 Dot-product about 5 is 0.97936175 System near planar - making improper Dot-product about 8 is 0.99966942 System near planar - making improper Dot-product about 11 is -0.26514600 Dot-product about 14 is 0.99167583 System near planar - making improper The system has 48 degrees of freedom, and 48 non-zero eigenvalues Located a new residue for HDLC Residue number is 3 Number of atoms it contains 3 Atoms: 29 30 31 Generating HDLC for residue 3 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 4 Number of atoms it contains 3 Atoms: 32 33 34 Generating HDLC for residue 4 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 5 Number of atoms it contains 3 Atoms: 35 36 37 Generating HDLC for residue 5 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 6 Number of atoms it contains 3 Atoms: 38 39 40 Generating HDLC for residue 6 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 7 Number of atoms it contains 3 Atoms: 41 42 43 Generating HDLC for residue 7 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 8 Number of atoms it contains 3 Atoms: 44 45 46 Generating HDLC for residue 8 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 9 Number of atoms it contains 3 Atoms: 47 48 49 Generating HDLC for residue 9 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 10 Number of atoms it contains 3 Atoms: 50 51 52 Generating HDLC for residue 10 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 11 Number of atoms it contains 3 Atoms: 53 54 55 Generating HDLC for residue 11 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 12 Number of atoms it contains 3 Atoms: 56 57 58 Generating HDLC for residue 12 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 13 Number of atoms it contains 3 Atoms: 59 60 61 Generating HDLC for residue 13 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 14 Number of atoms it contains 3 Atoms: 62 63 64 Generating HDLC for residue 14 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 15 Number of atoms it contains 3 Atoms: 65 66 67 Generating HDLC for residue 15 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 16 Number of atoms it contains 3 Atoms: 68 69 70 Generating HDLC for residue 16 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 17 Number of atoms it contains 3 Atoms: 71 72 73 Generating HDLC for residue 17 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 18 Number of atoms it contains 3 Atoms: 74 75 76 Generating HDLC for residue 18 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 19 Number of atoms it contains 3 Atoms: 77 78 79 Generating HDLC for residue 19 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 20 Number of atoms it contains 3 Atoms: 80 81 82 Generating HDLC for residue 20 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 21 Number of atoms it contains 3 Atoms: 83 84 85 Generating HDLC for residue 21 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 22 Number of atoms it contains 3 Atoms: 86 87 88 Generating HDLC for residue 22 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 23 Number of atoms it contains 3 Atoms: 89 90 91 Generating HDLC for residue 23 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 24 Number of atoms it contains 3 Atoms: 92 93 94 Generating HDLC for residue 24 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 25 Number of atoms it contains 3 Atoms: 95 96 97 Generating HDLC for residue 25 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 26 Number of atoms it contains 3 Atoms: 98 99 100 Generating HDLC for residue 26 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 27 Number of atoms it contains 3 Atoms: 101 102 103 Generating HDLC for residue 27 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 28 Number of atoms it contains 3 Atoms: 104 105 106 Generating HDLC for residue 28 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 29 Number of atoms it contains 3 Atoms: 107 108 109 Generating HDLC for residue 29 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 30 Number of atoms it contains 3 Atoms: 110 111 112 Generating HDLC for residue 30 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 31 Number of atoms it contains 3 Atoms: 113 114 115 Generating HDLC for residue 31 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 32 Number of atoms it contains 3 Atoms: 116 117 118 Generating HDLC for residue 32 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 33 Number of atoms it contains 3 Atoms: 119 120 121 Generating HDLC for residue 33 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 34 Number of atoms it contains 3 Atoms: 122 123 124 Generating HDLC for residue 34 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 35 Number of atoms it contains 3 Atoms: 125 126 127 Generating HDLC for residue 35 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 36 Number of atoms it contains 3 Atoms: 128 129 130 Generating HDLC for residue 36 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 37 Number of atoms it contains 3 Atoms: 131 132 133 Generating HDLC for residue 37 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 38 Number of atoms it contains 3 Atoms: 134 135 136 Generating HDLC for residue 38 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 39 Number of atoms it contains 3 Atoms: 137 138 139 Generating HDLC for residue 39 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 40 Number of atoms it contains 3 Atoms: 140 141 142 Generating HDLC for residue 40 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 41 Number of atoms it contains 3 Atoms: 143 144 145 Generating HDLC for residue 41 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 42 Number of atoms it contains 3 Atoms: 146 147 148 Generating HDLC for residue 42 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 43 Number of atoms it contains 3 Atoms: 149 150 151 Generating HDLC for residue 43 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 44 Number of atoms it contains 3 Atoms: 152 153 154 Generating HDLC for residue 44 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 45 Number of atoms it contains 3 Atoms: 155 156 157 Generating HDLC for residue 45 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 46 Number of atoms it contains 3 Atoms: 158 159 160 Generating HDLC for residue 46 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 47 Number of atoms it contains 3 Atoms: 161 162 163 Generating HDLC for residue 47 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 48 Number of atoms it contains 3 Atoms: 164 165 166 Generating HDLC for residue 48 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 49 Number of atoms it contains 3 Atoms: 167 168 169 Generating HDLC for residue 49 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 50 Number of atoms it contains 3 Atoms: 170 171 172 Generating HDLC for residue 50 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 51 Number of atoms it contains 3 Atoms: 173 174 175 Generating HDLC for residue 51 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 52 Number of atoms it contains 3 Atoms: 176 177 178 Generating HDLC for residue 52 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 53 Number of atoms it contains 3 Atoms: 179 180 181 Generating HDLC for residue 53 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 54 Number of atoms it contains 3 Atoms: 182 183 184 Generating HDLC for residue 54 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 55 Number of atoms it contains 3 Atoms: 185 186 187 Generating HDLC for residue 55 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 56 Number of atoms it contains 3 Atoms: 188 189 190 Generating HDLC for residue 56 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 57 Number of atoms it contains 3 Atoms: 191 192 193 Generating HDLC for residue 57 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 58 Number of atoms it contains 3 Atoms: 194 195 196 Generating HDLC for residue 58 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 59 Number of atoms it contains 3 Atoms: 197 198 199 Generating HDLC for residue 59 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 60 Number of atoms it contains 3 Atoms: 200 201 202 Generating HDLC for residue 60 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 61 Number of atoms it contains 3 Atoms: 203 204 205 Generating HDLC for residue 61 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 62 Number of atoms it contains 3 Atoms: 206 207 208 Generating HDLC for residue 62 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 63 Number of atoms it contains 3 Atoms: 209 210 211 Generating HDLC for residue 63 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 64 Number of atoms it contains 3 Atoms: 212 213 214 Generating HDLC for residue 64 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 65 Number of atoms it contains 3 Atoms: 215 216 217 Generating HDLC for residue 65 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 66 Number of atoms it contains 3 Atoms: 218 219 220 Generating HDLC for residue 66 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 67 Number of atoms it contains 3 Atoms: 221 222 223 Generating HDLC for residue 67 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 68 Number of atoms it contains 3 Atoms: 224 225 226 Generating HDLC for residue 68 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 69 Number of atoms it contains 3 Atoms: 227 228 229 Generating HDLC for residue 69 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 70 Number of atoms it contains 3 Atoms: 230 231 232 Generating HDLC for residue 70 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 71 Number of atoms it contains 3 Atoms: 233 234 235 Generating HDLC for residue 71 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 72 Number of atoms it contains 3 Atoms: 236 237 238 Generating HDLC for residue 72 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 73 Number of atoms it contains 3 Atoms: 239 240 241 Generating HDLC for residue 73 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 74 Number of atoms it contains 3 Atoms: 242 243 244 Generating HDLC for residue 74 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 75 Number of atoms it contains 3 Atoms: 245 246 247 Generating HDLC for residue 75 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 76 Number of atoms it contains 3 Atoms: 248 249 250 Generating HDLC for residue 76 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 77 Number of atoms it contains 3 Atoms: 251 252 253 Generating HDLC for residue 77 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 78 Number of atoms it contains 3 Atoms: 254 255 256 Generating HDLC for residue 78 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 79 Number of atoms it contains 3 Atoms: 257 258 259 Generating HDLC for residue 79 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 80 Number of atoms it contains 3 Atoms: 260 261 262 Generating HDLC for residue 80 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 81 Number of atoms it contains 3 Atoms: 263 264 265 Generating HDLC for residue 81 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 82 Number of atoms it contains 3 Atoms: 266 267 268 Generating HDLC for residue 82 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 83 Number of atoms it contains 3 Atoms: 269 270 271 Generating HDLC for residue 83 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 84 Number of atoms it contains 3 Atoms: 272 273 274 Generating HDLC for residue 84 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 85 Number of atoms it contains 3 Atoms: 275 276 277 Generating HDLC for residue 85 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 86 Number of atoms it contains 3 Atoms: 278 279 280 Generating HDLC for residue 86 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 87 Number of atoms it contains 3 Atoms: 281 282 283 Generating HDLC for residue 87 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 88 Number of atoms it contains 3 Atoms: 284 285 286 Generating HDLC for residue 88 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 89 Number of atoms it contains 3 Atoms: 287 288 289 Generating HDLC for residue 89 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 90 Number of atoms it contains 3 Atoms: 290 291 292 Generating HDLC for residue 90 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 91 Number of atoms it contains 3 Atoms: 293 294 295 Generating HDLC for residue 91 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 92 Number of atoms it contains 3 Atoms: 296 297 298 Generating HDLC for residue 92 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 93 Number of atoms it contains 3 Atoms: 299 300 301 Generating HDLC for residue 93 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 94 Number of atoms it contains 3 Atoms: 302 303 304 Generating HDLC for residue 94 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 95 Number of atoms it contains 3 Atoms: 305 306 307 Generating HDLC for residue 95 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 96 Number of atoms it contains 3 Atoms: 308 309 310 Generating HDLC for residue 96 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 97 Number of atoms it contains 3 Atoms: 311 312 313 Generating HDLC for residue 97 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 98 Number of atoms it contains 3 Atoms: 314 315 316 Generating HDLC for residue 98 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 99 Number of atoms it contains 3 Atoms: 317 318 319 Generating HDLC for residue 99 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 100 Number of atoms it contains 3 Atoms: 320 321 322 Generating HDLC for residue 100 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 101 Number of atoms it contains 3 Atoms: 323 324 325 Generating HDLC for residue 101 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 102 Number of atoms it contains 3 Atoms: 326 327 328 Generating HDLC for residue 102 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 103 Number of atoms it contains 3 Atoms: 329 330 331 Generating HDLC for residue 103 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 104 Number of atoms it contains 3 Atoms: 335 336 337 Generating HDLC for residue 104 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 105 Number of atoms it contains 3 Atoms: 338 339 340 Generating HDLC for residue 105 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 106 Number of atoms it contains 3 Atoms: 341 342 343 Generating HDLC for residue 106 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 107 Number of atoms it contains 3 Atoms: 344 345 346 Generating HDLC for residue 107 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 108 Number of atoms it contains 3 Atoms: 347 348 349 Generating HDLC for residue 108 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 109 Number of atoms it contains 3 Atoms: 350 351 352 Generating HDLC for residue 109 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 110 Number of atoms it contains 3 Atoms: 353 354 355 Generating HDLC for residue 110 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 111 Number of atoms it contains 3 Atoms: 356 357 358 Generating HDLC for residue 111 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 112 Number of atoms it contains 3 Atoms: 359 360 361 Generating HDLC for residue 112 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 113 Number of atoms it contains 3 Atoms: 362 363 364 Generating HDLC for residue 113 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 114 Number of atoms it contains 3 Atoms: 365 366 367 Generating HDLC for residue 114 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 115 Number of atoms it contains 3 Atoms: 368 369 370 Generating HDLC for residue 115 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 116 Number of atoms it contains 3 Atoms: 371 372 373 Generating HDLC for residue 116 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 117 Number of atoms it contains 3 Atoms: 374 375 376 Generating HDLC for residue 117 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 118 Number of atoms it contains 3 Atoms: 377 378 379 Generating HDLC for residue 118 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 119 Number of atoms it contains 3 Atoms: 380 381 382 Generating HDLC for residue 119 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 120 Number of atoms it contains 3 Atoms: 383 384 385 Generating HDLC for residue 120 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 121 Number of atoms it contains 3 Atoms: 386 387 388 Generating HDLC for residue 121 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 122 Number of atoms it contains 3 Atoms: 389 390 391 Generating HDLC for residue 122 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 123 Number of atoms it contains 3 Atoms: 392 393 394 Generating HDLC for residue 123 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 124 Number of atoms it contains 3 Atoms: 395 396 397 Generating HDLC for residue 124 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 125 Number of atoms it contains 3 Atoms: 398 399 400 Generating HDLC for residue 125 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 126 Number of atoms it contains 3 Atoms: 401 402 403 Generating HDLC for residue 126 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 127 Number of atoms it contains 3 Atoms: 404 405 406 Generating HDLC for residue 127 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 128 Number of atoms it contains 3 Atoms: 407 408 409 Generating HDLC for residue 128 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 129 Number of atoms it contains 3 Atoms: 410 411 412 Generating HDLC for residue 129 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 130 Number of atoms it contains 3 Atoms: 413 414 415 Generating HDLC for residue 130 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 131 Number of atoms it contains 3 Atoms: 416 417 418 Generating HDLC for residue 131 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 132 Number of atoms it contains 3 Atoms: 419 420 421 Generating HDLC for residue 132 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 133 Number of atoms it contains 3 Atoms: 422 423 424 Generating HDLC for residue 133 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 134 Number of atoms it contains 3 Atoms: 425 426 427 Generating HDLC for residue 134 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 135 Number of atoms it contains 3 Atoms: 428 429 430 Generating HDLC for residue 135 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 136 Number of atoms it contains 3 Atoms: 431 432 433 Generating HDLC for residue 136 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 137 Number of atoms it contains 3 Atoms: 434 435 436 Generating HDLC for residue 137 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 138 Number of atoms it contains 3 Atoms: 437 438 439 Generating HDLC for residue 138 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 139 Number of atoms it contains 3 Atoms: 440 441 442 Generating HDLC for residue 139 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 140 Number of atoms it contains 3 Atoms: 443 444 445 Generating HDLC for residue 140 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 141 Number of atoms it contains 3 Atoms: 446 447 448 Generating HDLC for residue 141 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 142 Number of atoms it contains 3 Atoms: 449 450 451 Generating HDLC for residue 142 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 143 Number of atoms it contains 3 Atoms: 452 453 454 Generating HDLC for residue 143 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 144 Number of atoms it contains 3 Atoms: 455 456 457 Generating HDLC for residue 144 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 145 Number of atoms it contains 3 Atoms: 458 459 460 Generating HDLC for residue 145 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 146 Number of atoms it contains 3 Atoms: 461 462 463 Generating HDLC for residue 146 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 147 Number of atoms it contains 3 Atoms: 464 465 466 Generating HDLC for residue 147 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 148 Number of atoms it contains 3 Atoms: 467 468 469 Generating HDLC for residue 148 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 149 Number of atoms it contains 3 Atoms: 470 471 472 Generating HDLC for residue 149 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 150 Number of atoms it contains 3 Atoms: 473 474 475 Generating HDLC for residue 150 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 151 Number of atoms it contains 3 Atoms: 476 477 478 Generating HDLC for residue 151 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 152 Number of atoms it contains 3 Atoms: 479 480 481 Generating HDLC for residue 152 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 153 Number of atoms it contains 3 Atoms: 482 483 484 Generating HDLC for residue 153 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 154 Number of atoms it contains 3 Atoms: 485 486 487 Generating HDLC for residue 154 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 155 Number of atoms it contains 3 Atoms: 488 489 490 Generating HDLC for residue 155 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 156 Number of atoms it contains 3 Atoms: 491 492 493 Generating HDLC for residue 156 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 157 Number of atoms it contains 3 Atoms: 494 495 496 Generating HDLC for residue 157 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 158 Number of atoms it contains 3 Atoms: 497 498 499 Generating HDLC for residue 158 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 159 Number of atoms it contains 3 Atoms: 500 501 502 Generating HDLC for residue 159 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 160 Number of atoms it contains 3 Atoms: 503 504 505 Generating HDLC for residue 160 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 161 Number of atoms it contains 3 Atoms: 506 507 508 Generating HDLC for residue 161 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 162 Number of atoms it contains 3 Atoms: 509 510 511 Generating HDLC for residue 162 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 163 Number of atoms it contains 3 Atoms: 512 513 514 Generating HDLC for residue 163 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 164 Number of atoms it contains 3 Atoms: 515 516 517 Generating HDLC for residue 164 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 165 Number of atoms it contains 3 Atoms: 518 519 520 Generating HDLC for residue 165 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 166 Number of atoms it contains 3 Atoms: 521 522 523 Generating HDLC for residue 166 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 167 Number of atoms it contains 3 Atoms: 524 525 526 Generating HDLC for residue 167 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 168 Number of atoms it contains 3 Atoms: 527 528 529 Generating HDLC for residue 168 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 169 Number of atoms it contains 3 Atoms: 530 531 532 Generating HDLC for residue 169 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 170 Number of atoms it contains 3 Atoms: 533 534 535 Generating HDLC for residue 170 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 171 Number of atoms it contains 3 Atoms: 536 537 538 Generating HDLC for residue 171 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 172 Number of atoms it contains 3 Atoms: 539 540 541 Generating HDLC for residue 172 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 173 Number of atoms it contains 3 Atoms: 542 543 544 Generating HDLC for residue 173 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 174 Number of atoms it contains 3 Atoms: 545 546 547 Generating HDLC for residue 174 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 175 Number of atoms it contains 3 Atoms: 548 549 550 Generating HDLC for residue 175 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 176 Number of atoms it contains 3 Atoms: 551 552 553 Generating HDLC for residue 176 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 177 Number of atoms it contains 3 Atoms: 554 555 556 Generating HDLC for residue 177 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 178 Number of atoms it contains 3 Atoms: 557 558 559 Generating HDLC for residue 178 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 179 Number of atoms it contains 3 Atoms: 560 561 562 Generating HDLC for residue 179 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 180 Number of atoms it contains 3 Atoms: 563 564 565 Generating HDLC for residue 180 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 181 Number of atoms it contains 3 Atoms: 566 567 568 Generating HDLC for residue 181 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 182 Number of atoms it contains 3 Atoms: 569 570 571 Generating HDLC for residue 182 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 183 Number of atoms it contains 3 Atoms: 572 573 574 Generating HDLC for residue 183 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 184 Number of atoms it contains 3 Atoms: 575 576 577 Generating HDLC for residue 184 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 185 Number of atoms it contains 3 Atoms: 578 579 580 Generating HDLC for residue 185 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 186 Number of atoms it contains 3 Atoms: 581 582 583 Generating HDLC for residue 186 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 187 Number of atoms it contains 3 Atoms: 584 585 586 Generating HDLC for residue 187 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 188 Number of atoms it contains 3 Atoms: 587 588 589 Generating HDLC for residue 188 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 189 Number of atoms it contains 3 Atoms: 590 591 592 Generating HDLC for residue 189 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 190 Number of atoms it contains 3 Atoms: 593 594 595 Generating HDLC for residue 190 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 191 Number of atoms it contains 3 Atoms: 596 597 598 Generating HDLC for residue 191 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 192 Number of atoms it contains 3 Atoms: 599 600 601 Generating HDLC for residue 192 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 193 Number of atoms it contains 3 Atoms: 602 603 604 Generating HDLC for residue 193 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 194 Number of atoms it contains 3 Atoms: 605 606 607 Generating HDLC for residue 194 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 195 Number of atoms it contains 3 Atoms: 608 609 610 Generating HDLC for residue 195 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 196 Number of atoms it contains 3 Atoms: 611 612 613 Generating HDLC for residue 196 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 197 Number of atoms it contains 3 Atoms: 614 615 616 Generating HDLC for residue 197 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 198 Number of atoms it contains 3 Atoms: 617 618 619 Generating HDLC for residue 198 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 199 Number of atoms it contains 3 Atoms: 620 621 622 Generating HDLC for residue 199 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 200 Number of atoms it contains 3 Atoms: 623 624 625 Generating HDLC for residue 200 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 201 Number of atoms it contains 3 Atoms: 626 627 628 Generating HDLC for residue 201 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 202 Number of atoms it contains 3 Atoms: 629 630 631 Generating HDLC for residue 202 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 203 Number of atoms it contains 3 Atoms: 632 633 634 Generating HDLC for residue 203 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 204 Number of atoms it contains 3 Atoms: 635 636 637 Generating HDLC for residue 204 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 205 Number of atoms it contains 3 Atoms: 638 639 640 Generating HDLC for residue 205 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 206 Number of atoms it contains 3 Atoms: 641 642 643 Generating HDLC for residue 206 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 207 Number of atoms it contains 3 Atoms: 644 645 646 Generating HDLC for residue 207 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 208 Number of atoms it contains 3 Atoms: 647 648 649 Generating HDLC for residue 208 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 209 Number of atoms it contains 3 Atoms: 650 651 652 Generating HDLC for residue 209 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 210 Number of atoms it contains 3 Atoms: 653 654 655 Generating HDLC for residue 210 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 211 Number of atoms it contains 3 Atoms: 656 657 658 Generating HDLC for residue 211 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 212 Number of atoms it contains 3 Atoms: 659 660 661 Generating HDLC for residue 212 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 213 Number of atoms it contains 3 Atoms: 662 663 664 Generating HDLC for residue 213 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 214 Number of atoms it contains 3 Atoms: 665 666 667 Generating HDLC for residue 214 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 215 Number of atoms it contains 3 Atoms: 668 669 670 Generating HDLC for residue 215 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 216 Number of atoms it contains 3 Atoms: 671 672 673 Generating HDLC for residue 216 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 217 Number of atoms it contains 3 Atoms: 674 675 676 Generating HDLC for residue 217 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 218 Number of atoms it contains 3 Atoms: 677 678 679 Generating HDLC for residue 218 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 219 Number of atoms it contains 3 Atoms: 680 681 682 Generating HDLC for residue 219 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 220 Number of atoms it contains 3 Atoms: 683 684 685 Generating HDLC for residue 220 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 221 Number of atoms it contains 3 Atoms: 686 687 688 Generating HDLC for residue 221 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 222 Number of atoms it contains 3 Atoms: 689 690 691 Generating HDLC for residue 222 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 223 Number of atoms it contains 3 Atoms: 692 693 694 Generating HDLC for residue 223 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 224 Number of atoms it contains 3 Atoms: 695 696 697 Generating HDLC for residue 224 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 225 Number of atoms it contains 3 Atoms: 698 699 700 Generating HDLC for residue 225 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 226 Number of atoms it contains 3 Atoms: 701 702 703 Generating HDLC for residue 226 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 227 Number of atoms it contains 3 Atoms: 704 705 706 Generating HDLC for residue 227 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 228 Number of atoms it contains 3 Atoms: 707 708 709 Generating HDLC for residue 228 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 229 Number of atoms it contains 3 Atoms: 710 711 712 Generating HDLC for residue 229 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 230 Number of atoms it contains 3 Atoms: 713 714 715 Generating HDLC for residue 230 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 231 Number of atoms it contains 3 Atoms: 716 717 718 Generating HDLC for residue 231 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 232 Number of atoms it contains 3 Atoms: 719 720 721 Generating HDLC for residue 232 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 233 Number of atoms it contains 3 Atoms: 722 723 724 Generating HDLC for residue 233 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 234 Number of atoms it contains 3 Atoms: 725 726 727 Generating HDLC for residue 234 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 235 Number of atoms it contains 3 Atoms: 728 729 730 Generating HDLC for residue 235 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 236 Number of atoms it contains 3 Atoms: 731 732 733 Generating HDLC for residue 236 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 237 Number of atoms it contains 3 Atoms: 734 735 736 Generating HDLC for residue 237 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 238 Number of atoms it contains 3 Atoms: 737 738 739 Generating HDLC for residue 238 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 239 Number of atoms it contains 3 Atoms: 740 741 742 Generating HDLC for residue 239 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 240 Number of atoms it contains 3 Atoms: 743 744 745 Generating HDLC for residue 240 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 241 Number of atoms it contains 3 Atoms: 746 747 748 Generating HDLC for residue 241 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 242 Number of atoms it contains 3 Atoms: 749 750 751 Generating HDLC for residue 242 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 243 Number of atoms it contains 3 Atoms: 752 753 754 Generating HDLC for residue 243 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 244 Number of atoms it contains 3 Atoms: 755 756 757 Generating HDLC for residue 244 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 245 Number of atoms it contains 3 Atoms: 758 759 760 Generating HDLC for residue 245 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 246 Number of atoms it contains 3 Atoms: 761 762 763 Generating HDLC for residue 246 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 247 Number of atoms it contains 3 Atoms: 764 765 766 Generating HDLC for residue 247 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 248 Number of atoms it contains 3 Atoms: 767 768 769 Generating HDLC for residue 248 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 249 Number of atoms it contains 3 Atoms: 770 771 772 Generating HDLC for residue 249 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 250 Number of atoms it contains 3 Atoms: 773 774 775 Generating HDLC for residue 250 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 251 Number of atoms it contains 3 Atoms: 776 777 778 Generating HDLC for residue 251 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 252 Number of atoms it contains 3 Atoms: 779 780 781 Generating HDLC for residue 252 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 253 Number of atoms it contains 3 Atoms: 782 783 784 Generating HDLC for residue 253 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 254 Number of atoms it contains 3 Atoms: 785 786 787 Generating HDLC for residue 254 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 255 Number of atoms it contains 3 Atoms: 788 789 790 Generating HDLC for residue 255 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 256 Number of atoms it contains 3 Atoms: 791 792 793 Generating HDLC for residue 256 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 257 Number of atoms it contains 3 Atoms: 794 795 796 Generating HDLC for residue 257 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 258 Number of atoms it contains 3 Atoms: 797 798 799 Generating HDLC for residue 258 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 259 Number of atoms it contains 3 Atoms: 800 801 802 Generating HDLC for residue 259 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 260 Number of atoms it contains 3 Atoms: 803 804 805 Generating HDLC for residue 260 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 261 Number of atoms it contains 3 Atoms: 806 807 808 Generating HDLC for residue 261 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 262 Number of atoms it contains 3 Atoms: 809 810 811 Generating HDLC for residue 262 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 263 Number of atoms it contains 3 Atoms: 812 813 814 Generating HDLC for residue 263 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 264 Number of atoms it contains 3 Atoms: 815 816 817 Generating HDLC for residue 264 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 265 Number of atoms it contains 3 Atoms: 818 819 820 Generating HDLC for residue 265 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 266 Number of atoms it contains 3 Atoms: 821 822 823 Generating HDLC for residue 266 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 267 Number of atoms it contains 3 Atoms: 824 825 826 Generating HDLC for residue 267 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 268 Number of atoms it contains 3 Atoms: 827 828 829 Generating HDLC for residue 268 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 269 Number of atoms it contains 3 Atoms: 830 831 832 Generating HDLC for residue 269 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 270 Number of atoms it contains 3 Atoms: 833 834 835 Generating HDLC for residue 270 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 271 Number of atoms it contains 3 Atoms: 836 837 838 Generating HDLC for residue 271 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 272 Number of atoms it contains 3 Atoms: 839 840 841 Generating HDLC for residue 272 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 273 Number of atoms it contains 3 Atoms: 842 843 844 Generating HDLC for residue 273 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 274 Number of atoms it contains 3 Atoms: 845 846 847 Generating HDLC for residue 274 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 275 Number of atoms it contains 3 Atoms: 848 849 850 Generating HDLC for residue 275 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 276 Number of atoms it contains 3 Atoms: 851 852 853 Generating HDLC for residue 276 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 277 Number of atoms it contains 3 Atoms: 854 855 856 Generating HDLC for residue 277 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 278 Number of atoms it contains 3 Atoms: 857 858 859 Generating HDLC for residue 278 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 279 Number of atoms it contains 3 Atoms: 860 861 862 Generating HDLC for residue 279 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 280 Number of atoms it contains 3 Atoms: 863 864 865 Generating HDLC for residue 280 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 281 Number of atoms it contains 3 Atoms: 866 867 868 Generating HDLC for residue 281 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 282 Number of atoms it contains 3 Atoms: 869 870 871 Generating HDLC for residue 282 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 283 Number of atoms it contains 3 Atoms: 872 873 874 Generating HDLC for residue 283 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 284 Number of atoms it contains 3 Atoms: 875 876 877 Generating HDLC for residue 284 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 285 Number of atoms it contains 3 Atoms: 878 879 880 Generating HDLC for residue 285 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 286 Number of atoms it contains 3 Atoms: 881 882 883 Generating HDLC for residue 286 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 287 Number of atoms it contains 3 Atoms: 884 885 886 Generating HDLC for residue 287 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 288 Number of atoms it contains 3 Atoms: 887 888 889 Generating HDLC for residue 288 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 289 Number of atoms it contains 3 Atoms: 890 891 892 Generating HDLC for residue 289 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 290 Number of atoms it contains 3 Atoms: 893 894 895 Generating HDLC for residue 290 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 291 Number of atoms it contains 3 Atoms: 896 897 898 Generating HDLC for residue 291 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 292 Number of atoms it contains 3 Atoms: 899 900 901 Generating HDLC for residue 292 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 293 Number of atoms it contains 3 Atoms: 902 903 904 Generating HDLC for residue 293 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 294 Number of atoms it contains 3 Atoms: 905 906 907 Generating HDLC for residue 294 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 295 Number of atoms it contains 3 Atoms: 908 909 910 Generating HDLC for residue 295 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 296 Number of atoms it contains 3 Atoms: 911 912 913 Generating HDLC for residue 296 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 297 Number of atoms it contains 3 Atoms: 914 915 916 Generating HDLC for residue 297 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 298 Number of atoms it contains 3 Atoms: 917 918 919 Generating HDLC for residue 298 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 299 Number of atoms it contains 3 Atoms: 920 921 922 Generating HDLC for residue 299 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 300 Number of atoms it contains 3 Atoms: 923 924 925 Generating HDLC for residue 300 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 301 Number of atoms it contains 3 Atoms: 926 927 928 Generating HDLC for residue 301 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 302 Number of atoms it contains 3 Atoms: 929 930 931 Generating HDLC for residue 302 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 303 Number of atoms it contains 3 Atoms: 932 933 934 Generating HDLC for residue 303 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 304 Number of atoms it contains 3 Atoms: 935 936 937 Generating HDLC for residue 304 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 305 Number of atoms it contains 3 Atoms: 938 939 940 Generating HDLC for residue 305 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 306 Number of atoms it contains 3 Atoms: 941 942 943 Generating HDLC for residue 306 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 307 Number of atoms it contains 3 Atoms: 944 945 946 Generating HDLC for residue 307 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 308 Number of atoms it contains 3 Atoms: 947 948 949 Generating HDLC for residue 308 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 309 Number of atoms it contains 3 Atoms: 950 951 952 Generating HDLC for residue 309 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 310 Number of atoms it contains 3 Atoms: 953 954 955 Generating HDLC for residue 310 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 311 Number of atoms it contains 3 Atoms: 956 957 958 Generating HDLC for residue 311 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 312 Number of atoms it contains 3 Atoms: 959 960 961 Generating HDLC for residue 312 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 313 Number of atoms it contains 3 Atoms: 962 963 964 Generating HDLC for residue 313 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 314 Number of atoms it contains 3 Atoms: 965 966 967 Generating HDLC for residue 314 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 315 Number of atoms it contains 3 Atoms: 968 969 970 Generating HDLC for residue 315 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 316 Number of atoms it contains 3 Atoms: 971 972 973 Generating HDLC for residue 316 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 317 Number of atoms it contains 3 Atoms: 974 975 976 Generating HDLC for residue 317 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 318 Number of atoms it contains 3 Atoms: 977 978 979 Generating HDLC for residue 318 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 319 Number of atoms it contains 3 Atoms: 980 981 982 Generating HDLC for residue 319 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 320 Number of atoms it contains 3 Atoms: 983 984 985 Generating HDLC for residue 320 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 321 Number of atoms it contains 3 Atoms: 986 987 988 Generating HDLC for residue 321 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 322 Number of atoms it contains 3 Atoms: 989 990 991 Generating HDLC for residue 322 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 323 Number of atoms it contains 3 Atoms: 992 993 994 Generating HDLC for residue 323 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 324 Number of atoms it contains 3 Atoms: 995 996 997 Generating HDLC for residue 324 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 325 Number of atoms it contains 3 Atoms: 998 999 1000 Generating HDLC for residue 325 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 326 Number of atoms it contains 3 Atoms: 1001 1002 1003 Generating HDLC for residue 326 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 327 Number of atoms it contains 3 Atoms: 1004 1005 1006 Generating HDLC for residue 327 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 328 Number of atoms it contains 3 Atoms: 1007 1008 1009 Generating HDLC for residue 328 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 329 Number of atoms it contains 3 Atoms: 1010 1011 1012 Generating HDLC for residue 329 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 330 Number of atoms it contains 3 Atoms: 1013 1014 1015 Generating HDLC for residue 330 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 331 Number of atoms it contains 3 Atoms: 1016 1017 1018 Generating HDLC for residue 331 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 332 Number of atoms it contains 3 Atoms: 1019 1020 1021 Generating HDLC for residue 332 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 333 Number of atoms it contains 3 Atoms: 1022 1023 1024 Generating HDLC for residue 333 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 334 Number of atoms it contains 3 Atoms: 1025 1026 1027 Generating HDLC for residue 334 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 335 Number of atoms it contains 3 Atoms: 1028 1029 1030 Generating HDLC for residue 335 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 336 Number of atoms it contains 3 Atoms: 1031 1032 1033 Generating HDLC for residue 336 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 337 Number of atoms it contains 3 Atoms: 1034 1035 1036 Generating HDLC for residue 337 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 338 Number of atoms it contains 3 Atoms: 1037 1038 1039 Generating HDLC for residue 338 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 339 Number of atoms it contains 3 Atoms: 1040 1041 1042 Generating HDLC for residue 339 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 340 Number of atoms it contains 3 Atoms: 1043 1044 1045 Generating HDLC for residue 340 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 341 Number of atoms it contains 3 Atoms: 1046 1047 1048 Generating HDLC for residue 341 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 342 Number of atoms it contains 3 Atoms: 1049 1050 1051 Generating HDLC for residue 342 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 343 Number of atoms it contains 3 Atoms: 1052 1053 1054 Generating HDLC for residue 343 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 344 Number of atoms it contains 3 Atoms: 1055 1056 1057 Generating HDLC for residue 344 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 345 Number of atoms it contains 3 Atoms: 1058 1059 1060 Generating HDLC for residue 345 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 346 Number of atoms it contains 3 Atoms: 1061 1062 1063 Generating HDLC for residue 346 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 347 Number of atoms it contains 3 Atoms: 1064 1065 1066 Generating HDLC for residue 347 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 348 Number of atoms it contains 3 Atoms: 1067 1068 1069 Generating HDLC for residue 348 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 349 Number of atoms it contains 3 Atoms: 1070 1071 1072 Generating HDLC for residue 349 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 350 Number of atoms it contains 3 Atoms: 1073 1074 1075 Generating HDLC for residue 350 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 351 Number of atoms it contains 3 Atoms: 1076 1077 1078 Generating HDLC for residue 351 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 352 Number of atoms it contains 3 Atoms: 1079 1080 1081 Generating HDLC for residue 352 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 353 Number of atoms it contains 3 Atoms: 1082 1083 1084 Generating HDLC for residue 353 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 354 Number of atoms it contains 3 Atoms: 1085 1086 1087 Generating HDLC for residue 354 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 355 Number of atoms it contains 3 Atoms: 1088 1089 1090 Generating HDLC for residue 355 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 356 Number of atoms it contains 3 Atoms: 1091 1092 1093 Generating HDLC for residue 356 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 357 Number of atoms it contains 3 Atoms: 1094 1095 1096 Generating HDLC for residue 357 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 358 Number of atoms it contains 3 Atoms: 1097 1098 1099 Generating HDLC for residue 358 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 359 Number of atoms it contains 3 Atoms: 1100 1101 1102 Generating HDLC for residue 359 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 360 Number of atoms it contains 3 Atoms: 1103 1104 1105 Generating HDLC for residue 360 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 361 Number of atoms it contains 3 Atoms: 1106 1107 1108 Generating HDLC for residue 361 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 362 Number of atoms it contains 3 Atoms: 1109 1110 1111 Generating HDLC for residue 362 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 363 Number of atoms it contains 3 Atoms: 1112 1113 1114 Generating HDLC for residue 363 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 364 Number of atoms it contains 3 Atoms: 1115 1116 1117 Generating HDLC for residue 364 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 365 Number of atoms it contains 3 Atoms: 1118 1119 1120 Generating HDLC for residue 365 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 366 Number of atoms it contains 3 Atoms: 1121 1122 1123 Generating HDLC for residue 366 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 367 Number of atoms it contains 3 Atoms: 1124 1125 1126 Generating HDLC for residue 367 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 368 Number of atoms it contains 3 Atoms: 1127 1128 1129 Generating HDLC for residue 368 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 369 Number of atoms it contains 3 Atoms: 1130 1131 1132 Generating HDLC for residue 369 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 370 Number of atoms it contains 3 Atoms: 1133 1134 1135 Generating HDLC for residue 370 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 371 Number of atoms it contains 3 Atoms: 1136 1137 1138 Generating HDLC for residue 371 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 372 Number of atoms it contains 3 Atoms: 1139 1140 1141 Generating HDLC for residue 372 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 373 Number of atoms it contains 3 Atoms: 1142 1143 1144 Generating HDLC for residue 373 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 374 Number of atoms it contains 3 Atoms: 1145 1146 1147 Generating HDLC for residue 374 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 375 Number of atoms it contains 3 Atoms: 1148 1149 1150 Generating HDLC for residue 375 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 376 Number of atoms it contains 3 Atoms: 1151 1152 1153 Generating HDLC for residue 376 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 377 Number of atoms it contains 3 Atoms: 1154 1155 1156 Generating HDLC for residue 377 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 378 Number of atoms it contains 3 Atoms: 1157 1158 1159 Generating HDLC for residue 378 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 379 Number of atoms it contains 3 Atoms: 1160 1161 1162 Generating HDLC for residue 379 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 380 Number of atoms it contains 3 Atoms: 1163 1164 1165 Generating HDLC for residue 380 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 381 Number of atoms it contains 3 Atoms: 1166 1167 1168 Generating HDLC for residue 381 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 382 Number of atoms it contains 3 Atoms: 1169 1170 1171 Generating HDLC for residue 382 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 383 Number of atoms it contains 3 Atoms: 1172 1173 1174 Generating HDLC for residue 383 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 384 Number of atoms it contains 3 Atoms: 1175 1176 1177 Generating HDLC for residue 384 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 385 Number of atoms it contains 3 Atoms: 1178 1179 1180 Generating HDLC for residue 385 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 386 Number of atoms it contains 3 Atoms: 1181 1182 1183 Generating HDLC for residue 386 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 387 Number of atoms it contains 3 Atoms: 1184 1185 1186 Generating HDLC for residue 387 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 388 Number of atoms it contains 3 Atoms: 1187 1188 1189 Generating HDLC for residue 388 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 389 Number of atoms it contains 3 Atoms: 1190 1191 1192 Generating HDLC for residue 389 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 390 Number of atoms it contains 3 Atoms: 1193 1194 1195 Generating HDLC for residue 390 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 391 Number of atoms it contains 3 Atoms: 1196 1197 1198 Generating HDLC for residue 391 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 392 Number of atoms it contains 3 Atoms: 1199 1200 1201 Generating HDLC for residue 392 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 393 Number of atoms it contains 3 Atoms: 1202 1203 1204 Generating HDLC for residue 393 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 394 Number of atoms it contains 3 Atoms: 1205 1206 1207 Generating HDLC for residue 394 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 395 Number of atoms it contains 3 Atoms: 1208 1209 1210 Generating HDLC for residue 395 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 396 Number of atoms it contains 3 Atoms: 1211 1212 1213 Generating HDLC for residue 396 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 397 Number of atoms it contains 3 Atoms: 1214 1215 1216 Generating HDLC for residue 397 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 398 Number of atoms it contains 3 Atoms: 1217 1218 1219 Generating HDLC for residue 398 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 399 Number of atoms it contains 3 Atoms: 1220 1221 1222 Generating HDLC for residue 399 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 400 Number of atoms it contains 3 Atoms: 1223 1224 1225 Generating HDLC for residue 400 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 401 Number of atoms it contains 3 Atoms: 1226 1227 1228 Generating HDLC for residue 401 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 402 Number of atoms it contains 3 Atoms: 1229 1230 1231 Generating HDLC for residue 402 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 403 Number of atoms it contains 3 Atoms: 1232 1233 1234 Generating HDLC for residue 403 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 404 Number of atoms it contains 3 Atoms: 1235 1236 1237 Generating HDLC for residue 404 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 405 Number of atoms it contains 3 Atoms: 1238 1239 1240 Generating HDLC for residue 405 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 406 Number of atoms it contains 3 Atoms: 1241 1242 1243 Generating HDLC for residue 406 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 407 Number of atoms it contains 3 Atoms: 1244 1245 1246 Generating HDLC for residue 407 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 408 Number of atoms it contains 3 Atoms: 1247 1248 1249 Generating HDLC for residue 408 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 409 Number of atoms it contains 3 Atoms: 1250 1251 1252 Generating HDLC for residue 409 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 410 Number of atoms it contains 3 Atoms: 1253 1254 1255 Generating HDLC for residue 410 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 411 Number of atoms it contains 3 Atoms: 1256 1257 1258 Generating HDLC for residue 411 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 412 Number of atoms it contains 3 Atoms: 1259 1260 1261 Generating HDLC for residue 412 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 413 Number of atoms it contains 3 Atoms: 1262 1263 1264 Generating HDLC for residue 413 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 414 Number of atoms it contains 3 Atoms: 1265 1266 1267 Generating HDLC for residue 414 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 415 Number of atoms it contains 3 Atoms: 1268 1269 1270 Generating HDLC for residue 415 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 416 Number of atoms it contains 3 Atoms: 1271 1272 1273 Generating HDLC for residue 416 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 417 Number of atoms it contains 3 Atoms: 1274 1275 1276 Generating HDLC for residue 417 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 418 Number of atoms it contains 3 Atoms: 1277 1278 1279 Generating HDLC for residue 418 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 419 Number of atoms it contains 3 Atoms: 1280 1281 1282 Generating HDLC for residue 419 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 420 Number of atoms it contains 3 Atoms: 1283 1284 1285 Generating HDLC for residue 420 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 421 Number of atoms it contains 3 Atoms: 1286 1287 1288 Generating HDLC for residue 421 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 422 Number of atoms it contains 3 Atoms: 1289 1290 1291 Generating HDLC for residue 422 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 423 Number of atoms it contains 3 Atoms: 1292 1293 1294 Generating HDLC for residue 423 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 424 Number of atoms it contains 3 Atoms: 1295 1296 1297 Generating HDLC for residue 424 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 425 Number of atoms it contains 3 Atoms: 1301 1302 1303 Generating HDLC for residue 425 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 426 Number of atoms it contains 3 Atoms: 1304 1305 1306 Generating HDLC for residue 426 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 427 Number of atoms it contains 3 Atoms: 1307 1308 1309 Generating HDLC for residue 427 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 428 Number of atoms it contains 3 Atoms: 1310 1311 1312 Generating HDLC for residue 428 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 429 Number of atoms it contains 3 Atoms: 1313 1314 1315 Generating HDLC for residue 429 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 430 Number of atoms it contains 3 Atoms: 1316 1317 1318 Generating HDLC for residue 430 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 431 Number of atoms it contains 3 Atoms: 1319 1320 1321 Generating HDLC for residue 431 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 432 Number of atoms it contains 3 Atoms: 1322 1323 1324 Generating HDLC for residue 432 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 433 Number of atoms it contains 3 Atoms: 1325 1326 1327 Generating HDLC for residue 433 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 434 Number of atoms it contains 3 Atoms: 1328 1329 1330 Generating HDLC for residue 434 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 435 Number of atoms it contains 3 Atoms: 1331 1332 1333 Generating HDLC for residue 435 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 436 Number of atoms it contains 3 Atoms: 1334 1335 1336 Generating HDLC for residue 436 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 437 Number of atoms it contains 3 Atoms: 1337 1338 1339 Generating HDLC for residue 437 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 438 Number of atoms it contains 3 Atoms: 1340 1341 1342 Generating HDLC for residue 438 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 439 Number of atoms it contains 3 Atoms: 1343 1344 1345 Generating HDLC for residue 439 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 440 Number of atoms it contains 3 Atoms: 1346 1347 1348 Generating HDLC for residue 440 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 441 Number of atoms it contains 3 Atoms: 1349 1350 1351 Generating HDLC for residue 441 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 442 Number of atoms it contains 3 Atoms: 1352 1353 1354 Generating HDLC for residue 442 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 443 Number of atoms it contains 3 Atoms: 1355 1356 1357 Generating HDLC for residue 443 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 444 Number of atoms it contains 3 Atoms: 1358 1359 1360 Generating HDLC for residue 444 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 445 Number of atoms it contains 3 Atoms: 1361 1362 1363 Generating HDLC for residue 445 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 446 Number of atoms it contains 3 Atoms: 1364 1365 1366 Generating HDLC for residue 446 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 447 Number of atoms it contains 3 Atoms: 1367 1368 1369 Generating HDLC for residue 447 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 448 Number of atoms it contains 3 Atoms: 1370 1371 1372 Generating HDLC for residue 448 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 449 Number of atoms it contains 3 Atoms: 1373 1374 1375 Generating HDLC for residue 449 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 450 Number of atoms it contains 3 Atoms: 1376 1377 1378 Generating HDLC for residue 450 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 451 Number of atoms it contains 3 Atoms: 1379 1380 1381 Generating HDLC for residue 451 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 452 Number of atoms it contains 3 Atoms: 1382 1383 1384 Generating HDLC for residue 452 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 453 Number of atoms it contains 3 Atoms: 1385 1386 1387 Generating HDLC for residue 453 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 454 Number of atoms it contains 3 Atoms: 1388 1389 1390 Generating HDLC for residue 454 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 455 Number of atoms it contains 3 Atoms: 1391 1392 1393 Generating HDLC for residue 455 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 456 Number of atoms it contains 3 Atoms: 1394 1395 1396 Generating HDLC for residue 456 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 457 Number of atoms it contains 3 Atoms: 1397 1398 1399 Generating HDLC for residue 457 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 458 Number of atoms it contains 3 Atoms: 1400 1401 1402 Generating HDLC for residue 458 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 459 Number of atoms it contains 3 Atoms: 1403 1404 1405 Generating HDLC for residue 459 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 460 Number of atoms it contains 3 Atoms: 1406 1407 1408 Generating HDLC for residue 460 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 461 Number of atoms it contains 3 Atoms: 1409 1410 1411 Generating HDLC for residue 461 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 462 Number of atoms it contains 3 Atoms: 1412 1413 1414 Generating HDLC for residue 462 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 463 Number of atoms it contains 3 Atoms: 1415 1416 1417 Generating HDLC for residue 463 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 464 Number of atoms it contains 3 Atoms: 1418 1419 1420 Generating HDLC for residue 464 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 465 Number of atoms it contains 3 Atoms: 1421 1422 1423 Generating HDLC for residue 465 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 466 Number of atoms it contains 3 Atoms: 1424 1425 1426 Generating HDLC for residue 466 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 467 Number of atoms it contains 3 Atoms: 1427 1428 1429 Generating HDLC for residue 467 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 468 Number of atoms it contains 3 Atoms: 1430 1431 1432 Generating HDLC for residue 468 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 469 Number of atoms it contains 3 Atoms: 1433 1434 1435 Generating HDLC for residue 469 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 470 Number of atoms it contains 3 Atoms: 1436 1437 1438 Generating HDLC for residue 470 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 471 Number of atoms it contains 3 Atoms: 1439 1440 1441 Generating HDLC for residue 471 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 472 Number of atoms it contains 3 Atoms: 1442 1443 1444 Generating HDLC for residue 472 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 473 Number of atoms it contains 3 Atoms: 1445 1446 1447 Generating HDLC for residue 473 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 474 Number of atoms it contains 3 Atoms: 1448 1449 1450 Generating HDLC for residue 474 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 475 Number of atoms it contains 3 Atoms: 1451 1452 1453 Generating HDLC for residue 475 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 476 Number of atoms it contains 3 Atoms: 1454 1455 1456 Generating HDLC for residue 476 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 477 Number of atoms it contains 3 Atoms: 1457 1458 1459 Generating HDLC for residue 477 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 478 Number of atoms it contains 3 Atoms: 1460 1461 1462 Generating HDLC for residue 478 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 479 Number of atoms it contains 3 Atoms: 1463 1464 1465 Generating HDLC for residue 479 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 480 Number of atoms it contains 3 Atoms: 1466 1467 1468 Generating HDLC for residue 480 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 481 Number of atoms it contains 3 Atoms: 1469 1470 1471 Generating HDLC for residue 481 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 482 Number of atoms it contains 3 Atoms: 1472 1473 1474 Generating HDLC for residue 482 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 483 Number of atoms it contains 3 Atoms: 1475 1476 1477 Generating HDLC for residue 483 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 484 Number of atoms it contains 3 Atoms: 1478 1479 1480 Generating HDLC for residue 484 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 485 Number of atoms it contains 3 Atoms: 1481 1482 1483 Generating HDLC for residue 485 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 486 Number of atoms it contains 3 Atoms: 1484 1485 1486 Generating HDLC for residue 486 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 487 Number of atoms it contains 3 Atoms: 1487 1488 1489 Generating HDLC for residue 487 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 488 Number of atoms it contains 3 Atoms: 1490 1491 1492 Generating HDLC for residue 488 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 489 Number of atoms it contains 3 Atoms: 1493 1494 1495 Generating HDLC for residue 489 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 490 Number of atoms it contains 3 Atoms: 1496 1497 1498 Generating HDLC for residue 490 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 491 Number of atoms it contains 3 Atoms: 1499 1500 1501 Generating HDLC for residue 491 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 492 Number of atoms it contains 3 Atoms: 1502 1503 1504 Generating HDLC for residue 492 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 493 Number of atoms it contains 3 Atoms: 1505 1506 1507 Generating HDLC for residue 493 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 494 Number of atoms it contains 3 Atoms: 1508 1509 1510 Generating HDLC for residue 494 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 495 Number of atoms it contains 3 Atoms: 1511 1512 1513 Generating HDLC for residue 495 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 496 Number of atoms it contains 3 Atoms: 1514 1515 1516 Generating HDLC for residue 496 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 497 Number of atoms it contains 3 Atoms: 1517 1518 1519 Generating HDLC for residue 497 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 498 Number of atoms it contains 3 Atoms: 1520 1521 1522 Generating HDLC for residue 498 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 499 Number of atoms it contains 3 Atoms: 1523 1524 1525 Generating HDLC for residue 499 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 500 Number of atoms it contains 3 Atoms: 1526 1527 1528 Generating HDLC for residue 500 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 501 Number of atoms it contains 3 Atoms: 1529 1530 1531 Generating HDLC for residue 501 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 502 Number of atoms it contains 3 Atoms: 1532 1533 1534 Generating HDLC for residue 502 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 503 Number of atoms it contains 3 Atoms: 1535 1536 1537 Generating HDLC for residue 503 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 504 Number of atoms it contains 3 Atoms: 1538 1539 1540 Generating HDLC for residue 504 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 505 Number of atoms it contains 3 Atoms: 1541 1542 1543 Generating HDLC for residue 505 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 506 Number of atoms it contains 3 Atoms: 1544 1545 1546 Generating HDLC for residue 506 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 507 Number of atoms it contains 3 Atoms: 1547 1548 1549 Generating HDLC for residue 507 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 508 Number of atoms it contains 3 Atoms: 1550 1551 1552 Generating HDLC for residue 508 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 509 Number of atoms it contains 3 Atoms: 1553 1554 1555 Generating HDLC for residue 509 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 510 Number of atoms it contains 3 Atoms: 1556 1557 1558 Generating HDLC for residue 510 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 511 Number of atoms it contains 3 Atoms: 1559 1560 1561 Generating HDLC for residue 511 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 512 Number of atoms it contains 3 Atoms: 1562 1563 1564 Generating HDLC for residue 512 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 513 Number of atoms it contains 3 Atoms: 1565 1566 1567 Generating HDLC for residue 513 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 514 Number of atoms it contains 3 Atoms: 1568 1569 1570 Generating HDLC for residue 514 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 515 Number of atoms it contains 3 Atoms: 1571 1572 1573 Generating HDLC for residue 515 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 516 Number of atoms it contains 3 Atoms: 1574 1575 1576 Generating HDLC for residue 516 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 517 Number of atoms it contains 3 Atoms: 1577 1578 1579 Generating HDLC for residue 517 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 518 Number of atoms it contains 3 Atoms: 1580 1581 1582 Generating HDLC for residue 518 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 519 Number of atoms it contains 3 Atoms: 1583 1584 1585 Generating HDLC for residue 519 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 520 Number of atoms it contains 3 Atoms: 1586 1587 1588 Generating HDLC for residue 520 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 521 Number of atoms it contains 3 Atoms: 1589 1590 1591 Generating HDLC for residue 521 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 522 Number of atoms it contains 3 Atoms: 1592 1593 1594 Generating HDLC for residue 522 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 523 Number of atoms it contains 3 Atoms: 1595 1596 1597 Generating HDLC for residue 523 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 524 Number of atoms it contains 3 Atoms: 1598 1599 1600 Generating HDLC for residue 524 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 525 Number of atoms it contains 3 Atoms: 1601 1602 1603 Generating HDLC for residue 525 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 526 Number of atoms it contains 3 Atoms: 1604 1605 1606 Generating HDLC for residue 526 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 527 Number of atoms it contains 3 Atoms: 1607 1608 1609 Generating HDLC for residue 527 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 528 Number of atoms it contains 3 Atoms: 1610 1611 1612 Generating HDLC for residue 528 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 529 Number of atoms it contains 3 Atoms: 1613 1614 1615 Generating HDLC for residue 529 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 530 Number of atoms it contains 3 Atoms: 1616 1617 1618 Generating HDLC for residue 530 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 531 Number of atoms it contains 3 Atoms: 1619 1620 1621 Generating HDLC for residue 531 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 532 Number of atoms it contains 3 Atoms: 1622 1623 1624 Generating HDLC for residue 532 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 533 Number of atoms it contains 3 Atoms: 1625 1626 1627 Generating HDLC for residue 533 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 534 Number of atoms it contains 3 Atoms: 1628 1629 1630 Generating HDLC for residue 534 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 535 Number of atoms it contains 3 Atoms: 1631 1632 1633 Generating HDLC for residue 535 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 536 Number of atoms it contains 3 Atoms: 1634 1635 1636 Generating HDLC for residue 536 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 537 Number of atoms it contains 3 Atoms: 1637 1638 1639 Generating HDLC for residue 537 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 538 Number of atoms it contains 3 Atoms: 1640 1641 1642 Generating HDLC for residue 538 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 539 Number of atoms it contains 3 Atoms: 1643 1644 1645 Generating HDLC for residue 539 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 540 Number of atoms it contains 3 Atoms: 1646 1647 1648 Generating HDLC for residue 540 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 541 Number of atoms it contains 3 Atoms: 1649 1650 1651 Generating HDLC for residue 541 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 542 Number of atoms it contains 3 Atoms: 1652 1653 1654 Generating HDLC for residue 542 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 543 Number of atoms it contains 3 Atoms: 1655 1656 1657 Generating HDLC for residue 543 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 544 Number of atoms it contains 3 Atoms: 1658 1659 1660 Generating HDLC for residue 544 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 545 Number of atoms it contains 3 Atoms: 1661 1662 1663 Generating HDLC for residue 545 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 546 Number of atoms it contains 3 Atoms: 1664 1665 1666 Generating HDLC for residue 546 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 547 Number of atoms it contains 3 Atoms: 1667 1668 1669 Generating HDLC for residue 547 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 548 Number of atoms it contains 3 Atoms: 1670 1671 1672 Generating HDLC for residue 548 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 549 Number of atoms it contains 3 Atoms: 1673 1674 1675 Generating HDLC for residue 549 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 550 Number of atoms it contains 3 Atoms: 1676 1677 1678 Generating HDLC for residue 550 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 551 Number of atoms it contains 3 Atoms: 1679 1680 1681 Generating HDLC for residue 551 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 552 Number of atoms it contains 3 Atoms: 1682 1683 1684 Generating HDLC for residue 552 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 553 Number of atoms it contains 3 Atoms: 1685 1686 1687 Generating HDLC for residue 553 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 554 Number of atoms it contains 3 Atoms: 1688 1689 1690 Generating HDLC for residue 554 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 555 Number of atoms it contains 3 Atoms: 1691 1692 1693 Generating HDLC for residue 555 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 556 Number of atoms it contains 3 Atoms: 1694 1695 1696 Generating HDLC for residue 556 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 557 Number of atoms it contains 3 Atoms: 1697 1698 1699 Generating HDLC for residue 557 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 558 Number of atoms it contains 3 Atoms: 1700 1701 1702 Generating HDLC for residue 558 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 559 Number of atoms it contains 3 Atoms: 1703 1704 1705 Generating HDLC for residue 559 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 560 Number of atoms it contains 3 Atoms: 1706 1707 1708 Generating HDLC for residue 560 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 561 Number of atoms it contains 3 Atoms: 1709 1710 1711 Generating HDLC for residue 561 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 562 Number of atoms it contains 3 Atoms: 1712 1713 1714 Generating HDLC for residue 562 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 563 Number of atoms it contains 3 Atoms: 1715 1716 1717 Generating HDLC for residue 563 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 564 Number of atoms it contains 3 Atoms: 1718 1719 1720 Generating HDLC for residue 564 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 565 Number of atoms it contains 3 Atoms: 1721 1722 1723 Generating HDLC for residue 565 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 566 Number of atoms it contains 3 Atoms: 1724 1725 1726 Generating HDLC for residue 566 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 567 Number of atoms it contains 3 Atoms: 1727 1728 1729 Generating HDLC for residue 567 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 568 Number of atoms it contains 3 Atoms: 1730 1731 1732 Generating HDLC for residue 568 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 569 Number of atoms it contains 3 Atoms: 1733 1734 1735 Generating HDLC for residue 569 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 570 Number of atoms it contains 3 Atoms: 1736 1737 1738 Generating HDLC for residue 570 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 571 Number of atoms it contains 3 Atoms: 1739 1740 1741 Generating HDLC for residue 571 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 572 Number of atoms it contains 3 Atoms: 1742 1743 1744 Generating HDLC for residue 572 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 573 Number of atoms it contains 3 Atoms: 1745 1746 1747 Generating HDLC for residue 573 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 574 Number of atoms it contains 3 Atoms: 1748 1749 1750 Generating HDLC for residue 574 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 575 Number of atoms it contains 3 Atoms: 1751 1752 1753 Generating HDLC for residue 575 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 576 Number of atoms it contains 3 Atoms: 1754 1755 1756 Generating HDLC for residue 576 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 577 Number of atoms it contains 3 Atoms: 1757 1758 1759 Generating HDLC for residue 577 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 578 Number of atoms it contains 3 Atoms: 1760 1761 1762 Generating HDLC for residue 578 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 579 Number of atoms it contains 3 Atoms: 1763 1764 1765 Generating HDLC for residue 579 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 580 Number of atoms it contains 3 Atoms: 1766 1767 1768 Generating HDLC for residue 580 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 581 Number of atoms it contains 3 Atoms: 1769 1770 1771 Generating HDLC for residue 581 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 582 Number of atoms it contains 3 Atoms: 1772 1773 1774 Generating HDLC for residue 582 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 583 Number of atoms it contains 3 Atoms: 1775 1776 1777 Generating HDLC for residue 583 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 584 Number of atoms it contains 3 Atoms: 1778 1779 1780 Generating HDLC for residue 584 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 585 Number of atoms it contains 3 Atoms: 1781 1782 1783 Generating HDLC for residue 585 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 586 Number of atoms it contains 3 Atoms: 1784 1785 1786 Generating HDLC for residue 586 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 587 Number of atoms it contains 3 Atoms: 1787 1788 1789 Generating HDLC for residue 587 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 588 Number of atoms it contains 3 Atoms: 1790 1791 1792 Generating HDLC for residue 588 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 589 Number of atoms it contains 3 Atoms: 1793 1794 1795 Generating HDLC for residue 589 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 590 Number of atoms it contains 3 Atoms: 1796 1797 1798 Generating HDLC for residue 590 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 591 Number of atoms it contains 3 Atoms: 1799 1800 1801 Generating HDLC for residue 591 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 592 Number of atoms it contains 3 Atoms: 1802 1803 1804 Generating HDLC for residue 592 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 593 Number of atoms it contains 3 Atoms: 1805 1806 1807 Generating HDLC for residue 593 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 594 Number of atoms it contains 3 Atoms: 1808 1809 1810 Generating HDLC for residue 594 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 595 Number of atoms it contains 3 Atoms: 1811 1812 1813 Generating HDLC for residue 595 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 596 Number of atoms it contains 3 Atoms: 1814 1815 1816 Generating HDLC for residue 596 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 597 Number of atoms it contains 3 Atoms: 1817 1818 1819 Generating HDLC for residue 597 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 598 Number of atoms it contains 3 Atoms: 1820 1821 1822 Generating HDLC for residue 598 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 599 Number of atoms it contains 3 Atoms: 1823 1824 1825 Generating HDLC for residue 599 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 600 Number of atoms it contains 3 Atoms: 1826 1827 1828 Generating HDLC for residue 600 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 601 Number of atoms it contains 3 Atoms: 1829 1830 1831 Generating HDLC for residue 601 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 602 Number of atoms it contains 3 Atoms: 1832 1833 1834 Generating HDLC for residue 602 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 603 Number of atoms it contains 3 Atoms: 1835 1836 1837 Generating HDLC for residue 603 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 604 Number of atoms it contains 3 Atoms: 1838 1839 1840 Generating HDLC for residue 604 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 605 Number of atoms it contains 3 Atoms: 1841 1842 1843 Generating HDLC for residue 605 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 606 Number of atoms it contains 3 Atoms: 1844 1845 1846 Generating HDLC for residue 606 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 607 Number of atoms it contains 3 Atoms: 1847 1848 1849 Generating HDLC for residue 607 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 608 Number of atoms it contains 3 Atoms: 1850 1851 1852 Generating HDLC for residue 608 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 609 Number of atoms it contains 3 Atoms: 1853 1854 1855 Generating HDLC for residue 609 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 610 Number of atoms it contains 3 Atoms: 1856 1857 1858 Generating HDLC for residue 610 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 611 Number of atoms it contains 3 Atoms: 1859 1860 1861 Generating HDLC for residue 611 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 612 Number of atoms it contains 3 Atoms: 1862 1863 1864 Generating HDLC for residue 612 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 613 Number of atoms it contains 3 Atoms: 1865 1866 1867 Generating HDLC for residue 613 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 614 Number of atoms it contains 3 Atoms: 1868 1869 1870 Generating HDLC for residue 614 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 615 Number of atoms it contains 3 Atoms: 1871 1872 1873 Generating HDLC for residue 615 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 616 Number of atoms it contains 3 Atoms: 1874 1875 1876 Generating HDLC for residue 616 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 617 Number of atoms it contains 3 Atoms: 1877 1878 1879 Generating HDLC for residue 617 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 618 Number of atoms it contains 3 Atoms: 1880 1881 1882 Generating HDLC for residue 618 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 619 Number of atoms it contains 3 Atoms: 1883 1884 1885 Generating HDLC for residue 619 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 620 Number of atoms it contains 3 Atoms: 1886 1887 1888 Generating HDLC for residue 620 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 621 Number of atoms it contains 3 Atoms: 1889 1890 1891 Generating HDLC for residue 621 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 622 Number of atoms it contains 3 Atoms: 1892 1893 1894 Generating HDLC for residue 622 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 623 Number of atoms it contains 3 Atoms: 1895 1896 1897 Generating HDLC for residue 623 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 624 Number of atoms it contains 3 Atoms: 1898 1899 1900 Generating HDLC for residue 624 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 625 Number of atoms it contains 3 Atoms: 1901 1902 1903 Generating HDLC for residue 625 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 626 Number of atoms it contains 3 Atoms: 1904 1905 1906 Generating HDLC for residue 626 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 627 Number of atoms it contains 3 Atoms: 1907 1908 1909 Generating HDLC for residue 627 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 628 Number of atoms it contains 3 Atoms: 1910 1911 1912 Generating HDLC for residue 628 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 629 Number of atoms it contains 3 Atoms: 1913 1914 1915 Generating HDLC for residue 629 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 630 Number of atoms it contains 3 Atoms: 1916 1917 1918 Generating HDLC for residue 630 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 631 Number of atoms it contains 3 Atoms: 1919 1920 1921 Generating HDLC for residue 631 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 632 Number of atoms it contains 3 Atoms: 1922 1923 1924 Generating HDLC for residue 632 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 633 Number of atoms it contains 3 Atoms: 1925 1926 1927 Generating HDLC for residue 633 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 634 Number of atoms it contains 3 Atoms: 1928 1929 1930 Generating HDLC for residue 634 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 635 Number of atoms it contains 3 Atoms: 1931 1932 1933 Generating HDLC for residue 635 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 636 Number of atoms it contains 3 Atoms: 1934 1935 1936 Generating HDLC for residue 636 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 637 Number of atoms it contains 3 Atoms: 1937 1938 1939 Generating HDLC for residue 637 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 638 Number of atoms it contains 3 Atoms: 1940 1941 1942 Generating HDLC for residue 638 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 639 Number of atoms it contains 3 Atoms: 1943 1944 1945 Generating HDLC for residue 639 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 640 Number of atoms it contains 3 Atoms: 1946 1947 1948 Generating HDLC for residue 640 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 641 Number of atoms it contains 3 Atoms: 1949 1950 1951 Generating HDLC for residue 641 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 642 Number of atoms it contains 3 Atoms: 1952 1953 1954 Generating HDLC for residue 642 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 643 Number of atoms it contains 3 Atoms: 1955 1956 1957 Generating HDLC for residue 643 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 644 Number of atoms it contains 3 Atoms: 1958 1959 1960 Generating HDLC for residue 644 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 645 Number of atoms it contains 3 Atoms: 1961 1962 1963 Generating HDLC for residue 645 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 646 Number of atoms it contains 3 Atoms: 1964 1965 1966 Generating HDLC for residue 646 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 647 Number of atoms it contains 3 Atoms: 1967 1968 1969 Generating HDLC for residue 647 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 648 Number of atoms it contains 3 Atoms: 1970 1971 1972 Generating HDLC for residue 648 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 649 Number of atoms it contains 3 Atoms: 1973 1974 1975 Generating HDLC for residue 649 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 650 Number of atoms it contains 3 Atoms: 1976 1977 1978 Generating HDLC for residue 650 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 651 Number of atoms it contains 3 Atoms: 1979 1980 1981 Generating HDLC for residue 651 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 652 Number of atoms it contains 3 Atoms: 1982 1983 1984 Generating HDLC for residue 652 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 653 Number of atoms it contains 3 Atoms: 1985 1986 1987 Generating HDLC for residue 653 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 654 Number of atoms it contains 3 Atoms: 1988 1989 1990 Generating HDLC for residue 654 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 655 Number of atoms it contains 3 Atoms: 1991 1992 1993 Generating HDLC for residue 655 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 656 Number of atoms it contains 3 Atoms: 1994 1995 1996 Generating HDLC for residue 656 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 657 Number of atoms it contains 3 Atoms: 1997 1998 1999 Generating HDLC for residue 657 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 658 Number of atoms it contains 3 Atoms: 2000 2001 2002 Generating HDLC for residue 658 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 659 Number of atoms it contains 3 Atoms: 2003 2004 2005 Generating HDLC for residue 659 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 660 Number of atoms it contains 3 Atoms: 2006 2007 2008 Generating HDLC for residue 660 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 661 Number of atoms it contains 3 Atoms: 2009 2010 2011 Generating HDLC for residue 661 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 662 Number of atoms it contains 3 Atoms: 2012 2013 2014 Generating HDLC for residue 662 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 663 Number of atoms it contains 3 Atoms: 2015 2016 2017 Generating HDLC for residue 663 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 664 Number of atoms it contains 3 Atoms: 2018 2019 2020 Generating HDLC for residue 664 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 665 Number of atoms it contains 3 Atoms: 2021 2022 2023 Generating HDLC for residue 665 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 666 Number of atoms it contains 3 Atoms: 2024 2025 2026 Generating HDLC for residue 666 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 667 Number of atoms it contains 3 Atoms: 2027 2028 2029 Generating HDLC for residue 667 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 668 Number of atoms it contains 3 Atoms: 2030 2031 2032 Generating HDLC for residue 668 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 669 Number of atoms it contains 3 Atoms: 2033 2034 2035 Generating HDLC for residue 669 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 670 Number of atoms it contains 3 Atoms: 2036 2037 2038 Generating HDLC for residue 670 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 671 Number of atoms it contains 3 Atoms: 2039 2040 2041 Generating HDLC for residue 671 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 672 Number of atoms it contains 3 Atoms: 2042 2043 2044 Generating HDLC for residue 672 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 673 Number of atoms it contains 3 Atoms: 2045 2046 2047 Generating HDLC for residue 673 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 674 Number of atoms it contains 3 Atoms: 2048 2049 2050 Generating HDLC for residue 674 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 675 Number of atoms it contains 3 Atoms: 2051 2052 2053 Generating HDLC for residue 675 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 676 Number of atoms it contains 3 Atoms: 2054 2055 2056 Generating HDLC for residue 676 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 677 Number of atoms it contains 3 Atoms: 2057 2058 2059 Generating HDLC for residue 677 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 678 Number of atoms it contains 3 Atoms: 2060 2061 2062 Generating HDLC for residue 678 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 679 Number of atoms it contains 3 Atoms: 2063 2064 2065 Generating HDLC for residue 679 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 680 Number of atoms it contains 3 Atoms: 2066 2067 2068 Generating HDLC for residue 680 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 681 Number of atoms it contains 3 Atoms: 2069 2070 2071 Generating HDLC for residue 681 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 682 Number of atoms it contains 3 Atoms: 2072 2073 2074 Generating HDLC for residue 682 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 683 Number of atoms it contains 3 Atoms: 2075 2076 2077 Generating HDLC for residue 683 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 684 Number of atoms it contains 3 Atoms: 2078 2079 2080 Generating HDLC for residue 684 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 685 Number of atoms it contains 3 Atoms: 2081 2082 2083 Generating HDLC for residue 685 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 686 Number of atoms it contains 3 Atoms: 2084 2085 2086 Generating HDLC for residue 686 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 687 Number of atoms it contains 3 Atoms: 2087 2088 2089 Generating HDLC for residue 687 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 688 Number of atoms it contains 3 Atoms: 2090 2091 2092 Generating HDLC for residue 688 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 689 Number of atoms it contains 3 Atoms: 2093 2094 2095 Generating HDLC for residue 689 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 690 Number of atoms it contains 3 Atoms: 2096 2097 2098 Generating HDLC for residue 690 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 691 Number of atoms it contains 3 Atoms: 2099 2100 2101 Generating HDLC for residue 691 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 692 Number of atoms it contains 3 Atoms: 2102 2103 2104 Generating HDLC for residue 692 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 693 Number of atoms it contains 3 Atoms: 2105 2106 2107 Generating HDLC for residue 693 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 694 Number of atoms it contains 3 Atoms: 2108 2109 2110 Generating HDLC for residue 694 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 695 Number of atoms it contains 3 Atoms: 2111 2112 2113 Generating HDLC for residue 695 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 696 Number of atoms it contains 3 Atoms: 2114 2115 2116 Generating HDLC for residue 696 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 697 Number of atoms it contains 3 Atoms: 2117 2118 2119 Generating HDLC for residue 697 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 698 Number of atoms it contains 3 Atoms: 2120 2121 2122 Generating HDLC for residue 698 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 699 Number of atoms it contains 3 Atoms: 2123 2124 2125 Generating HDLC for residue 699 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 700 Number of atoms it contains 3 Atoms: 2126 2127 2128 Generating HDLC for residue 700 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 701 Number of atoms it contains 3 Atoms: 2129 2130 2131 Generating HDLC for residue 701 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 702 Number of atoms it contains 3 Atoms: 2132 2133 2134 Generating HDLC for residue 702 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 703 Number of atoms it contains 3 Atoms: 2135 2136 2137 Generating HDLC for residue 703 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 704 Number of atoms it contains 3 Atoms: 2138 2139 2140 Generating HDLC for residue 704 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 705 Number of atoms it contains 3 Atoms: 2141 2142 2143 Generating HDLC for residue 705 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 706 Number of atoms it contains 3 Atoms: 2144 2145 2146 Generating HDLC for residue 706 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 707 Number of atoms it contains 3 Atoms: 2147 2148 2149 Generating HDLC for residue 707 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 708 Number of atoms it contains 3 Atoms: 2150 2151 2152 Generating HDLC for residue 708 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 709 Number of atoms it contains 3 Atoms: 2153 2154 2155 Generating HDLC for residue 709 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 710 Number of atoms it contains 3 Atoms: 2156 2157 2158 Generating HDLC for residue 710 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 711 Number of atoms it contains 3 Atoms: 2159 2160 2161 Generating HDLC for residue 711 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 712 Number of atoms it contains 3 Atoms: 2162 2163 2164 Generating HDLC for residue 712 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 713 Number of atoms it contains 3 Atoms: 2165 2166 2167 Generating HDLC for residue 713 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 714 Number of atoms it contains 3 Atoms: 2168 2169 2170 Generating HDLC for residue 714 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 715 Number of atoms it contains 3 Atoms: 2171 2172 2173 Generating HDLC for residue 715 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 716 Number of atoms it contains 3 Atoms: 2174 2175 2176 Generating HDLC for residue 716 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 717 Number of atoms it contains 3 Atoms: 2177 2178 2179 Generating HDLC for residue 717 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 718 Number of atoms it contains 3 Atoms: 2180 2181 2182 Generating HDLC for residue 718 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 719 Number of atoms it contains 3 Atoms: 2183 2184 2185 Generating HDLC for residue 719 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 720 Number of atoms it contains 3 Atoms: 2186 2187 2188 Generating HDLC for residue 720 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 721 Number of atoms it contains 3 Atoms: 2189 2190 2191 Generating HDLC for residue 721 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 722 Number of atoms it contains 3 Atoms: 2192 2193 2194 Generating HDLC for residue 722 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 723 Number of atoms it contains 3 Atoms: 2195 2196 2197 Generating HDLC for residue 723 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 724 Number of atoms it contains 3 Atoms: 2198 2199 2200 Generating HDLC for residue 724 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 725 Number of atoms it contains 3 Atoms: 2201 2202 2203 Generating HDLC for residue 725 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 726 Number of atoms it contains 3 Atoms: 2204 2205 2206 Generating HDLC for residue 726 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 727 Number of atoms it contains 3 Atoms: 2207 2208 2209 Generating HDLC for residue 727 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 728 Number of atoms it contains 3 Atoms: 2210 2211 2212 Generating HDLC for residue 728 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 729 Number of atoms it contains 3 Atoms: 2213 2214 2215 Generating HDLC for residue 729 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 730 Number of atoms it contains 3 Atoms: 2216 2217 2218 Generating HDLC for residue 730 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 731 Number of atoms it contains 3 Atoms: 2219 2220 2221 Generating HDLC for residue 731 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 732 Number of atoms it contains 3 Atoms: 2222 2223 2224 Generating HDLC for residue 732 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 733 Number of atoms it contains 3 Atoms: 2225 2226 2227 Generating HDLC for residue 733 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 734 Number of atoms it contains 3 Atoms: 2228 2229 2230 Generating HDLC for residue 734 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 735 Number of atoms it contains 3 Atoms: 2231 2232 2233 Generating HDLC for residue 735 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 736 Number of atoms it contains 3 Atoms: 2234 2235 2236 Generating HDLC for residue 736 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 737 Number of atoms it contains 3 Atoms: 2237 2238 2239 Generating HDLC for residue 737 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 738 Number of atoms it contains 3 Atoms: 2240 2241 2242 Generating HDLC for residue 738 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 739 Number of atoms it contains 3 Atoms: 2243 2244 2245 Generating HDLC for residue 739 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 740 Number of atoms it contains 3 Atoms: 2246 2247 2248 Generating HDLC for residue 740 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 741 Number of atoms it contains 3 Atoms: 2249 2250 2251 Generating HDLC for residue 741 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 742 Number of atoms it contains 3 Atoms: 2252 2253 2254 Generating HDLC for residue 742 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 743 Number of atoms it contains 3 Atoms: 2255 2256 2257 Generating HDLC for residue 743 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 744 Number of atoms it contains 3 Atoms: 2258 2259 2260 Generating HDLC for residue 744 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 745 Number of atoms it contains 3 Atoms: 2261 2262 2263 Generating HDLC for residue 745 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 746 Number of atoms it contains 3 Atoms: 2264 2265 2266 Generating HDLC for residue 746 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 747 Number of atoms it contains 3 Atoms: 2267 2268 2269 Generating HDLC for residue 747 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 748 Number of atoms it contains 3 Atoms: 2270 2271 2272 Generating HDLC for residue 748 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 749 Number of atoms it contains 3 Atoms: 2273 2274 2275 Generating HDLC for residue 749 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 750 Number of atoms it contains 3 Atoms: 2276 2277 2278 Generating HDLC for residue 750 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 751 Number of atoms it contains 3 Atoms: 2279 2280 2281 Generating HDLC for residue 751 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 752 Number of atoms it contains 3 Atoms: 2282 2283 2284 Generating HDLC for residue 752 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 753 Number of atoms it contains 3 Atoms: 2285 2286 2287 Generating HDLC for residue 753 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 754 Number of atoms it contains 3 Atoms: 2288 2289 2290 Generating HDLC for residue 754 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 755 Number of atoms it contains 3 Atoms: 2291 2292 2293 Generating HDLC for residue 755 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 756 Number of atoms it contains 3 Atoms: 2294 2295 2296 Generating HDLC for residue 756 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 757 Number of atoms it contains 3 Atoms: 2297 2298 2299 Generating HDLC for residue 757 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 758 Number of atoms it contains 3 Atoms: 2300 2301 2302 Generating HDLC for residue 758 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 759 Number of atoms it contains 3 Atoms: 2303 2304 2305 Generating HDLC for residue 759 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 760 Number of atoms it contains 3 Atoms: 2306 2307 2308 Generating HDLC for residue 760 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 761 Number of atoms it contains 3 Atoms: 2309 2310 2311 Generating HDLC for residue 761 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 762 Number of atoms it contains 3 Atoms: 2312 2313 2314 Generating HDLC for residue 762 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 763 Number of atoms it contains 3 Atoms: 2315 2316 2317 Generating HDLC for residue 763 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 764 Number of atoms it contains 3 Atoms: 2318 2319 2320 Generating HDLC for residue 764 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 765 Number of atoms it contains 3 Atoms: 2321 2322 2323 Generating HDLC for residue 765 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 766 Number of atoms it contains 3 Atoms: 2324 2325 2326 Generating HDLC for residue 766 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 767 Number of atoms it contains 3 Atoms: 2327 2328 2329 Generating HDLC for residue 767 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 768 Number of atoms it contains 3 Atoms: 2330 2331 2332 Generating HDLC for residue 768 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 769 Number of atoms it contains 3 Atoms: 2333 2334 2335 Generating HDLC for residue 769 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 770 Number of atoms it contains 3 Atoms: 2336 2337 2338 Generating HDLC for residue 770 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 771 Number of atoms it contains 3 Atoms: 2339 2340 2341 Generating HDLC for residue 771 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 772 Number of atoms it contains 3 Atoms: 2342 2343 2344 Generating HDLC for residue 772 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 773 Number of atoms it contains 3 Atoms: 2345 2346 2347 Generating HDLC for residue 773 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 774 Number of atoms it contains 3 Atoms: 2348 2349 2350 Generating HDLC for residue 774 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 775 Number of atoms it contains 3 Atoms: 2351 2352 2353 Generating HDLC for residue 775 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 776 Number of atoms it contains 3 Atoms: 2354 2355 2356 Generating HDLC for residue 776 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 777 Number of atoms it contains 3 Atoms: 2357 2358 2359 Generating HDLC for residue 777 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 778 Number of atoms it contains 3 Atoms: 2360 2361 2362 Generating HDLC for residue 778 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 779 Number of atoms it contains 3 Atoms: 2363 2364 2365 Generating HDLC for residue 779 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 780 Number of atoms it contains 3 Atoms: 2366 2367 2368 Generating HDLC for residue 780 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 781 Number of atoms it contains 3 Atoms: 2369 2370 2371 Generating HDLC for residue 781 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 782 Number of atoms it contains 3 Atoms: 2372 2373 2374 Generating HDLC for residue 782 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 783 Number of atoms it contains 3 Atoms: 2375 2376 2377 Generating HDLC for residue 783 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 784 Number of atoms it contains 3 Atoms: 2378 2379 2380 Generating HDLC for residue 784 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 785 Number of atoms it contains 3 Atoms: 2381 2382 2383 Generating HDLC for residue 785 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 786 Number of atoms it contains 3 Atoms: 2384 2385 2386 Generating HDLC for residue 786 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 787 Number of atoms it contains 3 Atoms: 2387 2388 2389 Generating HDLC for residue 787 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 788 Number of atoms it contains 3 Atoms: 2390 2391 2392 Generating HDLC for residue 788 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 789 Number of atoms it contains 3 Atoms: 2393 2394 2395 Generating HDLC for residue 789 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 790 Number of atoms it contains 3 Atoms: 2396 2397 2398 Generating HDLC for residue 790 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 791 Number of atoms it contains 3 Atoms: 2399 2400 2401 Generating HDLC for residue 791 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 792 Number of atoms it contains 3 Atoms: 2402 2403 2404 Generating HDLC for residue 792 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 793 Number of atoms it contains 3 Atoms: 2405 2406 2407 Generating HDLC for residue 793 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 794 Number of atoms it contains 3 Atoms: 2408 2409 2410 Generating HDLC for residue 794 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 795 Number of atoms it contains 3 Atoms: 2411 2412 2413 Generating HDLC for residue 795 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 796 Number of atoms it contains 3 Atoms: 2414 2415 2416 Generating HDLC for residue 796 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 797 Number of atoms it contains 3 Atoms: 2417 2418 2419 Generating HDLC for residue 797 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 798 Number of atoms it contains 3 Atoms: 2420 2421 2422 Generating HDLC for residue 798 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 799 Number of atoms it contains 3 Atoms: 2423 2424 2425 Generating HDLC for residue 799 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 800 Number of atoms it contains 3 Atoms: 2426 2427 2428 Generating HDLC for residue 800 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 801 Number of atoms it contains 3 Atoms: 2429 2430 2431 Generating HDLC for residue 801 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 802 Number of atoms it contains 3 Atoms: 2432 2433 2434 Generating HDLC for residue 802 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 803 Number of atoms it contains 3 Atoms: 2435 2436 2437 Generating HDLC for residue 803 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 804 Number of atoms it contains 3 Atoms: 2438 2439 2440 Generating HDLC for residue 804 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 805 Number of atoms it contains 3 Atoms: 2441 2442 2443 Generating HDLC for residue 805 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 806 Number of atoms it contains 3 Atoms: 2444 2445 2446 Generating HDLC for residue 806 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 807 Number of atoms it contains 3 Atoms: 2447 2448 2449 Generating HDLC for residue 807 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 808 Number of atoms it contains 3 Atoms: 2450 2451 2452 Generating HDLC for residue 808 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 809 Number of atoms it contains 3 Atoms: 2453 2454 2455 Generating HDLC for residue 809 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 810 Number of atoms it contains 3 Atoms: 2456 2457 2458 Generating HDLC for residue 810 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 811 Number of atoms it contains 3 Atoms: 2459 2460 2461 Generating HDLC for residue 811 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 812 Number of atoms it contains 3 Atoms: 2462 2463 2464 Generating HDLC for residue 812 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 813 Number of atoms it contains 3 Atoms: 2465 2466 2467 Generating HDLC for residue 813 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 814 Number of atoms it contains 3 Atoms: 2468 2469 2470 Generating HDLC for residue 814 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 815 Number of atoms it contains 3 Atoms: 2471 2472 2473 Generating HDLC for residue 815 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 816 Number of atoms it contains 3 Atoms: 2474 2475 2476 Generating HDLC for residue 816 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 817 Number of atoms it contains 3 Atoms: 2477 2478 2479 Generating HDLC for residue 817 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 818 Number of atoms it contains 3 Atoms: 2480 2481 2482 Generating HDLC for residue 818 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 819 Number of atoms it contains 3 Atoms: 2483 2484 2485 Generating HDLC for residue 819 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 820 Number of atoms it contains 3 Atoms: 2486 2487 2488 Generating HDLC for residue 820 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 821 Number of atoms it contains 3 Atoms: 2489 2490 2491 Generating HDLC for residue 821 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 822 Number of atoms it contains 3 Atoms: 2492 2493 2494 Generating HDLC for residue 822 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 823 Number of atoms it contains 3 Atoms: 2495 2496 2497 Generating HDLC for residue 823 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 824 Number of atoms it contains 3 Atoms: 2498 2499 2500 Generating HDLC for residue 824 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 825 Number of atoms it contains 3 Atoms: 2501 2502 2503 Generating HDLC for residue 825 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 826 Number of atoms it contains 3 Atoms: 2504 2505 2506 Generating HDLC for residue 826 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 827 Number of atoms it contains 3 Atoms: 2507 2508 2509 Generating HDLC for residue 827 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 828 Number of atoms it contains 3 Atoms: 2510 2511 2512 Generating HDLC for residue 828 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 829 Number of atoms it contains 3 Atoms: 2513 2514 2515 Generating HDLC for residue 829 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 830 Number of atoms it contains 3 Atoms: 2516 2517 2518 Generating HDLC for residue 830 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 831 Number of atoms it contains 3 Atoms: 2519 2520 2521 Generating HDLC for residue 831 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 832 Number of atoms it contains 3 Atoms: 2522 2523 2524 Generating HDLC for residue 832 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 833 Number of atoms it contains 3 Atoms: 2525 2526 2527 Generating HDLC for residue 833 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 834 Number of atoms it contains 3 Atoms: 2528 2529 2530 Generating HDLC for residue 834 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 835 Number of atoms it contains 3 Atoms: 2531 2532 2533 Generating HDLC for residue 835 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 836 Number of atoms it contains 3 Atoms: 2534 2535 2536 Generating HDLC for residue 836 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 837 Number of atoms it contains 3 Atoms: 2537 2538 2539 Generating HDLC for residue 837 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 838 Number of atoms it contains 3 Atoms: 2540 2541 2542 Generating HDLC for residue 838 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 839 Number of atoms it contains 3 Atoms: 2543 2544 2545 Generating HDLC for residue 839 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 840 Number of atoms it contains 3 Atoms: 2546 2547 2548 Generating HDLC for residue 840 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 841 Number of atoms it contains 3 Atoms: 2549 2550 2551 Generating HDLC for residue 841 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 842 Number of atoms it contains 3 Atoms: 2552 2553 2554 Generating HDLC for residue 842 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 843 Number of atoms it contains 3 Atoms: 2555 2556 2557 Generating HDLC for residue 843 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 844 Number of atoms it contains 3 Atoms: 2558 2559 2560 Generating HDLC for residue 844 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 845 Number of atoms it contains 3 Atoms: 2561 2562 2563 Generating HDLC for residue 845 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 846 Number of atoms it contains 3 Atoms: 2564 2565 2566 Generating HDLC for residue 846 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 847 Number of atoms it contains 3 Atoms: 2567 2568 2569 Generating HDLC for residue 847 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 848 Number of atoms it contains 3 Atoms: 2570 2571 2572 Generating HDLC for residue 848 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 849 Number of atoms it contains 3 Atoms: 2573 2574 2575 Generating HDLC for residue 849 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 850 Number of atoms it contains 3 Atoms: 2576 2577 2578 Generating HDLC for residue 850 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 851 Number of atoms it contains 3 Atoms: 2579 2580 2581 Generating HDLC for residue 851 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 852 Number of atoms it contains 3 Atoms: 2582 2583 2584 Generating HDLC for residue 852 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 853 Number of atoms it contains 3 Atoms: 2585 2586 2587 Generating HDLC for residue 853 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 854 Number of atoms it contains 3 Atoms: 2588 2589 2590 Generating HDLC for residue 854 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 855 Number of atoms it contains 3 Atoms: 2591 2592 2593 Generating HDLC for residue 855 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 856 Number of atoms it contains 3 Atoms: 2594 2595 2596 Generating HDLC for residue 856 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 857 Number of atoms it contains 3 Atoms: 2597 2598 2599 Generating HDLC for residue 857 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 858 Number of atoms it contains 3 Atoms: 2600 2601 2602 Generating HDLC for residue 858 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 859 Number of atoms it contains 3 Atoms: 2603 2604 2605 Generating HDLC for residue 859 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 860 Number of atoms it contains 3 Atoms: 2606 2607 2608 Generating HDLC for residue 860 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 861 Number of atoms it contains 3 Atoms: 2609 2610 2611 Generating HDLC for residue 861 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 862 Number of atoms it contains 3 Atoms: 2612 2613 2614 Generating HDLC for residue 862 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 863 Number of atoms it contains 3 Atoms: 2615 2616 2617 Generating HDLC for residue 863 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 864 Number of atoms it contains 3 Atoms: 2618 2619 2620 Generating HDLC for residue 864 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 865 Number of atoms it contains 3 Atoms: 2621 2622 2623 Generating HDLC for residue 865 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 866 Number of atoms it contains 3 Atoms: 2624 2625 2626 Generating HDLC for residue 866 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 867 Number of atoms it contains 3 Atoms: 2627 2628 2629 Generating HDLC for residue 867 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 868 Number of atoms it contains 3 Atoms: 2630 2631 2632 Generating HDLC for residue 868 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 869 Number of atoms it contains 3 Atoms: 2633 2634 2635 Generating HDLC for residue 869 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 870 Number of atoms it contains 3 Atoms: 2636 2637 2638 Generating HDLC for residue 870 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 871 Number of atoms it contains 3 Atoms: 2639 2640 2641 Generating HDLC for residue 871 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 872 Number of atoms it contains 3 Atoms: 2642 2643 2644 Generating HDLC for residue 872 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 873 Number of atoms it contains 3 Atoms: 2645 2646 2647 Generating HDLC for residue 873 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 874 Number of atoms it contains 3 Atoms: 2648 2649 2650 Generating HDLC for residue 874 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 875 Number of atoms it contains 3 Atoms: 2651 2652 2653 Generating HDLC for residue 875 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 876 Number of atoms it contains 3 Atoms: 2654 2655 2656 Generating HDLC for residue 876 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 877 Number of atoms it contains 3 Atoms: 2657 2658 2659 Generating HDLC for residue 877 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 878 Number of atoms it contains 3 Atoms: 2660 2661 2662 Generating HDLC for residue 878 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 879 Number of atoms it contains 3 Atoms: 2663 2664 2665 Generating HDLC for residue 879 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 880 Number of atoms it contains 3 Atoms: 2666 2667 2668 Generating HDLC for residue 880 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 881 Number of atoms it contains 3 Atoms: 2669 2670 2671 Generating HDLC for residue 881 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 882 Number of atoms it contains 3 Atoms: 2672 2673 2674 Generating HDLC for residue 882 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 883 Number of atoms it contains 3 Atoms: 2675 2676 2677 Generating HDLC for residue 883 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 884 Number of atoms it contains 3 Atoms: 2678 2679 2680 Generating HDLC for residue 884 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 885 Number of atoms it contains 3 Atoms: 2681 2682 2683 Generating HDLC for residue 885 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 886 Number of atoms it contains 3 Atoms: 2684 2685 2686 Generating HDLC for residue 886 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 887 Number of atoms it contains 3 Atoms: 2687 2688 2689 Generating HDLC for residue 887 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 888 Number of atoms it contains 3 Atoms: 2690 2691 2692 Generating HDLC for residue 888 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 889 Number of atoms it contains 3 Atoms: 2693 2694 2695 Generating HDLC for residue 889 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 890 Number of atoms it contains 3 Atoms: 2696 2697 2698 Generating HDLC for residue 890 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 891 Number of atoms it contains 3 Atoms: 2699 2700 2701 Generating HDLC for residue 891 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 892 Number of atoms it contains 3 Atoms: 2702 2703 2704 Generating HDLC for residue 892 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 893 Number of atoms it contains 3 Atoms: 2705 2706 2707 Generating HDLC for residue 893 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 894 Number of atoms it contains 3 Atoms: 2708 2709 2710 Generating HDLC for residue 894 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 895 Number of atoms it contains 3 Atoms: 2711 2712 2713 Generating HDLC for residue 895 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 896 Number of atoms it contains 3 Atoms: 2714 2715 2716 Generating HDLC for residue 896 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 897 Number of atoms it contains 3 Atoms: 2717 2718 2719 Generating HDLC for residue 897 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 898 Number of atoms it contains 3 Atoms: 2720 2721 2722 Generating HDLC for residue 898 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 899 Number of atoms it contains 3 Atoms: 2723 2724 2725 Generating HDLC for residue 899 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 900 Number of atoms it contains 3 Atoms: 2726 2727 2728 Generating HDLC for residue 900 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 901 Number of atoms it contains 3 Atoms: 2729 2730 2731 Generating HDLC for residue 901 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 902 Number of atoms it contains 3 Atoms: 2732 2733 2734 Generating HDLC for residue 902 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 903 Number of atoms it contains 3 Atoms: 2735 2736 2737 Generating HDLC for residue 903 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 904 Number of atoms it contains 3 Atoms: 2738 2739 2740 Generating HDLC for residue 904 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 905 Number of atoms it contains 3 Atoms: 2741 2742 2743 Generating HDLC for residue 905 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 906 Number of atoms it contains 3 Atoms: 2744 2745 2746 Generating HDLC for residue 906 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 907 Number of atoms it contains 3 Atoms: 2747 2748 2749 Generating HDLC for residue 907 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 908 Number of atoms it contains 3 Atoms: 2750 2751 2752 Generating HDLC for residue 908 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 909 Number of atoms it contains 3 Atoms: 2753 2754 2755 Generating HDLC for residue 909 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 910 Number of atoms it contains 3 Atoms: 2756 2757 2758 Generating HDLC for residue 910 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 911 Number of atoms it contains 3 Atoms: 2759 2760 2761 Generating HDLC for residue 911 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 912 Number of atoms it contains 3 Atoms: 2762 2763 2764 Generating HDLC for residue 912 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 913 Number of atoms it contains 3 Atoms: 2765 2766 2767 Generating HDLC for residue 913 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 914 Number of atoms it contains 3 Atoms: 2768 2769 2770 Generating HDLC for residue 914 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 915 Number of atoms it contains 3 Atoms: 2771 2772 2773 Generating HDLC for residue 915 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 916 Number of atoms it contains 3 Atoms: 2774 2775 2776 Generating HDLC for residue 916 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 917 Number of atoms it contains 3 Atoms: 2777 2778 2779 Generating HDLC for residue 917 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 918 Number of atoms it contains 3 Atoms: 2780 2781 2782 Generating HDLC for residue 918 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 919 Number of atoms it contains 3 Atoms: 2783 2784 2785 Generating HDLC for residue 919 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 920 Number of atoms it contains 3 Atoms: 2786 2787 2788 Generating HDLC for residue 920 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 921 Number of atoms it contains 3 Atoms: 2789 2790 2791 Generating HDLC for residue 921 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 922 Number of atoms it contains 3 Atoms: 2792 2793 2794 Generating HDLC for residue 922 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 923 Number of atoms it contains 3 Atoms: 2795 2796 2797 Generating HDLC for residue 923 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 924 Number of atoms it contains 3 Atoms: 2798 2799 2800 Generating HDLC for residue 924 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 925 Number of atoms it contains 3 Atoms: 2801 2802 2803 Generating HDLC for residue 925 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 926 Number of atoms it contains 3 Atoms: 2804 2805 2806 Generating HDLC for residue 926 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 927 Number of atoms it contains 3 Atoms: 2807 2808 2809 Generating HDLC for residue 927 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 928 Number of atoms it contains 3 Atoms: 2810 2811 2812 Generating HDLC for residue 928 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 929 Number of atoms it contains 3 Atoms: 2813 2814 2815 Generating HDLC for residue 929 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 930 Number of atoms it contains 3 Atoms: 2816 2817 2818 Generating HDLC for residue 930 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 931 Number of atoms it contains 3 Atoms: 2819 2820 2821 Generating HDLC for residue 931 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 932 Number of atoms it contains 3 Atoms: 2822 2823 2824 Generating HDLC for residue 932 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 933 Number of atoms it contains 3 Atoms: 2825 2826 2827 Generating HDLC for residue 933 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 934 Number of atoms it contains 3 Atoms: 2828 2829 2830 Generating HDLC for residue 934 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 935 Number of atoms it contains 3 Atoms: 2831 2832 2833 Generating HDLC for residue 935 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 936 Number of atoms it contains 3 Atoms: 2834 2835 2836 Generating HDLC for residue 936 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 937 Number of atoms it contains 3 Atoms: 2837 2838 2839 Generating HDLC for residue 937 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 938 Number of atoms it contains 3 Atoms: 2840 2841 2842 Generating HDLC for residue 938 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 939 Number of atoms it contains 3 Atoms: 2843 2844 2845 Generating HDLC for residue 939 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 940 Number of atoms it contains 3 Atoms: 2849 2850 2851 Generating HDLC for residue 940 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 941 Number of atoms it contains 3 Atoms: 2852 2853 2854 Generating HDLC for residue 941 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 942 Number of atoms it contains 3 Atoms: 2855 2856 2857 Generating HDLC for residue 942 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 943 Number of atoms it contains 3 Atoms: 2858 2859 2860 Generating HDLC for residue 943 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 944 Number of atoms it contains 3 Atoms: 2861 2862 2863 Generating HDLC for residue 944 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 945 Number of atoms it contains 3 Atoms: 2864 2865 2866 Generating HDLC for residue 945 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 946 Number of atoms it contains 3 Atoms: 2867 2868 2869 Generating HDLC for residue 946 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 947 Number of atoms it contains 3 Atoms: 2870 2871 2872 Generating HDLC for residue 947 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 948 Number of atoms it contains 3 Atoms: 2873 2874 2875 Generating HDLC for residue 948 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 949 Number of atoms it contains 3 Atoms: 2879 2880 2881 Generating HDLC for residue 949 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 950 Number of atoms it contains 3 Atoms: 2882 2883 2884 Generating HDLC for residue 950 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 951 Number of atoms it contains 3 Atoms: 2885 2886 2887 Generating HDLC for residue 951 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 952 Number of atoms it contains 3 Atoms: 2888 2889 2890 Generating HDLC for residue 952 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 953 Number of atoms it contains 3 Atoms: 2891 2892 2893 Generating HDLC for residue 953 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 954 Number of atoms it contains 3 Atoms: 2894 2895 2896 Generating HDLC for residue 954 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 955 Number of atoms it contains 3 Atoms: 2897 2898 2899 Generating HDLC for residue 955 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 956 Number of atoms it contains 3 Atoms: 2900 2901 2902 Generating HDLC for residue 956 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 957 Number of atoms it contains 3 Atoms: 2903 2904 2905 Generating HDLC for residue 957 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 958 Number of atoms it contains 3 Atoms: 2906 2907 2908 Generating HDLC for residue 958 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 959 Number of atoms it contains 3 Atoms: 2909 2910 2911 Generating HDLC for residue 959 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 960 Number of atoms it contains 3 Atoms: 2912 2913 2914 Generating HDLC for residue 960 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 961 Number of atoms it contains 3 Atoms: 2915 2916 2917 Generating HDLC for residue 961 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 962 Number of atoms it contains 3 Atoms: 2918 2919 2920 Generating HDLC for residue 962 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 963 Number of atoms it contains 3 Atoms: 2921 2922 2923 Generating HDLC for residue 963 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 964 Number of atoms it contains 3 Atoms: 2924 2925 2926 Generating HDLC for residue 964 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 965 Number of atoms it contains 3 Atoms: 2927 2928 2929 Generating HDLC for residue 965 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 966 Number of atoms it contains 3 Atoms: 2930 2931 2932 Generating HDLC for residue 966 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 967 Number of atoms it contains 3 Atoms: 2933 2934 2935 Generating HDLC for residue 967 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 968 Number of atoms it contains 3 Atoms: 2936 2937 2938 Generating HDLC for residue 968 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 969 Number of atoms it contains 3 Atoms: 2939 2940 2941 Generating HDLC for residue 969 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 970 Number of atoms it contains 3 Atoms: 2942 2943 2944 Generating HDLC for residue 970 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 971 Number of atoms it contains 3 Atoms: 2945 2946 2947 Generating HDLC for residue 971 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 972 Number of atoms it contains 3 Atoms: 2948 2949 2950 Generating HDLC for residue 972 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 973 Number of atoms it contains 3 Atoms: 2951 2952 2953 Generating HDLC for residue 973 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 974 Number of atoms it contains 3 Atoms: 2954 2955 2956 Generating HDLC for residue 974 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 975 Number of atoms it contains 3 Atoms: 2957 2958 2959 Generating HDLC for residue 975 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 976 Number of atoms it contains 3 Atoms: 2960 2961 2962 Generating HDLC for residue 976 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 977 Number of atoms it contains 3 Atoms: 2963 2964 2965 Generating HDLC for residue 977 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 978 Number of atoms it contains 3 Atoms: 2966 2967 2968 Generating HDLC for residue 978 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 979 Number of atoms it contains 3 Atoms: 2969 2970 2971 Generating HDLC for residue 979 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 980 Number of atoms it contains 3 Atoms: 2972 2973 2974 Generating HDLC for residue 980 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 981 Number of atoms it contains 3 Atoms: 2975 2976 2977 Generating HDLC for residue 981 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 982 Number of atoms it contains 3 Atoms: 2978 2979 2980 Generating HDLC for residue 982 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 983 Number of atoms it contains 3 Atoms: 2981 2982 2983 Generating HDLC for residue 983 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 984 Number of atoms it contains 3 Atoms: 2984 2985 2986 Generating HDLC for residue 984 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 985 Number of atoms it contains 3 Atoms: 2987 2988 2989 Generating HDLC for residue 985 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 986 Number of atoms it contains 3 Atoms: 2990 2991 2992 Generating HDLC for residue 986 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 987 Number of atoms it contains 3 Atoms: 2993 2994 2995 Generating HDLC for residue 987 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 988 Number of atoms it contains 3 Atoms: 2996 2997 2998 Generating HDLC for residue 988 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 989 Number of atoms it contains 3 Atoms: 2999 3000 3001 Generating HDLC for residue 989 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 990 Number of atoms it contains 3 Atoms: 3002 3003 3004 Generating HDLC for residue 990 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 991 Number of atoms it contains 3 Atoms: 3005 3006 3007 Generating HDLC for residue 991 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 992 Number of atoms it contains 3 Atoms: 3008 3009 3010 Generating HDLC for residue 992 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 993 Number of atoms it contains 3 Atoms: 3011 3012 3013 Generating HDLC for residue 993 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 994 Number of atoms it contains 3 Atoms: 3014 3015 3016 Generating HDLC for residue 994 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 995 Number of atoms it contains 3 Atoms: 3017 3018 3019 Generating HDLC for residue 995 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 996 Number of atoms it contains 3 Atoms: 3020 3021 3022 Generating HDLC for residue 996 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 997 Number of atoms it contains 3 Atoms: 3023 3024 3025 Generating HDLC for residue 997 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 998 Number of atoms it contains 3 Atoms: 3026 3027 3028 Generating HDLC for residue 998 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 999 Number of atoms it contains 3 Atoms: 3029 3030 3031 Generating HDLC for residue 999 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1000 Number of atoms it contains 3 Atoms: 3032 3033 3034 Generating HDLC for residue 1000 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1001 Number of atoms it contains 3 Atoms: 3035 3036 3037 Generating HDLC for residue 1001 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1002 Number of atoms it contains 3 Atoms: 3038 3039 3040 Generating HDLC for residue 1002 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1003 Number of atoms it contains 3 Atoms: 3041 3042 3043 Generating HDLC for residue 1003 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1004 Number of atoms it contains 3 Atoms: 3044 3045 3046 Generating HDLC for residue 1004 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1005 Number of atoms it contains 3 Atoms: 3047 3048 3049 Generating HDLC for residue 1005 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1006 Number of atoms it contains 3 Atoms: 3050 3051 3052 Generating HDLC for residue 1006 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1007 Number of atoms it contains 3 Atoms: 3053 3054 3055 Generating HDLC for residue 1007 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1008 Number of atoms it contains 3 Atoms: 3056 3057 3058 Generating HDLC for residue 1008 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1009 Number of atoms it contains 3 Atoms: 3059 3060 3061 Generating HDLC for residue 1009 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1010 Number of atoms it contains 3 Atoms: 3062 3063 3064 Generating HDLC for residue 1010 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1011 Number of atoms it contains 3 Atoms: 3065 3066 3067 Generating HDLC for residue 1011 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1012 Number of atoms it contains 3 Atoms: 3068 3069 3070 Generating HDLC for residue 1012 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1013 Number of atoms it contains 3 Atoms: 3071 3072 3073 Generating HDLC for residue 1013 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1014 Number of atoms it contains 3 Atoms: 3074 3075 3076 Generating HDLC for residue 1014 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1015 Number of atoms it contains 3 Atoms: 3077 3078 3079 Generating HDLC for residue 1015 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1016 Number of atoms it contains 3 Atoms: 3080 3081 3082 Generating HDLC for residue 1016 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1017 Number of atoms it contains 3 Atoms: 3083 3084 3085 Generating HDLC for residue 1017 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1018 Number of atoms it contains 3 Atoms: 3086 3087 3088 Generating HDLC for residue 1018 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1019 Number of atoms it contains 3 Atoms: 3089 3090 3091 Generating HDLC for residue 1019 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1020 Number of atoms it contains 3 Atoms: 3092 3093 3094 Generating HDLC for residue 1020 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1021 Number of atoms it contains 3 Atoms: 3095 3096 3097 Generating HDLC for residue 1021 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1022 Number of atoms it contains 3 Atoms: 3098 3099 3100 Generating HDLC for residue 1022 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1023 Number of atoms it contains 3 Atoms: 3101 3102 3103 Generating HDLC for residue 1023 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1024 Number of atoms it contains 3 Atoms: 3104 3105 3106 Generating HDLC for residue 1024 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1025 Number of atoms it contains 3 Atoms: 3107 3108 3109 Generating HDLC for residue 1025 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1026 Number of atoms it contains 3 Atoms: 3110 3111 3112 Generating HDLC for residue 1026 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1027 Number of atoms it contains 3 Atoms: 3113 3114 3115 Generating HDLC for residue 1027 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1028 Number of atoms it contains 3 Atoms: 3116 3117 3118 Generating HDLC for residue 1028 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1029 Number of atoms it contains 3 Atoms: 3119 3120 3121 Generating HDLC for residue 1029 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1030 Number of atoms it contains 3 Atoms: 3122 3123 3124 Generating HDLC for residue 1030 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1031 Number of atoms it contains 3 Atoms: 3125 3126 3127 Generating HDLC for residue 1031 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1032 Number of atoms it contains 3 Atoms: 3128 3129 3130 Generating HDLC for residue 1032 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1033 Number of atoms it contains 3 Atoms: 3131 3132 3133 Generating HDLC for residue 1033 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1034 Number of atoms it contains 3 Atoms: 3134 3135 3136 Generating HDLC for residue 1034 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1035 Number of atoms it contains 3 Atoms: 3137 3138 3139 Generating HDLC for residue 1035 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1036 Number of atoms it contains 3 Atoms: 3140 3141 3142 Generating HDLC for residue 1036 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1037 Number of atoms it contains 3 Atoms: 3143 3144 3145 Generating HDLC for residue 1037 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1038 Number of atoms it contains 3 Atoms: 3146 3147 3148 Generating HDLC for residue 1038 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1039 Number of atoms it contains 3 Atoms: 3149 3150 3151 Generating HDLC for residue 1039 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1040 Number of atoms it contains 3 Atoms: 3152 3153 3154 Generating HDLC for residue 1040 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1041 Number of atoms it contains 3 Atoms: 3155 3156 3157 Generating HDLC for residue 1041 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1042 Number of atoms it contains 3 Atoms: 3158 3159 3160 Generating HDLC for residue 1042 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1043 Number of atoms it contains 3 Atoms: 3161 3162 3163 Generating HDLC for residue 1043 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1044 Number of atoms it contains 3 Atoms: 3164 3165 3166 Generating HDLC for residue 1044 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1045 Number of atoms it contains 3 Atoms: 3167 3168 3169 Generating HDLC for residue 1045 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1046 Number of atoms it contains 3 Atoms: 3170 3171 3172 Generating HDLC for residue 1046 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1047 Number of atoms it contains 3 Atoms: 3173 3174 3175 Generating HDLC for residue 1047 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1048 Number of atoms it contains 3 Atoms: 3176 3177 3178 Generating HDLC for residue 1048 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1049 Number of atoms it contains 3 Atoms: 3179 3180 3181 Generating HDLC for residue 1049 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1050 Number of atoms it contains 3 Atoms: 3182 3183 3184 Generating HDLC for residue 1050 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1051 Number of atoms it contains 3 Atoms: 3185 3186 3187 Generating HDLC for residue 1051 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1052 Number of atoms it contains 3 Atoms: 3188 3189 3190 Generating HDLC for residue 1052 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1053 Number of atoms it contains 3 Atoms: 3191 3192 3193 Generating HDLC for residue 1053 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1054 Number of atoms it contains 3 Atoms: 3194 3195 3196 Generating HDLC for residue 1054 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1055 Number of atoms it contains 3 Atoms: 3197 3198 3199 Generating HDLC for residue 1055 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1056 Number of atoms it contains 3 Atoms: 3200 3201 3202 Generating HDLC for residue 1056 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1057 Number of atoms it contains 3 Atoms: 3203 3204 3205 Generating HDLC for residue 1057 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1058 Number of atoms it contains 3 Atoms: 3206 3207 3208 Generating HDLC for residue 1058 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1059 Number of atoms it contains 3 Atoms: 3209 3210 3211 Generating HDLC for residue 1059 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1060 Number of atoms it contains 3 Atoms: 3212 3213 3214 Generating HDLC for residue 1060 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1061 Number of atoms it contains 3 Atoms: 3215 3216 3217 Generating HDLC for residue 1061 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1062 Number of atoms it contains 3 Atoms: 3218 3219 3220 Generating HDLC for residue 1062 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1063 Number of atoms it contains 3 Atoms: 3221 3222 3223 Generating HDLC for residue 1063 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1064 Number of atoms it contains 3 Atoms: 3224 3225 3226 Generating HDLC for residue 1064 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1065 Number of atoms it contains 3 Atoms: 3227 3228 3229 Generating HDLC for residue 1065 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1066 Number of atoms it contains 3 Atoms: 3230 3231 3232 Generating HDLC for residue 1066 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1067 Number of atoms it contains 3 Atoms: 3233 3234 3235 Generating HDLC for residue 1067 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1068 Number of atoms it contains 3 Atoms: 3236 3237 3238 Generating HDLC for residue 1068 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1069 Number of atoms it contains 3 Atoms: 3239 3240 3241 Generating HDLC for residue 1069 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1070 Number of atoms it contains 3 Atoms: 3242 3243 3244 Generating HDLC for residue 1070 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1071 Number of atoms it contains 3 Atoms: 3245 3246 3247 Generating HDLC for residue 1071 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1072 Number of atoms it contains 3 Atoms: 3248 3249 3250 Generating HDLC for residue 1072 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1073 Number of atoms it contains 3 Atoms: 3251 3252 3253 Generating HDLC for residue 1073 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1074 Number of atoms it contains 3 Atoms: 3254 3255 3256 Generating HDLC for residue 1074 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1075 Number of atoms it contains 3 Atoms: 3257 3258 3259 Generating HDLC for residue 1075 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1076 Number of atoms it contains 3 Atoms: 3260 3261 3262 Generating HDLC for residue 1076 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1077 Number of atoms it contains 3 Atoms: 3263 3264 3265 Generating HDLC for residue 1077 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1078 Number of atoms it contains 3 Atoms: 3266 3267 3268 Generating HDLC for residue 1078 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1079 Number of atoms it contains 3 Atoms: 3269 3270 3271 Generating HDLC for residue 1079 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1080 Number of atoms it contains 3 Atoms: 3272 3273 3274 Generating HDLC for residue 1080 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1081 Number of atoms it contains 3 Atoms: 3275 3276 3277 Generating HDLC for residue 1081 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1082 Number of atoms it contains 3 Atoms: 3278 3279 3280 Generating HDLC for residue 1082 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1083 Number of atoms it contains 3 Atoms: 3281 3282 3283 Generating HDLC for residue 1083 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1084 Number of atoms it contains 3 Atoms: 3284 3285 3286 Generating HDLC for residue 1084 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1085 Number of atoms it contains 3 Atoms: 3287 3288 3289 Generating HDLC for residue 1085 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1086 Number of atoms it contains 3 Atoms: 3290 3291 3292 Generating HDLC for residue 1086 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1087 Number of atoms it contains 3 Atoms: 3293 3294 3295 Generating HDLC for residue 1087 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1088 Number of atoms it contains 3 Atoms: 3296 3297 3298 Generating HDLC for residue 1088 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1089 Number of atoms it contains 3 Atoms: 3299 3300 3301 Generating HDLC for residue 1089 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1090 Number of atoms it contains 3 Atoms: 3302 3303 3304 Generating HDLC for residue 1090 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1091 Number of atoms it contains 3 Atoms: 3305 3306 3307 Generating HDLC for residue 1091 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1092 Number of atoms it contains 3 Atoms: 3308 3309 3310 Generating HDLC for residue 1092 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1093 Number of atoms it contains 3 Atoms: 3311 3312 3313 Generating HDLC for residue 1093 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1094 Number of atoms it contains 3 Atoms: 3314 3315 3316 Generating HDLC for residue 1094 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1095 Number of atoms it contains 3 Atoms: 3317 3318 3319 Generating HDLC for residue 1095 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1096 Number of atoms it contains 3 Atoms: 3320 3321 3322 Generating HDLC for residue 1096 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1097 Number of atoms it contains 3 Atoms: 3323 3324 3325 Generating HDLC for residue 1097 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1098 Number of atoms it contains 3 Atoms: 3326 3327 3328 Generating HDLC for residue 1098 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1099 Number of atoms it contains 3 Atoms: 3329 3330 3331 Generating HDLC for residue 1099 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1100 Number of atoms it contains 3 Atoms: 3332 3333 3334 Generating HDLC for residue 1100 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1101 Number of atoms it contains 3 Atoms: 3335 3336 3337 Generating HDLC for residue 1101 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1102 Number of atoms it contains 3 Atoms: 3338 3339 3340 Generating HDLC for residue 1102 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1103 Number of atoms it contains 3 Atoms: 3341 3342 3343 Generating HDLC for residue 1103 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1104 Number of atoms it contains 3 Atoms: 3344 3345 3346 Generating HDLC for residue 1104 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1105 Number of atoms it contains 3 Atoms: 3347 3348 3349 Generating HDLC for residue 1105 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1106 Number of atoms it contains 3 Atoms: 3350 3351 3352 Generating HDLC for residue 1106 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1107 Number of atoms it contains 3 Atoms: 3353 3354 3355 Generating HDLC for residue 1107 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1108 Number of atoms it contains 3 Atoms: 3356 3357 3358 Generating HDLC for residue 1108 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1109 Number of atoms it contains 3 Atoms: 3359 3360 3361 Generating HDLC for residue 1109 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1110 Number of atoms it contains 3 Atoms: 3362 3363 3364 Generating HDLC for residue 1110 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1111 Number of atoms it contains 3 Atoms: 3365 3366 3367 Generating HDLC for residue 1111 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1112 Number of atoms it contains 3 Atoms: 3368 3369 3370 Generating HDLC for residue 1112 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1113 Number of atoms it contains 3 Atoms: 3371 3372 3373 Generating HDLC for residue 1113 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1114 Number of atoms it contains 3 Atoms: 3374 3375 3376 Generating HDLC for residue 1114 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1115 Number of atoms it contains 3 Atoms: 3377 3378 3379 Generating HDLC for residue 1115 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1116 Number of atoms it contains 3 Atoms: 3380 3381 3382 Generating HDLC for residue 1116 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1117 Number of atoms it contains 3 Atoms: 3383 3384 3385 Generating HDLC for residue 1117 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1118 Number of atoms it contains 3 Atoms: 3386 3387 3388 Generating HDLC for residue 1118 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1119 Number of atoms it contains 3 Atoms: 3389 3390 3391 Generating HDLC for residue 1119 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1120 Number of atoms it contains 3 Atoms: 3392 3393 3394 Generating HDLC for residue 1120 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1121 Number of atoms it contains 3 Atoms: 3395 3396 3397 Generating HDLC for residue 1121 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1122 Number of atoms it contains 3 Atoms: 3398 3399 3400 Generating HDLC for residue 1122 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1123 Number of atoms it contains 3 Atoms: 3401 3402 3403 Generating HDLC for residue 1123 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1124 Number of atoms it contains 3 Atoms: 3404 3405 3406 Generating HDLC for residue 1124 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1125 Number of atoms it contains 3 Atoms: 3407 3408 3409 Generating HDLC for residue 1125 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1126 Number of atoms it contains 3 Atoms: 3410 3411 3412 Generating HDLC for residue 1126 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1127 Number of atoms it contains 3 Atoms: 3413 3414 3415 Generating HDLC for residue 1127 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1128 Number of atoms it contains 3 Atoms: 3416 3417 3418 Generating HDLC for residue 1128 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1129 Number of atoms it contains 3 Atoms: 3419 3420 3421 Generating HDLC for residue 1129 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1130 Number of atoms it contains 3 Atoms: 3422 3423 3424 Generating HDLC for residue 1130 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1131 Number of atoms it contains 3 Atoms: 3425 3426 3427 Generating HDLC for residue 1131 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1132 Number of atoms it contains 3 Atoms: 3428 3429 3430 Generating HDLC for residue 1132 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1133 Number of atoms it contains 3 Atoms: 3431 3432 3433 Generating HDLC for residue 1133 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1134 Number of atoms it contains 3 Atoms: 3434 3435 3436 Generating HDLC for residue 1134 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1135 Number of atoms it contains 3 Atoms: 3437 3438 3439 Generating HDLC for residue 1135 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1136 Number of atoms it contains 3 Atoms: 3440 3441 3442 Generating HDLC for residue 1136 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1137 Number of atoms it contains 3 Atoms: 3443 3444 3445 Generating HDLC for residue 1137 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1138 Number of atoms it contains 3 Atoms: 3446 3447 3448 Generating HDLC for residue 1138 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1139 Number of atoms it contains 3 Atoms: 3449 3450 3451 Generating HDLC for residue 1139 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1140 Number of atoms it contains 3 Atoms: 3452 3453 3454 Generating HDLC for residue 1140 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1141 Number of atoms it contains 3 Atoms: 3455 3456 3457 Generating HDLC for residue 1141 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1142 Number of atoms it contains 3 Atoms: 3458 3459 3460 Generating HDLC for residue 1142 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1143 Number of atoms it contains 3 Atoms: 3461 3462 3463 Generating HDLC for residue 1143 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1144 Number of atoms it contains 3 Atoms: 3464 3465 3466 Generating HDLC for residue 1144 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1145 Number of atoms it contains 3 Atoms: 3467 3468 3469 Generating HDLC for residue 1145 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1146 Number of atoms it contains 3 Atoms: 3470 3471 3472 Generating HDLC for residue 1146 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1147 Number of atoms it contains 3 Atoms: 3473 3474 3475 Generating HDLC for residue 1147 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1148 Number of atoms it contains 3 Atoms: 3476 3477 3478 Generating HDLC for residue 1148 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1149 Number of atoms it contains 3 Atoms: 3479 3480 3481 Generating HDLC for residue 1149 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1150 Number of atoms it contains 3 Atoms: 3482 3483 3484 Generating HDLC for residue 1150 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1151 Number of atoms it contains 3 Atoms: 3485 3486 3487 Generating HDLC for residue 1151 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1152 Number of atoms it contains 3 Atoms: 3488 3489 3490 Generating HDLC for residue 1152 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1153 Number of atoms it contains 3 Atoms: 3491 3492 3493 Generating HDLC for residue 1153 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1154 Number of atoms it contains 3 Atoms: 3494 3495 3496 Generating HDLC for residue 1154 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1155 Number of atoms it contains 3 Atoms: 3497 3498 3499 Generating HDLC for residue 1155 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1156 Number of atoms it contains 3 Atoms: 3500 3501 3502 Generating HDLC for residue 1156 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1157 Number of atoms it contains 3 Atoms: 3503 3504 3505 Generating HDLC for residue 1157 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1158 Number of atoms it contains 3 Atoms: 3506 3507 3508 Generating HDLC for residue 1158 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1159 Number of atoms it contains 3 Atoms: 3509 3510 3511 Generating HDLC for residue 1159 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1160 Number of atoms it contains 3 Atoms: 3512 3513 3514 Generating HDLC for residue 1160 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1161 Number of atoms it contains 3 Atoms: 3515 3516 3517 Generating HDLC for residue 1161 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1162 Number of atoms it contains 3 Atoms: 3518 3519 3520 Generating HDLC for residue 1162 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1163 Number of atoms it contains 3 Atoms: 3521 3522 3523 Generating HDLC for residue 1163 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1164 Number of atoms it contains 3 Atoms: 3524 3525 3526 Generating HDLC for residue 1164 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1165 Number of atoms it contains 3 Atoms: 3527 3528 3529 Generating HDLC for residue 1165 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1166 Number of atoms it contains 3 Atoms: 3530 3531 3532 Generating HDLC for residue 1166 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1167 Number of atoms it contains 3 Atoms: 3533 3534 3535 Generating HDLC for residue 1167 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1168 Number of atoms it contains 3 Atoms: 3536 3537 3538 Generating HDLC for residue 1168 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1169 Number of atoms it contains 3 Atoms: 3539 3540 3541 Generating HDLC for residue 1169 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1170 Number of atoms it contains 3 Atoms: 3542 3543 3544 Generating HDLC for residue 1170 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1171 Number of atoms it contains 3 Atoms: 3545 3546 3547 Generating HDLC for residue 1171 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1172 Number of atoms it contains 3 Atoms: 3548 3549 3550 Generating HDLC for residue 1172 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1173 Number of atoms it contains 3 Atoms: 3551 3552 3553 Generating HDLC for residue 1173 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1174 Number of atoms it contains 3 Atoms: 3554 3555 3556 Generating HDLC for residue 1174 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1175 Number of atoms it contains 3 Atoms: 3557 3558 3559 Generating HDLC for residue 1175 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1176 Number of atoms it contains 3 Atoms: 3560 3561 3562 Generating HDLC for residue 1176 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1177 Number of atoms it contains 3 Atoms: 3563 3564 3565 Generating HDLC for residue 1177 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1178 Number of atoms it contains 3 Atoms: 3566 3567 3568 Generating HDLC for residue 1178 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1179 Number of atoms it contains 3 Atoms: 3569 3570 3571 Generating HDLC for residue 1179 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1180 Number of atoms it contains 3 Atoms: 3572 3573 3574 Generating HDLC for residue 1180 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1181 Number of atoms it contains 3 Atoms: 3575 3576 3577 Generating HDLC for residue 1181 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1182 Number of atoms it contains 3 Atoms: 3578 3579 3580 Generating HDLC for residue 1182 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1183 Number of atoms it contains 3 Atoms: 3581 3582 3583 Generating HDLC for residue 1183 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1184 Number of atoms it contains 3 Atoms: 3584 3585 3586 Generating HDLC for residue 1184 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1185 Number of atoms it contains 3 Atoms: 3587 3588 3589 Generating HDLC for residue 1185 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1186 Number of atoms it contains 3 Atoms: 3590 3591 3592 Generating HDLC for residue 1186 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1187 Number of atoms it contains 3 Atoms: 3593 3594 3595 Generating HDLC for residue 1187 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1188 Number of atoms it contains 3 Atoms: 3596 3597 3598 Generating HDLC for residue 1188 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1189 Number of atoms it contains 3 Atoms: 3599 3600 3601 Generating HDLC for residue 1189 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1190 Number of atoms it contains 3 Atoms: 3602 3603 3604 Generating HDLC for residue 1190 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1191 Number of atoms it contains 3 Atoms: 3605 3606 3607 Generating HDLC for residue 1191 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1192 Number of atoms it contains 3 Atoms: 3608 3609 3610 Generating HDLC for residue 1192 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1193 Number of atoms it contains 3 Atoms: 3611 3612 3613 Generating HDLC for residue 1193 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1194 Number of atoms it contains 3 Atoms: 3614 3615 3616 Generating HDLC for residue 1194 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1195 Number of atoms it contains 3 Atoms: 3617 3618 3619 Generating HDLC for residue 1195 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1196 Number of atoms it contains 3 Atoms: 3620 3621 3622 Generating HDLC for residue 1196 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1197 Number of atoms it contains 3 Atoms: 3623 3624 3625 Generating HDLC for residue 1197 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1198 Number of atoms it contains 3 Atoms: 3626 3627 3628 Generating HDLC for residue 1198 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1199 Number of atoms it contains 3 Atoms: 3629 3630 3631 Generating HDLC for residue 1199 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1200 Number of atoms it contains 3 Atoms: 3632 3633 3634 Generating HDLC for residue 1200 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1201 Number of atoms it contains 3 Atoms: 3635 3636 3637 Generating HDLC for residue 1201 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1202 Number of atoms it contains 3 Atoms: 3638 3639 3640 Generating HDLC for residue 1202 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1203 Number of atoms it contains 3 Atoms: 3641 3642 3643 Generating HDLC for residue 1203 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1204 Number of atoms it contains 3 Atoms: 3644 3645 3646 Generating HDLC for residue 1204 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1205 Number of atoms it contains 3 Atoms: 3647 3648 3649 Generating HDLC for residue 1205 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1206 Number of atoms it contains 3 Atoms: 3650 3651 3652 Generating HDLC for residue 1206 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1207 Number of atoms it contains 3 Atoms: 3653 3654 3655 Generating HDLC for residue 1207 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1208 Number of atoms it contains 3 Atoms: 3656 3657 3658 Generating HDLC for residue 1208 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1209 Number of atoms it contains 3 Atoms: 3659 3660 3661 Generating HDLC for residue 1209 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1210 Number of atoms it contains 3 Atoms: 3662 3663 3664 Generating HDLC for residue 1210 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1211 Number of atoms it contains 3 Atoms: 3665 3666 3667 Generating HDLC for residue 1211 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1212 Number of atoms it contains 3 Atoms: 3668 3669 3670 Generating HDLC for residue 1212 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1213 Number of atoms it contains 3 Atoms: 3671 3672 3673 Generating HDLC for residue 1213 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1214 Number of atoms it contains 3 Atoms: 3674 3675 3676 Generating HDLC for residue 1214 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1215 Number of atoms it contains 3 Atoms: 3677 3678 3679 Generating HDLC for residue 1215 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1216 Number of atoms it contains 3 Atoms: 3680 3681 3682 Generating HDLC for residue 1216 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1217 Number of atoms it contains 3 Atoms: 3683 3684 3685 Generating HDLC for residue 1217 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1218 Number of atoms it contains 3 Atoms: 3686 3687 3688 Generating HDLC for residue 1218 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1219 Number of atoms it contains 3 Atoms: 3689 3690 3691 Generating HDLC for residue 1219 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1220 Number of atoms it contains 3 Atoms: 3692 3693 3694 Generating HDLC for residue 1220 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1221 Number of atoms it contains 3 Atoms: 3695 3696 3697 Generating HDLC for residue 1221 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1222 Number of atoms it contains 3 Atoms: 3698 3699 3700 Generating HDLC for residue 1222 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1223 Number of atoms it contains 3 Atoms: 3701 3702 3703 Generating HDLC for residue 1223 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1224 Number of atoms it contains 3 Atoms: 3704 3705 3706 Generating HDLC for residue 1224 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1225 Number of atoms it contains 3 Atoms: 3707 3708 3709 Generating HDLC for residue 1225 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1226 Number of atoms it contains 3 Atoms: 3710 3711 3712 Generating HDLC for residue 1226 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1227 Number of atoms it contains 3 Atoms: 3713 3714 3715 Generating HDLC for residue 1227 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1228 Number of atoms it contains 3 Atoms: 3716 3717 3718 Generating HDLC for residue 1228 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1229 Number of atoms it contains 3 Atoms: 3719 3720 3721 Generating HDLC for residue 1229 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1230 Number of atoms it contains 3 Atoms: 3722 3723 3724 Generating HDLC for residue 1230 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1231 Number of atoms it contains 3 Atoms: 3725 3726 3727 Generating HDLC for residue 1231 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1232 Number of atoms it contains 3 Atoms: 3728 3729 3730 Generating HDLC for residue 1232 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1233 Number of atoms it contains 3 Atoms: 3731 3732 3733 Generating HDLC for residue 1233 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1234 Number of atoms it contains 3 Atoms: 3734 3735 3736 Generating HDLC for residue 1234 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1235 Number of atoms it contains 3 Atoms: 3737 3738 3739 Generating HDLC for residue 1235 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1236 Number of atoms it contains 3 Atoms: 3740 3741 3742 Generating HDLC for residue 1236 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1237 Number of atoms it contains 3 Atoms: 3743 3744 3745 Generating HDLC for residue 1237 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1238 Number of atoms it contains 3 Atoms: 3746 3747 3748 Generating HDLC for residue 1238 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1239 Number of atoms it contains 3 Atoms: 3749 3750 3751 Generating HDLC for residue 1239 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1240 Number of atoms it contains 3 Atoms: 3752 3753 3754 Generating HDLC for residue 1240 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1241 Number of atoms it contains 3 Atoms: 3755 3756 3757 Generating HDLC for residue 1241 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1242 Number of atoms it contains 3 Atoms: 3758 3759 3760 Generating HDLC for residue 1242 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1243 Number of atoms it contains 3 Atoms: 3761 3762 3763 Generating HDLC for residue 1243 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1244 Number of atoms it contains 3 Atoms: 3764 3765 3766 Generating HDLC for residue 1244 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1245 Number of atoms it contains 3 Atoms: 3767 3768 3769 Generating HDLC for residue 1245 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1246 Number of atoms it contains 3 Atoms: 3770 3771 3772 Generating HDLC for residue 1246 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1247 Number of atoms it contains 3 Atoms: 3773 3774 3775 Generating HDLC for residue 1247 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1248 Number of atoms it contains 3 Atoms: 3776 3777 3778 Generating HDLC for residue 1248 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1249 Number of atoms it contains 3 Atoms: 3779 3780 3781 Generating HDLC for residue 1249 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1250 Number of atoms it contains 3 Atoms: 3782 3783 3784 Generating HDLC for residue 1250 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1251 Number of atoms it contains 3 Atoms: 3785 3786 3787 Generating HDLC for residue 1251 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1252 Number of atoms it contains 3 Atoms: 3788 3789 3790 Generating HDLC for residue 1252 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1253 Number of atoms it contains 3 Atoms: 3791 3792 3793 Generating HDLC for residue 1253 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1254 Number of atoms it contains 3 Atoms: 3794 3795 3796 Generating HDLC for residue 1254 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1255 Number of atoms it contains 3 Atoms: 3797 3798 3799 Generating HDLC for residue 1255 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1256 Number of atoms it contains 3 Atoms: 3800 3801 3802 Generating HDLC for residue 1256 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1257 Number of atoms it contains 3 Atoms: 3803 3804 3805 Generating HDLC for residue 1257 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1258 Number of atoms it contains 3 Atoms: 3806 3807 3808 Generating HDLC for residue 1258 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1259 Number of atoms it contains 3 Atoms: 3809 3810 3811 Generating HDLC for residue 1259 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1260 Number of atoms it contains 3 Atoms: 3812 3813 3814 Generating HDLC for residue 1260 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1261 Number of atoms it contains 3 Atoms: 3815 3816 3817 Generating HDLC for residue 1261 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1262 Number of atoms it contains 3 Atoms: 3818 3819 3820 Generating HDLC for residue 1262 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1263 Number of atoms it contains 3 Atoms: 3821 3822 3823 Generating HDLC for residue 1263 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1264 Number of atoms it contains 3 Atoms: 3824 3825 3826 Generating HDLC for residue 1264 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1265 Number of atoms it contains 3 Atoms: 3827 3828 3829 Generating HDLC for residue 1265 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1266 Number of atoms it contains 3 Atoms: 3830 3831 3832 Generating HDLC for residue 1266 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1267 Number of atoms it contains 3 Atoms: 3833 3834 3835 Generating HDLC for residue 1267 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1268 Number of atoms it contains 3 Atoms: 3836 3837 3838 Generating HDLC for residue 1268 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1269 Number of atoms it contains 3 Atoms: 3839 3840 3841 Generating HDLC for residue 1269 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1270 Number of atoms it contains 3 Atoms: 3842 3843 3844 Generating HDLC for residue 1270 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1271 Number of atoms it contains 3 Atoms: 3845 3846 3847 Generating HDLC for residue 1271 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1272 Number of atoms it contains 3 Atoms: 3848 3849 3850 Generating HDLC for residue 1272 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1273 Number of atoms it contains 3 Atoms: 3851 3852 3853 Generating HDLC for residue 1273 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1274 Number of atoms it contains 3 Atoms: 3854 3855 3856 Generating HDLC for residue 1274 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1275 Number of atoms it contains 3 Atoms: 3857 3858 3859 Generating HDLC for residue 1275 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1276 Number of atoms it contains 3 Atoms: 3860 3861 3862 Generating HDLC for residue 1276 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1277 Number of atoms it contains 3 Atoms: 3863 3864 3865 Generating HDLC for residue 1277 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1278 Number of atoms it contains 3 Atoms: 3866 3867 3868 Generating HDLC for residue 1278 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1279 Number of atoms it contains 3 Atoms: 3869 3870 3871 Generating HDLC for residue 1279 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1280 Number of atoms it contains 3 Atoms: 3872 3873 3874 Generating HDLC for residue 1280 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1281 Number of atoms it contains 3 Atoms: 3875 3876 3877 Generating HDLC for residue 1281 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1282 Number of atoms it contains 3 Atoms: 3878 3879 3880 Generating HDLC for residue 1282 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1283 Number of atoms it contains 3 Atoms: 3881 3882 3883 Generating HDLC for residue 1283 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1284 Number of atoms it contains 3 Atoms: 3884 3885 3886 Generating HDLC for residue 1284 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1285 Number of atoms it contains 3 Atoms: 3887 3888 3889 Generating HDLC for residue 1285 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1286 Number of atoms it contains 3 Atoms: 3890 3891 3892 Generating HDLC for residue 1286 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1287 Number of atoms it contains 3 Atoms: 3893 3894 3895 Generating HDLC for residue 1287 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1288 Number of atoms it contains 3 Atoms: 3896 3897 3898 Generating HDLC for residue 1288 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1289 Number of atoms it contains 3 Atoms: 3899 3900 3901 Generating HDLC for residue 1289 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1290 Number of atoms it contains 3 Atoms: 3902 3903 3904 Generating HDLC for residue 1290 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1291 Number of atoms it contains 3 Atoms: 3905 3906 3907 Generating HDLC for residue 1291 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1292 Number of atoms it contains 3 Atoms: 3908 3909 3910 Generating HDLC for residue 1292 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1293 Number of atoms it contains 3 Atoms: 3911 3912 3913 Generating HDLC for residue 1293 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1294 Number of atoms it contains 3 Atoms: 3914 3915 3916 Generating HDLC for residue 1294 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1295 Number of atoms it contains 3 Atoms: 3917 3918 3919 Generating HDLC for residue 1295 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1296 Number of atoms it contains 3 Atoms: 3920 3921 3922 Generating HDLC for residue 1296 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1297 Number of atoms it contains 3 Atoms: 3923 3924 3925 Generating HDLC for residue 1297 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1298 Number of atoms it contains 3 Atoms: 3926 3927 3928 Generating HDLC for residue 1298 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1299 Number of atoms it contains 3 Atoms: 3929 3930 3931 Generating HDLC for residue 1299 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1300 Number of atoms it contains 3 Atoms: 3932 3933 3934 Generating HDLC for residue 1300 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1301 Number of atoms it contains 3 Atoms: 3935 3936 3937 Generating HDLC for residue 1301 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1302 Number of atoms it contains 3 Atoms: 3938 3939 3940 Generating HDLC for residue 1302 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1303 Number of atoms it contains 3 Atoms: 3941 3942 3943 Generating HDLC for residue 1303 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1304 Number of atoms it contains 3 Atoms: 3944 3945 3946 Generating HDLC for residue 1304 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1305 Number of atoms it contains 3 Atoms: 3947 3948 3949 Generating HDLC for residue 1305 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1306 Number of atoms it contains 3 Atoms: 3950 3951 3952 Generating HDLC for residue 1306 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1307 Number of atoms it contains 3 Atoms: 3953 3954 3955 Generating HDLC for residue 1307 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1308 Number of atoms it contains 3 Atoms: 3956 3957 3958 Generating HDLC for residue 1308 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1309 Number of atoms it contains 3 Atoms: 3959 3960 3961 Generating HDLC for residue 1309 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1310 Number of atoms it contains 3 Atoms: 3962 3963 3964 Generating HDLC for residue 1310 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1311 Number of atoms it contains 3 Atoms: 3965 3966 3967 Generating HDLC for residue 1311 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1312 Number of atoms it contains 3 Atoms: 3968 3969 3970 Generating HDLC for residue 1312 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1313 Number of atoms it contains 3 Atoms: 3971 3972 3973 Generating HDLC for residue 1313 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1314 Number of atoms it contains 3 Atoms: 3974 3975 3976 Generating HDLC for residue 1314 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1315 Number of atoms it contains 3 Atoms: 3977 3978 3979 Generating HDLC for residue 1315 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1316 Number of atoms it contains 3 Atoms: 3980 3981 3982 Generating HDLC for residue 1316 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1317 Number of atoms it contains 3 Atoms: 3983 3984 3985 Generating HDLC for residue 1317 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1318 Number of atoms it contains 3 Atoms: 3986 3987 3988 Generating HDLC for residue 1318 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1319 Number of atoms it contains 3 Atoms: 3989 3990 3991 Generating HDLC for residue 1319 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1320 Number of atoms it contains 3 Atoms: 3992 3993 3994 Generating HDLC for residue 1320 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1321 Number of atoms it contains 3 Atoms: 3995 3996 3997 Generating HDLC for residue 1321 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1322 Number of atoms it contains 3 Atoms: 3998 3999 4000 Generating HDLC for residue 1322 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1323 Number of atoms it contains 3 Atoms: 4001 4002 4003 Generating HDLC for residue 1323 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1324 Number of atoms it contains 3 Atoms: 4004 4005 4006 Generating HDLC for residue 1324 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1325 Number of atoms it contains 3 Atoms: 4007 4008 4009 Generating HDLC for residue 1325 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1326 Number of atoms it contains 3 Atoms: 4010 4011 4012 Generating HDLC for residue 1326 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1327 Number of atoms it contains 3 Atoms: 4013 4014 4015 Generating HDLC for residue 1327 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1328 Number of atoms it contains 3 Atoms: 4016 4017 4018 Generating HDLC for residue 1328 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1329 Number of atoms it contains 3 Atoms: 4019 4020 4021 Generating HDLC for residue 1329 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1330 Number of atoms it contains 3 Atoms: 4022 4023 4024 Generating HDLC for residue 1330 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1331 Number of atoms it contains 3 Atoms: 4025 4026 4027 Generating HDLC for residue 1331 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1332 Number of atoms it contains 3 Atoms: 4028 4029 4030 Generating HDLC for residue 1332 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1333 Number of atoms it contains 3 Atoms: 4031 4032 4033 Generating HDLC for residue 1333 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1334 Number of atoms it contains 3 Atoms: 4034 4035 4036 Generating HDLC for residue 1334 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1335 Number of atoms it contains 3 Atoms: 4037 4038 4039 Generating HDLC for residue 1335 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1336 Number of atoms it contains 3 Atoms: 4040 4041 4042 Generating HDLC for residue 1336 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1337 Number of atoms it contains 3 Atoms: 4043 4044 4045 Generating HDLC for residue 1337 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1338 Number of atoms it contains 3 Atoms: 4046 4047 4048 Generating HDLC for residue 1338 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1339 Number of atoms it contains 3 Atoms: 4049 4050 4051 Generating HDLC for residue 1339 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1340 Number of atoms it contains 3 Atoms: 4052 4053 4054 Generating HDLC for residue 1340 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1341 Number of atoms it contains 3 Atoms: 4055 4056 4057 Generating HDLC for residue 1341 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1342 Number of atoms it contains 3 Atoms: 4058 4059 4060 Generating HDLC for residue 1342 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1343 Number of atoms it contains 3 Atoms: 4061 4062 4063 Generating HDLC for residue 1343 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1344 Number of atoms it contains 3 Atoms: 4064 4065 4066 Generating HDLC for residue 1344 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1345 Number of atoms it contains 3 Atoms: 4067 4068 4069 Generating HDLC for residue 1345 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1346 Number of atoms it contains 3 Atoms: 4070 4071 4072 Generating HDLC for residue 1346 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1347 Number of atoms it contains 3 Atoms: 4073 4074 4075 Generating HDLC for residue 1347 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1348 Number of atoms it contains 3 Atoms: 4076 4077 4078 Generating HDLC for residue 1348 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1349 Number of atoms it contains 3 Atoms: 4079 4080 4081 Generating HDLC for residue 1349 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1350 Number of atoms it contains 3 Atoms: 4082 4083 4084 Generating HDLC for residue 1350 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1351 Number of atoms it contains 3 Atoms: 4085 4086 4087 Generating HDLC for residue 1351 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1352 Number of atoms it contains 3 Atoms: 4088 4089 4090 Generating HDLC for residue 1352 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1353 Number of atoms it contains 3 Atoms: 4091 4092 4093 Generating HDLC for residue 1353 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1354 Number of atoms it contains 3 Atoms: 4094 4095 4096 Generating HDLC for residue 1354 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1355 Number of atoms it contains 3 Atoms: 4097 4098 4099 Generating HDLC for residue 1355 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1356 Number of atoms it contains 3 Atoms: 4100 4101 4102 Generating HDLC for residue 1356 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1357 Number of atoms it contains 3 Atoms: 4103 4104 4105 Generating HDLC for residue 1357 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1358 Number of atoms it contains 3 Atoms: 4106 4107 4108 Generating HDLC for residue 1358 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1359 Number of atoms it contains 3 Atoms: 4109 4110 4111 Generating HDLC for residue 1359 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1360 Number of atoms it contains 3 Atoms: 4112 4113 4114 Generating HDLC for residue 1360 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1361 Number of atoms it contains 3 Atoms: 4115 4116 4117 Generating HDLC for residue 1361 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1362 Number of atoms it contains 3 Atoms: 4118 4119 4120 Generating HDLC for residue 1362 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1363 Number of atoms it contains 3 Atoms: 4121 4122 4123 Generating HDLC for residue 1363 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1364 Number of atoms it contains 3 Atoms: 4124 4125 4126 Generating HDLC for residue 1364 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1365 Number of atoms it contains 3 Atoms: 4127 4128 4129 Generating HDLC for residue 1365 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1366 Number of atoms it contains 3 Atoms: 4130 4131 4132 Generating HDLC for residue 1366 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1367 Number of atoms it contains 3 Atoms: 4133 4134 4135 Generating HDLC for residue 1367 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1368 Number of atoms it contains 3 Atoms: 4136 4137 4138 Generating HDLC for residue 1368 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1369 Number of atoms it contains 3 Atoms: 4139 4140 4141 Generating HDLC for residue 1369 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1370 Number of atoms it contains 3 Atoms: 4142 4143 4144 Generating HDLC for residue 1370 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1371 Number of atoms it contains 3 Atoms: 4145 4146 4147 Generating HDLC for residue 1371 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1372 Number of atoms it contains 3 Atoms: 4148 4149 4150 Generating HDLC for residue 1372 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1373 Number of atoms it contains 3 Atoms: 4151 4152 4153 Generating HDLC for residue 1373 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1374 Number of atoms it contains 3 Atoms: 4154 4155 4156 Generating HDLC for residue 1374 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1375 Number of atoms it contains 3 Atoms: 4157 4158 4159 Generating HDLC for residue 1375 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1376 Number of atoms it contains 3 Atoms: 4160 4161 4162 Generating HDLC for residue 1376 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1377 Number of atoms it contains 3 Atoms: 4163 4164 4165 Generating HDLC for residue 1377 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1378 Number of atoms it contains 3 Atoms: 4166 4167 4168 Generating HDLC for residue 1378 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1379 Number of atoms it contains 3 Atoms: 4169 4170 4171 Generating HDLC for residue 1379 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1380 Number of atoms it contains 3 Atoms: 4172 4173 4174 Generating HDLC for residue 1380 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1381 Number of atoms it contains 3 Atoms: 4175 4176 4177 Generating HDLC for residue 1381 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1382 Number of atoms it contains 3 Atoms: 4178 4179 4180 Generating HDLC for residue 1382 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1383 Number of atoms it contains 3 Atoms: 4181 4182 4183 Generating HDLC for residue 1383 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1384 Number of atoms it contains 3 Atoms: 4184 4185 4186 Generating HDLC for residue 1384 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1385 Number of atoms it contains 3 Atoms: 4187 4188 4189 Generating HDLC for residue 1385 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1386 Number of atoms it contains 3 Atoms: 4190 4191 4192 Generating HDLC for residue 1386 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1387 Number of atoms it contains 3 Atoms: 4193 4194 4195 Generating HDLC for residue 1387 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1388 Number of atoms it contains 3 Atoms: 4196 4197 4198 Generating HDLC for residue 1388 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1389 Number of atoms it contains 3 Atoms: 4199 4200 4201 Generating HDLC for residue 1389 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1390 Number of atoms it contains 3 Atoms: 4202 4203 4204 Generating HDLC for residue 1390 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1391 Number of atoms it contains 3 Atoms: 4205 4206 4207 Generating HDLC for residue 1391 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1392 Number of atoms it contains 3 Atoms: 4208 4209 4210 Generating HDLC for residue 1392 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1393 Number of atoms it contains 3 Atoms: 4211 4212 4213 Generating HDLC for residue 1393 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1394 Number of atoms it contains 3 Atoms: 4214 4215 4216 Generating HDLC for residue 1394 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1395 Number of atoms it contains 3 Atoms: 4217 4218 4219 Generating HDLC for residue 1395 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1396 Number of atoms it contains 3 Atoms: 4220 4221 4222 Generating HDLC for residue 1396 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1397 Number of atoms it contains 3 Atoms: 4223 4224 4225 Generating HDLC for residue 1397 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1398 Number of atoms it contains 3 Atoms: 4226 4227 4228 Generating HDLC for residue 1398 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1399 Number of atoms it contains 3 Atoms: 4229 4230 4231 Generating HDLC for residue 1399 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1400 Number of atoms it contains 3 Atoms: 4232 4233 4234 Generating HDLC for residue 1400 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1401 Number of atoms it contains 3 Atoms: 4235 4236 4237 Generating HDLC for residue 1401 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1402 Number of atoms it contains 3 Atoms: 4238 4239 4240 Generating HDLC for residue 1402 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1403 Number of atoms it contains 3 Atoms: 4241 4242 4243 Generating HDLC for residue 1403 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1404 Number of atoms it contains 3 Atoms: 4244 4245 4246 Generating HDLC for residue 1404 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1405 Number of atoms it contains 3 Atoms: 4247 4248 4249 Generating HDLC for residue 1405 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1406 Number of atoms it contains 3 Atoms: 4250 4251 4252 Generating HDLC for residue 1406 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1407 Number of atoms it contains 3 Atoms: 4253 4254 4255 Generating HDLC for residue 1407 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1408 Number of atoms it contains 3 Atoms: 4256 4257 4258 Generating HDLC for residue 1408 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1409 Number of atoms it contains 3 Atoms: 4259 4260 4261 Generating HDLC for residue 1409 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1410 Number of atoms it contains 3 Atoms: 4262 4263 4264 Generating HDLC for residue 1410 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1411 Number of atoms it contains 3 Atoms: 4265 4266 4267 Generating HDLC for residue 1411 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1412 Number of atoms it contains 3 Atoms: 4268 4269 4270 Generating HDLC for residue 1412 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1413 Number of atoms it contains 3 Atoms: 4271 4272 4273 Generating HDLC for residue 1413 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1414 Number of atoms it contains 3 Atoms: 4274 4275 4276 Generating HDLC for residue 1414 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1415 Number of atoms it contains 3 Atoms: 4277 4278 4279 Generating HDLC for residue 1415 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1416 Number of atoms it contains 3 Atoms: 4280 4281 4282 Generating HDLC for residue 1416 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1417 Number of atoms it contains 3 Atoms: 4283 4284 4285 Generating HDLC for residue 1417 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1418 Number of atoms it contains 3 Atoms: 4286 4287 4288 Generating HDLC for residue 1418 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1419 Number of atoms it contains 3 Atoms: 4289 4290 4291 Generating HDLC for residue 1419 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1420 Number of atoms it contains 3 Atoms: 4292 4293 4294 Generating HDLC for residue 1420 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1421 Number of atoms it contains 3 Atoms: 4295 4296 4297 Generating HDLC for residue 1421 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1422 Number of atoms it contains 3 Atoms: 4298 4299 4300 Generating HDLC for residue 1422 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1423 Number of atoms it contains 3 Atoms: 4301 4302 4303 Generating HDLC for residue 1423 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1424 Number of atoms it contains 3 Atoms: 4304 4305 4306 Generating HDLC for residue 1424 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1425 Number of atoms it contains 3 Atoms: 4307 4308 4309 Generating HDLC for residue 1425 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1426 Number of atoms it contains 3 Atoms: 4310 4311 4312 Generating HDLC for residue 1426 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1427 Number of atoms it contains 3 Atoms: 4313 4314 4315 Generating HDLC for residue 1427 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1428 Number of atoms it contains 3 Atoms: 4316 4317 4318 Generating HDLC for residue 1428 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1429 Number of atoms it contains 3 Atoms: 4319 4320 4321 Generating HDLC for residue 1429 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1430 Number of atoms it contains 3 Atoms: 4322 4323 4324 Generating HDLC for residue 1430 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1431 Number of atoms it contains 3 Atoms: 4325 4326 4327 Generating HDLC for residue 1431 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1432 Number of atoms it contains 3 Atoms: 4328 4329 4330 Generating HDLC for residue 1432 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1433 Number of atoms it contains 3 Atoms: 4331 4332 4333 Generating HDLC for residue 1433 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1434 Number of atoms it contains 3 Atoms: 4334 4335 4336 Generating HDLC for residue 1434 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1435 Number of atoms it contains 3 Atoms: 4337 4338 4339 Generating HDLC for residue 1435 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1436 Number of atoms it contains 3 Atoms: 4340 4341 4342 Generating HDLC for residue 1436 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1437 Number of atoms it contains 3 Atoms: 4343 4344 4345 Generating HDLC for residue 1437 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1438 Number of atoms it contains 3 Atoms: 4346 4347 4348 Generating HDLC for residue 1438 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1439 Number of atoms it contains 3 Atoms: 4349 4350 4351 Generating HDLC for residue 1439 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1440 Number of atoms it contains 3 Atoms: 4352 4353 4354 Generating HDLC for residue 1440 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1441 Number of atoms it contains 3 Atoms: 4355 4356 4357 Generating HDLC for residue 1441 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1442 Number of atoms it contains 3 Atoms: 4358 4359 4360 Generating HDLC for residue 1442 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1443 Number of atoms it contains 3 Atoms: 4361 4362 4363 Generating HDLC for residue 1443 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1444 Number of atoms it contains 3 Atoms: 4364 4365 4366 Generating HDLC for residue 1444 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1445 Number of atoms it contains 3 Atoms: 4367 4368 4369 Generating HDLC for residue 1445 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1446 Number of atoms it contains 3 Atoms: 4370 4371 4372 Generating HDLC for residue 1446 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1447 Number of atoms it contains 3 Atoms: 4373 4374 4375 Generating HDLC for residue 1447 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1448 Number of atoms it contains 3 Atoms: 4376 4377 4378 Generating HDLC for residue 1448 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1449 Number of atoms it contains 3 Atoms: 4379 4380 4381 Generating HDLC for residue 1449 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1450 Number of atoms it contains 3 Atoms: 4382 4383 4384 Generating HDLC for residue 1450 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1451 Number of atoms it contains 3 Atoms: 4385 4386 4387 Generating HDLC for residue 1451 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1452 Number of atoms it contains 3 Atoms: 4388 4389 4390 Generating HDLC for residue 1452 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1453 Number of atoms it contains 3 Atoms: 4391 4392 4393 Generating HDLC for residue 1453 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1454 Number of atoms it contains 3 Atoms: 4394 4395 4396 Generating HDLC for residue 1454 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1455 Number of atoms it contains 3 Atoms: 4397 4398 4399 Generating HDLC for residue 1455 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1456 Number of atoms it contains 3 Atoms: 4400 4401 4402 Generating HDLC for residue 1456 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1457 Number of atoms it contains 3 Atoms: 4403 4404 4405 Generating HDLC for residue 1457 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1458 Number of atoms it contains 3 Atoms: 4406 4407 4408 Generating HDLC for residue 1458 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1459 Number of atoms it contains 3 Atoms: 4409 4410 4411 Generating HDLC for residue 1459 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1460 Number of atoms it contains 3 Atoms: 4412 4413 4414 Generating HDLC for residue 1460 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1461 Number of atoms it contains 3 Atoms: 4415 4416 4417 Generating HDLC for residue 1461 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1462 Number of atoms it contains 3 Atoms: 4418 4419 4420 Generating HDLC for residue 1462 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1463 Number of atoms it contains 3 Atoms: 4421 4422 4423 Generating HDLC for residue 1463 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1464 Number of atoms it contains 3 Atoms: 4424 4425 4426 Generating HDLC for residue 1464 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1465 Number of atoms it contains 3 Atoms: 4427 4428 4429 Generating HDLC for residue 1465 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1466 Number of atoms it contains 3 Atoms: 4430 4431 4432 Generating HDLC for residue 1466 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1467 Number of atoms it contains 3 Atoms: 4433 4434 4435 Generating HDLC for residue 1467 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1468 Number of atoms it contains 3 Atoms: 4436 4437 4438 Generating HDLC for residue 1468 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1469 Number of atoms it contains 3 Atoms: 4439 4440 4441 Generating HDLC for residue 1469 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1470 Number of atoms it contains 3 Atoms: 4442 4443 4444 Generating HDLC for residue 1470 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1471 Number of atoms it contains 3 Atoms: 4445 4446 4447 Generating HDLC for residue 1471 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1472 Number of atoms it contains 3 Atoms: 4448 4449 4450 Generating HDLC for residue 1472 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1473 Number of atoms it contains 3 Atoms: 4451 4452 4453 Generating HDLC for residue 1473 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1474 Number of atoms it contains 3 Atoms: 4454 4455 4456 Generating HDLC for residue 1474 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1475 Number of atoms it contains 3 Atoms: 4457 4458 4459 Generating HDLC for residue 1475 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1476 Number of atoms it contains 3 Atoms: 4460 4461 4462 Generating HDLC for residue 1476 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1477 Number of atoms it contains 3 Atoms: 4463 4464 4465 Generating HDLC for residue 1477 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1478 Number of atoms it contains 3 Atoms: 4466 4467 4468 Generating HDLC for residue 1478 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1479 Number of atoms it contains 3 Atoms: 4469 4470 4471 Generating HDLC for residue 1479 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1480 Number of atoms it contains 3 Atoms: 4472 4473 4474 Generating HDLC for residue 1480 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1481 Number of atoms it contains 3 Atoms: 4475 4476 4477 Generating HDLC for residue 1481 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1482 Number of atoms it contains 3 Atoms: 4478 4479 4480 Generating HDLC for residue 1482 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1483 Number of atoms it contains 3 Atoms: 4481 4482 4483 Generating HDLC for residue 1483 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1484 Number of atoms it contains 3 Atoms: 4484 4485 4486 Generating HDLC for residue 1484 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1485 Number of atoms it contains 3 Atoms: 4487 4488 4489 Generating HDLC for residue 1485 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1486 Number of atoms it contains 3 Atoms: 4490 4491 4492 Generating HDLC for residue 1486 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1487 Number of atoms it contains 3 Atoms: 4493 4494 4495 Generating HDLC for residue 1487 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1488 Number of atoms it contains 3 Atoms: 4496 4497 4498 Generating HDLC for residue 1488 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1489 Number of atoms it contains 3 Atoms: 4499 4500 4501 Generating HDLC for residue 1489 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1490 Number of atoms it contains 3 Atoms: 4502 4503 4504 Generating HDLC for residue 1490 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1491 Number of atoms it contains 3 Atoms: 4505 4506 4507 Generating HDLC for residue 1491 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1492 Number of atoms it contains 3 Atoms: 4508 4509 4510 Generating HDLC for residue 1492 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1493 Number of atoms it contains 3 Atoms: 4511 4512 4513 Generating HDLC for residue 1493 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1494 Number of atoms it contains 3 Atoms: 4514 4515 4516 Generating HDLC for residue 1494 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1495 Number of atoms it contains 3 Atoms: 4517 4518 4519 Generating HDLC for residue 1495 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1496 Number of atoms it contains 3 Atoms: 4520 4521 4522 Generating HDLC for residue 1496 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1497 Number of atoms it contains 3 Atoms: 4523 4524 4525 Generating HDLC for residue 1497 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1498 Number of atoms it contains 3 Atoms: 4526 4527 4528 Generating HDLC for residue 1498 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1499 Number of atoms it contains 3 Atoms: 4529 4530 4531 Generating HDLC for residue 1499 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1500 Number of atoms it contains 3 Atoms: 4532 4533 4534 Generating HDLC for residue 1500 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1501 Number of atoms it contains 3 Atoms: 4535 4536 4537 Generating HDLC for residue 1501 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1502 Number of atoms it contains 3 Atoms: 4538 4539 4540 Generating HDLC for residue 1502 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1503 Number of atoms it contains 3 Atoms: 4541 4542 4543 Generating HDLC for residue 1503 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1504 Number of atoms it contains 3 Atoms: 4544 4545 4546 Generating HDLC for residue 1504 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1505 Number of atoms it contains 3 Atoms: 4547 4548 4549 Generating HDLC for residue 1505 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1506 Number of atoms it contains 3 Atoms: 4550 4551 4552 Generating HDLC for residue 1506 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1507 Number of atoms it contains 3 Atoms: 4553 4554 4555 Generating HDLC for residue 1507 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1508 Number of atoms it contains 3 Atoms: 4556 4557 4558 Generating HDLC for residue 1508 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1509 Number of atoms it contains 3 Atoms: 4559 4560 4561 Generating HDLC for residue 1509 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1510 Number of atoms it contains 3 Atoms: 4562 4563 4564 Generating HDLC for residue 1510 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1511 Number of atoms it contains 3 Atoms: 4565 4566 4567 Generating HDLC for residue 1511 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1512 Number of atoms it contains 3 Atoms: 4568 4569 4570 Generating HDLC for residue 1512 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1513 Number of atoms it contains 3 Atoms: 4571 4572 4573 Generating HDLC for residue 1513 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1514 Number of atoms it contains 3 Atoms: 4574 4575 4576 Generating HDLC for residue 1514 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1515 Number of atoms it contains 3 Atoms: 4577 4578 4579 Generating HDLC for residue 1515 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1516 Number of atoms it contains 3 Atoms: 4580 4581 4582 Generating HDLC for residue 1516 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1517 Number of atoms it contains 3 Atoms: 4583 4584 4585 Generating HDLC for residue 1517 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1518 Number of atoms it contains 3 Atoms: 4586 4587 4588 Generating HDLC for residue 1518 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1519 Number of atoms it contains 3 Atoms: 4589 4590 4591 Generating HDLC for residue 1519 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1520 Number of atoms it contains 3 Atoms: 4592 4593 4594 Generating HDLC for residue 1520 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1521 Number of atoms it contains 3 Atoms: 4595 4596 4597 Generating HDLC for residue 1521 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1522 Number of atoms it contains 3 Atoms: 4598 4599 4600 Generating HDLC for residue 1522 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1523 Number of atoms it contains 3 Atoms: 4601 4602 4603 Generating HDLC for residue 1523 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1524 Number of atoms it contains 3 Atoms: 4604 4605 4606 Generating HDLC for residue 1524 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1525 Number of atoms it contains 3 Atoms: 4607 4608 4609 Generating HDLC for residue 1525 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1526 Number of atoms it contains 3 Atoms: 4610 4611 4612 Generating HDLC for residue 1526 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1527 Number of atoms it contains 3 Atoms: 4613 4614 4615 Generating HDLC for residue 1527 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1528 Number of atoms it contains 3 Atoms: 4616 4617 4618 Generating HDLC for residue 1528 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1529 Number of atoms it contains 3 Atoms: 4619 4620 4621 Generating HDLC for residue 1529 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1530 Number of atoms it contains 3 Atoms: 4622 4623 4624 Generating HDLC for residue 1530 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1531 Number of atoms it contains 3 Atoms: 4625 4626 4627 Generating HDLC for residue 1531 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1532 Number of atoms it contains 3 Atoms: 4628 4629 4630 Generating HDLC for residue 1532 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1533 Number of atoms it contains 3 Atoms: 4631 4632 4633 Generating HDLC for residue 1533 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1534 Number of atoms it contains 3 Atoms: 4634 4635 4636 Generating HDLC for residue 1534 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1535 Number of atoms it contains 3 Atoms: 4637 4638 4639 Generating HDLC for residue 1535 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1536 Number of atoms it contains 3 Atoms: 4640 4641 4642 Generating HDLC for residue 1536 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1537 Number of atoms it contains 3 Atoms: 4643 4644 4645 Generating HDLC for residue 1537 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1538 Number of atoms it contains 3 Atoms: 4646 4647 4648 Generating HDLC for residue 1538 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1539 Number of atoms it contains 3 Atoms: 4649 4650 4651 Generating HDLC for residue 1539 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1540 Number of atoms it contains 3 Atoms: 4652 4653 4654 Generating HDLC for residue 1540 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1541 Number of atoms it contains 3 Atoms: 4655 4656 4657 Generating HDLC for residue 1541 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1542 Number of atoms it contains 3 Atoms: 4658 4659 4660 Generating HDLC for residue 1542 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1543 Number of atoms it contains 3 Atoms: 4661 4662 4663 Generating HDLC for residue 1543 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1544 Number of atoms it contains 3 Atoms: 4667 4668 4669 Generating HDLC for residue 1544 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1545 Number of atoms it contains 3 Atoms: 4670 4671 4672 Generating HDLC for residue 1545 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1546 Number of atoms it contains 3 Atoms: 4673 4674 4675 Generating HDLC for residue 1546 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1547 Number of atoms it contains 3 Atoms: 4676 4677 4678 Generating HDLC for residue 1547 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1548 Number of atoms it contains 3 Atoms: 4679 4680 4681 Generating HDLC for residue 1548 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1549 Number of atoms it contains 3 Atoms: 4682 4683 4684 Generating HDLC for residue 1549 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1550 Number of atoms it contains 3 Atoms: 4685 4686 4687 Generating HDLC for residue 1550 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1551 Number of atoms it contains 3 Atoms: 4688 4689 4690 Generating HDLC for residue 1551 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1552 Number of atoms it contains 3 Atoms: 4691 4692 4693 Generating HDLC for residue 1552 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1553 Number of atoms it contains 3 Atoms: 4694 4695 4696 Generating HDLC for residue 1553 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1554 Number of atoms it contains 3 Atoms: 4697 4698 4699 Generating HDLC for residue 1554 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1555 Number of atoms it contains 3 Atoms: 4700 4701 4702 Generating HDLC for residue 1555 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1556 Number of atoms it contains 3 Atoms: 4703 4704 4705 Generating HDLC for residue 1556 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1557 Number of atoms it contains 3 Atoms: 4706 4707 4708 Generating HDLC for residue 1557 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1558 Number of atoms it contains 3 Atoms: 4709 4710 4711 Generating HDLC for residue 1558 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1559 Number of atoms it contains 3 Atoms: 4712 4713 4714 Generating HDLC for residue 1559 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1560 Number of atoms it contains 3 Atoms: 4715 4716 4717 Generating HDLC for residue 1560 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1561 Number of atoms it contains 3 Atoms: 4718 4719 4720 Generating HDLC for residue 1561 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1562 Number of atoms it contains 3 Atoms: 4721 4722 4723 Generating HDLC for residue 1562 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1563 Number of atoms it contains 3 Atoms: 4724 4725 4726 Generating HDLC for residue 1563 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1564 Number of atoms it contains 3 Atoms: 4727 4728 4729 Generating HDLC for residue 1564 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1565 Number of atoms it contains 3 Atoms: 4730 4731 4732 Generating HDLC for residue 1565 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1566 Number of atoms it contains 3 Atoms: 4733 4734 4735 Generating HDLC for residue 1566 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1567 Number of atoms it contains 3 Atoms: 4736 4737 4738 Generating HDLC for residue 1567 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1568 Number of atoms it contains 3 Atoms: 4739 4740 4741 Generating HDLC for residue 1568 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1569 Number of atoms it contains 3 Atoms: 4742 4743 4744 Generating HDLC for residue 1569 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1570 Number of atoms it contains 3 Atoms: 4745 4746 4747 Generating HDLC for residue 1570 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1571 Number of atoms it contains 3 Atoms: 4748 4749 4750 Generating HDLC for residue 1571 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1572 Number of atoms it contains 3 Atoms: 4751 4752 4753 Generating HDLC for residue 1572 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1573 Number of atoms it contains 3 Atoms: 4754 4755 4756 Generating HDLC for residue 1573 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1574 Number of atoms it contains 3 Atoms: 4757 4758 4759 Generating HDLC for residue 1574 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1575 Number of atoms it contains 3 Atoms: 4760 4761 4762 Generating HDLC for residue 1575 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1576 Number of atoms it contains 3 Atoms: 4763 4764 4765 Generating HDLC for residue 1576 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1577 Number of atoms it contains 3 Atoms: 4766 4767 4768 Generating HDLC for residue 1577 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1578 Number of atoms it contains 3 Atoms: 4769 4770 4771 Generating HDLC for residue 1578 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1579 Number of atoms it contains 3 Atoms: 4772 4773 4774 Generating HDLC for residue 1579 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1580 Number of atoms it contains 3 Atoms: 4775 4776 4777 Generating HDLC for residue 1580 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1581 Number of atoms it contains 3 Atoms: 4778 4779 4780 Generating HDLC for residue 1581 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1582 Number of atoms it contains 3 Atoms: 4781 4782 4783 Generating HDLC for residue 1582 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1583 Number of atoms it contains 3 Atoms: 4784 4785 4786 Generating HDLC for residue 1583 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1584 Number of atoms it contains 3 Atoms: 4787 4788 4789 Generating HDLC for residue 1584 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1585 Number of atoms it contains 3 Atoms: 4790 4791 4792 Generating HDLC for residue 1585 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1586 Number of atoms it contains 3 Atoms: 4793 4794 4795 Generating HDLC for residue 1586 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1587 Number of atoms it contains 3 Atoms: 4796 4797 4798 Generating HDLC for residue 1587 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1588 Number of atoms it contains 3 Atoms: 4799 4800 4801 Generating HDLC for residue 1588 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1589 Number of atoms it contains 3 Atoms: 4802 4803 4804 Generating HDLC for residue 1589 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1590 Number of atoms it contains 3 Atoms: 4805 4806 4807 Generating HDLC for residue 1590 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1591 Number of atoms it contains 3 Atoms: 4808 4809 4810 Generating HDLC for residue 1591 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1592 Number of atoms it contains 3 Atoms: 4811 4812 4813 Generating HDLC for residue 1592 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1593 Number of atoms it contains 3 Atoms: 4814 4815 4816 Generating HDLC for residue 1593 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1594 Number of atoms it contains 3 Atoms: 4817 4818 4819 Generating HDLC for residue 1594 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1595 Number of atoms it contains 3 Atoms: 4820 4821 4822 Generating HDLC for residue 1595 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1596 Number of atoms it contains 3 Atoms: 4823 4824 4825 Generating HDLC for residue 1596 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1597 Number of atoms it contains 3 Atoms: 4826 4827 4828 Generating HDLC for residue 1597 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1598 Number of atoms it contains 3 Atoms: 4829 4830 4831 Generating HDLC for residue 1598 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1599 Number of atoms it contains 3 Atoms: 4832 4833 4834 Generating HDLC for residue 1599 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1600 Number of atoms it contains 3 Atoms: 4835 4836 4837 Generating HDLC for residue 1600 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1601 Number of atoms it contains 3 Atoms: 4838 4839 4840 Generating HDLC for residue 1601 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1602 Number of atoms it contains 3 Atoms: 4841 4842 4843 Generating HDLC for residue 1602 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1603 Number of atoms it contains 3 Atoms: 4844 4845 4846 Generating HDLC for residue 1603 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1604 Number of atoms it contains 3 Atoms: 4847 4848 4849 Generating HDLC for residue 1604 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1605 Number of atoms it contains 3 Atoms: 4850 4851 4852 Generating HDLC for residue 1605 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1606 Number of atoms it contains 3 Atoms: 4853 4854 4855 Generating HDLC for residue 1606 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1607 Number of atoms it contains 3 Atoms: 4856 4857 4858 Generating HDLC for residue 1607 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1608 Number of atoms it contains 3 Atoms: 4859 4860 4861 Generating HDLC for residue 1608 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1609 Number of atoms it contains 3 Atoms: 4862 4863 4864 Generating HDLC for residue 1609 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1610 Number of atoms it contains 3 Atoms: 4865 4866 4867 Generating HDLC for residue 1610 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1611 Number of atoms it contains 3 Atoms: 4868 4869 4870 Generating HDLC for residue 1611 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1612 Number of atoms it contains 3 Atoms: 4871 4872 4873 Generating HDLC for residue 1612 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1613 Number of atoms it contains 3 Atoms: 4874 4875 4876 Generating HDLC for residue 1613 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1614 Number of atoms it contains 3 Atoms: 4877 4878 4879 Generating HDLC for residue 1614 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1615 Number of atoms it contains 3 Atoms: 4880 4881 4882 Generating HDLC for residue 1615 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1616 Number of atoms it contains 3 Atoms: 4883 4884 4885 Generating HDLC for residue 1616 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1617 Number of atoms it contains 3 Atoms: 4886 4887 4888 Generating HDLC for residue 1617 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1618 Number of atoms it contains 3 Atoms: 4889 4890 4891 Generating HDLC for residue 1618 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1619 Number of atoms it contains 3 Atoms: 4892 4893 4894 Generating HDLC for residue 1619 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1620 Number of atoms it contains 3 Atoms: 4895 4896 4897 Generating HDLC for residue 1620 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1621 Number of atoms it contains 3 Atoms: 4898 4899 4900 Generating HDLC for residue 1621 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1622 Number of atoms it contains 3 Atoms: 4901 4902 4903 Generating HDLC for residue 1622 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1623 Number of atoms it contains 3 Atoms: 4904 4905 4906 Generating HDLC for residue 1623 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1624 Number of atoms it contains 3 Atoms: 4907 4908 4909 Generating HDLC for residue 1624 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1625 Number of atoms it contains 3 Atoms: 4910 4911 4912 Generating HDLC for residue 1625 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1626 Number of atoms it contains 3 Atoms: 4913 4914 4915 Generating HDLC for residue 1626 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1627 Number of atoms it contains 3 Atoms: 4916 4917 4918 Generating HDLC for residue 1627 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1628 Number of atoms it contains 3 Atoms: 4919 4920 4921 Generating HDLC for residue 1628 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1629 Number of atoms it contains 3 Atoms: 4922 4923 4924 Generating HDLC for residue 1629 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1630 Number of atoms it contains 3 Atoms: 4925 4926 4927 Generating HDLC for residue 1630 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1631 Number of atoms it contains 3 Atoms: 4928 4929 4930 Generating HDLC for residue 1631 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1632 Number of atoms it contains 3 Atoms: 4931 4932 4933 Generating HDLC for residue 1632 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1633 Number of atoms it contains 3 Atoms: 4934 4935 4936 Generating HDLC for residue 1633 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1634 Number of atoms it contains 3 Atoms: 4937 4938 4939 Generating HDLC for residue 1634 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1635 Number of atoms it contains 3 Atoms: 4940 4941 4942 Generating HDLC for residue 1635 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1636 Number of atoms it contains 3 Atoms: 4943 4944 4945 Generating HDLC for residue 1636 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1637 Number of atoms it contains 3 Atoms: 4946 4947 4948 Generating HDLC for residue 1637 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1638 Number of atoms it contains 3 Atoms: 4949 4950 4951 Generating HDLC for residue 1638 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1639 Number of atoms it contains 3 Atoms: 4952 4953 4954 Generating HDLC for residue 1639 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1640 Number of atoms it contains 3 Atoms: 4955 4956 4957 Generating HDLC for residue 1640 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1641 Number of atoms it contains 3 Atoms: 4958 4959 4960 Generating HDLC for residue 1641 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1642 Number of atoms it contains 3 Atoms: 4961 4962 4963 Generating HDLC for residue 1642 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1643 Number of atoms it contains 3 Atoms: 4964 4965 4966 Generating HDLC for residue 1643 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1644 Number of atoms it contains 3 Atoms: 4967 4968 4969 Generating HDLC for residue 1644 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1645 Number of atoms it contains 3 Atoms: 4970 4971 4972 Generating HDLC for residue 1645 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1646 Number of atoms it contains 3 Atoms: 4973 4974 4975 Generating HDLC for residue 1646 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1647 Number of atoms it contains 3 Atoms: 4976 4977 4978 Generating HDLC for residue 1647 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1648 Number of atoms it contains 3 Atoms: 4979 4980 4981 Generating HDLC for residue 1648 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1649 Number of atoms it contains 3 Atoms: 4982 4983 4984 Generating HDLC for residue 1649 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1650 Number of atoms it contains 3 Atoms: 4985 4986 4987 Generating HDLC for residue 1650 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1651 Number of atoms it contains 3 Atoms: 4988 4989 4990 Generating HDLC for residue 1651 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1652 Number of atoms it contains 3 Atoms: 4991 4992 4993 Generating HDLC for residue 1652 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1653 Number of atoms it contains 3 Atoms: 4994 4995 4996 Generating HDLC for residue 1653 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1654 Number of atoms it contains 3 Atoms: 4997 4998 4999 Generating HDLC for residue 1654 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1655 Number of atoms it contains 3 Atoms: 5000 5001 5002 Generating HDLC for residue 1655 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1656 Number of atoms it contains 3 Atoms: 5003 5004 5005 Generating HDLC for residue 1656 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1657 Number of atoms it contains 3 Atoms: 5006 5007 5008 Generating HDLC for residue 1657 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1658 Number of atoms it contains 3 Atoms: 5009 5010 5011 Generating HDLC for residue 1658 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1659 Number of atoms it contains 3 Atoms: 5012 5013 5014 Generating HDLC for residue 1659 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1660 Number of atoms it contains 3 Atoms: 5015 5016 5017 Generating HDLC for residue 1660 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1661 Number of atoms it contains 3 Atoms: 5018 5019 5020 Generating HDLC for residue 1661 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1662 Number of atoms it contains 3 Atoms: 5021 5022 5023 Generating HDLC for residue 1662 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1663 Number of atoms it contains 3 Atoms: 5024 5025 5026 Generating HDLC for residue 1663 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1664 Number of atoms it contains 3 Atoms: 5027 5028 5029 Generating HDLC for residue 1664 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1665 Number of atoms it contains 3 Atoms: 5030 5031 5032 Generating HDLC for residue 1665 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1666 Number of atoms it contains 3 Atoms: 5033 5034 5035 Generating HDLC for residue 1666 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1667 Number of atoms it contains 3 Atoms: 5036 5037 5038 Generating HDLC for residue 1667 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1668 Number of atoms it contains 3 Atoms: 5039 5040 5041 Generating HDLC for residue 1668 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1669 Number of atoms it contains 3 Atoms: 5042 5043 5044 Generating HDLC for residue 1669 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1670 Number of atoms it contains 3 Atoms: 5045 5046 5047 Generating HDLC for residue 1670 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1671 Number of atoms it contains 3 Atoms: 5048 5049 5050 Generating HDLC for residue 1671 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1672 Number of atoms it contains 3 Atoms: 5051 5052 5053 Generating HDLC for residue 1672 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1673 Number of atoms it contains 3 Atoms: 5054 5055 5056 Generating HDLC for residue 1673 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1674 Number of atoms it contains 3 Atoms: 5057 5058 5059 Generating HDLC for residue 1674 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1675 Number of atoms it contains 3 Atoms: 5060 5061 5062 Generating HDLC for residue 1675 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1676 Number of atoms it contains 3 Atoms: 5063 5064 5065 Generating HDLC for residue 1676 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1677 Number of atoms it contains 3 Atoms: 5066 5067 5068 Generating HDLC for residue 1677 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1678 Number of atoms it contains 3 Atoms: 5069 5070 5071 Generating HDLC for residue 1678 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1679 Number of atoms it contains 3 Atoms: 5072 5073 5074 Generating HDLC for residue 1679 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1680 Number of atoms it contains 3 Atoms: 5075 5076 5077 Generating HDLC for residue 1680 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1681 Number of atoms it contains 3 Atoms: 5078 5079 5080 Generating HDLC for residue 1681 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1682 Number of atoms it contains 3 Atoms: 5081 5082 5083 Generating HDLC for residue 1682 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1683 Number of atoms it contains 3 Atoms: 5084 5085 5086 Generating HDLC for residue 1683 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1684 Number of atoms it contains 3 Atoms: 5087 5088 5089 Generating HDLC for residue 1684 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1685 Number of atoms it contains 3 Atoms: 5090 5091 5092 Generating HDLC for residue 1685 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1686 Number of atoms it contains 3 Atoms: 5093 5094 5095 Generating HDLC for residue 1686 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1687 Number of atoms it contains 3 Atoms: 5096 5097 5098 Generating HDLC for residue 1687 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1688 Number of atoms it contains 3 Atoms: 5099 5100 5101 Generating HDLC for residue 1688 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1689 Number of atoms it contains 3 Atoms: 5102 5103 5104 Generating HDLC for residue 1689 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1690 Number of atoms it contains 3 Atoms: 5105 5106 5107 Generating HDLC for residue 1690 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1691 Number of atoms it contains 3 Atoms: 5108 5109 5110 Generating HDLC for residue 1691 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1692 Number of atoms it contains 3 Atoms: 5111 5112 5113 Generating HDLC for residue 1692 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1693 Number of atoms it contains 3 Atoms: 5114 5115 5116 Generating HDLC for residue 1693 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1694 Number of atoms it contains 3 Atoms: 5117 5118 5119 Generating HDLC for residue 1694 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1695 Number of atoms it contains 3 Atoms: 5120 5121 5122 Generating HDLC for residue 1695 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1696 Number of atoms it contains 3 Atoms: 5123 5124 5125 Generating HDLC for residue 1696 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1697 Number of atoms it contains 3 Atoms: 5126 5127 5128 Generating HDLC for residue 1697 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1698 Number of atoms it contains 3 Atoms: 5129 5130 5131 Generating HDLC for residue 1698 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1699 Number of atoms it contains 3 Atoms: 5132 5133 5134 Generating HDLC for residue 1699 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1700 Number of atoms it contains 3 Atoms: 5135 5136 5137 Generating HDLC for residue 1700 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1701 Number of atoms it contains 3 Atoms: 5138 5139 5140 Generating HDLC for residue 1701 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1702 Number of atoms it contains 3 Atoms: 5141 5142 5143 Generating HDLC for residue 1702 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1703 Number of atoms it contains 3 Atoms: 5144 5145 5146 Generating HDLC for residue 1703 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1704 Number of atoms it contains 3 Atoms: 5147 5148 5149 Generating HDLC for residue 1704 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1705 Number of atoms it contains 3 Atoms: 5150 5151 5152 Generating HDLC for residue 1705 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1706 Number of atoms it contains 3 Atoms: 5153 5154 5155 Generating HDLC for residue 1706 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1707 Number of atoms it contains 3 Atoms: 5156 5157 5158 Generating HDLC for residue 1707 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1708 Number of atoms it contains 3 Atoms: 5159 5160 5161 Generating HDLC for residue 1708 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1709 Number of atoms it contains 3 Atoms: 5162 5163 5164 Generating HDLC for residue 1709 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1710 Number of atoms it contains 3 Atoms: 5165 5166 5167 Generating HDLC for residue 1710 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1711 Number of atoms it contains 3 Atoms: 5168 5169 5170 Generating HDLC for residue 1711 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1712 Number of atoms it contains 3 Atoms: 5171 5172 5173 Generating HDLC for residue 1712 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1713 Number of atoms it contains 3 Atoms: 5174 5175 5176 Generating HDLC for residue 1713 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1714 Number of atoms it contains 3 Atoms: 5177 5178 5179 Generating HDLC for residue 1714 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1715 Number of atoms it contains 3 Atoms: 5180 5181 5182 Generating HDLC for residue 1715 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1716 Number of atoms it contains 3 Atoms: 5183 5184 5185 Generating HDLC for residue 1716 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1717 Number of atoms it contains 3 Atoms: 5186 5187 5188 Generating HDLC for residue 1717 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1718 Number of atoms it contains 3 Atoms: 5189 5190 5191 Generating HDLC for residue 1718 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1719 Number of atoms it contains 3 Atoms: 5192 5193 5194 Generating HDLC for residue 1719 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1720 Number of atoms it contains 3 Atoms: 5195 5196 5197 Generating HDLC for residue 1720 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1721 Number of atoms it contains 3 Atoms: 5198 5199 5200 Generating HDLC for residue 1721 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1722 Number of atoms it contains 3 Atoms: 5201 5202 5203 Generating HDLC for residue 1722 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1723 Number of atoms it contains 3 Atoms: 5204 5205 5206 Generating HDLC for residue 1723 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1724 Number of atoms it contains 3 Atoms: 5207 5208 5209 Generating HDLC for residue 1724 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1725 Number of atoms it contains 3 Atoms: 5210 5211 5212 Generating HDLC for residue 1725 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1726 Number of atoms it contains 3 Atoms: 5213 5214 5215 Generating HDLC for residue 1726 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1727 Number of atoms it contains 3 Atoms: 5216 5217 5218 Generating HDLC for residue 1727 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1728 Number of atoms it contains 3 Atoms: 5219 5220 5221 Generating HDLC for residue 1728 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1729 Number of atoms it contains 3 Atoms: 5222 5223 5224 Generating HDLC for residue 1729 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1730 Number of atoms it contains 3 Atoms: 5225 5226 5227 Generating HDLC for residue 1730 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1731 Number of atoms it contains 3 Atoms: 5228 5229 5230 Generating HDLC for residue 1731 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1732 Number of atoms it contains 3 Atoms: 5231 5232 5233 Generating HDLC for residue 1732 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1733 Number of atoms it contains 3 Atoms: 5234 5235 5236 Generating HDLC for residue 1733 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1734 Number of atoms it contains 3 Atoms: 5237 5238 5239 Generating HDLC for residue 1734 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1735 Number of atoms it contains 3 Atoms: 5240 5241 5242 Generating HDLC for residue 1735 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1736 Number of atoms it contains 3 Atoms: 5243 5244 5245 Generating HDLC for residue 1736 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1737 Number of atoms it contains 3 Atoms: 5246 5247 5248 Generating HDLC for residue 1737 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1738 Number of atoms it contains 3 Atoms: 5249 5250 5251 Generating HDLC for residue 1738 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1739 Number of atoms it contains 3 Atoms: 5252 5253 5254 Generating HDLC for residue 1739 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1740 Number of atoms it contains 3 Atoms: 5255 5256 5257 Generating HDLC for residue 1740 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1741 Number of atoms it contains 3 Atoms: 5258 5259 5260 Generating HDLC for residue 1741 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1742 Number of atoms it contains 3 Atoms: 5261 5262 5263 Generating HDLC for residue 1742 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1743 Number of atoms it contains 3 Atoms: 5264 5265 5266 Generating HDLC for residue 1743 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1744 Number of atoms it contains 3 Atoms: 5267 5268 5269 Generating HDLC for residue 1744 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1745 Number of atoms it contains 3 Atoms: 5270 5271 5272 Generating HDLC for residue 1745 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1746 Number of atoms it contains 3 Atoms: 5273 5274 5275 Generating HDLC for residue 1746 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1747 Number of atoms it contains 3 Atoms: 5276 5277 5278 Generating HDLC for residue 1747 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1748 Number of atoms it contains 3 Atoms: 5279 5280 5281 Generating HDLC for residue 1748 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1749 Number of atoms it contains 3 Atoms: 5282 5283 5284 Generating HDLC for residue 1749 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1750 Number of atoms it contains 3 Atoms: 5285 5286 5287 Generating HDLC for residue 1750 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1751 Number of atoms it contains 3 Atoms: 5288 5289 5290 Generating HDLC for residue 1751 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1752 Number of atoms it contains 3 Atoms: 5291 5292 5293 Generating HDLC for residue 1752 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1753 Number of atoms it contains 3 Atoms: 5294 5295 5296 Generating HDLC for residue 1753 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1754 Number of atoms it contains 3 Atoms: 5297 5298 5299 Generating HDLC for residue 1754 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1755 Number of atoms it contains 3 Atoms: 5300 5301 5302 Generating HDLC for residue 1755 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1756 Number of atoms it contains 3 Atoms: 5303 5304 5305 Generating HDLC for residue 1756 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1757 Number of atoms it contains 3 Atoms: 5306 5307 5308 Generating HDLC for residue 1757 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1758 Number of atoms it contains 3 Atoms: 5309 5310 5311 Generating HDLC for residue 1758 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1759 Number of atoms it contains 3 Atoms: 5312 5313 5314 Generating HDLC for residue 1759 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1760 Number of atoms it contains 3 Atoms: 5315 5316 5317 Generating HDLC for residue 1760 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1761 Number of atoms it contains 3 Atoms: 5318 5319 5320 Generating HDLC for residue 1761 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1762 Number of atoms it contains 3 Atoms: 5321 5322 5323 Generating HDLC for residue 1762 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1763 Number of atoms it contains 3 Atoms: 5324 5325 5326 Generating HDLC for residue 1763 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1764 Number of atoms it contains 3 Atoms: 5327 5328 5329 Generating HDLC for residue 1764 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1765 Number of atoms it contains 3 Atoms: 5330 5331 5332 Generating HDLC for residue 1765 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1766 Number of atoms it contains 3 Atoms: 5333 5334 5335 Generating HDLC for residue 1766 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1767 Number of atoms it contains 3 Atoms: 5336 5337 5338 Generating HDLC for residue 1767 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1768 Number of atoms it contains 3 Atoms: 5339 5340 5341 Generating HDLC for residue 1768 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1769 Number of atoms it contains 3 Atoms: 5342 5343 5344 Generating HDLC for residue 1769 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1770 Number of atoms it contains 3 Atoms: 5345 5346 5347 Generating HDLC for residue 1770 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1771 Number of atoms it contains 3 Atoms: 5348 5349 5350 Generating HDLC for residue 1771 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1772 Number of atoms it contains 3 Atoms: 5351 5352 5353 Generating HDLC for residue 1772 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1773 Number of atoms it contains 3 Atoms: 5354 5355 5356 Generating HDLC for residue 1773 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1774 Number of atoms it contains 3 Atoms: 5357 5358 5359 Generating HDLC for residue 1774 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1775 Number of atoms it contains 3 Atoms: 5360 5361 5362 Generating HDLC for residue 1775 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1776 Number of atoms it contains 3 Atoms: 5363 5364 5365 Generating HDLC for residue 1776 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1777 Number of atoms it contains 3 Atoms: 5366 5367 5368 Generating HDLC for residue 1777 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1778 Number of atoms it contains 3 Atoms: 5369 5370 5371 Generating HDLC for residue 1778 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1779 Number of atoms it contains 3 Atoms: 5372 5373 5374 Generating HDLC for residue 1779 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1780 Number of atoms it contains 3 Atoms: 5375 5376 5377 Generating HDLC for residue 1780 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1781 Number of atoms it contains 3 Atoms: 5378 5379 5380 Generating HDLC for residue 1781 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1782 Number of atoms it contains 3 Atoms: 5381 5382 5383 Generating HDLC for residue 1782 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1783 Number of atoms it contains 3 Atoms: 5384 5385 5386 Generating HDLC for residue 1783 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1784 Number of atoms it contains 3 Atoms: 5387 5388 5389 Generating HDLC for residue 1784 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1785 Number of atoms it contains 3 Atoms: 5390 5391 5392 Generating HDLC for residue 1785 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1786 Number of atoms it contains 3 Atoms: 5393 5394 5395 Generating HDLC for residue 1786 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1787 Number of atoms it contains 3 Atoms: 5396 5397 5398 Generating HDLC for residue 1787 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1788 Number of atoms it contains 3 Atoms: 5399 5400 5401 Generating HDLC for residue 1788 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1789 Number of atoms it contains 3 Atoms: 5402 5403 5404 Generating HDLC for residue 1789 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1790 Number of atoms it contains 3 Atoms: 5405 5406 5407 Generating HDLC for residue 1790 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1791 Number of atoms it contains 3 Atoms: 5408 5409 5410 Generating HDLC for residue 1791 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1792 Number of atoms it contains 3 Atoms: 5411 5412 5413 Generating HDLC for residue 1792 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1793 Number of atoms it contains 3 Atoms: 5414 5415 5416 Generating HDLC for residue 1793 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1794 Number of atoms it contains 3 Atoms: 5417 5418 5419 Generating HDLC for residue 1794 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1795 Number of atoms it contains 3 Atoms: 5420 5421 5422 Generating HDLC for residue 1795 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1796 Number of atoms it contains 3 Atoms: 5423 5424 5425 Generating HDLC for residue 1796 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1797 Number of atoms it contains 3 Atoms: 5426 5427 5428 Generating HDLC for residue 1797 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1798 Number of atoms it contains 3 Atoms: 5429 5430 5431 Generating HDLC for residue 1798 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1799 Number of atoms it contains 3 Atoms: 5432 5433 5434 Generating HDLC for residue 1799 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1800 Number of atoms it contains 3 Atoms: 5435 5436 5437 Generating HDLC for residue 1800 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1801 Number of atoms it contains 3 Atoms: 5438 5439 5440 Generating HDLC for residue 1801 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1802 Number of atoms it contains 3 Atoms: 5441 5442 5443 Generating HDLC for residue 1802 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1803 Number of atoms it contains 3 Atoms: 5444 5445 5446 Generating HDLC for residue 1803 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1804 Number of atoms it contains 3 Atoms: 5447 5448 5449 Generating HDLC for residue 1804 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1805 Number of atoms it contains 3 Atoms: 5450 5451 5452 Generating HDLC for residue 1805 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1806 Number of atoms it contains 3 Atoms: 5453 5454 5455 Generating HDLC for residue 1806 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1807 Number of atoms it contains 3 Atoms: 5456 5457 5458 Generating HDLC for residue 1807 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1808 Number of atoms it contains 3 Atoms: 5459 5460 5461 Generating HDLC for residue 1808 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1809 Number of atoms it contains 3 Atoms: 5462 5463 5464 Generating HDLC for residue 1809 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1810 Number of atoms it contains 3 Atoms: 5465 5466 5467 Generating HDLC for residue 1810 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1811 Number of atoms it contains 3 Atoms: 5468 5469 5470 Generating HDLC for residue 1811 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1812 Number of atoms it contains 3 Atoms: 5471 5472 5473 Generating HDLC for residue 1812 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1813 Number of atoms it contains 3 Atoms: 5474 5475 5476 Generating HDLC for residue 1813 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1814 Number of atoms it contains 3 Atoms: 5477 5478 5479 Generating HDLC for residue 1814 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1815 Number of atoms it contains 3 Atoms: 5480 5481 5482 Generating HDLC for residue 1815 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1816 Number of atoms it contains 3 Atoms: 5483 5484 5485 Generating HDLC for residue 1816 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1817 Number of atoms it contains 3 Atoms: 5486 5487 5488 Generating HDLC for residue 1817 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1818 Number of atoms it contains 3 Atoms: 5489 5490 5491 Generating HDLC for residue 1818 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1819 Number of atoms it contains 3 Atoms: 5492 5493 5494 Generating HDLC for residue 1819 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1820 Number of atoms it contains 3 Atoms: 5495 5496 5497 Generating HDLC for residue 1820 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1821 Number of atoms it contains 3 Atoms: 5498 5499 5500 Generating HDLC for residue 1821 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1822 Number of atoms it contains 3 Atoms: 5501 5502 5503 Generating HDLC for residue 1822 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1823 Number of atoms it contains 3 Atoms: 5504 5505 5506 Generating HDLC for residue 1823 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1824 Number of atoms it contains 3 Atoms: 5507 5508 5509 Generating HDLC for residue 1824 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1825 Number of atoms it contains 3 Atoms: 5510 5511 5512 Generating HDLC for residue 1825 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1826 Number of atoms it contains 3 Atoms: 5513 5514 5515 Generating HDLC for residue 1826 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1827 Number of atoms it contains 3 Atoms: 5516 5517 5518 Generating HDLC for residue 1827 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1828 Number of atoms it contains 3 Atoms: 5519 5520 5521 Generating HDLC for residue 1828 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1829 Number of atoms it contains 3 Atoms: 5522 5523 5524 Generating HDLC for residue 1829 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1830 Number of atoms it contains 3 Atoms: 5525 5526 5527 Generating HDLC for residue 1830 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1831 Number of atoms it contains 3 Atoms: 5528 5529 5530 Generating HDLC for residue 1831 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1832 Number of atoms it contains 3 Atoms: 5531 5532 5533 Generating HDLC for residue 1832 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1833 Number of atoms it contains 3 Atoms: 5534 5535 5536 Generating HDLC for residue 1833 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1834 Number of atoms it contains 3 Atoms: 5537 5538 5539 Generating HDLC for residue 1834 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1835 Number of atoms it contains 3 Atoms: 5540 5541 5542 Generating HDLC for residue 1835 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1836 Number of atoms it contains 3 Atoms: 5543 5544 5545 Generating HDLC for residue 1836 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1837 Number of atoms it contains 3 Atoms: 5546 5547 5548 Generating HDLC for residue 1837 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1838 Number of atoms it contains 3 Atoms: 5549 5550 5551 Generating HDLC for residue 1838 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1839 Number of atoms it contains 3 Atoms: 5552 5553 5554 Generating HDLC for residue 1839 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1840 Number of atoms it contains 3 Atoms: 5555 5556 5557 Generating HDLC for residue 1840 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1841 Number of atoms it contains 3 Atoms: 5558 5559 5560 Generating HDLC for residue 1841 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1842 Number of atoms it contains 3 Atoms: 5561 5562 5563 Generating HDLC for residue 1842 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1843 Number of atoms it contains 3 Atoms: 5564 5565 5566 Generating HDLC for residue 1843 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1844 Number of atoms it contains 3 Atoms: 5567 5568 5569 Generating HDLC for residue 1844 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1845 Number of atoms it contains 3 Atoms: 5570 5571 5572 Generating HDLC for residue 1845 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1846 Number of atoms it contains 3 Atoms: 5573 5574 5575 Generating HDLC for residue 1846 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1847 Number of atoms it contains 3 Atoms: 5576 5577 5578 Generating HDLC for residue 1847 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1848 Number of atoms it contains 3 Atoms: 5579 5580 5581 Generating HDLC for residue 1848 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1849 Number of atoms it contains 3 Atoms: 5582 5583 5584 Generating HDLC for residue 1849 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1850 Number of atoms it contains 3 Atoms: 5585 5586 5587 Generating HDLC for residue 1850 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1851 Number of atoms it contains 3 Atoms: 5588 5589 5590 Generating HDLC for residue 1851 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1852 Number of atoms it contains 3 Atoms: 5591 5592 5593 Generating HDLC for residue 1852 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1853 Number of atoms it contains 3 Atoms: 5594 5595 5596 Generating HDLC for residue 1853 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1854 Number of atoms it contains 3 Atoms: 5597 5598 5599 Generating HDLC for residue 1854 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1855 Number of atoms it contains 3 Atoms: 5600 5601 5602 Generating HDLC for residue 1855 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1856 Number of atoms it contains 3 Atoms: 5603 5604 5605 Generating HDLC for residue 1856 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1857 Number of atoms it contains 3 Atoms: 5606 5607 5608 Generating HDLC for residue 1857 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1858 Number of atoms it contains 3 Atoms: 5609 5610 5611 Generating HDLC for residue 1858 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1859 Number of atoms it contains 3 Atoms: 5612 5613 5614 Generating HDLC for residue 1859 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1860 Number of atoms it contains 3 Atoms: 5615 5616 5617 Generating HDLC for residue 1860 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1861 Number of atoms it contains 3 Atoms: 5618 5619 5620 Generating HDLC for residue 1861 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1862 Number of atoms it contains 3 Atoms: 5621 5622 5623 Generating HDLC for residue 1862 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1863 Number of atoms it contains 3 Atoms: 5624 5625 5626 Generating HDLC for residue 1863 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1864 Number of atoms it contains 3 Atoms: 5627 5628 5629 Generating HDLC for residue 1864 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1865 Number of atoms it contains 3 Atoms: 5630 5631 5632 Generating HDLC for residue 1865 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1866 Number of atoms it contains 3 Atoms: 5633 5634 5635 Generating HDLC for residue 1866 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1867 Number of atoms it contains 3 Atoms: 5636 5637 5638 Generating HDLC for residue 1867 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1868 Number of atoms it contains 3 Atoms: 5639 5640 5641 Generating HDLC for residue 1868 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1869 Number of atoms it contains 3 Atoms: 5642 5643 5644 Generating HDLC for residue 1869 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1870 Number of atoms it contains 3 Atoms: 5645 5646 5647 Generating HDLC for residue 1870 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1871 Number of atoms it contains 3 Atoms: 5648 5649 5650 Generating HDLC for residue 1871 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1872 Number of atoms it contains 3 Atoms: 5651 5652 5653 Generating HDLC for residue 1872 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1873 Number of atoms it contains 3 Atoms: 5654 5655 5656 Generating HDLC for residue 1873 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1874 Number of atoms it contains 3 Atoms: 5657 5658 5659 Generating HDLC for residue 1874 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1875 Number of atoms it contains 3 Atoms: 5660 5661 5662 Generating HDLC for residue 1875 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1876 Number of atoms it contains 3 Atoms: 5663 5664 5665 Generating HDLC for residue 1876 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1877 Number of atoms it contains 3 Atoms: 5666 5667 5668 Generating HDLC for residue 1877 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1878 Number of atoms it contains 3 Atoms: 5669 5670 5671 Generating HDLC for residue 1878 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1879 Number of atoms it contains 3 Atoms: 5672 5673 5674 Generating HDLC for residue 1879 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1880 Number of atoms it contains 3 Atoms: 5675 5676 5677 Generating HDLC for residue 1880 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1881 Number of atoms it contains 3 Atoms: 5678 5679 5680 Generating HDLC for residue 1881 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1882 Number of atoms it contains 3 Atoms: 5681 5682 5683 Generating HDLC for residue 1882 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1883 Number of atoms it contains 3 Atoms: 5684 5685 5686 Generating HDLC for residue 1883 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1884 Number of atoms it contains 3 Atoms: 5687 5688 5689 Generating HDLC for residue 1884 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1885 Number of atoms it contains 3 Atoms: 5690 5691 5692 Generating HDLC for residue 1885 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1886 Number of atoms it contains 3 Atoms: 5693 5694 5695 Generating HDLC for residue 1886 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1887 Number of atoms it contains 3 Atoms: 5696 5697 5698 Generating HDLC for residue 1887 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1888 Number of atoms it contains 3 Atoms: 5699 5700 5701 Generating HDLC for residue 1888 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1889 Number of atoms it contains 3 Atoms: 5702 5703 5704 Generating HDLC for residue 1889 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1890 Number of atoms it contains 3 Atoms: 5705 5706 5707 Generating HDLC for residue 1890 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1891 Number of atoms it contains 3 Atoms: 5708 5709 5710 Generating HDLC for residue 1891 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1892 Number of atoms it contains 3 Atoms: 5711 5712 5713 Generating HDLC for residue 1892 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1893 Number of atoms it contains 3 Atoms: 5714 5715 5716 Generating HDLC for residue 1893 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1894 Number of atoms it contains 3 Atoms: 5717 5718 5719 Generating HDLC for residue 1894 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1895 Number of atoms it contains 3 Atoms: 5720 5721 5722 Generating HDLC for residue 1895 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1896 Number of atoms it contains 3 Atoms: 5723 5724 5725 Generating HDLC for residue 1896 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1897 Number of atoms it contains 3 Atoms: 5726 5727 5728 Generating HDLC for residue 1897 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1898 Number of atoms it contains 3 Atoms: 5729 5730 5731 Generating HDLC for residue 1898 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1899 Number of atoms it contains 3 Atoms: 5732 5733 5734 Generating HDLC for residue 1899 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1900 Number of atoms it contains 3 Atoms: 5735 5736 5737 Generating HDLC for residue 1900 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1901 Number of atoms it contains 3 Atoms: 5738 5739 5740 Generating HDLC for residue 1901 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1902 Number of atoms it contains 3 Atoms: 5741 5742 5743 Generating HDLC for residue 1902 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1903 Number of atoms it contains 3 Atoms: 5744 5745 5746 Generating HDLC for residue 1903 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1904 Number of atoms it contains 3 Atoms: 5747 5748 5749 Generating HDLC for residue 1904 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1905 Number of atoms it contains 3 Atoms: 5750 5751 5752 Generating HDLC for residue 1905 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1906 Number of atoms it contains 3 Atoms: 5753 5754 5755 Generating HDLC for residue 1906 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1907 Number of atoms it contains 3 Atoms: 5756 5757 5758 Generating HDLC for residue 1907 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1908 Number of atoms it contains 3 Atoms: 5759 5760 5761 Generating HDLC for residue 1908 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1909 Number of atoms it contains 3 Atoms: 5762 5763 5764 Generating HDLC for residue 1909 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1910 Number of atoms it contains 3 Atoms: 5765 5766 5767 Generating HDLC for residue 1910 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1911 Number of atoms it contains 3 Atoms: 5768 5769 5770 Generating HDLC for residue 1911 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1912 Number of atoms it contains 3 Atoms: 5771 5772 5773 Generating HDLC for residue 1912 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1913 Number of atoms it contains 3 Atoms: 5774 5775 5776 Generating HDLC for residue 1913 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1914 Number of atoms it contains 3 Atoms: 5777 5778 5779 Generating HDLC for residue 1914 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1915 Number of atoms it contains 3 Atoms: 5780 5781 5782 Generating HDLC for residue 1915 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1916 Number of atoms it contains 3 Atoms: 5783 5784 5785 Generating HDLC for residue 1916 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1917 Number of atoms it contains 3 Atoms: 5786 5787 5788 Generating HDLC for residue 1917 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1918 Number of atoms it contains 3 Atoms: 5789 5790 5791 Generating HDLC for residue 1918 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1919 Number of atoms it contains 3 Atoms: 5792 5793 5794 Generating HDLC for residue 1919 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1920 Number of atoms it contains 3 Atoms: 5795 5796 5797 Generating HDLC for residue 1920 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1921 Number of atoms it contains 3 Atoms: 5798 5799 5800 Generating HDLC for residue 1921 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1922 Number of atoms it contains 3 Atoms: 5801 5802 5803 Generating HDLC for residue 1922 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1923 Number of atoms it contains 3 Atoms: 5804 5805 5806 Generating HDLC for residue 1923 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1924 Number of atoms it contains 3 Atoms: 5807 5808 5809 Generating HDLC for residue 1924 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1925 Number of atoms it contains 3 Atoms: 5810 5811 5812 Generating HDLC for residue 1925 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1926 Number of atoms it contains 3 Atoms: 5813 5814 5815 Generating HDLC for residue 1926 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1927 Number of atoms it contains 3 Atoms: 5816 5817 5818 Generating HDLC for residue 1927 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1928 Number of atoms it contains 3 Atoms: 5819 5820 5821 Generating HDLC for residue 1928 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1929 Number of atoms it contains 3 Atoms: 5822 5823 5824 Generating HDLC for residue 1929 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1930 Number of atoms it contains 3 Atoms: 5825 5826 5827 Generating HDLC for residue 1930 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1931 Number of atoms it contains 3 Atoms: 5828 5829 5830 Generating HDLC for residue 1931 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1932 Number of atoms it contains 3 Atoms: 5831 5832 5833 Generating HDLC for residue 1932 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1933 Number of atoms it contains 3 Atoms: 5834 5835 5836 Generating HDLC for residue 1933 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1934 Number of atoms it contains 3 Atoms: 5837 5838 5839 Generating HDLC for residue 1934 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1935 Number of atoms it contains 3 Atoms: 5840 5841 5842 Generating HDLC for residue 1935 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1936 Number of atoms it contains 3 Atoms: 5843 5844 5845 Generating HDLC for residue 1936 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1937 Number of atoms it contains 3 Atoms: 5846 5847 5848 Generating HDLC for residue 1937 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1938 Number of atoms it contains 3 Atoms: 5849 5850 5851 Generating HDLC for residue 1938 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1939 Number of atoms it contains 3 Atoms: 5852 5853 5854 Generating HDLC for residue 1939 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1940 Number of atoms it contains 3 Atoms: 5855 5856 5857 Generating HDLC for residue 1940 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1941 Number of atoms it contains 3 Atoms: 5858 5859 5860 Generating HDLC for residue 1941 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1942 Number of atoms it contains 3 Atoms: 5861 5862 5863 Generating HDLC for residue 1942 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1943 Number of atoms it contains 3 Atoms: 5864 5865 5866 Generating HDLC for residue 1943 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1944 Number of atoms it contains 3 Atoms: 5867 5868 5869 Generating HDLC for residue 1944 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1945 Number of atoms it contains 3 Atoms: 5870 5871 5872 Generating HDLC for residue 1945 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1946 Number of atoms it contains 3 Atoms: 5873 5874 5875 Generating HDLC for residue 1946 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1947 Number of atoms it contains 3 Atoms: 5876 5877 5878 Generating HDLC for residue 1947 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1948 Number of atoms it contains 3 Atoms: 5879 5880 5881 Generating HDLC for residue 1948 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1949 Number of atoms it contains 3 Atoms: 5882 5883 5884 Generating HDLC for residue 1949 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1950 Number of atoms it contains 3 Atoms: 5885 5886 5887 Generating HDLC for residue 1950 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1951 Number of atoms it contains 3 Atoms: 5888 5889 5890 Generating HDLC for residue 1951 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1952 Number of atoms it contains 3 Atoms: 5891 5892 5893 Generating HDLC for residue 1952 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1953 Number of atoms it contains 3 Atoms: 5894 5895 5896 Generating HDLC for residue 1953 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1954 Number of atoms it contains 3 Atoms: 5897 5898 5899 Generating HDLC for residue 1954 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1955 Number of atoms it contains 3 Atoms: 5900 5901 5902 Generating HDLC for residue 1955 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1956 Number of atoms it contains 3 Atoms: 5903 5904 5905 Generating HDLC for residue 1956 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1957 Number of atoms it contains 3 Atoms: 5906 5907 5908 Generating HDLC for residue 1957 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1958 Number of atoms it contains 3 Atoms: 5909 5910 5911 Generating HDLC for residue 1958 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1959 Number of atoms it contains 3 Atoms: 5912 5913 5914 Generating HDLC for residue 1959 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1960 Number of atoms it contains 3 Atoms: 5915 5916 5917 Generating HDLC for residue 1960 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1961 Number of atoms it contains 3 Atoms: 5918 5919 5920 Generating HDLC for residue 1961 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1962 Number of atoms it contains 3 Atoms: 5921 5922 5923 Generating HDLC for residue 1962 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1963 Number of atoms it contains 3 Atoms: 5924 5925 5926 Generating HDLC for residue 1963 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1964 Number of atoms it contains 3 Atoms: 5927 5928 5929 Generating HDLC for residue 1964 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1965 Number of atoms it contains 3 Atoms: 5930 5931 5932 Generating HDLC for residue 1965 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1966 Number of atoms it contains 3 Atoms: 5933 5934 5935 Generating HDLC for residue 1966 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1967 Number of atoms it contains 3 Atoms: 5936 5937 5938 Generating HDLC for residue 1967 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1968 Number of atoms it contains 3 Atoms: 5939 5940 5941 Generating HDLC for residue 1968 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1969 Number of atoms it contains 3 Atoms: 5942 5943 5944 Generating HDLC for residue 1969 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1970 Number of atoms it contains 3 Atoms: 5945 5946 5947 Generating HDLC for residue 1970 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1971 Number of atoms it contains 3 Atoms: 5948 5949 5950 Generating HDLC for residue 1971 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1972 Number of atoms it contains 3 Atoms: 5951 5952 5953 Generating HDLC for residue 1972 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1973 Number of atoms it contains 3 Atoms: 5954 5955 5956 Generating HDLC for residue 1973 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1974 Number of atoms it contains 3 Atoms: 5957 5958 5959 Generating HDLC for residue 1974 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1975 Number of atoms it contains 3 Atoms: 5960 5961 5962 Generating HDLC for residue 1975 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1976 Number of atoms it contains 3 Atoms: 5963 5964 5965 Generating HDLC for residue 1976 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1977 Number of atoms it contains 3 Atoms: 5966 5967 5968 Generating HDLC for residue 1977 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1978 Number of atoms it contains 3 Atoms: 5969 5970 5971 Generating HDLC for residue 1978 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1979 Number of atoms it contains 3 Atoms: 5972 5973 5974 Generating HDLC for residue 1979 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1980 Number of atoms it contains 3 Atoms: 5975 5976 5977 Generating HDLC for residue 1980 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1981 Number of atoms it contains 3 Atoms: 5978 5979 5980 Generating HDLC for residue 1981 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1982 Number of atoms it contains 3 Atoms: 5981 5982 5983 Generating HDLC for residue 1982 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1983 Number of atoms it contains 3 Atoms: 5984 5985 5986 Generating HDLC for residue 1983 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1984 Number of atoms it contains 3 Atoms: 5987 5988 5989 Generating HDLC for residue 1984 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1985 Number of atoms it contains 3 Atoms: 5990 5991 5992 Generating HDLC for residue 1985 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1986 Number of atoms it contains 3 Atoms: 5993 5994 5995 Generating HDLC for residue 1986 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1987 Number of atoms it contains 3 Atoms: 5996 5997 5998 Generating HDLC for residue 1987 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1988 Number of atoms it contains 3 Atoms: 5999 6000 6001 Generating HDLC for residue 1988 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1989 Number of atoms it contains 3 Atoms: 6002 6003 6004 Generating HDLC for residue 1989 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1990 Number of atoms it contains 3 Atoms: 6005 6006 6007 Generating HDLC for residue 1990 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1991 Number of atoms it contains 3 Atoms: 6008 6009 6010 Generating HDLC for residue 1991 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1992 Number of atoms it contains 3 Atoms: 6011 6012 6013 Generating HDLC for residue 1992 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1993 Number of atoms it contains 3 Atoms: 6014 6015 6016 Generating HDLC for residue 1993 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1994 Number of atoms it contains 3 Atoms: 6017 6018 6019 Generating HDLC for residue 1994 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1995 Number of atoms it contains 3 Atoms: 6020 6021 6022 Generating HDLC for residue 1995 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1996 Number of atoms it contains 3 Atoms: 6023 6024 6025 Generating HDLC for residue 1996 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1997 Number of atoms it contains 3 Atoms: 6026 6027 6028 Generating HDLC for residue 1997 The system has 9 degrees of freedom, and 9 non-zero eigenvalues call dlf_formstep_init... needhessian = F DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Hybrid delocalised internal coordinates (HDLC) Number of atoms ................................ 6028 Number of input geometries ..................... 2 Variables to be optimised ...................... 18082 Restart information is written every ........... 10 steps This run has not been restarted. Maximum number of steps ........................ 2000 Maximum number of energy evaluations ........... 100000 Analyzing structure... Found 6028 atoms, 4034 bonds Building HDLC residues... Found 1997 HDLC residues done. DFTD Energy: -0.2231219 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.13e-14 <<< 1 0.2907603621 -757.1870899093 -757.1870899093 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1870899093 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8415695038 DISPERSION CONTRIBUTION TO ENERGY: -0.2231219327 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142319, -0.020809, 0.486937} ANGS QM DIPOLE MOMENT: {27.022151, 10.692292, -2.476691} (|D| = 29.166003) DEBYE MM DIPOLE MOMENT: {8.876448, 28.772371, -21.239630} (|D| = 36.847830) DEBYE TOT DIPOLE MOMENT: {35.898598, 39.464664, -23.716321} (|D| = 58.383499) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.2607388758 -761.2607388758 0.1347500176 2.66 2 -761.3531615303 -0.0924226545 0.0614782423 2.42 3 -761.3707240600 -0.0175625297 0.0503930939 2.35 4 -761.3790144476 -0.0082903876 0.0309501221 2.11 5 -761.3816430143 -0.0026285667 0.0205339055 2.16 6 -761.3828588382 -0.0012158239 0.0089900431 2.09 7 -761.3830793484 -0.0002205102 0.0044388464 2.12 8 -761.3831478738 -0.0000685254 0.0016135841 2.21 9 -761.3831632446 -0.0000153709 0.0008524366 2.05 10 -761.3831677429 -0.0000044983 0.0006006468 1.85 11 -761.3831693903 -0.0000016474 0.0004873417 1.92 12 -761.3831704239 -0.0000010336 0.0003832820 1.75 13 -761.3831710510 -0.0000006271 0.0002497048 2.00 14 -761.3831713951 -0.0000003441 0.0001929739 1.75 15 -761.3831716096 -0.0000002145 0.0001271367 1.71 16 -761.3831717305 -0.0000001209 0.0000732548 1.62 17 -761.3831717829 -0.0000000524 0.0000541083 1.65 18 -761.3831717934 -0.0000000105 0.0000336865 1.68 19 -761.3831717985 -0.0000000052 0.0000335530 1.49 20 -761.3831718020 -0.0000000034 0.0000219072 1.46 21 -761.3831718051 -0.0000000031 0.0000185324 2.43 22 -761.3831718065 -0.0000000014 0.0000106460 1.42 23 -761.3831718075 -0.0000000010 0.0000088635 1.44 24 -761.3831718080 -0.0000000004 0.0000044554 1.40 25 -761.3831718081 -0.0000000002 0.0000030568 1.58 26 -761.3831718083 -0.0000000001 0.0000019390 1.31 27 -761.3831718083 -0.0000000000 0.0000010423 1.25 28 -761.3831718083 -0.0000000000 0.0000010583 1.35 29 -761.3831718084 -0.0000000001 0.0000007678 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3831718082 Singlet state 1 energy: -761.45328651328703 Singlet state 1 weight: 0.33333333333333 0.98212579640155 X56 X57 -0.15112344236909 X57 X58 -0.07906613482101 X56 X58 0.04026358861762 X56 A57 B58 0.04026358861762 X56 B57 A58 -0.03591487546096 A56 B57 X58 -0.03591487546096 B56 A57 X58 Singlet state 2 energy: -761.39008189184256 Singlet state 2 weight: 0.33333333333333 0.66349327201235 X56 A57 B58 0.66349327201235 X56 B57 A58 -0.21269580627393 X56 X58 -0.13306694561094 A56 X57 B58 -0.13306694561094 B56 X57 A58 0.11924865585541 A56 B57 X58 0.11924865585541 B56 A57 X58 0.08699468992622 X57 X58 -0.05377421344596 X56 X57 Singlet state 3 energy: -761.30614701947093 Singlet state 3 weight: 0.33333333333333 0.50366981476968 X56 X58 0.45088161717577 A56 X57 B58 0.45088161717577 B56 X57 A58 0.37368788084004 A56 B57 X58 0.37368788084004 B56 A57 X58 -0.17543504846908 X57 X58 0.11736112653027 X56 A57 B58 0.11736112653027 X56 B57 A58 0.04602459592560 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45328651 2 singlet -761.39008189 0.06320462 1.71988497 720.88670304 3 singlet -761.30614702 0.14713949 4.00386868 309.66105692 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.2207 7.6811 -1.2180 22.6009 2 13.6045 3.9753 2.4130 14.3773 3 14.0314 4.0033 3.4477 14.9931 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5587 -1.2734 1.1129 3.0671 0.3964 1 -> 3 -1.2181 -0.5249 -0.2003 1.3414 0.1765 2 -> 3 -0.7941 -0.3612 -0.0766 0.8758 0.0429 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5519 -0.5529 -0.5530 H 0.2109 0.2087 0.2082 C -0.3257 -0.3256 -0.3258 H 0.2457 0.2457 0.2457 H 0.1981 0.1979 0.1977 C 0.6725 0.6178 0.6117 N -0.8492 -0.8604 -0.7955 N -0.6935 -0.6986 -0.6976 C 0.8443 0.7384 0.6407 O -0.8883 -0.9149 -0.9050 C 0.1318 0.1102 0.3072 C -0.0628 -0.3740 -0.5118 H 0.2260 0.2327 0.2320 C -0.2420 0.0793 0.0053 C -0.1736 -0.1929 -0.1786 H 0.2382 0.2381 0.2381 C -0.1710 -0.1956 -0.1797 H 0.2204 0.2185 0.2169 C -0.3599 -0.2588 -0.2761 H 0.2261 0.2258 0.2256 C -0.3480 -0.2672 -0.2682 H 0.2196 0.2193 0.2190 C 0.5236 0.5483 0.5759 O -0.9367 -0.8828 -0.8749 H 0.2179 0.2179 0.2179 H 0.2239 0.2217 0.2207 H 0.2037 0.2034 0.2034 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1913 0.0958 -0.0834 0.2297 0.5565 1 -> 3 0.2073 0.0873 0.0499 0.2304 0.2405 2 -> 3 0.1129 0.0498 0.0066 0.1236 0.1213 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0446 -0.4276 -0.0155 0.4302 -0.4929 1 -> 3 0.0989 -0.1306 -0.0173 0.1648 0.0559 2 -> 3 0.0464 -0.1159 -0.0107 0.1253 -0.0071 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9315 -2.3387 -1.0100 8.0410 1.9913 -0.6029 9.5358 1 -> 3 -2.1655 2.1258 1.2184 -4.2556 -0.9457 -0.9773 5.5365 2 -> 3 -1.4917 1.3469 0.7358 -3.0736 -0.5691 -0.7805 3.8679 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0553321568 1.49 2 0.0236025769 1.48 3 0.0143139660 1.40 4 0.0055427451 1.38 5 0.0030172085 1.45 6 0.0013087952 1.39 7 0.0005406208 1.25 8 0.0002430705 1.17 9 0.0000867955 1.22 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 107.51 sec ---------------------------- Energy calculation finished, energy: -7.613900819E+02 Converting Cartesians to HDLC Testing convergence in cycle 1 Max grad 7.0361E-03 Target: 4.5000E-04 converged? no RMS grad 1.5103E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.0000E-02 Trust radius 1.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 1 is 1.394e-03 DFTD Energy: -0.2231264 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.26e-03 <<< >>> Purifying P... IDMP = 5.97e-06 <<< >>> Purifying P... IDMP = 1.14e-10 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2833998871 -757.1860080129 -757.1860080129 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1860080129 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8404876074 DISPERSION CONTRIBUTION TO ENERGY: -0.2231264223 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142317, -0.020808, 0.486938} ANGS QM DIPOLE MOMENT: {27.007769, 10.659847, -2.475406} (|D| = 29.140685) DEBYE MM DIPOLE MOMENT: {8.895576, 28.775006, -21.255106} (|D| = 36.863420) DEBYE TOT DIPOLE MOMENT: {35.903345, 39.434853, -23.730512} (|D| = 58.372039) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3834321851 -761.3834321851 0.0017079422 2.42 2 -761.3834471825 -0.0000149974 0.0007385221 2.02 3 -761.3834487202 -0.0000015377 0.0002407581 1.73 4 -761.3834490678 -0.0000003476 0.0001509236 2.10 5 -761.3834491602 -0.0000000924 0.0000952845 1.92 6 -761.3834491944 -0.0000000341 0.0000474604 1.67 7 -761.3834492087 -0.0000000143 0.0000208710 1.58 8 -761.3834492122 -0.0000000036 0.0000087421 1.83 9 -761.3834492130 -0.0000000008 0.0000039838 1.42 10 -761.3834492132 -0.0000000002 0.0000019757 1.43 11 -761.3834492132 -0.0000000000 0.0000005866 1.34 Canonicalizing Orbitals... State Averaged Energy: -761.3834492134 Singlet state 1 energy: -761.45337838118451 Singlet state 1 weight: 0.33333333333333 -0.98204826903077 X56 X57 0.15092959746596 X57 X58 0.07974268361236 X56 X58 -0.04131640404287 X56 A57 B58 -0.04131640404287 X56 B57 A58 0.03534200987753 A56 B57 X58 0.03534200987753 B56 A57 X58 Singlet state 2 energy: -761.39044881965242 Singlet state 2 weight: 0.33333333333333 -0.66333901349146 X56 A57 B58 -0.66333901349146 X56 B57 A58 0.21398719778158 X56 X58 0.13217213628249 A56 X57 B58 0.13217213628249 B56 X57 A58 -0.11926083622643 A56 B57 X58 -0.11926083622643 B56 A57 X58 -0.08778861069115 X57 X58 0.05549868507493 X56 X57 Singlet state 3 energy: -761.30652043945724 Singlet state 3 weight: 0.33333333333333 0.50425807696496 X56 X58 0.44961726771528 A56 X57 B58 0.44961726771528 B56 X57 A58 0.37488653227595 A56 B57 X58 0.37488653227595 B56 A57 X58 -0.17552382669700 X57 X58 0.11706130719250 X56 A57 B58 0.11706130719250 X56 B57 A58 0.04601390849216 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45337838 2 singlet -761.39044882 0.06292956 1.71240021 724.03763924 3 singlet -761.30652044 0.14685794 3.99620726 310.25473076 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1278 7.6146 -1.1756 22.4888 2 13.6198 3.9647 2.4105 14.3885 3 13.9746 3.9542 3.4862 14.9358 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5655 -1.2772 1.1174 3.0760 0.3970 1 -> 3 1.2178 0.5254 0.1973 1.3409 0.1760 2 -> 3 0.7988 0.3643 0.0723 0.8810 0.0434 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5519 -0.5529 -0.5530 H 0.2109 0.2087 0.2082 C -0.3257 -0.3256 -0.3258 H 0.2459 0.2459 0.2459 H 0.1980 0.1979 0.1976 C 0.6723 0.6185 0.6124 N -0.8496 -0.8607 -0.7962 N -0.6933 -0.6984 -0.6976 C 0.8440 0.7387 0.6401 O -0.8899 -0.9161 -0.9062 C 0.1316 0.1112 0.3091 C -0.0631 -0.3721 -0.5148 H 0.2259 0.2326 0.2319 C -0.2433 0.0773 0.0058 C -0.1726 -0.1922 -0.1781 H 0.2373 0.2372 0.2372 C -0.1700 -0.1947 -0.1787 H 0.2205 0.2185 0.2169 C -0.3600 -0.2595 -0.2759 H 0.2263 0.2260 0.2258 C -0.3481 -0.2687 -0.2685 H 0.2192 0.2190 0.2187 C 0.5240 0.5476 0.5757 O -0.9337 -0.8810 -0.8724 H 0.2179 0.2178 0.2178 H 0.2239 0.2217 0.2208 H 0.2036 0.2034 0.2033 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1912 0.0958 -0.0835 0.2296 0.5582 1 -> 3 -0.2068 -0.0872 -0.0493 0.2298 0.2397 2 -> 3 -0.1133 -0.0500 -0.0062 0.1240 0.1221 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0447 -0.4276 -0.0153 0.4302 -0.4951 1 -> 3 -0.0987 0.1310 0.0169 0.1649 0.0555 2 -> 3 -0.0465 0.1172 0.0106 0.1265 -0.0078 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9300 -2.3265 -1.0017 8.0460 1.9886 -0.6141 9.5357 1 -> 3 2.1599 -2.1287 -1.2206 4.2428 0.9430 0.9828 5.5266 2 -> 3 1.4747 -1.3430 -0.7341 3.0411 0.5604 0.7842 3.8333 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0551715253 1.52 2 0.0233477407 1.59 3 0.0140489828 1.39 4 0.0053713514 1.36 5 0.0029829264 1.43 6 0.0012615219 1.32 7 0.0005161025 1.37 8 0.0002305942 1.19 9 0.0000821181 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.66 sec ---------------------------- Energy calculation finished, energy: -7.613904488E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 3.6693E-04 Target: 1.0000E-06 converged? no Max step 6.9291E-03 Target: 1.8000E-03 converged? no RMS step 1.4873E-04 Target: 1.2000E-03 converged? yes Max grad 6.3336E-03 Target: 4.5000E-04 converged? no RMS grad 1.2548E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.3932E-01 Trust radius 2.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 2 is 1.021e-02 DFTD Energy: -0.2232249 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.55e-02 <<< >>> Purifying P... IDMP = 2.79e-04 <<< >>> Purifying P... IDMP = 2.33e-07 <<< >>> Purifying P... IDMP = 2.73e-13 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2784373287 -757.1815503212 -757.1815503212 1.10 ------------------------------------------------------------------------ FINAL ENERGY: -757.1815503212 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8360299157 DISPERSION CONTRIBUTION TO ENERGY: -0.2232249142 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142305, -0.020799, 0.486950} ANGS QM DIPOLE MOMENT: {26.985699, 10.489402, -2.554739} (|D| = 29.065137) DEBYE MM DIPOLE MOMENT: {9.053352, 28.761465, -21.374643} (|D| = 36.960255) DEBYE TOT DIPOLE MOMENT: {36.039051, 39.250867, -23.929382} (|D| = 58.412833) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3838676200 -761.3838676200 0.0107197052 2.70 2 -761.3842823955 -0.0004147755 0.0038384994 2.07 3 -761.3843217234 -0.0000393279 0.0012942314 1.95 4 -761.3843288656 -0.0000071421 0.0005363774 1.98 5 -761.3843302991 -0.0000014336 0.0003763688 1.86 6 -761.3843307335 -0.0000004343 0.0001596687 2.04 7 -761.3843309629 -0.0000002294 0.0000880177 2.06 8 -761.3843310182 -0.0000000553 0.0000308359 1.76 9 -761.3843310297 -0.0000000114 0.0000154927 1.56 10 -761.3843310329 -0.0000000033 0.0000071051 1.61 11 -761.3843310338 -0.0000000008 0.0000023114 1.55 12 -761.3843310339 -0.0000000001 0.0000009889 1.59 Canonicalizing Orbitals... State Averaged Energy: -761.3843310338 Singlet state 1 energy: -761.45370321930113 Singlet state 1 weight: 0.33333333333333 -0.98180306474730 X56 X57 0.14994799563993 X57 X58 0.08196206650638 X56 X58 -0.04537060715767 X56 A57 B58 -0.04537060715767 X56 B57 A58 0.03306844195357 A56 B57 X58 0.03306844195357 B56 A57 X58 Singlet state 2 energy: -761.39176111580105 Singlet state 2 weight: 0.33333333333333 -0.66298239413216 X56 A57 B58 -0.66298239413216 X56 B57 A58 0.21918518926012 X56 X58 0.12828432099767 A56 X57 B58 0.12828432099767 B56 X57 A58 -0.11804265331569 A56 B57 X58 -0.11804265331569 B56 A57 X58 -0.09068958959965 X57 X58 0.06212947173087 X56 X57 Singlet state 3 energy: -761.30752876637359 Singlet state 3 weight: 0.33333333333333 0.50436633591961 X56 X58 0.44502072039842 A56 X57 B58 0.44502072039842 B56 X57 A58 0.38093405334861 A56 B57 X58 0.38093405334861 B56 A57 X58 -0.17449033792848 X57 X58 0.11572635501434 X56 A57 B58 0.11572635501434 X56 B57 A58 0.04554287542270 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45370322 2 singlet -761.39176112 0.06194210 1.68553012 735.57997865 3 singlet -761.30752877 0.14617445 3.97760858 311.70543318 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8261 7.3301 -1.0911 22.1054 2 13.6876 3.8765 2.3530 14.4192 3 13.7839 3.7242 3.5682 14.7173 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5849 -1.2908 1.1327 3.1034 0.3977 1 -> 3 1.2170 0.5290 0.1839 1.3397 0.1749 2 -> 3 0.8142 0.3765 0.0576 0.8989 0.0454 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5519 -0.5528 -0.5529 H 0.2110 0.2089 0.2084 C -0.3257 -0.3256 -0.3258 H 0.2460 0.2460 0.2460 H 0.1976 0.1975 0.1972 C 0.6723 0.6221 0.6154 N -0.8520 -0.8628 -0.7998 N -0.6942 -0.6992 -0.6991 C 0.8430 0.7400 0.6380 O -0.8918 -0.9166 -0.9072 C 0.1306 0.1143 0.3153 C -0.0648 -0.3668 -0.5259 H 0.2249 0.2314 0.2311 C -0.2473 0.0703 0.0080 C -0.1691 -0.1895 -0.1763 H 0.2313 0.2312 0.2312 C -0.1666 -0.1925 -0.1757 H 0.2209 0.2189 0.2172 C -0.3572 -0.2584 -0.2723 H 0.2289 0.2286 0.2284 C -0.3475 -0.2730 -0.2687 H 0.2186 0.2183 0.2179 C 0.5237 0.5435 0.5733 O -0.9255 -0.8763 -0.8653 H 0.2175 0.2175 0.2175 H 0.2240 0.2220 0.2210 H 0.2033 0.2030 0.2029 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1901 0.0958 -0.0836 0.2287 0.5628 1 -> 3 -0.2058 -0.0873 -0.0471 0.2284 0.2380 2 -> 3 -0.1147 -0.0511 -0.0048 0.1257 0.1250 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0461 -0.4279 -0.0140 0.4306 -0.5012 1 -> 3 -0.0993 0.1347 0.0147 0.1680 0.0546 2 -> 3 -0.0477 0.1226 0.0094 0.1319 -0.0099 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9418 -2.2789 -0.9708 8.0849 1.9900 -0.6524 9.5616 1 -> 3 2.1279 -2.1400 -1.2331 4.1755 0.9288 1.0015 5.4707 2 -> 3 1.4068 -1.3399 -0.7349 2.9202 0.5252 0.8010 3.7094 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0545898349 1.78 2 0.0225097018 1.53 3 0.0132237245 1.57 4 0.0049011151 1.51 5 0.0027995017 1.34 6 0.0011135008 1.35 7 0.0004404399 1.20 8 0.0001919943 1.15 9 0.0000675083 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 77.96 sec ---------------------------- Energy calculation finished, energy: -7.613917611E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 1.3123E-03 Target: 1.0000E-06 converged? no Max step 5.6123E-02 Target: 1.8000E-03 converged? no RMS step 1.0361E-03 Target: 1.2000E-03 converged? yes Max grad 2.1655E-03 Target: 4.5000E-04 converged? no RMS grad 6.1443E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.0931E-02 Trust radius 4.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 3 is 5.956e-03 DFTD Energy: -0.2231881 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.64e-02 <<< >>> Purifying P... IDMP = 3.28e-04 <<< >>> Purifying P... IDMP = 3.62e-07 <<< >>> Purifying P... IDMP = 3.00e-15 <<< 1 0.2983066392 -757.1816139353 -757.1816139353 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1816139353 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8360935298 DISPERSION CONTRIBUTION TO ENERGY: -0.2231880652 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142300, -0.020796, 0.486952} ANGS QM DIPOLE MOMENT: {26.977524, 10.432207, -2.513901} (|D| = 29.033385) DEBYE MM DIPOLE MOMENT: {9.123983, 28.764598, -21.409001} (|D| = 36.999926) DEBYE TOT DIPOLE MOMENT: {36.101507, 39.196805, -23.922903} (|D| = 58.412444) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3844057728 -761.3844057728 0.0036313044 2.72 2 -761.3845015299 -0.0000957571 0.0011054998 2.12 3 -761.3845110177 -0.0000094878 0.0004619090 2.02 4 -761.3845131106 -0.0000020929 0.0001736136 1.85 5 -761.3845133862 -0.0000002756 0.0000893472 1.74 6 -761.3845134507 -0.0000000645 0.0000349123 1.75 7 -761.3845134654 -0.0000000147 0.0000162448 1.60 8 -761.3845134677 -0.0000000023 0.0000065628 1.79 9 -761.3845134683 -0.0000000006 0.0000044260 1.52 10 -761.3845134685 -0.0000000002 0.0000023435 1.47 11 -761.3845134687 -0.0000000002 0.0000012686 1.50 12 -761.3845134688 -0.0000000001 0.0000005868 1.70 Canonicalizing Orbitals... State Averaged Energy: -761.3845134685 Singlet state 1 energy: -761.45348714268766 Singlet state 1 weight: 0.33333333333333 -0.98151605595673 X56 X57 0.15058871308089 X57 X58 0.08256881910635 X56 X58 -0.04700880251129 X56 A57 B58 -0.04700880251129 X56 B57 A58 0.03252307085574 A56 B57 X58 0.03252307085574 B56 A57 X58 Singlet state 2 energy: -761.39212519590615 Singlet state 2 weight: 0.33333333333333 -0.66292942249191 X56 A57 B58 -0.66292942249191 X56 B57 A58 0.21971463560340 X56 X58 0.12686164718682 A56 X57 B58 0.12686164718682 B56 X57 A58 -0.11844328048252 A56 B57 X58 -0.11844328048252 B56 A57 X58 -0.09143221050935 X57 X58 0.06457100692499 X56 X57 Singlet state 3 energy: -761.30792806687759 Singlet state 3 weight: 0.33333333333333 0.50448534118025 X56 X58 0.44275161957216 A56 X57 B58 0.44275161957216 B56 X57 A58 0.38382436590118 A56 B57 X58 0.38382436590118 B56 A57 X58 -0.17519273765747 X57 X58 0.11405621804350 X56 A57 B58 0.11405621804350 X56 B57 A58 0.04565219021176 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45348714 2 singlet -761.39212520 0.06136195 1.66974325 742.53464174 3 singlet -761.30792807 0.14555908 3.96086332 313.02322385 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.7392 7.2367 -1.0182 21.9891 2 13.6499 3.8143 2.4086 14.3760 3 13.6796 3.6274 3.6572 14.6172 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5961 -1.2972 1.1372 3.1170 0.3975 1 -> 3 1.2143 0.5299 0.1843 1.3376 0.1736 2 -> 3 0.8229 0.3826 0.0573 0.9093 0.0464 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5525 -0.5526 H 0.2109 0.2089 0.2084 C -0.3260 -0.3260 -0.3262 H 0.2465 0.2465 0.2465 H 0.1977 0.1975 0.1972 C 0.6711 0.6210 0.6144 N -0.8518 -0.8626 -0.8010 N -0.6918 -0.6968 -0.6970 C 0.8422 0.7397 0.6372 O -0.8964 -0.9208 -0.9111 C 0.1305 0.1149 0.3182 C -0.0644 -0.3633 -0.5299 H 0.2249 0.2312 0.2310 C -0.2451 0.0685 0.0108 C -0.1695 -0.1897 -0.1769 H 0.2300 0.2298 0.2298 C -0.1670 -0.1931 -0.1764 H 0.2213 0.2194 0.2176 C -0.3573 -0.2581 -0.2714 H 0.2293 0.2290 0.2288 C -0.3495 -0.2753 -0.2695 H 0.2183 0.2181 0.2177 C 0.5235 0.5429 0.5728 O -0.9204 -0.8714 -0.8598 H 0.2173 0.2173 0.2173 H 0.2240 0.2219 0.2210 H 0.2033 0.2030 0.2029 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1890 0.0954 -0.0830 0.2274 0.5617 1 -> 3 -0.2043 -0.0870 -0.0470 0.2270 0.2360 2 -> 3 -0.1152 -0.0515 -0.0048 0.1263 0.1262 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0464 -0.4266 -0.0126 0.4293 -0.5029 1 -> 3 -0.0994 0.1337 0.0132 0.1671 0.0553 2 -> 3 -0.0482 0.1239 0.0085 0.1332 -0.0102 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9547 -2.2803 -0.9676 8.1105 2.0001 -0.6626 9.5914 1 -> 3 2.1262 -2.1377 -1.2381 4.1779 0.9297 0.9966 5.4713 2 -> 3 1.4060 -1.3470 -0.7421 2.9265 0.5255 0.8070 3.7194 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0543310739 1.52 2 0.0222057296 1.58 3 0.0129514109 1.47 4 0.0047380732 1.48 5 0.0027374591 1.30 6 0.0010590418 1.27 7 0.0004155848 1.24 8 0.0001802081 1.14 9 0.0000630960 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 77.07 sec ---------------------------- Energy calculation finished, energy: -7.613921252E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 3.6408E-04 Target: 1.0000E-06 converged? no Max step 2.9120E-02 Target: 1.8000E-03 converged? no RMS step 6.0185E-04 Target: 1.2000E-03 converged? yes Max grad 2.8088E-03 Target: 4.5000E-04 converged? no RMS grad 6.6601E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.2009E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 4 is 8.956e-03 DFTD Energy: -0.2232407 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.74e-02 <<< >>> Purifying P... IDMP = 3.91e-04 <<< >>> Purifying P... IDMP = 3.87e-07 <<< >>> Purifying P... IDMP = 6.61e-13 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2775995676 -757.1837281381 -757.1837281381 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1837281381 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8382077325 DISPERSION CONTRIBUTION TO ENERGY: -0.2232407225 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142294, -0.020796, 0.486953} ANGS QM DIPOLE MOMENT: {27.012637, 10.398051, -2.545396} (|D| = 29.056515) DEBYE MM DIPOLE MOMENT: {9.197485, 28.799773, -21.438234} (|D| = 37.062360) DEBYE TOT DIPOLE MOMENT: {36.210121, 39.197824, -23.983630} (|D| = 58.505186) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3845266991 -761.3845266991 0.0045351115 3.03 2 -761.3846778893 -0.0001511902 0.0012396251 2.38 3 -761.3846927486 -0.0000148594 0.0005165956 2.03 4 -761.3846955246 -0.0000027759 0.0001894491 2.08 5 -761.3846959024 -0.0000003779 0.0000789329 2.12 6 -761.3846959704 -0.0000000680 0.0000335261 1.80 7 -761.3846959824 -0.0000000120 0.0000102923 1.63 8 -761.3846959848 -0.0000000024 0.0000080456 1.72 9 -761.3846959854 -0.0000000007 0.0000041179 1.73 10 -761.3846959858 -0.0000000003 0.0000023544 1.41 11 -761.3846959859 -0.0000000001 0.0000013441 1.47 12 -761.3846959860 -0.0000000001 0.0000006783 1.29 Canonicalizing Orbitals... State Averaged Energy: -761.3846959859 Singlet state 1 energy: -761.45360126802302 Singlet state 1 weight: 0.33333333333333 -0.98147439550670 X56 X57 0.15113733611081 X57 X58 0.08194341204968 X56 X58 -0.04716034318528 X56 A57 B58 -0.04716034318528 X56 B57 A58 0.03262064547340 A56 B57 X58 0.03262064547340 B56 A57 X58 Singlet state 2 energy: -761.39251235792176 Singlet state 2 weight: 0.33333333333333 -0.66322194323598 X56 A57 B58 -0.66322194323598 X56 B57 A58 0.21913788188501 X56 X58 0.12656752559497 A56 X57 B58 0.12656752559497 B56 X57 A58 -0.11777315924453 A56 B57 X58 -0.11777315924453 B56 A57 X58 -0.09114202602182 X57 X58 0.06453926470627 X56 X57 Singlet state 3 energy: -761.30797433166697 Singlet state 3 weight: 0.33333333333333 0.50358242373398 X56 X58 0.44109127072851 A56 X57 B58 0.44109127072851 B56 X57 A58 0.38662110741114 A56 B57 X58 0.38662110741114 B56 A57 X58 -0.17542253215065 X57 X58 0.11296519739238 X56 A57 B58 0.11296519739238 X56 B57 A58 0.04510683383750 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45360127 2 singlet -761.39251236 0.06108891 1.66231355 745.85339785 3 singlet -761.30797433 0.14562694 3.96270990 312.87735848 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8106 7.2221 -1.0740 22.0543 2 13.6441 3.7750 2.3936 14.3576 3 13.6683 3.5859 3.6283 14.5892 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5887 -1.2937 1.1319 3.1074 0.3932 1 -> 3 1.2122 0.5320 0.1885 1.3371 0.1736 2 -> 3 0.8318 0.3893 0.0632 0.9205 0.0478 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5525 -0.5527 H 0.2109 0.2088 0.2083 C -0.3260 -0.3259 -0.3261 H 0.2461 0.2461 0.2461 H 0.1976 0.1974 0.1971 C 0.6716 0.6205 0.6133 N -0.8523 -0.8634 -0.8024 N -0.6926 -0.6975 -0.6977 C 0.8416 0.7392 0.6375 O -0.8927 -0.9176 -0.9084 C 0.1308 0.1138 0.3180 C -0.0641 -0.3641 -0.5306 H 0.2241 0.2303 0.2302 C -0.2462 0.0681 0.0111 C -0.1689 -0.1885 -0.1758 H 0.2294 0.2293 0.2293 C -0.1665 -0.1923 -0.1758 H 0.2222 0.2202 0.2185 C -0.3559 -0.2555 -0.2698 H 0.2303 0.2300 0.2298 C -0.3495 -0.2756 -0.2692 H 0.2188 0.2186 0.2182 C 0.5228 0.5430 0.5728 O -0.9243 -0.8742 -0.8627 H 0.2172 0.2171 0.2171 H 0.2240 0.2219 0.2209 H 0.2032 0.2029 0.2028 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1876 0.0948 -0.0822 0.2257 0.5560 1 -> 3 -0.2040 -0.0874 -0.0477 0.2270 0.2360 2 -> 3 -0.1162 -0.0521 -0.0055 0.1275 0.1282 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0470 -0.4256 -0.0113 0.4284 -0.5010 1 -> 3 -0.1019 0.1362 0.0112 0.1704 0.0574 2 -> 3 -0.0501 0.1259 0.0075 0.1357 -0.0093 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9572 -2.2875 -0.9734 8.1071 2.0031 -0.6582 9.5922 1 -> 3 2.1111 -2.1145 -1.2365 4.1612 0.9251 0.9669 5.4372 2 -> 3 1.4071 -1.3514 -0.7512 2.9463 0.5256 0.8004 3.7374 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0542660467 1.54 2 0.0222519378 1.46 3 0.0129561291 1.45 4 0.0047012914 1.47 5 0.0027013254 1.68 6 0.0010437410 1.59 7 0.0004092707 1.30 8 0.0001773130 1.36 9 0.0000616325 1.22 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 79.09 sec ---------------------------- Energy calculation finished, energy: -7.613925124E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 3.8716E-04 Target: 1.0000E-06 converged? no Max step 4.2761E-02 Target: 1.8000E-03 converged? no RMS step 8.9308E-04 Target: 1.2000E-03 converged? yes Max grad 3.3327E-03 Target: 4.5000E-04 converged? no RMS grad 5.0318E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.1995E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 5 is 8.824e-03 DFTD Energy: -0.2232407 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.54e-02 <<< >>> Purifying P... IDMP = 3.15e-04 <<< >>> Purifying P... IDMP = 2.56e-07 <<< >>> Purifying P... IDMP = 2.82e-13 <<< >>> Purifying P... IDMP = 6.66e-16 <<< 1 0.2769498702 -757.1845691797 -757.1845691797 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1845691797 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8390487741 DISPERSION CONTRIBUTION TO ENERGY: -0.2232407474 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142296, -0.020802, 0.486949} ANGS QM DIPOLE MOMENT: {26.990779, 10.383178, -2.515615} (|D| = 29.028277) DEBYE MM DIPOLE MOMENT: {9.197941, 28.857120, -21.424511} (|D| = 37.099126) DEBYE TOT DIPOLE MOMENT: {36.188720, 39.240298, -23.940127} (|D| = 58.502599) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3846022188 -761.3846022188 0.0039317850 2.64 2 -761.3847158247 -0.0001136059 0.0011160399 2.22 3 -761.3847276022 -0.0000117775 0.0004759925 1.98 4 -761.3847297623 -0.0000021601 0.0001954680 1.95 5 -761.3847300776 -0.0000003153 0.0000764379 1.93 6 -761.3847301351 -0.0000000575 0.0000421656 1.69 7 -761.3847301497 -0.0000000147 0.0000190044 1.72 8 -761.3847301535 -0.0000000037 0.0000141208 1.70 9 -761.3847301547 -0.0000000012 0.0000064688 1.50 10 -761.3847301552 -0.0000000005 0.0000035311 1.54 11 -761.3847301553 -0.0000000001 0.0000011187 1.41 12 -761.3847301554 -0.0000000001 0.0000003845 1.40 Canonicalizing Orbitals... State Averaged Energy: -761.3847301558 Singlet state 1 energy: -761.45343636906773 Singlet state 1 weight: 0.33333333333333 -0.98139233855231 X56 X57 0.15135735083803 X57 X58 0.08181359686805 X56 X58 -0.04808861596600 X56 A57 B58 -0.04808861596600 X56 B57 A58 0.03215363010645 A56 B57 X58 0.03215363010645 B56 A57 X58 Singlet state 2 energy: -761.39284888983821 Singlet state 2 weight: 0.33333333333333 -0.66343076207959 X56 A57 B58 -0.66343076207959 X56 B57 A58 0.21994568171326 X56 X58 0.12528559584006 A56 X57 B58 0.12528559584006 B56 X57 A58 -0.11665290024041 A56 B57 X58 -0.11665290024041 B56 A57 X58 -0.09160124024544 X57 X58 0.06590598163423 X56 X57 Singlet state 3 energy: -761.30790520838104 Singlet state 3 weight: 0.33333333333333 0.50150476003585 X56 X58 0.43949735175810 A56 X57 B58 0.43949735175810 B56 X57 A58 0.39036721186709 A56 B57 X58 0.39036721186709 B56 A57 X58 -0.17443811160799 X57 X58 0.11175184582743 X56 A57 B58 0.11175184582743 X56 B57 A58 0.04470353656932 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45343637 2 singlet -761.39284889 0.06058748 1.64866892 752.02619005 3 singlet -761.30790521 0.14553116 3.96010372 313.08326653 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.7639 7.1903 -1.0510 21.9987 2 13.6109 3.7652 2.4262 14.3290 3 13.6007 3.5593 3.6710 14.5301 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5831 -1.2907 1.1316 3.1015 0.3885 1 -> 3 1.2113 0.5361 0.1876 1.3378 0.1736 2 -> 3 0.8381 0.3960 0.0642 0.9292 0.0489 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5517 -0.5526 -0.5527 H 0.2108 0.2088 0.2083 C -0.3257 -0.3257 -0.3258 H 0.2459 0.2459 0.2460 H 0.1975 0.1973 0.1970 C 0.6720 0.6209 0.6134 N -0.8535 -0.8646 -0.8042 N -0.6930 -0.6979 -0.6982 C 0.8411 0.7389 0.6368 O -0.8924 -0.9172 -0.9082 C 0.1313 0.1140 0.3199 C -0.0635 -0.3631 -0.5326 H 0.2237 0.2298 0.2299 C -0.2476 0.0661 0.0113 C -0.1681 -0.1874 -0.1748 H 0.2302 0.2302 0.2302 C -0.1660 -0.1918 -0.1755 H 0.2226 0.2206 0.2189 C -0.3575 -0.2563 -0.2708 H 0.2298 0.2295 0.2293 C -0.3502 -0.2773 -0.2697 H 0.2186 0.2183 0.2180 C 0.5234 0.5436 0.5733 O -0.9217 -0.8720 -0.8602 H 0.2170 0.2170 0.2170 H 0.2240 0.2219 0.2209 H 0.2031 0.2028 0.2027 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1858 0.0940 -0.0816 0.2236 0.5503 1 -> 3 -0.2038 -0.0881 -0.0476 0.2270 0.2361 2 -> 3 -0.1168 -0.0527 -0.0057 0.1283 0.1292 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0462 -0.4238 -0.0099 0.4264 -0.5024 1 -> 3 -0.1047 0.1385 0.0095 0.1738 0.0596 2 -> 3 -0.0516 0.1275 0.0066 0.1377 -0.0087 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9477 -2.2692 -0.9675 8.0883 2.0022 -0.6722 9.5682 1 -> 3 2.0917 -2.1040 -1.2447 4.1324 0.9189 0.9520 5.4017 2 -> 3 1.3955 -1.3557 -0.7622 2.9357 0.5203 0.7984 3.7273 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0540349296 1.82 2 0.0221301918 1.50 3 0.0128615228 1.63 4 0.0046361079 1.46 5 0.0026588715 1.60 6 0.0010205881 1.29 7 0.0003989448 1.28 8 0.0001722383 1.43 9 0.0000595343 1.31 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 78.40 sec ---------------------------- Energy calculation finished, energy: -7.613928489E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 3.3653E-04 Target: 1.0000E-06 converged? no Max step 3.3416E-02 Target: 1.8000E-03 converged? no RMS step 8.9200E-04 Target: 1.2000E-03 converged? yes Max grad 2.0245E-03 Target: 4.5000E-04 converged? no RMS grad 4.6950E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0762E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 6 is 1.493e-02 DFTD Energy: -0.2232579 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.95e-02 <<< >>> Purifying P... IDMP = 4.85e-04 <<< >>> Purifying P... IDMP = 3.78e-07 <<< >>> Purifying P... IDMP = 1.67e-15 <<< 1 0.3049073109 -757.1839207108 -757.1839207108 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1839207108 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8384003052 DISPERSION CONTRIBUTION TO ENERGY: -0.2232579176 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142306, -0.020813, 0.486940} ANGS QM DIPOLE MOMENT: {27.016456, 10.390358, -2.435081} (|D| = 29.047858) DEBYE MM DIPOLE MOMENT: {9.143126, 28.953176, -21.409114} (|D| = 37.151492) DEBYE TOT DIPOLE MOMENT: {36.159582, 39.343534, -23.844196} (|D| = 58.514739) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3841768189 -761.3841768189 0.0056566492 3.01 2 -761.3845456165 -0.0003687977 0.0016831388 2.54 3 -761.3845831845 -0.0000375679 0.0008139898 2.09 4 -761.3845906251 -0.0000074406 0.0003457215 2.06 5 -761.3845917367 -0.0000011116 0.0001380663 2.26 6 -761.3845919404 -0.0000002037 0.0000485868 1.87 7 -761.3845919800 -0.0000000396 0.0000243197 1.92 8 -761.3845919897 -0.0000000096 0.0000141325 1.77 9 -761.3845919922 -0.0000000025 0.0000095359 1.89 10 -761.3845919933 -0.0000000011 0.0000052378 1.75 11 -761.3845919935 -0.0000000003 0.0000023716 1.63 12 -761.3845919936 -0.0000000001 0.0000010395 1.58 13 -761.3845919936 0.0000000000 0.0000003785 1.86 Canonicalizing Orbitals... State Averaged Energy: -761.3845919944 Singlet state 1 energy: -761.45275993945063 Singlet state 1 weight: 0.33333333333333 -0.98108721674220 X56 X57 0.15297125583590 X57 X58 0.08141269851373 X56 X58 -0.04873475811195 X56 A57 B58 -0.04873475811195 X56 B57 A58 0.03205367663276 A56 B57 X58 0.03205367663276 B56 A57 X58 Singlet state 2 energy: -761.39308466939360 Singlet state 2 weight: 0.33333333333333 -0.66361239432181 X56 A57 B58 -0.66361239432181 X56 B57 A58 0.21963599187247 X56 X58 0.12441554739702 A56 X57 B58 0.12441554739702 B56 X57 A58 -0.11640667072951 A56 B57 X58 -0.11640667072951 B56 A57 X58 -0.09213443322055 X57 X58 0.06670063452026 X56 X57 Singlet state 3 energy: -761.30793137428668 Singlet state 3 weight: 0.33333333333333 0.49826646959061 X56 X58 0.43783742580694 A56 X57 B58 0.43783742580694 B56 X57 A58 0.39491163150530 A56 B57 X58 0.39491163150530 B56 A57 X58 -0.17423222266239 X57 X58 0.10962575069334 X56 A57 B58 0.10962575069334 X56 B57 A58 0.04499367918760 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45275994 2 singlet -761.39308467 0.05967527 1.62384645 763.52182615 3 singlet -761.30793137 0.14482857 3.94098512 314.60210297 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8211 7.2135 -1.0085 22.0583 2 13.6270 3.7896 2.5135 14.3657 3 13.6405 3.6031 3.7512 14.5985 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5730 -1.2818 1.1330 3.0898 0.3798 1 -> 3 1.2074 0.5427 0.1878 1.3370 0.1726 2 -> 3 0.8461 0.4057 0.0660 0.9407 0.0502 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5517 -0.5526 -0.5527 H 0.2109 0.2088 0.2084 C -0.3262 -0.3262 -0.3263 H 0.2469 0.2469 0.2469 H 0.1977 0.1976 0.1973 C 0.6717 0.6203 0.6136 N -0.8551 -0.8661 -0.8066 N -0.6900 -0.6950 -0.6957 C 0.8416 0.7385 0.6365 O -0.8999 -0.9248 -0.9146 C 0.1323 0.1141 0.3228 C -0.0588 -0.3586 -0.5328 H 0.2247 0.2302 0.2307 C -0.2502 0.0641 0.0109 C -0.1680 -0.1864 -0.1738 H 0.2323 0.2323 0.2323 C -0.1652 -0.1900 -0.1745 H 0.2236 0.2217 0.2200 C -0.3573 -0.2561 -0.2713 H 0.2301 0.2298 0.2295 C -0.3489 -0.2774 -0.2689 H 0.2189 0.2188 0.2184 C 0.5239 0.5452 0.5746 O -0.9281 -0.8776 -0.8658 H 0.2172 0.2172 0.2172 H 0.2242 0.2221 0.2210 H 0.2035 0.2032 0.2031 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1824 0.0920 -0.0806 0.2196 0.5387 1 -> 3 -0.2020 -0.0888 -0.0475 0.2257 0.2345 2 -> 3 -0.1167 -0.0532 -0.0062 0.1284 0.1291 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0434 -0.4192 -0.0061 0.4215 -0.5058 1 -> 3 -0.1089 0.1384 0.0071 0.1762 0.0646 2 -> 3 -0.0535 0.1277 0.0050 0.1385 -0.0068 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.9178 -2.2458 -0.9660 8.0450 1.9820 -0.6983 9.5112 1 -> 3 2.0726 -2.1049 -1.2719 4.1170 0.9134 0.9365 5.3857 2 -> 3 1.3948 -1.3712 -0.7897 2.9492 0.5216 0.7958 3.7486 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0538975850 1.63 2 0.0221109727 1.62 3 0.0128765172 1.47 4 0.0046052663 1.48 5 0.0026577924 1.33 6 0.0010134520 1.39 7 0.0003951772 1.21 8 0.0001713707 1.14 9 0.0000591867 1.14 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 82.42 sec ---------------------------- Energy calculation finished, energy: -7.613930847E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 2.3578E-04 Target: 1.0000E-06 converged? no Max step 5.2529E-02 Target: 1.8000E-03 converged? no RMS step 1.5440E-03 Target: 1.2000E-03 converged? no Max grad 5.7418E-03 Target: 4.5000E-04 converged? no RMS grad 8.4254E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.4139E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 7 is 3.500e-03 DFTD Energy: -0.2233720 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.90e-02 <<< >>> Purifying P... IDMP = 4.69e-04 <<< >>> Purifying P... IDMP = 3.67e-07 <<< >>> Purifying P... IDMP = 5.01e-13 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.2875131805 -757.1828666916 -757.1828666916 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1828666916 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8373462860 DISPERSION CONTRIBUTION TO ENERGY: -0.2233720413 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142311, -0.020815, 0.486938} ANGS QM DIPOLE MOMENT: {26.975245, 10.396873, -2.461636} (|D| = 29.014108) DEBYE MM DIPOLE MOMENT: {9.104969, 28.953154, -21.407923} (|D| = 37.141415) DEBYE TOT DIPOLE MOMENT: {36.080215, 39.350026, -23.869559} (|D| = 58.480444) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3845649945 -761.3845649945 0.0037378936 2.64 2 -761.3846617890 -0.0000967944 0.0012807442 2.17 3 -761.3846712507 -0.0000094617 0.0006864103 2.00 4 -761.3846740952 -0.0000028445 0.0001565096 1.78 5 -761.3846743968 -0.0000003017 0.0000740293 1.82 6 -761.3846744699 -0.0000000731 0.0000464021 1.94 7 -761.3846744878 -0.0000000179 0.0000216938 1.70 8 -761.3846744932 -0.0000000054 0.0000153453 1.76 9 -761.3846744948 -0.0000000016 0.0000063147 1.67 10 -761.3846744955 -0.0000000007 0.0000035242 1.79 11 -761.3846744957 -0.0000000002 0.0000015047 1.42 12 -761.3846744957 -0.0000000000 0.0000006370 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3846744959 Singlet state 1 energy: -761.45305520409534 Singlet state 1 weight: 0.33333333333333 -0.98126241975406 X56 X57 0.15292985259386 X57 X58 0.08044323600657 X56 X58 -0.04793110278131 X56 A57 B58 -0.04793110278131 X56 B57 A58 0.03235444643199 A56 B57 X58 0.03235444643199 B56 A57 X58 Singlet state 2 energy: -761.39331017217933 Singlet state 2 weight: 0.33333333333333 -0.66395733747736 X56 A57 B58 -0.66395733747736 X56 B57 A58 0.21930032040126 X56 X58 0.12471306877286 A56 X57 B58 0.12471306877286 B56 X57 A58 -0.11505496025833 A56 B57 X58 -0.11505496025833 B56 A57 X58 -0.09155408860323 X57 X58 0.06530344207089 X56 X57 Singlet state 3 energy: -761.30765811148297 Singlet state 3 weight: 0.33333333333333 0.49671241671185 X56 X58 0.43747592680350 A56 X57 B58 0.43747592680350 B56 X57 A58 0.39651407255550 A56 B57 X58 0.39651407255550 B56 A57 X58 -0.17338934517340 X57 X58 0.10962414411700 X56 A57 B58 0.10962414411700 X56 B57 A58 0.04428105219596 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45305520 2 singlet -761.39331017 0.05974503 1.62574477 762.63029257 3 singlet -761.30765811 0.14539709 3.95645554 313.37195505 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8333 7.2472 -1.0540 22.0830 2 13.5512 3.7866 2.5081 14.2921 3 13.5894 3.6154 3.7206 14.5459 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5549 -1.2721 1.1248 3.0678 0.3749 1 -> 3 1.2075 0.5444 0.1900 1.3381 0.1736 2 -> 3 0.8500 0.4084 0.0703 0.9457 0.0511 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5518 -0.5527 -0.5529 H 0.2108 0.2087 0.2083 C -0.3258 -0.3257 -0.3259 H 0.2459 0.2459 0.2459 H 0.1975 0.1973 0.1970 C 0.6735 0.6211 0.6138 N -0.8554 -0.8665 -0.8069 N -0.6935 -0.6984 -0.6988 C 0.8417 0.7389 0.6377 O -0.8916 -0.9171 -0.9079 C 0.1320 0.1119 0.3195 C -0.0588 -0.3615 -0.5308 H 0.2239 0.2293 0.2299 C -0.2517 0.0655 0.0105 C -0.1684 -0.1864 -0.1738 H 0.2321 0.2322 0.2322 C -0.1654 -0.1901 -0.1748 H 0.2230 0.2210 0.2194 C -0.3593 -0.2575 -0.2731 H 0.2294 0.2291 0.2289 C -0.3512 -0.2783 -0.2701 H 0.2178 0.2177 0.2172 C 0.5239 0.5460 0.5747 O -0.9232 -0.8725 -0.8611 H 0.2172 0.2172 0.2172 H 0.2242 0.2220 0.2209 H 0.2032 0.2029 0.2028 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1816 0.0916 -0.0802 0.2186 0.5334 1 -> 3 -0.2029 -0.0895 -0.0480 0.2269 0.2360 2 -> 3 -0.1176 -0.0538 -0.0068 0.1295 0.1305 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0431 -0.4190 -0.0057 0.4213 -0.5038 1 -> 3 -0.1115 0.1427 0.0073 0.1812 0.0653 2 -> 3 -0.0551 0.1295 0.0051 0.1409 -0.0060 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.8996 -2.2318 -0.9665 7.9906 1.9805 -0.6925 9.4538 1 -> 3 2.0508 -2.0831 -1.2651 4.0883 0.9029 0.9126 5.3392 2 -> 3 1.3939 -1.3675 -0.7927 2.9557 0.5207 0.7833 3.7500 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0537672805 1.61 2 0.0222315608 1.53 3 0.0129843088 1.49 4 0.0046431813 1.36 5 0.0026410646 1.37 6 0.0010206358 1.39 7 0.0004003944 1.20 8 0.0001736543 1.14 9 0.0000595627 1.49 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 78.35 sec ---------------------------- Energy calculation finished, energy: -7.613933102E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 2.2550E-04 Target: 1.0000E-06 converged? no Max step 1.5411E-02 Target: 1.8000E-03 converged? no RMS step 4.0261E-04 Target: 1.2000E-03 converged? yes Max grad 1.5055E-03 Target: 4.5000E-04 converged? no RMS grad 3.7122E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.6020E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 8 is 1.725e-03 DFTD Energy: -0.2233586 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.81e-02 <<< >>> Purifying P... IDMP = 4.30e-04 <<< >>> Purifying P... IDMP = 3.13e-07 <<< >>> Purifying P... IDMP = 3.23e-13 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2807126215 -757.1822248642 -757.1822248642 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1822248642 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8367044586 DISPERSION CONTRIBUTION TO ENERGY: -0.2233586026 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142313, -0.020814, 0.486938} ANGS QM DIPOLE MOMENT: {26.972440, 10.400322, -2.460866} (|D| = 29.012671) DEBYE MM DIPOLE MOMENT: {9.092094, 28.931332, -21.417451} (|D| = 37.126747) DEBYE TOT DIPOLE MOMENT: {36.064534, 39.331655, -23.878316} (|D| = 58.461985) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3847095161 -761.3847095161 0.0007266734 2.47 2 -761.3847165739 -0.0000070578 0.0002409135 1.90 3 -761.3847172360 -0.0000006621 0.0000982822 1.81 4 -761.3847173641 -0.0000001281 0.0000297585 1.77 5 -761.3847173811 -0.0000000170 0.0000142293 1.67 6 -761.3847173851 -0.0000000040 0.0000101222 1.62 7 -761.3847173864 -0.0000000013 0.0000059206 1.49 8 -761.3847173869 -0.0000000005 0.0000035612 1.77 9 -761.3847173870 -0.0000000001 0.0000018245 1.48 10 -761.3847173870 0.0000000000 0.0000007557 1.40 Canonicalizing Orbitals... State Averaged Energy: -761.3847173877 Singlet state 1 energy: -761.45309379787875 Singlet state 1 weight: 0.33333333333333 -0.98127673485128 X56 X57 0.15286781487125 X57 X58 0.08042409956633 X56 X58 -0.04796164237366 X56 A57 B58 -0.04796164237366 X56 B57 A58 0.03231989875127 A56 B57 X58 0.03231989875127 B56 A57 X58 Singlet state 2 energy: -761.39337703899321 Singlet state 2 weight: 0.33333333333333 -0.66394932413856 X56 A57 B58 -0.66394932413856 X56 B57 A58 0.21959971955099 X56 X58 0.12474135318551 A56 X57 B58 0.12474135318551 B56 X57 A58 -0.11471849180543 A56 B57 X58 -0.11471849180543 B56 A57 X58 -0.09168531264074 X57 X58 0.06535198128339 X56 X57 Singlet state 3 energy: -761.30768132609478 Singlet state 3 weight: 0.33333333333333 0.49607171616013 X56 X58 0.43756527865678 A56 X57 B58 0.43756527865678 B56 X57 A58 0.39685711737216 A56 B57 X58 0.39685711737216 B56 A57 X58 -0.17301535644468 X57 X58 0.10979575409418 X56 A57 B58 0.10979575409418 X56 B57 A58 0.04416372081472 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45309380 2 singlet -761.39337704 0.05971676 1.62497542 762.99136156 3 singlet -761.30768133 0.14541247 3.95687403 313.33881208 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8292 7.2511 -1.0461 22.0801 2 13.5522 3.7924 2.5150 14.2958 3 13.5905 3.6229 3.7296 14.5512 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5534 -1.2707 1.1258 3.0662 0.3743 1 -> 3 1.2085 0.5455 0.1879 1.3392 0.1739 2 -> 3 0.8494 0.4083 0.0688 0.9449 0.0510 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5518 -0.5527 -0.5528 H 0.2108 0.2088 0.2083 C -0.3259 -0.3258 -0.3260 H 0.2460 0.2460 0.2461 H 0.1975 0.1974 0.1970 C 0.6734 0.6213 0.6141 N -0.8553 -0.8664 -0.8065 N -0.6933 -0.6983 -0.6987 C 0.8420 0.7390 0.6374 O -0.8925 -0.9179 -0.9086 C 0.1324 0.1124 0.3197 C -0.0588 -0.3618 -0.5304 H 0.2241 0.2295 0.2302 C -0.2521 0.0656 0.0101 C -0.1686 -0.1866 -0.1740 H 0.2318 0.2319 0.2319 C -0.1654 -0.1901 -0.1748 H 0.2228 0.2208 0.2192 C -0.3589 -0.2576 -0.2730 H 0.2297 0.2293 0.2291 C -0.3511 -0.2780 -0.2699 H 0.2177 0.2175 0.2171 C 0.5240 0.5460 0.5747 O -0.9232 -0.8726 -0.8612 H 0.2173 0.2172 0.2172 H 0.2242 0.2220 0.2209 H 0.2032 0.2029 0.2028 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1815 0.0915 -0.0802 0.2185 0.5329 1 -> 3 -0.2031 -0.0897 -0.0476 0.2271 0.2364 2 -> 3 -0.1176 -0.0538 -0.0067 0.1294 0.1303 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0427 -0.4187 -0.0055 0.4209 -0.5043 1 -> 3 -0.1116 0.1428 0.0076 0.1814 0.0653 2 -> 3 -0.0551 0.1294 0.0051 0.1407 -0.0060 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.8969 -2.2277 -0.9666 7.9863 1.9790 -0.6936 9.4478 1 -> 3 2.0471 -2.0865 -1.2682 4.0834 0.9003 0.9194 5.3369 2 -> 3 1.3927 -1.3685 -0.7947 2.9507 0.5203 0.7854 3.7468 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0537451465 1.80 2 0.0222367649 1.49 3 0.0130006483 1.53 4 0.0046559189 1.57 5 0.0026453909 1.33 6 0.0010246263 1.34 7 0.0004015431 1.32 8 0.0001743057 1.20 9 0.0000598137 1.23 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.42 sec ---------------------------- Energy calculation finished, energy: -7.613933770E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 6.6867E-05 Target: 1.0000E-06 converged? no Max step 6.6032E-03 Target: 1.8000E-03 converged? no RMS step 1.9350E-04 Target: 1.2000E-03 converged? yes Max grad 9.0039E-04 Target: 4.5000E-04 converged? no RMS grad 2.6614E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.4748E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 9 is 3.897e-03 **** resetting density **** DFTD Energy: -0.2233402 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.59e-14 <<< 1 0.2814643466 -757.1743018728 -757.1743018728 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1743018728 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8287814672 DISPERSION CONTRIBUTION TO ENERGY: -0.2233401768 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142317, -0.020814, 0.486938} ANGS QM DIPOLE MOMENT: {26.544679, 10.268255, -2.298490} (|D| = 28.554161) DEBYE MM DIPOLE MOMENT: {9.080421, 28.894281, -21.444901} (|D| = 37.110878) DEBYE TOT DIPOLE MOMENT: {35.625100, 39.162536, -23.743390} (|D| = 58.022414) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3845761843 -761.3845761843 0.0011768436 2.51 2 -761.3846020208 -0.0000258365 0.0003395554 2.00 3 -761.3846047054 -0.0000026846 0.0001712504 1.85 4 -761.3846052216 -0.0000005162 0.0000749062 1.85 5 -761.3846053121 -0.0000000905 0.0000382235 1.69 6 -761.3846053344 -0.0000000223 0.0000251366 1.60 7 -761.3846053430 -0.0000000086 0.0000163783 1.55 8 -761.3846053462 -0.0000000033 0.0000086313 1.50 9 -761.3846053469 -0.0000000007 0.0000043682 1.42 10 -761.3846053470 -0.0000000001 0.0000015056 1.35 11 -761.3846053470 0.0000000000 0.0000005225 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3846053476 Singlet state 1 energy: -761.45281782025086 Singlet state 1 weight: 0.33333333333333 -0.98119184106372 X56 X57 0.15350628505694 X57 X58 0.07996570688841 X56 X58 -0.04825233476501 X56 A57 B58 -0.04825233476501 X56 B57 A58 0.03233713672026 A56 B57 X58 0.03233713672026 B56 A57 X58 Singlet state 2 energy: -761.39348775431984 Singlet state 2 weight: 0.33333333333333 -0.66410194477154 X56 A57 B58 -0.66410194477154 X56 B57 A58 0.21968909378523 X56 X58 0.12459907668375 A56 X57 B58 0.12459907668375 B56 X57 A58 -0.11374085671621 A56 B57 X58 -0.11374085671621 B56 A57 X58 -0.09192186414119 X57 X58 0.06557790841421 X56 X57 Singlet state 3 energy: -761.30751046819796 Singlet state 3 weight: 0.33333333333333 0.49352815787284 X56 X58 0.43643617860332 A56 X57 B58 0.43643617860332 B56 X57 A58 0.40000359042316 A56 B57 X58 0.40000359042316 B56 A57 X58 -0.17249519607703 X57 X58 0.10910245072861 X56 A57 B58 0.10910245072861 X56 B57 A58 0.04370188229867 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45281782 2 singlet -761.39348775 0.05933007 1.61445297 767.96427671 3 singlet -761.30751047 0.14530735 3.95401357 313.56549085 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8397 7.2596 -1.0397 22.0924 2 13.5191 3.7876 2.5494 14.2692 3 13.5631 3.6271 3.7635 14.5354 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5440 -1.2627 1.1258 3.0551 0.3692 1 -> 3 1.2087 0.5493 0.1851 1.3405 0.1741 2 -> 3 0.8549 0.4128 0.0683 0.9518 0.0519 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5526 -0.5527 H 0.2108 0.2087 0.2083 C -0.3260 -0.3260 -0.3261 H 0.2463 0.2463 0.2463 H 0.1975 0.1974 0.1971 C 0.6734 0.6212 0.6142 N -0.8554 -0.8665 -0.8064 N -0.6928 -0.6978 -0.6982 C 0.8424 0.7389 0.6370 O -0.8934 -0.9190 -0.9097 C 0.1333 0.1125 0.3198 C -0.0577 -0.3619 -0.5300 H 0.2241 0.2294 0.2302 C -0.2534 0.0658 0.0102 C -0.1696 -0.1873 -0.1749 H 0.2313 0.2313 0.2313 C -0.1651 -0.1893 -0.1742 H 0.2227 0.2206 0.2190 C -0.3587 -0.2577 -0.2729 H 0.2302 0.2298 0.2296 C -0.3515 -0.2780 -0.2700 H 0.2172 0.2170 0.2166 C 0.5241 0.5467 0.5751 O -0.9227 -0.8719 -0.8607 H 0.2173 0.2173 0.2173 H 0.2242 0.2221 0.2210 H 0.2031 0.2029 0.2028 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1798 0.0904 -0.0798 0.2164 0.5264 1 -> 3 -0.2029 -0.0903 -0.0471 0.2270 0.2364 2 -> 3 -0.1180 -0.0542 -0.0069 0.1300 0.1311 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0410 -0.4164 -0.0038 0.4184 -0.5049 1 -> 3 -0.1135 0.1442 0.0070 0.1837 0.0665 2 -> 3 -0.0561 0.1300 0.0046 0.1417 -0.0053 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.8774 -2.2153 -0.9679 7.9537 1.9686 -0.6968 9.4075 1 -> 3 2.0287 -2.0835 -1.2774 4.0641 0.8910 0.9188 5.3144 2 -> 3 1.3939 -1.3772 -0.8087 2.9571 0.5217 0.7873 3.7590 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0535815303 1.70 2 0.0222436793 1.56 3 0.0130391622 1.66 4 0.0046585104 1.39 5 0.0026293255 1.32 6 0.0010219334 1.25 7 0.0004000668 1.18 8 0.0001739320 1.20 9 0.0000595579 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.37 sec ---------------------------- Energy calculation finished, energy: -7.613934878E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 1.1072E-04 Target: 1.0000E-06 converged? no Max step 1.8028E-02 Target: 1.8000E-03 converged? no RMS step 4.8151E-04 Target: 1.2000E-03 converged? yes Max grad 1.0706E-03 Target: 4.5000E-04 converged? no RMS grad 2.2469E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.1362E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 10 is 7.010e-03 DFTD Energy: -0.2232523 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.43e-03 <<< >>> Purifying P... IDMP = 2.17e-05 <<< >>> Purifying P... IDMP = 7.86e-10 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.3038739861 -757.1742881683 -757.1742881683 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1742881683 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8287677628 DISPERSION CONTRIBUTION TO ENERGY: -0.2232523212 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020819, 0.486938} ANGS QM DIPOLE MOMENT: {26.544281, 10.266477, -2.286412} (|D| = 28.552182) DEBYE MM DIPOLE MOMENT: {9.086838, 28.881640, -21.479825} (|D| = 37.122805) DEBYE TOT DIPOLE MOMENT: {35.631119, 39.148116, -23.766237} (|D| = 58.025733) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3841526791 -761.3841526791 0.0024005738 2.46 2 -761.3842385320 -0.0000858529 0.0006278982 2.02 3 -761.3842478504 -0.0000093184 0.0004373762 2.07 4 -761.3842497689 -0.0000019185 0.0001305589 1.85 5 -761.3842501342 -0.0000003653 0.0000657483 1.99 6 -761.3842502243 -0.0000000901 0.0000406639 1.74 7 -761.3842502548 -0.0000000305 0.0000242054 1.97 8 -761.3842502641 -0.0000000093 0.0000149071 1.62 9 -761.3842502671 -0.0000000030 0.0000082365 1.52 10 -761.3842502680 -0.0000000009 0.0000034259 1.48 11 -761.3842502682 -0.0000000002 0.0000013785 1.44 12 -761.3842502682 -0.0000000001 0.0000005763 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3842502687 Singlet state 1 energy: -761.45205864634636 Singlet state 1 weight: 0.33333333333333 0.98096860244793 X56 X57 -0.15490950956993 X57 X58 -0.07926435963754 X56 X58 0.04902726522071 X56 A57 B58 0.04902726522071 X56 B57 A58 -0.03206134414568 A56 B57 X58 -0.03206134414568 B56 A57 X58 Singlet state 2 energy: -761.39358144449557 Singlet state 2 weight: 0.33333333333333 0.66448128827367 X56 A57 B58 0.66448128827367 X56 B57 A58 -0.22000333657642 X56 X58 -0.12322584383554 A56 X57 B58 -0.12322584383554 B56 X57 A58 0.11220904000882 A56 B57 X58 0.11220904000882 B56 A57 X58 0.09253083924326 X57 X58 -0.06644438467733 X56 X57 Singlet state 3 energy: -761.30711071521034 Singlet state 3 weight: 0.33333333333333 -0.48892149753878 X56 X58 -0.43365810865139 A56 X57 B58 -0.43365810865139 B56 X57 A58 -0.40668503405406 A56 B57 X58 -0.40668503405406 B56 A57 X58 0.17143961314910 X57 X58 -0.10677524287880 X56 A57 B58 -0.10677524287880 X56 B57 A58 -0.04310660110441 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45205865 2 singlet -761.39358144 0.05847720 1.59124536 779.16469544 3 singlet -761.30711072 0.14494793 3.94423323 314.34302520 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8542 7.2655 -1.0299 22.1075 2 13.4705 3.7777 2.6071 14.2311 3 13.5111 3.6228 3.8273 14.5025 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5315 -1.2531 1.1265 3.0410 0.3605 1 -> 3 1.2067 0.5548 0.1813 1.3404 0.1736 2 -> 3 0.8682 0.4233 0.0678 0.9683 0.0540 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5525 -0.5526 H 0.2107 0.2086 0.2083 C -0.3260 -0.3259 -0.3261 H 0.2467 0.2467 0.2467 H 0.1975 0.1974 0.1971 C 0.6738 0.6217 0.6152 N -0.8553 -0.8664 -0.8072 N -0.6923 -0.6974 -0.6981 C 0.8425 0.7384 0.6364 O -0.8953 -0.9213 -0.9119 C 0.1339 0.1115 0.3204 C -0.0555 -0.3606 -0.5312 H 0.2240 0.2288 0.2300 C -0.2551 0.0651 0.0108 C -0.1699 -0.1869 -0.1748 H 0.2309 0.2309 0.2310 C -0.1651 -0.1887 -0.1739 H 0.2225 0.2204 0.2186 C -0.3572 -0.2570 -0.2718 H 0.2309 0.2305 0.2303 C -0.3520 -0.2776 -0.2691 H 0.2173 0.2171 0.2167 C 0.5243 0.5479 0.5760 O -0.9243 -0.8728 -0.8616 H 0.2173 0.2173 0.2173 H 0.2243 0.2221 0.2210 H 0.2030 0.2028 0.2027 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1765 0.0885 -0.0786 0.2125 0.5150 1 -> 3 -0.2019 -0.0910 -0.0464 0.2263 0.2354 2 -> 3 -0.1191 -0.0551 -0.0072 0.1314 0.1332 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0381 -0.4121 -0.0006 0.4138 -0.5076 1 -> 3 -0.1170 0.1472 0.0057 0.1881 0.0687 2 -> 3 -0.0584 0.1323 0.0036 0.1447 -0.0042 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.8706 -2.1966 -0.9740 7.9291 1.9709 -0.7056 9.3813 1 -> 3 1.9937 -2.0781 -1.2936 4.0241 0.8738 0.9085 5.2678 2 -> 3 1.3927 -1.3963 -0.8361 2.9659 0.5215 0.7899 3.7790 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0533468678 1.60 2 0.0222048362 1.46 3 0.0129935500 1.41 4 0.0045936695 1.42 5 0.0026029901 1.39 6 0.0009986212 1.38 7 0.0003893931 1.19 8 0.0001690877 1.12 9 0.0000575636 1.19 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 77.41 sec ---------------------------- Energy calculation finished, energy: -7.613935814E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 9.3690E-05 Target: 1.0000E-06 converged? no Max step 2.6686E-02 Target: 1.8000E-03 converged? no RMS step 8.4497E-04 Target: 1.2000E-03 converged? yes Max grad 2.3874E-03 Target: 4.5000E-04 converged? no RMS grad 4.3421E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.9837E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 11 is 4.247e-03 DFTD Energy: -0.2232622 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.64e-03 <<< >>> Purifying P... IDMP = 5.60e-05 <<< >>> Purifying P... IDMP = 5.67e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3054794692 -757.1740570664 -757.1740570664 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1740570664 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8285366608 DISPERSION CONTRIBUTION TO ENERGY: -0.2232622189 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142323, -0.020821, 0.486937} ANGS QM DIPOLE MOMENT: {26.538664, 10.255230, -2.295492} (|D| = 28.543645) DEBYE MM DIPOLE MOMENT: {9.101508, 28.866686, -21.495421} (|D| = 37.123794) DEBYE TOT DIPOLE MOMENT: {35.640171, 39.121916, -23.790913} (|D| = 58.023734) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3839758657 -761.3839758657 0.0013758303 2.67 2 -761.3840096423 -0.0000337766 0.0004146939 2.36 3 -761.3840132361 -0.0000035939 0.0001829879 2.22 4 -761.3840139358 -0.0000006997 0.0000937573 2.26 5 -761.3840140545 -0.0000001187 0.0000507387 1.91 6 -761.3840140874 -0.0000000328 0.0000225722 2.05 7 -761.3840140965 -0.0000000091 0.0000160971 1.91 8 -761.3840140991 -0.0000000027 0.0000089738 1.62 9 -761.3840141001 -0.0000000010 0.0000046973 1.66 10 -761.3840141002 -0.0000000001 0.0000018455 1.75 11 -761.3840141002 0.0000000000 0.0000005523 1.43 Canonicalizing Orbitals... State Averaged Energy: -761.3840141007 Singlet state 1 energy: -761.45161009902347 Singlet state 1 weight: 0.33333333333333 0.98083475157950 X56 X57 -0.15584211457678 X57 X58 -0.07852085715079 X56 X58 0.04959624573087 X56 A57 B58 0.04959624573087 X56 B57 A58 -0.03211458349253 A56 B57 X58 -0.03211458349253 B56 A57 X58 Singlet state 2 energy: -761.39367237803549 Singlet state 2 weight: 0.33333333333333 0.66477719740199 X56 A57 B58 0.66477719740199 X56 B57 A58 -0.21965766421111 X56 X58 -0.12298059733562 A56 X57 B58 -0.12298059733562 B56 X57 A58 0.11088272893035 A56 B57 X58 0.11088272893035 B56 A57 X58 0.09261224567048 X57 X58 -0.06691505317772 X56 X57 Singlet state 3 energy: -761.30675982514265 Singlet state 3 weight: 0.33333333333333 -0.48572849941355 X56 X58 -0.43148179453068 A56 X57 B58 -0.43148179453068 B56 X57 A58 -0.41134134013771 A56 B57 X58 -0.41134134013771 B56 A57 X58 0.17106239748950 X57 X58 -0.10550290715365 X56 A57 B58 -0.10550290715365 X56 B57 A58 -0.04227623388433 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45161010 2 singlet -761.39367238 0.05793772 1.57656534 786.41980377 3 singlet -761.30675983 0.14485027 3.94157585 314.55495353 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.8794 7.2699 -1.0478 22.1337 2 13.4144 3.7594 2.6395 14.1790 3 13.4551 3.6079 3.8565 14.4544 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5185 -1.2424 1.1246 3.0250 0.3535 1 -> 3 1.2060 0.5580 0.1789 1.3408 0.1736 2 -> 3 0.8784 0.4304 0.0690 0.9806 0.0557 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5524 -0.5525 H 0.2106 0.2086 0.2082 C -0.3260 -0.3259 -0.3261 H 0.2467 0.2467 0.2467 H 0.1975 0.1974 0.1971 C 0.6741 0.6214 0.6148 N -0.8558 -0.8670 -0.8077 N -0.6922 -0.6973 -0.6979 C 0.8426 0.7380 0.6357 O -0.8945 -0.9208 -0.9117 C 0.1351 0.1112 0.3202 C -0.0544 -0.3612 -0.5313 H 0.2235 0.2280 0.2295 C -0.2566 0.0650 0.0113 C -0.1704 -0.1869 -0.1751 H 0.2306 0.2307 0.2307 C -0.1649 -0.1877 -0.1732 H 0.2225 0.2203 0.2185 C -0.3580 -0.2567 -0.2716 H 0.2309 0.2305 0.2303 C -0.3523 -0.2778 -0.2691 H 0.2172 0.2170 0.2166 C 0.5242 0.5487 0.5764 O -0.9235 -0.8717 -0.8606 H 0.2173 0.2173 0.2173 H 0.2243 0.2221 0.2210 H 0.2030 0.2027 0.2026 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1742 0.0870 -0.0779 0.2097 0.5058 1 -> 3 -0.2015 -0.0915 -0.0459 0.2260 0.2351 2 -> 3 -0.1201 -0.0558 -0.0076 0.1326 0.1349 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0355 -0.4082 0.0010 0.4098 -0.5077 1 -> 3 -0.1190 0.1492 0.0048 0.1909 0.0699 2 -> 3 -0.0599 0.1337 0.0028 0.1465 -0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.8432 -2.1869 -0.9760 7.8867 1.9557 -0.7054 9.3288 1 -> 3 1.9691 -2.0667 -1.2983 3.9960 0.8621 0.9006 5.2304 2 -> 3 1.3950 -1.4114 -0.8536 2.9841 0.5228 0.7935 3.8045 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0530973891 1.64 2 0.0222037054 1.55 3 0.0130327258 1.58 4 0.0045799584 1.41 5 0.0025615795 1.39 6 0.0009872862 1.74 7 0.0003849075 1.26 8 0.0001671970 1.20 9 0.0000567050 1.12 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 79.52 sec ---------------------------- Energy calculation finished, energy: -7.613936724E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 9.0934E-05 Target: 1.0000E-06 converged? no Max step 1.6038E-02 Target: 1.8000E-03 converged? no RMS step 5.1935E-04 Target: 1.2000E-03 converged? yes Max grad 1.0421E-03 Target: 4.5000E-04 converged? no RMS grad 2.5405E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.2194E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 12 is 5.001e-03 DFTD Energy: -0.2232515 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.20e-03 <<< >>> Purifying P... IDMP = 1.13e-04 <<< >>> Purifying P... IDMP = 2.37e-08 <<< >>> Purifying P... IDMP = 6.55e-15 <<< 1 0.3078606577 -757.1736320974 -757.1736320974 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1736320974 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8281116918 DISPERSION CONTRIBUTION TO ENERGY: -0.2232515473 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142325, -0.020827, 0.486936} ANGS QM DIPOLE MOMENT: {26.529119, 10.246235, -2.303204} (|D| = 28.532162) DEBYE MM DIPOLE MOMENT: {9.121243, 28.882634, -21.504695} (|D| = 37.146407) DEBYE TOT DIPOLE MOMENT: {35.650362, 39.128869, -23.807899} (|D| = 58.041647) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3836551516 -761.3836551516 0.0014031518 2.77 2 -761.3837001622 -0.0000450106 0.0004933480 2.11 3 -761.3837051280 -0.0000049658 0.0002172203 2.09 4 -761.3837061237 -0.0000009957 0.0001180211 1.93 5 -761.3837062984 -0.0000001747 0.0000488688 1.71 6 -761.3837063466 -0.0000000482 0.0000329865 1.76 7 -761.3837063617 -0.0000000151 0.0000193671 1.74 8 -761.3837063661 -0.0000000044 0.0000121295 1.59 9 -761.3837063677 -0.0000000016 0.0000060680 1.47 10 -761.3837063681 -0.0000000004 0.0000024467 1.40 11 -761.3837063682 -0.0000000001 0.0000007771 1.39 Canonicalizing Orbitals... State Averaged Energy: -761.3837063685 Singlet state 1 energy: -761.45102570502240 Singlet state 1 weight: 0.33333333333333 0.98064480054206 X56 X57 -0.15719435057092 X57 X58 -0.07760649334133 X56 X58 0.05014002788244 X56 A57 B58 0.05014002788244 X56 B57 A58 -0.03206755432583 A56 B57 X58 -0.03206755432583 B56 A57 X58 Singlet state 2 energy: -761.39375492847194 Singlet state 2 weight: 0.33333333333333 0.66520786325212 X56 A57 B58 0.66520786325212 X56 B57 A58 -0.21912820010753 X56 X58 -0.12211430835151 A56 X57 B58 -0.12211430835151 B56 X57 A58 0.10959416773765 A56 B57 X58 0.10959416773765 B56 A57 X58 0.09273262617538 X57 X58 -0.06734179595760 X56 X57 Singlet state 3 energy: -761.30633847194122 Singlet state 3 weight: 0.33333333333333 -0.48178490451555 X56 X58 -0.42882200649603 A56 X57 B58 -0.42882200649603 B56 X57 A58 -0.41710683535074 A56 B57 X58 -0.41710683535074 B56 A57 X58 0.17047455844490 X57 X58 -0.10334187962451 X56 A57 B58 -0.10334187962451 X56 B57 A58 -0.04159076618821 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45102571 2 singlet -761.39375493 0.05727078 1.55841686 795.57802276 3 singlet -761.30633847 0.14468723 3.93713928 314.90940976 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.9055 7.2740 -1.0722 22.1608 2 13.3423 3.7376 2.6772 14.1122 3 13.3943 3.5937 3.8891 14.4030 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.5044 -1.2303 1.1230 3.0078 0.3454 1 -> 3 1.2035 0.5600 0.1769 1.3391 0.1730 2 -> 3 0.8912 0.4390 0.0705 0.9959 0.0578 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5523 -0.5525 H 0.2105 0.2084 0.2081 C -0.3259 -0.3258 -0.3260 H 0.2466 0.2466 0.2466 H 0.1975 0.1974 0.1971 C 0.6744 0.6211 0.6148 N -0.8559 -0.8671 -0.8083 N -0.6922 -0.6974 -0.6980 C 0.8426 0.7374 0.6355 O -0.8934 -0.9203 -0.9113 C 0.1357 0.1098 0.3197 C -0.0526 -0.3610 -0.5322 H 0.2228 0.2270 0.2287 C -0.2579 0.0647 0.0122 C -0.1706 -0.1866 -0.1752 H 0.2305 0.2305 0.2306 C -0.1652 -0.1870 -0.1727 H 0.2224 0.2202 0.2183 C -0.3592 -0.2565 -0.2713 H 0.2308 0.2304 0.2301 C -0.3523 -0.2779 -0.2689 H 0.2174 0.2172 0.2168 C 0.5238 0.5494 0.5766 O -0.9228 -0.8704 -0.8594 H 0.2172 0.2172 0.2172 H 0.2243 0.2220 0.2209 H 0.2030 0.2027 0.2026 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1713 0.0852 -0.0769 0.2062 0.4951 1 -> 3 -0.2007 -0.0917 -0.0454 0.2253 0.2339 2 -> 3 -0.1213 -0.0565 -0.0081 0.1341 0.1371 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0320 -0.4035 0.0028 0.4048 -0.5085 1 -> 3 -0.1212 0.1514 0.0040 0.1940 0.0710 2 -> 3 -0.0616 0.1356 0.0022 0.1489 -0.0024 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.8153 -2.1788 -0.9793 7.8466 1.9403 -0.7030 9.2785 1 -> 3 1.9410 -2.0556 -1.3022 3.9639 0.8483 0.8885 5.1875 2 -> 3 1.3974 -1.4310 -0.8735 3.0061 0.5232 0.7976 3.8353 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0528619746 1.49 2 0.0222021273 1.84 3 0.0130442661 1.61 4 0.0045428232 1.35 5 0.0025228588 1.40 6 0.0009694108 1.36 7 0.0003780248 1.60 8 0.0001640573 1.22 9 0.0000554118 1.53 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.19 sec ---------------------------- Energy calculation finished, energy: -7.613937549E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 8.2550E-05 Target: 1.0000E-06 converged? no Max step 1.7614E-02 Target: 1.8000E-03 converged? no RMS step 6.1125E-04 Target: 1.2000E-03 converged? yes Max grad 6.0541E-04 Target: 4.5000E-04 converged? no RMS grad 1.9563E-05 Target: 3.0000E-04 converged? yes Predicted step length 7.8066E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 13 is 4.657e-03 DFTD Energy: -0.2232709 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.18e-02 <<< >>> Purifying P... IDMP = 1.86e-04 <<< >>> Purifying P... IDMP = 6.40e-08 <<< >>> Purifying P... IDMP = 1.71e-14 <<< 1 0.3104976372 -757.1732152871 -757.1732152871 1.04 ------------------------------------------------------------------------ FINAL ENERGY: -757.1732152871 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8276948815 DISPERSION CONTRIBUTION TO ENERGY: -0.2232709396 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142327, -0.020833, 0.486934} ANGS QM DIPOLE MOMENT: {26.527048, 10.250656, -2.304891} (|D| = 28.531960) DEBYE MM DIPOLE MOMENT: {9.131307, 28.902816, -21.505219} (|D| = 37.164876) DEBYE TOT DIPOLE MOMENT: {35.658355, 39.153472, -23.810109} (|D| = 58.064051) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3833643077 -761.3833643077 0.0014275984 2.57 2 -761.3834009793 -0.0000366716 0.0005106998 2.18 3 -761.3834051346 -0.0000041553 0.0002200173 2.21 4 -761.3834059764 -0.0000008418 0.0000891627 1.77 5 -761.3834060939 -0.0000001176 0.0000490945 1.78 6 -761.3834061272 -0.0000000333 0.0000257584 1.62 7 -761.3834061383 -0.0000000111 0.0000158185 1.71 8 -761.3834061414 -0.0000000031 0.0000094339 1.59 9 -761.3834061426 -0.0000000012 0.0000048363 1.66 10 -761.3834061428 -0.0000000002 0.0000015847 1.45 11 -761.3834061428 0.0000000000 0.0000005325 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3834061430 Singlet state 1 energy: -761.45044867386207 Singlet state 1 weight: 0.33333333333333 0.98048888328447 X56 X57 -0.15825232979950 X57 X58 -0.07682176300480 X56 X58 0.05075605341910 X56 A57 B58 0.05075605341910 X56 B57 A58 -0.03203587437822 A56 B57 X58 -0.03203587437822 B56 A57 X58 Singlet state 2 energy: -761.39381541587693 Singlet state 2 weight: 0.33333333333333 0.66554993465512 X56 A57 B58 0.66554993465512 X56 B57 A58 -0.21879615892134 X56 X58 -0.12161639827213 A56 X57 B58 -0.12161639827213 B56 X57 A58 0.10817137774827 A56 B57 X58 0.10817137774827 B56 A57 X58 0.09286578551493 X57 X58 -0.06787904756111 X56 X57 Singlet state 3 energy: -761.30595433935378 Singlet state 3 weight: 0.33333333333333 -0.47818969388312 X56 X58 -0.42622816916095 A56 X57 B58 -0.42622816916095 B56 X57 A58 -0.42234235253537 A56 B57 X58 -0.42234235253537 B56 A57 X58 0.16991938031170 X57 X58 -0.10177472940337 X56 A57 B58 -0.10177472940337 X56 B57 A58 -0.04072836733013 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45044867 2 singlet -761.39381542 0.05663326 1.54106910 804.53381619 3 singlet -761.30595434 0.14449433 3.93189024 315.32981085 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.9355 7.2873 -1.0908 22.1944 2 13.2910 3.7307 2.7086 14.0679 3 13.3435 3.5873 3.9201 14.3626 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4904 -1.2192 1.1206 2.9908 0.3377 1 -> 3 1.2027 0.5619 0.1737 1.3388 0.1727 2 -> 3 0.9032 0.4465 0.0710 1.0100 0.0598 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5525 -0.5526 H 0.2105 0.2084 0.2081 C -0.3260 -0.3259 -0.3261 H 0.2465 0.2465 0.2466 H 0.1975 0.1973 0.1970 C 0.6751 0.6213 0.6149 N -0.8567 -0.8681 -0.8092 N -0.6924 -0.6976 -0.6982 C 0.8430 0.7373 0.6351 O -0.8928 -0.9201 -0.9114 C 0.1368 0.1094 0.3197 C -0.0512 -0.3611 -0.5326 H 0.2223 0.2263 0.2282 C -0.2601 0.0639 0.0122 C -0.1699 -0.1854 -0.1744 H 0.2305 0.2306 0.2306 C -0.1651 -0.1861 -0.1721 H 0.2224 0.2201 0.2183 C -0.3599 -0.2562 -0.2710 H 0.2306 0.2302 0.2299 C -0.3522 -0.2778 -0.2687 H 0.2177 0.2175 0.2171 C 0.5233 0.5499 0.5767 O -0.9228 -0.8699 -0.8590 H 0.2172 0.2172 0.2172 H 0.2244 0.2221 0.2209 H 0.2029 0.2027 0.2026 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1687 0.0836 -0.0759 0.2030 0.4849 1 -> 3 -0.2002 -0.0918 -0.0448 0.2248 0.2331 2 -> 3 -0.1225 -0.0572 -0.0084 0.1354 0.1391 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0283 -0.3988 0.0043 0.3998 -0.5101 1 -> 3 -0.1226 0.1533 0.0035 0.1963 0.0713 2 -> 3 -0.0628 0.1371 0.0017 0.1508 -0.0019 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.7883 -2.1684 -0.9818 7.8026 1.9267 -0.7033 9.2253 1 -> 3 1.9138 -2.0437 -1.3036 3.9316 0.8348 0.8833 5.1452 2 -> 3 1.3993 -1.4478 -0.8907 3.0251 0.5232 0.8044 3.8625 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0526156607 1.57 2 0.0221931745 1.45 3 0.0130643967 1.39 4 0.0045145331 1.41 5 0.0024841300 1.29 6 0.0009550825 1.29 7 0.0003721823 1.22 8 0.0001614982 1.12 9 0.0000543560 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.23 sec ---------------------------- Energy calculation finished, energy: -7.613938154E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 6.0487E-05 Target: 1.0000E-06 converged? no Max step 1.6835E-02 Target: 1.8000E-03 converged? no RMS step 5.8055E-04 Target: 1.2000E-03 converged? yes Max grad 8.1674E-04 Target: 4.5000E-04 converged? no RMS grad 2.2694E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.1850E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 14 is 6.830e-03 DFTD Energy: -0.2231693 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.52e-02 <<< >>> Purifying P... IDMP = 3.11e-04 <<< >>> Purifying P... IDMP = 1.81e-07 <<< >>> Purifying P... IDMP = 2.11e-15 <<< 1 0.3184674594 -757.1713238624 -757.1713238624 1.00 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713238624 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258034569 DISPERSION CONTRIBUTION TO ENERGY: -0.2231692757 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020844, 0.486931} ANGS QM DIPOLE MOMENT: {26.496423, 10.257849, -2.313606} (|D| = 28.506783) DEBYE MM DIPOLE MOMENT: {9.132732, 28.943305, -21.499002} (|D| = 37.193128) DEBYE TOT DIPOLE MOMENT: {35.629154, 39.201154, -23.812607} (|D| = 58.079320) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3827925672 -761.3827925672 0.0022914117 3.21 2 -761.3828796771 -0.0000871099 0.0007817180 2.42 3 -761.3828898776 -0.0000102005 0.0003183002 1.88 4 -761.3828920945 -0.0000022169 0.0002069305 2.10 5 -761.3828925257 -0.0000004312 0.0000931788 1.82 6 -761.3828926457 -0.0000001200 0.0000481818 2.01 7 -761.3828926904 -0.0000000446 0.0000279574 1.70 8 -761.3828927031 -0.0000000127 0.0000171720 2.24 9 -761.3828927079 -0.0000000049 0.0000080941 1.75 10 -761.3828927093 -0.0000000013 0.0000027449 1.67 11 -761.3828927095 -0.0000000003 0.0000008778 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3828927096 Singlet state 1 energy: -761.44968780874672 Singlet state 1 weight: 0.33333333333333 0.98032357644222 X56 X57 -0.16022029084612 X57 X58 -0.07507457887331 X56 X58 0.05069180640496 X56 A57 B58 0.05069180640496 X56 B57 A58 -0.03183896115544 A56 B57 X58 -0.03183896115544 B56 A57 X58 Singlet state 2 energy: -761.39386696905194 Singlet state 2 weight: 0.33333333333333 0.66643122085826 X56 A57 B58 0.66643122085826 X56 B57 A58 -0.21795472438182 X56 X58 -0.11957661738465 A56 X57 B58 -0.11957661738465 B56 X57 A58 0.10602104972060 A56 B57 X58 0.10602104972060 B56 A57 X58 0.09282330980353 X57 X58 -0.06738223942161 X56 X57 Singlet state 3 energy: -761.30512335110143 Singlet state 3 weight: 0.33333333333333 -0.47112531031841 X56 X58 -0.43071839060167 A56 B57 X58 -0.43071839060167 B56 A57 X58 -0.42308401300239 A56 X57 B58 -0.42308401300239 B56 X57 A58 0.16774844505128 X57 X58 -0.09813759133097 X56 A57 B58 -0.09813759133097 X56 B57 A58 -0.04003247899352 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44968781 2 singlet -761.39386697 0.05582084 1.51896208 816.24302714 3 singlet -761.30512335 0.14456446 3.93379839 315.17685545 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 20.9875 7.3227 -1.1363 22.2573 2 13.1793 3.7120 2.7639 13.9682 3 13.2915 3.5999 3.9508 14.3259 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4648 -1.2003 1.1165 2.9602 0.3261 1 -> 3 1.1972 0.5617 0.1691 1.3332 0.1713 2 -> 3 0.9186 0.4556 0.0715 1.0279 0.0625 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5520 -0.5521 H 0.2102 0.2081 0.2079 C -0.3258 -0.3257 -0.3260 H 0.2464 0.2464 0.2464 H 0.1975 0.1973 0.1970 C 0.6752 0.6210 0.6156 N -0.8551 -0.8663 -0.8089 N -0.6926 -0.6979 -0.6987 C 0.8434 0.7364 0.6353 O -0.8917 -0.9199 -0.9110 C 0.1370 0.1059 0.3187 C -0.0479 -0.3611 -0.5337 H 0.2215 0.2252 0.2274 C -0.2628 0.0636 0.0124 C -0.1701 -0.1847 -0.1744 H 0.2303 0.2304 0.2304 C -0.1655 -0.1853 -0.1717 H 0.2225 0.2202 0.2183 C -0.3609 -0.2556 -0.2703 H 0.2305 0.2301 0.2299 C -0.3520 -0.2771 -0.2681 H 0.2181 0.2180 0.2175 C 0.5219 0.5503 0.5763 O -0.9231 -0.8690 -0.8584 H 0.2170 0.2169 0.2169 H 0.2242 0.2219 0.2207 H 0.2030 0.2027 0.2026 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1648 0.0811 -0.0745 0.1982 0.4692 1 -> 3 -0.1994 -0.0919 -0.0439 0.2239 0.2312 2 -> 3 -0.1243 -0.0581 -0.0090 0.1375 0.1420 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0224 -0.3919 0.0063 0.3926 -0.5120 1 -> 3 -0.1250 0.1565 0.0035 0.2003 0.0719 2 -> 3 -0.0648 0.1396 0.0014 0.1540 -0.0008 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.7521 -2.1493 -0.9845 7.7501 1.9085 -0.6951 9.1573 1 -> 3 1.8710 -2.0367 -1.3069 3.8711 0.8137 0.8698 5.0755 2 -> 3 1.4011 -1.4793 -0.9170 3.0439 0.5224 0.8105 3.8971 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0524394324 1.51 2 0.0223080707 1.52 3 0.0131302348 1.44 4 0.0044897294 1.35 5 0.0024641433 1.46 6 0.0009410992 1.35 7 0.0003660329 1.36 8 0.0001587746 1.58 9 0.0000531569 1.28 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 78.36 sec ---------------------------- Energy calculation finished, energy: -7.613938670E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 5.1553E-05 Target: 1.0000E-06 converged? no Max step 2.4695E-02 Target: 1.8000E-03 converged? no RMS step 8.8123E-04 Target: 1.2000E-03 converged? yes Max grad 1.9207E-03 Target: 4.5000E-04 converged? no RMS grad 3.6055E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.5018E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 15 is 1.890e-03 DFTD Energy: -0.2232351 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.61e-02 <<< >>> Purifying P... IDMP = 3.46e-04 <<< >>> Purifying P... IDMP = 2.22e-07 <<< >>> Purifying P... IDMP = 1.96e-13 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3181386717 -757.1712607739 -757.1712607739 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1712607739 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8257403683 DISPERSION CONTRIBUTION TO ENERGY: -0.2232350578 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142333, -0.020847, 0.486929} ANGS QM DIPOLE MOMENT: {26.505818, 10.276663, -2.302071} (|D| = 28.521355) DEBYE MM DIPOLE MOMENT: {9.126715, 28.949574, -21.490548} (|D| = 37.191645) DEBYE TOT DIPOLE MOMENT: {35.632533, 39.226237, -23.792619} (|D| = 58.090135) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3828402349 -761.3828402349 0.0007603993 2.50 2 -761.3828531149 -0.0000128800 0.0004438415 2.01 3 -761.3828544698 -0.0000013549 0.0001636341 1.76 4 -761.3828547888 -0.0000003190 0.0001237577 1.75 5 -761.3828548527 -0.0000000639 0.0000398912 1.58 6 -761.3828548778 -0.0000000251 0.0000296501 2.01 7 -761.3828548882 -0.0000000104 0.0000153708 1.77 8 -761.3828548913 -0.0000000032 0.0000095998 1.49 9 -761.3828548926 -0.0000000013 0.0000045061 1.70 10 -761.3828548928 -0.0000000002 0.0000015557 1.40 11 -761.3828548928 0.0000000000 0.0000003321 1.31 Canonicalizing Orbitals... State Averaged Energy: -761.3828548931 Singlet state 1 energy: -761.44948750996639 Singlet state 1 weight: 0.33333333333333 0.98025501527920 X56 X57 -0.16044589970832 X57 X58 -0.07497725510763 X56 X58 0.05113133790177 X56 A57 B58 0.05113133790177 X56 B57 A58 -0.03193667760101 A56 B57 X58 -0.03193667760101 B56 A57 X58 Singlet state 2 energy: -761.39391936923232 Singlet state 2 weight: 0.33333333333333 0.66640336299676 X56 A57 B58 0.66640336299676 X56 B57 A58 -0.21784869628304 X56 X58 -0.12006593550913 A56 X57 B58 -0.12006593550913 B56 X57 A58 0.10557531532000 A56 B57 X58 0.10557531532000 B56 A57 X58 0.09288915053220 X57 X58 -0.06784330965695 X56 X57 Singlet state 3 energy: -761.30515780018027 Singlet state 3 weight: 0.33333333333333 -0.47050696528275 X56 X58 -0.43199043053848 A56 B57 X58 -0.43199043053848 B56 A57 X58 -0.42207612691523 A56 X57 B58 -0.42207612691523 B56 X57 A58 0.16802136164076 X57 X58 -0.09823509917093 X56 A57 B58 -0.09823509917093 X56 B57 A58 -0.03954453511410 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44948751 2 singlet -761.39391937 0.05556814 1.51208579 819.95493403 3 singlet -761.30515780 0.14432971 3.92741058 315.68948096 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0035 7.3415 -1.1261 22.2781 2 13.1761 3.7238 2.7766 13.9709 3 13.2775 3.6050 3.9702 14.3196 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4612 -1.1979 1.1145 2.9555 0.3236 1 -> 3 1.1991 0.5626 0.1674 1.3351 0.1715 2 -> 3 0.9229 0.4575 0.0712 1.0325 0.0631 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5524 -0.5525 H 0.2104 0.2083 0.2081 C -0.3260 -0.3259 -0.3261 H 0.2464 0.2464 0.2465 H 0.1974 0.1973 0.1969 C 0.6757 0.6211 0.6153 N -0.8569 -0.8682 -0.8099 N -0.6925 -0.6977 -0.6984 C 0.8438 0.7367 0.6350 O -0.8923 -0.9205 -0.9117 C 0.1387 0.1078 0.3195 C -0.0477 -0.3615 -0.5334 H 0.2214 0.2251 0.2273 C -0.2639 0.0631 0.0121 C -0.1697 -0.1840 -0.1738 H 0.2304 0.2304 0.2304 C -0.1652 -0.1848 -0.1712 H 0.2226 0.2203 0.2184 C -0.3607 -0.2557 -0.2703 H 0.2305 0.2301 0.2299 C -0.3522 -0.2771 -0.2681 H 0.2181 0.2179 0.2175 C 0.5216 0.5503 0.5762 O -0.9230 -0.8689 -0.8583 H 0.2172 0.2172 0.2172 H 0.2244 0.2221 0.2209 H 0.2030 0.2027 0.2026 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1638 0.0806 -0.0741 0.1971 0.4659 1 -> 3 -0.1992 -0.0918 -0.0436 0.2236 0.2310 2 -> 3 -0.1245 -0.0582 -0.0090 0.1378 0.1426 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0211 -0.3900 0.0066 0.3907 -0.5127 1 -> 3 -0.1244 0.1561 0.0036 0.1997 0.0713 2 -> 3 -0.0646 0.1395 0.0014 0.1538 -0.0010 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.7415 -2.1448 -0.9847 7.7249 1.9046 -0.6993 9.1301 1 -> 3 1.8665 -2.0293 -1.3041 3.8687 0.8115 0.8756 5.0690 2 -> 3 1.4071 -1.4815 -0.9204 3.0586 0.5256 0.8166 3.9141 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0523033562 1.53 2 0.0222849159 1.50 3 0.0131594168 1.43 4 0.0044929471 1.38 5 0.0024484139 1.27 6 0.0009406241 1.23 7 0.0003660912 1.17 8 0.0001591817 1.10 9 0.0000532909 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.39 sec ---------------------------- Energy calculation finished, energy: -7.613939194E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 5.2400E-05 Target: 1.0000E-06 converged? no Max step 7.8466E-03 Target: 1.8000E-03 converged? no RMS step 2.6041E-04 Target: 1.2000E-03 converged? yes Max grad 6.7813E-04 Target: 4.5000E-04 converged? no RMS grad 1.8140E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.1795E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 16 is 1.667e-03 DFTD Energy: -0.2232416 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.65e-02 <<< >>> Purifying P... IDMP = 3.62e-04 <<< >>> Purifying P... IDMP = 2.40e-07 <<< >>> Purifying P... IDMP = 2.28e-13 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3184643533 -757.1709979838 -757.1709979838 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709979838 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254775782 DISPERSION CONTRIBUTION TO ENERGY: -0.2232416459 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142335, -0.020848, 0.486928} ANGS QM DIPOLE MOMENT: {26.503224, 10.290526, -2.295290} (|D| = 28.523396) DEBYE MM DIPOLE MOMENT: {9.120891, 28.941488, -21.481993} (|D| = 37.178978) DEBYE TOT DIPOLE MOMENT: {35.624114, 39.232013, -23.777283} (|D| = 58.082593) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3828232390 -761.3828232390 0.0004651679 2.58 2 -761.3828291124 -0.0000058734 0.0002274402 1.87 3 -761.3828297367 -0.0000006243 0.0001021340 1.85 4 -761.3828298653 -0.0000001286 0.0000443982 1.83 5 -761.3828298893 -0.0000000240 0.0000239449 1.92 6 -761.3828298961 -0.0000000068 0.0000162600 1.73 7 -761.3828298989 -0.0000000028 0.0000097690 1.59 8 -761.3828298999 -0.0000000009 0.0000055853 1.42 9 -761.3828299002 -0.0000000003 0.0000025169 1.38 10 -761.3828299002 -0.0000000000 0.0000007429 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3828299003 Singlet state 1 energy: -761.44941009167110 Singlet state 1 weight: 0.33333333333333 0.98025011238273 X56 X57 -0.16055520902767 X57 X58 -0.07482923277911 X56 X58 0.05113806649092 X56 A57 B58 0.05113806649092 X56 B57 A58 -0.03197362907751 A56 B57 X58 -0.03197362907751 B56 A57 X58 Singlet state 2 energy: -761.39395369494491 Singlet state 2 weight: 0.33333333333333 0.66643614412078 X56 A57 B58 0.66643614412078 X56 B57 A58 -0.21782986253243 X56 X58 -0.12019128266431 A56 X57 B58 -0.12019128266431 B56 X57 A58 0.10526323735625 A56 B57 X58 0.10526323735625 B56 A57 X58 0.09288565339160 X57 X58 -0.06779049245685 X56 X57 Singlet state 3 energy: -761.30512591427896 Singlet state 3 weight: 0.33333333333333 -0.47004754644937 X56 X58 -0.43266844196519 A56 B57 X58 -0.43266844196519 B56 A57 X58 -0.42166529115316 A56 X57 B58 -0.42166529115316 B56 X57 A58 0.16792760273797 X57 X58 -0.09823136956140 X56 A57 B58 -0.09823136956140 X56 B57 A58 -0.03936525767798 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44941009 2 singlet -761.39395369 0.05545640 1.50904508 821.60713389 3 singlet -761.30512591 0.14428418 3.92617158 315.78910448 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0099 7.3583 -1.1193 22.2893 2 13.1712 3.7327 2.7839 13.9701 3 13.2747 3.6147 3.9773 14.3214 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4571 -1.1961 1.1124 2.9505 0.3219 1 -> 3 1.1998 0.5625 0.1664 1.3355 0.1716 2 -> 3 0.9248 0.4579 0.0708 1.0344 0.0634 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5525 -0.5526 H 0.2104 0.2084 0.2081 C -0.3261 -0.3260 -0.3262 H 0.2464 0.2465 0.2465 H 0.1974 0.1972 0.1969 C 0.6758 0.6212 0.6153 N -0.8573 -0.8686 -0.8102 N -0.6925 -0.6977 -0.6984 C 0.8440 0.7368 0.6349 O -0.8926 -0.9209 -0.9120 C 0.1394 0.1084 0.3200 C -0.0475 -0.3618 -0.5333 H 0.2214 0.2250 0.2272 C -0.2652 0.0625 0.0115 C -0.1695 -0.1836 -0.1734 H 0.2304 0.2304 0.2304 C -0.1645 -0.1841 -0.1706 H 0.2228 0.2205 0.2186 C -0.3603 -0.2558 -0.2702 H 0.2306 0.2302 0.2300 C -0.3526 -0.2771 -0.2682 H 0.2180 0.2178 0.2174 C 0.5213 0.5502 0.5760 O -0.9232 -0.8690 -0.8585 H 0.2173 0.2173 0.2173 H 0.2245 0.2222 0.2210 H 0.2029 0.2027 0.2026 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1633 0.0804 -0.0739 0.1964 0.4637 1 -> 3 -0.1992 -0.0917 -0.0435 0.2235 0.2309 2 -> 3 -0.1247 -0.0583 -0.0091 0.1380 0.1428 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0204 -0.3892 0.0068 0.3898 -0.5129 1 -> 3 -0.1240 0.1562 0.0038 0.1995 0.0708 2 -> 3 -0.0645 0.1396 0.0015 0.1538 -0.0011 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.7350 -2.1367 -0.9828 7.7069 1.9029 -0.7019 9.1099 1 -> 3 1.8626 -2.0265 -1.3023 3.8615 0.8100 0.8769 5.0604 2 -> 3 1.4096 -1.4821 -0.9216 3.0608 0.5272 0.8180 3.9177 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0522525219 1.57 2 0.0222879929 1.45 3 0.0131737587 1.48 4 0.0044937578 1.41 5 0.0024430118 1.31 6 0.0009406512 1.31 7 0.0003656461 1.25 8 0.0001591498 1.14 9 0.0000532368 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.15 sec ---------------------------- Energy calculation finished, energy: -7.613939537E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 3.4326E-05 Target: 1.0000E-06 converged? no Max step 6.8427E-03 Target: 1.8000E-03 converged? no RMS step 2.3644E-04 Target: 1.2000E-03 converged? yes Max grad 5.2559E-04 Target: 4.5000E-04 converged? no RMS grad 1.6123E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.7231E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 17 is 3.090e-03 DFTD Energy: -0.2232295 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.77e-02 <<< >>> Purifying P... IDMP = 4.18e-04 <<< >>> Purifying P... IDMP = 3.19e-07 <<< >>> Purifying P... IDMP = 3.22e-15 <<< 1 0.3180452324 -757.1707819180 -757.1707819180 1.16 ------------------------------------------------------------------------ FINAL ENERGY: -757.1707819180 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8252615124 DISPERSION CONTRIBUTION TO ENERGY: -0.2232295372 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142336, -0.020852, 0.486926} ANGS QM DIPOLE MOMENT: {26.496311, 10.308369, -2.292031} (|D| = 28.523155) DEBYE MM DIPOLE MOMENT: {9.124895, 28.927079, -21.471793} (|D| = 37.162852) DEBYE TOT DIPOLE MOMENT: {35.621206, 39.235448, -23.763824} (|D| = 58.077621) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3826536678 -761.3826536678 0.0009047176 2.50 2 -761.3826685358 -0.0000148680 0.0004257457 2.33 3 -761.3826703514 -0.0000018156 0.0001914972 2.29 4 -761.3826707371 -0.0000003857 0.0000680136 1.72 5 -761.3826707933 -0.0000000562 0.0000286784 1.75 6 -761.3826708046 -0.0000000113 0.0000168128 1.55 7 -761.3826708077 -0.0000000031 0.0000101792 1.53 8 -761.3826708089 -0.0000000012 0.0000067654 1.53 9 -761.3826708093 -0.0000000004 0.0000029609 1.57 10 -761.3826708093 -0.0000000000 0.0000011076 1.40 11 -761.3826708093 -0.0000000000 0.0000003277 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3826708096 Singlet state 1 energy: -761.44913642031020 Singlet state 1 weight: 0.33333333333333 0.98020116762668 X56 X57 -0.16114677268241 X57 X58 -0.07418165314345 X56 X58 0.05121002949800 X56 A57 B58 0.05121002949800 X56 B57 A58 -0.03202532415640 A56 B57 X58 -0.03202532415640 B56 A57 X58 Singlet state 2 energy: -761.39400138131225 Singlet state 2 weight: 0.33333333333333 0.66670673070551 X56 A57 B58 0.66670673070551 X56 B57 A58 -0.21739428570060 X56 X58 -0.11998453673412 A56 X57 B58 -0.11998453673412 B56 X57 A58 0.10432558539066 A56 B57 X58 0.10432558539066 B56 A57 X58 0.09275824198604 X57 X58 -0.06767325843722 X56 X57 Singlet state 3 energy: -761.30487462715394 Singlet state 3 weight: 0.33333333333333 -0.46785558558807 X56 X58 -0.43554668552145 A56 B57 X58 -0.43554668552145 B56 A57 X58 -0.42023805648703 A56 X57 B58 -0.42023805648703 B56 X57 A58 0.16744128040632 X57 X58 -0.09737207683109 X56 A57 B58 -0.09737207683109 X56 B57 A58 -0.03885932551800 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44913642 2 singlet -761.39400138 0.05513504 1.50030050 826.39591806 3 singlet -761.30487463 0.14426179 3.92556247 315.83810358 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0372 7.3897 -1.1244 22.3257 2 13.1331 3.7339 2.8079 13.9393 3 13.2504 3.6229 3.9939 14.3056 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4459 -1.1901 1.1079 2.9370 0.3171 1 -> 3 1.1989 0.5623 0.1647 1.3344 0.1712 2 -> 3 0.9313 0.4609 0.0714 1.0415 0.0645 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5525 -0.5527 H 0.2104 0.2083 0.2081 C -0.3260 -0.3260 -0.3262 H 0.2464 0.2464 0.2464 H 0.1973 0.1972 0.1968 C 0.6760 0.6211 0.6151 N -0.8576 -0.8690 -0.8106 N -0.6923 -0.6976 -0.6982 C 0.8442 0.7364 0.6345 O -0.8926 -0.9212 -0.9122 C 0.1408 0.1087 0.3205 C -0.0467 -0.3626 -0.5335 H 0.2210 0.2246 0.2269 C -0.2669 0.0622 0.0112 C -0.1697 -0.1834 -0.1734 H 0.2303 0.2304 0.2304 C -0.1639 -0.1831 -0.1699 H 0.2229 0.2206 0.2187 C -0.3599 -0.2555 -0.2699 H 0.2308 0.2305 0.2302 C -0.3532 -0.2769 -0.2681 H 0.2179 0.2177 0.2173 C 0.5208 0.5504 0.5759 O -0.9234 -0.8687 -0.8584 H 0.2174 0.2173 0.2173 H 0.2246 0.2222 0.2210 H 0.2029 0.2026 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1617 0.0796 -0.0732 0.1945 0.4573 1 -> 3 -0.1989 -0.0916 -0.0431 0.2232 0.2302 2 -> 3 -0.1254 -0.0586 -0.0093 0.1388 0.1440 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0189 -0.3867 0.0072 0.3872 -0.5121 1 -> 3 -0.1242 0.1568 0.0040 0.2000 0.0705 2 -> 3 -0.0651 0.1403 0.0015 0.1546 -0.0007 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.7205 -2.1234 -0.9810 7.6723 1.8983 -0.7029 9.0705 1 -> 3 1.8494 -2.0190 -1.3002 3.8399 0.8047 0.8728 5.0340 2 -> 3 1.4159 -1.4910 -0.9301 3.0739 0.5312 0.8203 3.9366 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0521292018 1.64 2 0.0223278200 1.51 3 0.0132245066 1.53 4 0.0044953939 1.37 5 0.0024271296 1.38 6 0.0009378301 1.25 7 0.0003642433 1.18 8 0.0001587968 1.11 9 0.0000530279 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.53 sec ---------------------------- Energy calculation finished, energy: -7.613940014E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 4.7686E-05 Target: 1.0000E-06 converged? no Max step 1.2477E-02 Target: 1.8000E-03 converged? no RMS step 4.2560E-04 Target: 1.2000E-03 converged? yes Max grad 8.0043E-04 Target: 4.5000E-04 converged? no RMS grad 1.7300E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.1982E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 18 is 6.644e-03 DFTD Energy: -0.2231608 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.00e-02 <<< >>> Purifying P... IDMP = 5.38e-04 <<< >>> Purifying P... IDMP = 5.36e-07 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.3173985127 -757.1689476285 -757.1689476285 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1689476285 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8234272229 DISPERSION CONTRIBUTION TO ENERGY: -0.2231607890 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142336, -0.020858, 0.486924} ANGS QM DIPOLE MOMENT: {26.464804, 10.329776, -2.291177} (|D| = 28.501572) DEBYE MM DIPOLE MOMENT: {9.152470, 28.889561, -21.461627} (|D| = 37.134565) DEBYE TOT DIPOLE MOMENT: {35.617274, 39.219337, -23.752804} (|D| = 58.059817) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3821799886 -761.3821799886 0.0019135280 2.46 2 -761.3822460613 -0.0000660727 0.0008467263 1.98 3 -761.3822544600 -0.0000083987 0.0003883227 1.98 4 -761.3822564195 -0.0000019595 0.0001462054 1.89 5 -761.3822568278 -0.0000004084 0.0001200088 1.86 6 -761.3822569401 -0.0000001123 0.0000603635 1.67 7 -761.3822569872 -0.0000000470 0.0000449358 1.63 8 -761.3822570034 -0.0000000162 0.0000182368 1.70 9 -761.3822570077 -0.0000000043 0.0000090047 1.60 10 -761.3822570084 -0.0000000007 0.0000021625 1.52 11 -761.3822570084 -0.0000000001 0.0000008805 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3822570085 Singlet state 1 energy: -761.44832615559881 Singlet state 1 weight: 0.33333333333333 0.97993778547677 X56 X57 -0.16297954835441 X57 X58 -0.07324067219850 X56 X58 0.05151443369158 X56 A57 B58 0.05151443369158 X56 B57 A58 -0.03181618977078 A56 B57 X58 -0.03181618977078 B56 A57 X58 Singlet state 2 energy: -761.39402622412581 Singlet state 2 weight: 0.33333333333333 0.66721564805893 X56 A57 B58 0.66721564805893 X56 B57 A58 -0.21661414886112 X56 X58 -0.11842633621771 A56 X57 B58 -0.11842633621771 B56 X57 A58 0.10353294662810 A56 B57 X58 0.10353294662810 B56 A57 X58 0.09292315414954 X57 X58 -0.06784113510091 X56 X57 Singlet state 3 energy: -761.30441864576983 Singlet state 3 weight: 0.33333333333333 -0.46422923301455 X56 X58 -0.44189092923934 A56 B57 X58 -0.44189092923934 B56 A57 X58 -0.41642207457436 A56 X57 B58 -0.41642207457436 B56 X57 A58 0.16693258867428 X57 X58 -0.09428942527900 X56 A57 B58 -0.09428942527900 X56 B57 A58 -0.03865053092383 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44832616 2 singlet -761.39402622 0.05429993 1.47757607 839.10550039 3 singlet -761.30441865 0.14390751 3.91592193 316.61565977 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0289 7.4093 -1.1217 22.3242 2 13.0546 3.7286 2.8478 13.8722 3 13.1879 3.6271 4.0373 14.2610 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4274 -1.1787 1.1019 2.9148 0.3075 1 -> 3 1.1926 0.5594 0.1653 1.3276 0.1691 2 -> 3 0.9495 0.4694 0.0729 1.0617 0.0673 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5517 -0.5526 -0.5528 H 0.2102 0.2081 0.2079 C -0.3256 -0.3255 -0.3257 H 0.2462 0.2462 0.2462 H 0.1972 0.1970 0.1967 C 0.6764 0.6211 0.6157 N -0.8565 -0.8677 -0.8111 N -0.6931 -0.6984 -0.6993 C 0.8438 0.7359 0.6354 O -0.8920 -0.9211 -0.9118 C 0.1410 0.1062 0.3205 C -0.0438 -0.3609 -0.5363 H 0.2199 0.2233 0.2258 C -0.2713 0.0600 0.0112 C -0.1693 -0.1821 -0.1728 H 0.2303 0.2304 0.2304 C -0.1622 -0.1805 -0.1677 H 0.2228 0.2204 0.2185 C -0.3604 -0.2560 -0.2696 H 0.2308 0.2304 0.2301 C -0.3537 -0.2773 -0.2681 H 0.2178 0.2175 0.2171 C 0.5205 0.5510 0.5760 O -0.9219 -0.8673 -0.8569 H 0.2174 0.2174 0.2174 H 0.2245 0.2221 0.2210 H 0.2027 0.2024 0.2023 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1584 0.0777 -0.0717 0.1904 0.4452 1 -> 3 -0.1973 -0.0909 -0.0430 0.2214 0.2271 2 -> 3 -0.1271 -0.0593 -0.0100 0.1406 0.1470 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0160 -0.3824 0.0085 0.3829 -0.5117 1 -> 3 -0.1256 0.1590 0.0046 0.2027 0.0704 2 -> 3 -0.0671 0.1437 0.0016 0.1586 -0.0002 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6821 -2.0942 -0.9740 7.5983 1.8810 -0.7065 8.9813 1 -> 3 1.8207 -2.0053 -1.2956 3.7946 0.7921 0.8466 4.9757 2 -> 3 1.4184 -1.5052 -0.9457 3.0847 0.5325 0.8140 3.9539 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0518881064 1.54 2 0.0222604240 1.48 3 0.0130917100 1.57 4 0.0043739052 1.39 5 0.0023895441 1.34 6 0.0009011689 1.24 7 0.0003482238 1.18 8 0.0001507752 1.31 9 0.0000500969 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.53 sec ---------------------------- Energy calculation finished, energy: -7.613940262E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 2.4843E-05 Target: 1.0000E-06 converged? no Max step 2.6962E-02 Target: 1.8000E-03 converged? no RMS step 8.9109E-04 Target: 1.2000E-03 converged? yes Max grad 1.6330E-03 Target: 4.5000E-04 converged? no RMS grad 3.7389E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.2799E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 19 is 3.013e-03 **** resetting density **** DFTD Energy: -0.2231679 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.31e-14 <<< 1 0.3125576993 -757.1715698091 -757.1715698091 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1715698091 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8260494035 DISPERSION CONTRIBUTION TO ENERGY: -0.2231678964 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142336, -0.020862, 0.486924} ANGS QM DIPOLE MOMENT: {26.666578, 10.478253, -2.403643} (|D| = 28.752002) DEBYE MM DIPOLE MOMENT: {9.164072, 28.880703, -21.459595} (|D| = 37.129361) DEBYE TOT DIPOLE MOMENT: {35.830650, 39.358956, -23.863239} (|D| = 58.330241) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3820661929 -761.3820661929 0.0007271418 2.64 2 -761.3820800483 -0.0000138553 0.0003142809 2.10 3 -761.3820816511 -0.0000016028 0.0001443824 2.11 4 -761.3820819845 -0.0000003335 0.0000717140 1.75 5 -761.3820820407 -0.0000000561 0.0000222902 1.65 6 -761.3820820538 -0.0000000132 0.0000160280 1.67 7 -761.3820820575 -0.0000000037 0.0000082935 1.64 8 -761.3820820586 -0.0000000012 0.0000051406 1.58 9 -761.3820820589 -0.0000000003 0.0000026671 1.46 10 -761.3820820590 -0.0000000001 0.0000011305 1.44 11 -761.3820820590 0.0000000000 0.0000004958 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3820820593 Singlet state 1 energy: -761.44812493202585 Singlet state 1 weight: 0.33333333333333 0.97994432176510 X56 X57 -0.16343680947636 X57 X58 -0.07228801414445 X56 X58 0.05153467284518 X56 A57 B58 0.05153467284518 X56 B57 A58 -0.03197649632516 A56 B57 X58 -0.03197649632516 B56 A57 X58 Singlet state 2 energy: -761.39406837547745 Singlet state 2 weight: 0.33333333333333 0.66761289471053 X56 A57 B58 0.66761289471053 X56 B57 A58 -0.21584467548358 X56 X58 -0.11842810788135 A56 X57 B58 -0.11842810788135 B56 X57 A58 0.10205151299570 A56 B57 X58 0.10205151299570 B56 A57 X58 0.09250122426063 X57 X58 -0.06753657620864 X56 X57 Singlet state 3 energy: -761.30405287031817 Singlet state 3 weight: 0.33333333333333 -0.46113517251431 X56 X58 -0.44510513101916 A56 B57 X58 -0.44510513101916 B56 A57 X58 -0.41508682670853 A56 X57 B58 -0.41508682670853 B56 X57 A58 0.16611678633417 X57 X58 -0.09355436988186 X56 A57 B58 -0.09355436988186 X56 B57 A58 -0.03772827834848 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44812493 2 singlet -761.39406838 0.05405656 1.47095350 842.88334440 3 singlet -761.30405287 0.14407206 3.92039962 316.25403725 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0918 7.4482 -1.1518 22.3979 2 13.0064 3.7197 2.8741 13.8298 3 13.1596 3.6279 4.0455 14.2374 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4135 -1.1709 1.0973 2.8983 0.3027 1 -> 3 1.1918 0.5599 0.1627 1.3268 0.1691 2 -> 3 0.9548 0.4724 0.0744 1.0679 0.0684 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5517 -0.5526 -0.5528 H 0.2101 0.2080 0.2078 C -0.3256 -0.3256 -0.3258 H 0.2461 0.2461 0.2461 H 0.1972 0.1971 0.1967 C 0.6767 0.6207 0.6151 N -0.8573 -0.8686 -0.8114 N -0.6926 -0.6979 -0.6987 C 0.8442 0.7353 0.6343 O -0.8916 -0.9211 -0.9119 C 0.1431 0.1071 0.3210 C -0.0434 -0.3630 -0.5355 H 0.2196 0.2229 0.2255 C -0.2716 0.0608 0.0115 C -0.1702 -0.1825 -0.1734 H 0.2303 0.2303 0.2303 C -0.1625 -0.1804 -0.1677 H 0.2228 0.2203 0.2185 C -0.3605 -0.2551 -0.2690 H 0.2310 0.2306 0.2303 C -0.3539 -0.2765 -0.2676 H 0.2180 0.2177 0.2173 C 0.5198 0.5515 0.5760 O -0.9228 -0.8671 -0.8571 H 0.2175 0.2175 0.2175 H 0.2245 0.2221 0.2209 H 0.2027 0.2024 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1568 0.0769 -0.0711 0.1885 0.4383 1 -> 3 -0.1973 -0.0910 -0.0427 0.2214 0.2268 2 -> 3 -0.1279 -0.0597 -0.0103 0.1415 0.1483 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0145 -0.3795 0.0087 0.3799 -0.5091 1 -> 3 -0.1259 0.1593 0.0044 0.2031 0.0706 2 -> 3 -0.0678 0.1438 0.0015 0.1590 0.0007 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6690 -2.0896 -0.9757 7.5695 1.8766 -0.7017 8.9494 1 -> 3 1.8060 -1.9964 -1.2946 3.7717 0.7868 0.8448 4.9479 2 -> 3 1.4279 -1.5200 -0.9583 3.1087 0.5387 0.8195 3.9867 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0517640824 1.58 2 0.0223798431 1.50 3 0.0132475592 1.45 4 0.0044255105 1.41 5 0.0023742710 1.39 6 0.0009093578 1.67 7 0.0003521626 1.27 8 0.0001532486 1.26 9 0.0000509081 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.78 sec ---------------------------- Energy calculation finished, energy: -7.613940684E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 4.2151E-05 Target: 1.0000E-06 converged? no Max step 1.0970E-02 Target: 1.8000E-03 converged? no RMS step 3.9265E-04 Target: 1.2000E-03 converged? yes Max grad 5.9665E-04 Target: 4.5000E-04 converged? no RMS grad 1.4203E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.0677E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 20 is 1.818e-03 DFTD Energy: -0.2231727 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.96e-04 <<< >>> Purifying P... IDMP = 1.26e-06 <<< >>> Purifying P... IDMP = 2.38e-12 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3101462351 -757.1718440985 -757.1718440985 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1718440985 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8263236930 DISPERSION CONTRIBUTION TO ENERGY: -0.2231726528 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142335, -0.020864, 0.486924} ANGS QM DIPOLE MOMENT: {26.668455, 10.481383, -2.413481} (|D| = 28.755708) DEBYE MM DIPOLE MOMENT: {9.173971, 28.879327, -21.461032} (|D| = 37.131565) DEBYE TOT DIPOLE MOMENT: {35.842426, 39.360709, -23.874513} (|D| = 58.343271) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3820008415 -761.3820008415 0.0004844092 3.02 2 -761.3820049089 -0.0000040674 0.0001916136 2.33 3 -761.3820053552 -0.0000004463 0.0000956994 2.20 4 -761.3820054471 -0.0000000919 0.0000430356 2.29 5 -761.3820054636 -0.0000000165 0.0000224931 1.77 6 -761.3820054675 -0.0000000039 0.0000115651 1.62 7 -761.3820054686 -0.0000000011 0.0000058799 1.51 8 -761.3820054689 -0.0000000003 0.0000035643 1.48 9 -761.3820054689 -0.0000000001 0.0000019123 1.35 10 -761.3820054690 -0.0000000000 0.0000009230 1.70 Canonicalizing Orbitals... State Averaged Energy: -761.3820054692 Singlet state 1 energy: -761.44802278045256 Singlet state 1 weight: 0.33333333333333 0.97992449050388 X56 X57 -0.16374491676654 X57 X58 -0.07185973784626 X56 X58 0.05157985303371 X56 A57 B58 0.05157985303371 X56 B57 A58 -0.03201953405956 A56 B57 X58 -0.03201953405956 B56 A57 X58 Singlet state 2 energy: -761.39409691585865 Singlet state 2 weight: 0.33333333333333 0.66780819959020 X56 A57 B58 0.66780819959020 X56 B57 A58 -0.21543449873453 X56 X58 -0.11828293932106 A56 X57 B58 -0.11828293932106 B56 X57 A58 0.10147799748694 A56 B57 X58 0.10147799748694 B56 A57 X58 0.09232995156964 X57 X58 -0.06745590042068 X56 X57 Singlet state 3 energy: -761.30389671135924 Singlet state 3 weight: 0.33333333333333 -0.45965738464007 X56 X58 -0.44672071991862 A56 B57 X58 -0.44672071991862 B56 A57 X58 -0.41437994682123 A56 X57 B58 -0.41437994682123 B56 X57 A58 0.16576726901922 X57 X58 -0.09300281584065 X56 A57 B58 -0.09300281584065 X56 B57 A58 -0.03737606045089 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44802278 2 singlet -761.39409692 0.05392586 1.46739719 844.92611316 3 singlet -761.30389671 0.14412607 3.92186923 316.13552952 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1154 7.4591 -1.1683 22.4246 2 12.9802 3.7109 2.8848 13.8050 3 13.1429 3.6239 4.0488 14.2219 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.4075 -1.1673 1.0956 2.8912 0.3005 1 -> 3 1.1908 0.5599 0.1621 1.3258 0.1689 2 -> 3 0.9578 0.4742 0.0753 1.0714 0.0690 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5526 -0.5527 H 0.2100 0.2079 0.2077 C -0.3256 -0.3255 -0.3258 H 0.2461 0.2461 0.2461 H 0.1973 0.1971 0.1968 C 0.6768 0.6204 0.6148 N -0.8573 -0.8687 -0.8115 N -0.6924 -0.6977 -0.6984 C 0.8443 0.7349 0.6338 O -0.8912 -0.9210 -0.9118 C 0.1438 0.1072 0.3210 C -0.0432 -0.3638 -0.5354 H 0.2193 0.2226 0.2252 C -0.2716 0.0611 0.0118 C -0.1706 -0.1827 -0.1738 H 0.2302 0.2303 0.2303 C -0.1629 -0.1804 -0.1678 H 0.2226 0.2201 0.2183 C -0.3608 -0.2547 -0.2689 H 0.2309 0.2306 0.2303 C -0.3537 -0.2760 -0.2673 H 0.2181 0.2179 0.2175 C 0.5196 0.5517 0.5760 O -0.9228 -0.8667 -0.8568 H 0.2176 0.2175 0.2175 H 0.2244 0.2220 0.2208 H 0.2027 0.2025 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1560 0.0765 -0.0708 0.1876 0.4351 1 -> 3 -0.1972 -0.0910 -0.0426 0.2213 0.2265 2 -> 3 -0.1283 -0.0599 -0.0105 0.1420 0.1490 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0139 -0.3783 0.0089 0.3787 -0.5077 1 -> 3 -0.1263 0.1594 0.0043 0.2034 0.0709 2 -> 3 -0.0683 0.1440 0.0015 0.1594 0.0013 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6619 -2.0889 -0.9766 7.5559 1.8735 -0.6986 8.9340 1 -> 3 1.7992 -1.9924 -1.2946 3.7619 0.7842 0.8417 4.9354 2 -> 3 1.4314 -1.5269 -0.9645 3.1197 0.5410 0.8207 4.0012 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0517070469 1.59 2 0.0224252104 1.46 3 0.0133038274 1.39 4 0.0044415001 1.38 5 0.0023651525 1.29 6 0.0009105883 1.25 7 0.0003531195 1.23 8 0.0001538974 1.11 9 0.0000511292 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.63 sec ---------------------------- Energy calculation finished, energy: -7.613940969E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 2.8540E-05 Target: 1.0000E-06 converged? no Max step 6.1147E-03 Target: 1.8000E-03 converged? no RMS step 2.2813E-04 Target: 1.2000E-03 converged? yes Max grad 3.8870E-04 Target: 4.5000E-04 converged? yes RMS grad 1.1303E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.4589E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 21 is 3.182e-03 DFTD Energy: -0.2231761 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.19e-03 <<< >>> Purifying P... IDMP = 6.94e-06 <<< >>> Purifying P... IDMP = 7.97e-11 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3067059173 -757.1719143151 -757.1719143151 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1719143151 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8263939095 DISPERSION CONTRIBUTION TO ENERGY: -0.2231761018 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142334, -0.020867, 0.486926} ANGS QM DIPOLE MOMENT: {26.667115, 10.486024, -2.429119} (|D| = 28.757475) DEBYE MM DIPOLE MOMENT: {9.186347, 28.877877, -21.461138} (|D| = 37.133559) DEBYE TOT DIPOLE MOMENT: {35.853462, 39.363901, -23.890257} (|D| = 58.358649) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3818757125 -761.3818757125 0.0008064181 2.49 2 -761.3818863437 -0.0000106313 0.0004067188 2.01 3 -761.3818876182 -0.0000012745 0.0002019141 2.05 4 -761.3818878878 -0.0000002696 0.0000865843 1.76 5 -761.3818879332 -0.0000000454 0.0000422354 1.77 6 -761.3818879420 -0.0000000088 0.0000207293 1.59 7 -761.3818879444 -0.0000000024 0.0000099279 1.46 8 -761.3818879449 -0.0000000006 0.0000049491 1.40 9 -761.3818879451 -0.0000000002 0.0000026736 1.35 10 -761.3818879452 -0.0000000001 0.0000013744 1.27 11 -761.3818879452 -0.0000000000 0.0000007100 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3818879455 Singlet state 1 energy: -761.44783133742703 Singlet state 1 weight: 0.33333333333333 0.97987139680554 X56 X57 -0.16428713696504 X57 X58 -0.07134781305188 X56 X58 0.05161038431950 X56 A57 B58 0.05161038431950 X56 B57 A58 -0.03203130214630 A56 B57 X58 -0.03203130214630 B56 A57 X58 Singlet state 2 energy: -761.39412389722497 Singlet state 2 weight: 0.33333333333333 0.66805166049986 X56 A57 B58 0.66805166049986 X56 B57 A58 -0.21493888356777 X56 X58 -0.11792942088464 A56 X57 B58 -0.11792942088464 B56 X57 A58 0.10091355434277 A56 B57 X58 0.10091355434277 B56 A57 X58 0.09218921049179 X57 X58 -0.06733940960355 X56 X57 Singlet state 3 energy: -761.30370860170387 Singlet state 3 weight: 0.33333333333333 -0.45781849426317 X56 X58 -0.44892155665015 A56 B57 X58 -0.44892155665015 B56 A57 X58 -0.41332005129973 A56 X57 B58 -0.41332005129973 B56 X57 A58 0.16535869216453 X57 X58 -0.09207696683345 X56 A57 B58 -0.09207696683345 X56 B57 A58 -0.03707203704319 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44783134 2 singlet -761.39412390 0.05370744 1.46145356 848.36236839 3 singlet -761.30370860 0.14412274 3.92177853 316.14284132 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1357 7.4693 -1.1866 22.4480 2 12.9465 3.7005 2.8963 13.7730 3 13.1224 3.6205 4.0540 14.2035 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3996 -1.1624 1.0934 2.8818 0.2973 1 -> 3 1.1890 0.5594 0.1621 1.3240 0.1684 2 -> 3 0.9626 0.4767 0.0765 1.0769 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5516 -0.5526 -0.5527 H 0.2099 0.2078 0.2076 C -0.3256 -0.3255 -0.3257 H 0.2459 0.2459 0.2459 H 0.1973 0.1971 0.1968 C 0.6770 0.6203 0.6146 N -0.8572 -0.8686 -0.8115 N -0.6924 -0.6978 -0.6985 C 0.8444 0.7347 0.6337 O -0.8908 -0.9208 -0.9117 C 0.1443 0.1067 0.3209 C -0.0425 -0.3641 -0.5356 H 0.2190 0.2222 0.2249 C -0.2723 0.0610 0.0119 C -0.1709 -0.1829 -0.1741 H 0.2302 0.2303 0.2303 C -0.1630 -0.1801 -0.1677 H 0.2224 0.2199 0.2180 C -0.3613 -0.2545 -0.2686 H 0.2308 0.2305 0.2302 C -0.3535 -0.2755 -0.2669 H 0.2182 0.2180 0.2176 C 0.5195 0.5521 0.5762 O -0.9226 -0.8662 -0.8564 H 0.2177 0.2177 0.2177 H 0.2243 0.2219 0.2207 H 0.2027 0.2024 0.2023 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1549 0.0758 -0.0704 0.1863 0.4307 1 -> 3 -0.1968 -0.0910 -0.0425 0.2209 0.2258 2 -> 3 -0.1288 -0.0602 -0.0107 0.1426 0.1499 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0131 -0.3769 0.0092 0.3773 -0.5066 1 -> 3 -0.1270 0.1596 0.0045 0.2040 0.0713 2 -> 3 -0.0691 0.1446 0.0015 0.1603 0.0020 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6490 -2.0859 -0.9769 7.5322 1.8675 -0.6952 8.9065 1 -> 3 1.7894 -1.9869 -1.2942 3.7476 0.7803 0.8346 4.9168 2 -> 3 1.4346 -1.5344 -0.9719 3.1309 0.5431 0.8201 4.0159 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0516318125 1.51 2 0.0224597689 1.51 3 0.0133397043 1.48 4 0.0044423378 1.45 5 0.0023546173 1.28 6 0.0009079751 1.34 7 0.0003524241 1.30 8 0.0001536984 1.35 9 0.0000510540 1.35 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.14 sec ---------------------------- Energy calculation finished, energy: -7.613941239E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.6981E-05 Target: 1.0000E-06 converged? no Max step 1.1487E-02 Target: 1.8000E-03 converged? no RMS step 4.0596E-04 Target: 1.2000E-03 converged? yes Max grad 4.6803E-04 Target: 4.5000E-04 converged? no RMS grad 1.4124E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.8056E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 22 is 5.104e-03 DFTD Energy: -0.2232078 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.20e-03 <<< >>> Purifying P... IDMP = 2.69e-05 <<< >>> Purifying P... IDMP = 1.30e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3018279967 -757.1718165957 -757.1718165957 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1718165957 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8262961901 DISPERSION CONTRIBUTION TO ENERGY: -0.2232077557 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142334, -0.020873, 0.486927} ANGS QM DIPOLE MOMENT: {26.662457, 10.491897, -2.450736} (|D| = 28.757132) DEBYE MM DIPOLE MOMENT: {9.190768, 28.890496, -21.441319} (|D| = 37.133019) DEBYE TOT DIPOLE MOMENT: {35.853225, 39.382393, -23.892055} (|D| = 58.371714) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3816705155 -761.3816705155 0.0014456574 2.64 2 -761.3816970023 -0.0000264869 0.0007201910 1.92 3 -761.3817002913 -0.0000032890 0.0003660817 2.00 4 -761.3817009912 -0.0000006999 0.0001396739 2.17 5 -761.3817010928 -0.0000001016 0.0000678748 1.93 6 -761.3817011092 -0.0000000163 0.0000348841 1.57 7 -761.3817011130 -0.0000000039 0.0000166218 1.97 8 -761.3817011138 -0.0000000008 0.0000066885 1.48 9 -761.3817011140 -0.0000000001 0.0000023150 1.90 10 -761.3817011140 -0.0000000000 0.0000007517 1.44 Canonicalizing Orbitals... State Averaged Energy: -761.3817011143 Singlet state 1 energy: -761.44758615717774 Singlet state 1 weight: 0.33333333333333 0.97983916124807 X56 X57 -0.16482475164903 X57 X58 -0.07057034717033 X56 X58 0.05171797948698 X56 A57 B58 0.05171797948698 X56 B57 A58 -0.03203018233284 A56 B57 X58 -0.03203018233284 B56 A57 X58 Singlet state 2 energy: -761.39415420939531 Singlet state 2 weight: 0.33333333333333 0.66841425518978 X56 A57 B58 0.66841425518978 X56 B57 A58 -0.21431521650385 X56 X58 -0.11753537538217 A56 X57 B58 -0.11753537538217 B56 X57 A58 0.09977283885346 A56 B57 X58 0.09977283885346 B56 A57 X58 0.09193506764397 X57 X58 -0.06725571018275 X56 X57 Singlet state 3 energy: -761.30336297637257 Singlet state 3 weight: 0.33333333333333 -0.45484970943464 X56 X58 -0.45206683892562 A56 B57 X58 -0.45206683892562 B56 A57 X58 -0.41196103144491 A56 X57 B58 -0.41196103144491 B56 X57 A58 0.16450387234272 X57 X58 -0.09102595055855 X56 A57 B58 -0.09102595055855 X56 B57 A58 -0.03641612130065 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44758616 2 singlet -761.39415421 0.05343195 1.45395704 852.73648184 3 singlet -761.30336298 0.14422318 3.92451178 315.92266178 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1677 7.4890 -1.2101 22.4860 2 12.8995 3.6870 2.9133 13.7287 3 13.0906 3.6162 4.0609 14.1751 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3870 -1.1549 1.0898 2.8669 0.2928 1 -> 3 1.1872 0.5592 0.1610 1.3222 0.1681 2 -> 3 0.9681 0.4796 0.0779 1.0832 0.0710 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5525 -0.5526 H 0.2098 0.2077 0.2075 C -0.3256 -0.3255 -0.3257 H 0.2457 0.2457 0.2457 H 0.1974 0.1972 0.1969 C 0.6772 0.6200 0.6143 N -0.8572 -0.8687 -0.8115 N -0.6921 -0.6975 -0.6982 C 0.8447 0.7343 0.6332 O -0.8905 -0.9209 -0.9117 C 0.1455 0.1068 0.3210 C -0.0419 -0.3652 -0.5356 H 0.2188 0.2219 0.2247 C -0.2735 0.0607 0.0117 C -0.1718 -0.1833 -0.1748 H 0.2302 0.2303 0.2303 C -0.1630 -0.1797 -0.1674 H 0.2223 0.2199 0.2180 C -0.3614 -0.2540 -0.2682 H 0.2309 0.2305 0.2302 C -0.3536 -0.2748 -0.2664 H 0.2181 0.2179 0.2175 C 0.5191 0.5524 0.5761 O -0.9224 -0.8653 -0.8557 H 0.2179 0.2178 0.2178 H 0.2242 0.2217 0.2205 H 0.2027 0.2024 0.2023 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1534 0.0750 -0.0698 0.1844 0.4244 1 -> 3 -0.1966 -0.0910 -0.0423 0.2207 0.2252 2 -> 3 -0.1295 -0.0606 -0.0111 0.1434 0.1510 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0120 -0.3752 0.0097 0.3755 -0.5050 1 -> 3 -0.1277 0.1597 0.0045 0.2046 0.0719 2 -> 3 -0.0701 0.1451 0.0015 0.1611 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6308 -2.0799 -0.9777 7.4949 1.8599 -0.6909 8.8643 1 -> 3 1.7743 -1.9793 -1.2940 3.7242 0.7741 0.8279 4.8882 2 -> 3 1.4396 -1.5440 -0.9822 3.1448 0.5470 0.8199 4.0352 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0514989870 1.55 2 0.0225207292 1.56 3 0.0134226751 1.42 4 0.0044615000 1.41 5 0.0023308689 1.28 6 0.0009076865 1.24 7 0.0003525181 1.20 8 0.0001542098 1.11 9 0.0000512022 1.40 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.14 sec ---------------------------- Energy calculation finished, energy: -7.613941542E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 3.0312E-05 Target: 1.0000E-06 converged? no Max step 1.8690E-02 Target: 1.8000E-03 converged? no RMS step 6.5484E-04 Target: 1.2000E-03 converged? yes Max grad 6.5106E-04 Target: 4.5000E-04 converged? no RMS grad 1.8953E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.2687E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 23 is 7.342e-03 DFTD Energy: -0.2232033 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.13e-03 <<< >>> Purifying P... IDMP = 7.82e-05 <<< >>> Purifying P... IDMP = 1.19e-08 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2993678589 -757.1713333035 -757.1713333035 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713333035 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258128979 DISPERSION CONTRIBUTION TO ENERGY: -0.2232033148 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142334, -0.020879, 0.486929} ANGS QM DIPOLE MOMENT: {26.651577, 10.495189, -2.476236} (|D| = 28.750431) DEBYE MM DIPOLE MOMENT: {9.200286, 28.890691, -21.426052} (|D| = 37.126715) DEBYE TOT DIPOLE MOMENT: {35.851863, 39.385879, -23.902287} (|D| = 58.377418) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814617985 -761.3814617985 0.0021913469 2.42 2 -761.3815188890 -0.0000570905 0.0010882020 1.94 3 -761.3815259801 -0.0000070911 0.0005423832 1.82 4 -761.3815275061 -0.0000015260 0.0002026414 2.15 5 -761.3815277351 -0.0000002290 0.0001019443 1.74 6 -761.3815277811 -0.0000000459 0.0000496136 1.67 7 -761.3815277937 -0.0000000126 0.0000225741 1.69 8 -761.3815277975 -0.0000000038 0.0000091591 1.58 9 -761.3815277984 -0.0000000009 0.0000042748 1.48 10 -761.3815277986 -0.0000000002 0.0000022922 1.51 11 -761.3815277987 -0.0000000001 0.0000009211 1.41 Canonicalizing Orbitals... State Averaged Energy: -761.3815277988 Singlet state 1 energy: -761.44716926224476 Singlet state 1 weight: 0.33333333333333 0.97966360915493 X56 X57 -0.16595695948873 X57 X58 -0.07014447948722 X56 X58 0.05184294463409 X56 A57 B58 0.05184294463409 X56 B57 A58 -0.03187494922178 A56 B57 X58 -0.03187494922178 B56 A57 X58 Singlet state 2 energy: -761.39417894984183 Singlet state 2 weight: 0.33333333333333 0.66866154636337 X56 A57 B58 0.66866154636337 X56 B57 A58 -0.21386382252905 X56 X58 -0.11655238532562 A56 X57 B58 -0.11655238532562 B56 X57 A58 0.09966471825185 A56 B57 X58 0.09966471825185 B56 A57 X58 0.09207937582432 X57 X58 -0.06732085570115 X56 X57 Singlet state 3 energy: -761.30323518427622 Singlet state 3 weight: 0.33333333333333 -0.45519338905242 A56 B57 X58 -0.45519338905242 B56 A57 X58 -0.45273217182308 X56 X58 -0.41015233344073 A56 X57 B58 -0.41015233344073 B56 X57 A58 0.16414337178734 X57 X58 -0.08918433251808 X56 A57 B58 -0.08918433251808 X56 B57 A58 -0.03648188089243 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44716926 2 singlet -761.39417895 0.05299031 1.44193953 859.84341484 3 singlet -761.30323518 0.14393408 3.91664489 316.55721712 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1624 7.4906 -1.2181 22.4820 2 12.8631 3.6796 2.9220 13.6944 3 13.0689 3.6193 4.0751 14.1599 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3786 -1.1483 1.0877 2.8565 0.2882 1 -> 3 1.1833 0.5578 0.1633 1.3184 0.1668 2 -> 3 0.9771 0.4839 0.0796 1.0933 0.0725 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5525 -0.5526 H 0.2098 0.2076 0.2075 C -0.3254 -0.3253 -0.3256 H 0.2455 0.2455 0.2455 H 0.1973 0.1971 0.1968 C 0.6774 0.6198 0.6145 N -0.8565 -0.8678 -0.8113 N -0.6927 -0.6980 -0.6988 C 0.8446 0.7343 0.6343 O -0.8905 -0.9211 -0.9115 C 0.1453 0.1052 0.3205 C -0.0405 -0.3638 -0.5373 H 0.2185 0.2215 0.2244 C -0.2758 0.0589 0.0112 C -0.1723 -0.1835 -0.1754 H 0.2302 0.2303 0.2303 C -0.1622 -0.1785 -0.1664 H 0.2224 0.2200 0.2180 C -0.3612 -0.2538 -0.2675 H 0.2309 0.2305 0.2302 C -0.3533 -0.2743 -0.2658 H 0.2179 0.2176 0.2172 C 0.5190 0.5528 0.5762 O -0.9218 -0.8646 -0.8550 H 0.2181 0.2181 0.2181 H 0.2240 0.2216 0.2204 H 0.2025 0.2022 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1517 0.0740 -0.0690 0.1823 0.4182 1 -> 3 -0.1955 -0.0906 -0.0426 0.2196 0.2234 2 -> 3 -0.1301 -0.0609 -0.0115 0.1441 0.1522 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0108 -0.3744 0.0110 0.3747 -0.5062 1 -> 3 -0.1290 0.1604 0.0050 0.2059 0.0728 2 -> 3 -0.0715 0.1468 0.0015 0.1633 0.0037 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6075 -2.0740 -0.9785 7.4539 1.8491 -0.6882 8.8163 1 -> 3 1.7596 -1.9711 -1.2933 3.7052 0.7669 0.8101 4.8607 2 -> 3 1.4410 -1.5479 -0.9903 3.1521 0.5475 0.8126 4.0433 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513917558 1.53 2 0.0224701560 1.47 3 0.0133443009 1.48 4 0.0043963575 1.36 5 0.0023302018 1.30 6 0.0008920641 1.27 7 0.0003462113 1.27 8 0.0001510453 1.11 9 0.0000501086 1.11 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.75 sec ---------------------------- Energy calculation finished, energy: -7.613941789E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 2.4740E-05 Target: 1.0000E-06 converged? no Max step 2.6414E-02 Target: 1.8000E-03 converged? no RMS step 9.4349E-04 Target: 1.2000E-03 converged? yes Max grad 7.4478E-04 Target: 4.5000E-04 converged? no RMS grad 1.9816E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.5454E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 24 is 7.181e-04 DFTD Energy: -0.2232236 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.14e-03 <<< >>> Purifying P... IDMP = 7.77e-05 <<< >>> Purifying P... IDMP = 1.21e-08 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.3014945968 -757.1712658668 -757.1712658668 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1712658668 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8257454612 DISPERSION CONTRIBUTION TO ENERGY: -0.2232235536 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142335, -0.020879, 0.486927} ANGS QM DIPOLE MOMENT: {26.650917, 10.493474, -2.472177} (|D| = 28.748844) DEBYE MM DIPOLE MOMENT: {9.193125, 28.895680, -21.412225} (|D| = 37.120846) DEBYE TOT DIPOLE MOMENT: {35.844042, 39.389154, -23.884401} (|D| = 58.367503) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815656713 -761.3815656713 0.0002690403 2.95 2 -761.3815670970 -0.0000014257 0.0000926781 1.92 3 -761.3815672420 -0.0000001451 0.0000426919 1.71 4 -761.3815672716 -0.0000000296 0.0000236563 2.38 5 -761.3815672773 -0.0000000056 0.0000121050 1.59 6 -761.3815672790 -0.0000000017 0.0000082126 1.49 7 -761.3815672796 -0.0000000006 0.0000052388 1.45 8 -761.3815672798 -0.0000000002 0.0000030581 1.40 9 -761.3815672799 -0.0000000001 0.0000013165 1.33 10 -761.3815672799 -0.0000000000 0.0000004598 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3815672797 Singlet state 1 energy: -761.44726597917611 Singlet state 1 weight: 0.33333333333333 0.97971415832916 X56 X57 -0.16562197905698 X57 X58 -0.07022548413895 X56 X58 0.05191009931075 X56 A57 B58 0.05191009931075 X56 B57 A58 -0.03184047948878 A56 B57 X58 -0.03184047948878 B56 A57 X58 Singlet state 2 energy: -761.39420139242145 Singlet state 2 weight: 0.33333333333333 0.66862570825883 X56 A57 B58 0.66862570825883 X56 B57 A58 -0.21408263831027 X56 X58 -0.11666650711584 A56 X57 B58 -0.11666650711584 B56 X57 A58 0.09949226100610 A56 B57 X58 0.09949226100610 B56 A57 X58 0.09207813205348 X57 X58 -0.06745367534079 X56 X57 Singlet state 3 energy: -761.30323446741659 Singlet state 3 weight: 0.33333333333333 -0.45475655779877 A56 B57 X58 -0.45475655779877 B56 A57 X58 -0.45285239437073 X56 X58 -0.41052197114774 A56 X57 B58 -0.41052197114774 B56 X57 A58 0.16397255079590 X57 X58 -0.08958553245746 X56 A57 B58 -0.08958553245746 X56 B57 A58 -0.03637231000055 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44726598 2 singlet -761.39420139 0.05306459 1.44396063 858.63989445 3 singlet -761.30323447 0.14403151 3.91929620 316.34307391 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1594 7.4901 -1.2129 22.4788 2 12.8714 3.6829 2.9206 13.7028 3 13.0706 3.6194 4.0742 14.1612 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3796 -1.1491 1.0883 2.8578 0.2889 1 -> 3 1.1845 0.5585 0.1624 1.3196 0.1672 2 -> 3 0.9749 0.4828 0.0789 1.0908 0.0722 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5525 -0.5526 H 0.2098 0.2077 0.2075 C -0.3255 -0.3254 -0.3256 H 0.2456 0.2456 0.2456 H 0.1973 0.1971 0.1968 C 0.6775 0.6200 0.6145 N -0.8566 -0.8680 -0.8114 N -0.6926 -0.6979 -0.6987 C 0.8448 0.7344 0.6340 O -0.8907 -0.9213 -0.9118 C 0.1454 0.1057 0.3208 C -0.0409 -0.3643 -0.5370 H 0.2187 0.2217 0.2246 C -0.2759 0.0588 0.0109 C -0.1724 -0.1836 -0.1754 H 0.2303 0.2303 0.2303 C -0.1621 -0.1785 -0.1664 H 0.2226 0.2201 0.2182 C -0.3609 -0.2538 -0.2675 H 0.2310 0.2306 0.2303 C -0.3534 -0.2743 -0.2659 H 0.2178 0.2175 0.2171 C 0.5190 0.5527 0.5762 O -0.9219 -0.8647 -0.8551 H 0.2181 0.2181 0.2181 H 0.2241 0.2216 0.2204 H 0.2025 0.2023 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1519 0.0742 -0.0692 0.1827 0.4193 1 -> 3 -0.1958 -0.0908 -0.0425 0.2200 0.2240 2 -> 3 -0.1300 -0.0609 -0.0114 0.1440 0.1519 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0110 -0.3747 0.0110 0.3750 -0.5063 1 -> 3 -0.1287 0.1603 0.0049 0.2057 0.0725 2 -> 3 -0.0712 0.1465 0.0014 0.1629 0.0036 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6107 -2.0745 -0.9789 7.4588 1.8505 -0.6890 8.8222 1 -> 3 1.7607 -1.9729 -1.2937 3.7057 0.7672 0.8146 4.8632 2 -> 3 1.4398 -1.5462 -0.9883 3.1473 0.5472 0.8138 4.0383 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513897966 1.53 2 0.0224681107 1.50 3 0.0133574785 1.58 4 0.0044088978 1.36 5 0.0023261503 1.39 6 0.0008950443 1.34 7 0.0003471235 1.21 8 0.0001515951 1.12 9 0.0000502724 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.15 sec ---------------------------- Energy calculation finished, energy: -7.613942014E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 2.2443E-05 Target: 1.0000E-06 converged? no Max step 2.4706E-03 Target: 1.8000E-03 converged? no RMS step 1.1493E-04 Target: 1.2000E-03 converged? yes Max grad 2.3252E-04 Target: 4.5000E-04 converged? yes RMS grad 9.4892E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.1424E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 25 is 1.019e-03 DFTD Energy: -0.2232395 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.31e-03 <<< >>> Purifying P... IDMP = 8.16e-05 <<< >>> Purifying P... IDMP = 1.37e-08 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.3049353522 -757.1710988436 -757.1710988436 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710988436 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255784380 DISPERSION CONTRIBUTION TO ENERGY: -0.2232394998 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142336, -0.020879, 0.486926} ANGS QM DIPOLE MOMENT: {26.650089, 10.492266, -2.466985} (|D| = 28.747190) DEBYE MM DIPOLE MOMENT: {9.186999, 28.894280, -21.400048} (|D| = 37.111217) DEBYE TOT DIPOLE MOMENT: {35.837088, 39.386546, -23.867033} (|D| = 58.354367) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3816023289 -761.3816023289 0.0004232592 2.88 2 -761.3816044938 -0.0000021649 0.0001518295 1.86 3 -761.3816047343 -0.0000002405 0.0000660301 1.90 4 -761.3816047819 -0.0000000476 0.0000344416 1.80 5 -761.3816047895 -0.0000000076 0.0000130530 1.55 6 -761.3816047913 -0.0000000019 0.0000090350 1.82 7 -761.3816047920 -0.0000000006 0.0000058079 1.65 8 -761.3816047922 -0.0000000002 0.0000034632 1.37 9 -761.3816047923 -0.0000000001 0.0000017215 1.55 10 -761.3816047923 -0.0000000000 0.0000006190 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3816047922 Singlet state 1 energy: -761.44732896634639 Singlet state 1 weight: 0.33333333333333 0.97973553208430 X56 X57 -0.16537469594493 X57 X58 -0.07037446750806 X56 X58 0.05204879402981 X56 A57 B58 0.05204879402981 X56 B57 A58 -0.03178335351406 A56 B57 X58 -0.03178335351406 B56 A57 X58 Singlet state 2 energy: -761.39421912328100 Singlet state 2 weight: 0.33333333333333 0.66856655451516 X56 A57 B58 0.66856655451516 X56 B57 A58 -0.21431694908495 X56 X58 -0.11671379839025 A56 X57 B58 -0.11671379839025 B56 X57 A58 0.09946724489903 A56 B57 X58 0.09946724489903 B56 A57 X58 0.09214547121836 X57 X58 -0.06770003509119 X56 X57 Singlet state 3 energy: -761.30326628697014 Singlet state 3 weight: 0.33333333333333 -0.45435186245490 A56 B57 X58 -0.45435186245490 B56 A57 X58 -0.45308812096953 X56 X58 -0.41079139571827 A56 X57 B58 -0.41079139571827 B56 X57 A58 0.16390749438686 X57 X58 -0.08987290376291 X56 A57 B58 -0.08987290376291 X56 B57 A58 -0.03634334648553 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44732897 2 singlet -761.39421912 0.05310984 1.44519212 857.90822454 3 singlet -761.30326629 0.14406268 3.92014431 316.27463384 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1508 7.4878 -1.2034 22.4693 2 12.8805 3.6879 2.9201 13.7126 3 13.0715 3.6207 4.0774 14.1633 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3817 -1.1502 1.0894 2.8605 0.2897 1 -> 3 1.1854 0.5591 0.1619 1.3206 0.1675 2 -> 3 0.9732 0.4821 0.0783 1.0889 0.0719 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5524 -0.5526 H 0.2098 0.2077 0.2075 C -0.3255 -0.3254 -0.3256 H 0.2456 0.2456 0.2457 H 0.1973 0.1971 0.1968 C 0.6774 0.6201 0.6145 N -0.8567 -0.8681 -0.8113 N -0.6924 -0.6977 -0.6985 C 0.8448 0.7345 0.6339 O -0.8911 -0.9216 -0.9121 C 0.1453 0.1060 0.3209 C -0.0412 -0.3644 -0.5370 H 0.2189 0.2219 0.2248 C -0.2760 0.0586 0.0106 C -0.1725 -0.1837 -0.1755 H 0.2303 0.2304 0.2304 C -0.1620 -0.1785 -0.1664 H 0.2228 0.2203 0.2184 C -0.3605 -0.2538 -0.2674 H 0.2311 0.2307 0.2304 C -0.3535 -0.2744 -0.2660 H 0.2177 0.2174 0.2170 C 0.5191 0.5525 0.5761 O -0.9219 -0.8648 -0.8552 H 0.2181 0.2181 0.2181 H 0.2241 0.2216 0.2204 H 0.2025 0.2022 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1522 0.0743 -0.0693 0.1830 0.4204 1 -> 3 -0.1960 -0.0909 -0.0424 0.2202 0.2244 2 -> 3 -0.1299 -0.0608 -0.0113 0.1439 0.1517 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0113 -0.3751 0.0111 0.3754 -0.5068 1 -> 3 -0.1285 0.1602 0.0048 0.2054 0.0723 2 -> 3 -0.0709 0.1462 0.0014 0.1625 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6138 -2.0761 -0.9800 7.4647 1.8517 -0.6900 8.8293 1 -> 3 1.7624 -1.9749 -1.2940 3.7079 0.7674 0.8184 4.8670 2 -> 3 1.4387 -1.5440 -0.9861 3.1430 0.5467 0.8146 4.0332 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513846554 1.59 2 0.0224464247 1.49 3 0.0133476806 1.46 4 0.0044096507 1.35 5 0.0023245037 1.37 6 0.0008955966 1.41 7 0.0003471580 1.19 8 0.0001516496 1.40 9 0.0000502757 1.36 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.60 sec ---------------------------- Energy calculation finished, energy: -7.613942191E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 1.7731E-05 Target: 1.0000E-06 converged? no Max step 4.0305E-03 Target: 1.8000E-03 converged? no RMS step 1.5932E-04 Target: 1.2000E-03 converged? yes Max grad 3.0079E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0897E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.3457E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 26 is 2.331e-03 DFTD Energy: -0.2232448 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.06e-03 <<< >>> Purifying P... IDMP = 1.03e-04 <<< >>> Purifying P... IDMP = 2.20e-08 <<< >>> Purifying P... IDMP = 3.66e-15 <<< 1 0.3099297660 -757.1709814786 -757.1709814786 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709814786 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254610730 DISPERSION CONTRIBUTION TO ENERGY: -0.2232447828 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142336, -0.020880, 0.486925} ANGS QM DIPOLE MOMENT: {26.648872, 10.492449, -2.466628} (|D| = 28.746098) DEBYE MM DIPOLE MOMENT: {9.186102, 28.885553, -21.389097} (|D| = 37.097885) DEBYE TOT DIPOLE MOMENT: {35.834974, 39.378002, -23.855725} (|D| = 58.342677) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815998144 -761.3815998144 0.0009448364 2.71 2 -761.3816057832 -0.0000059688 0.0003937942 1.83 3 -761.3816065191 -0.0000007360 0.0001939298 1.99 4 -761.3816066702 -0.0000001511 0.0000564771 1.78 5 -761.3816066824 -0.0000000122 0.0000266129 2.02 6 -761.3816066846 -0.0000000022 0.0000133032 1.61 7 -761.3816066849 -0.0000000004 0.0000067887 1.40 8 -761.3816066851 -0.0000000002 0.0000027633 1.34 9 -761.3816066851 -0.0000000000 0.0000008788 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3816066851 Singlet state 1 energy: -761.44730258612231 Singlet state 1 weight: 0.33333333333333 0.97971412562196 X56 X57 -0.16539204546411 X57 X58 -0.07043222547322 X56 X58 0.05222213449247 X56 A57 B58 0.05222213449247 X56 B57 A58 -0.03168735389206 A56 B57 X58 -0.03168735389206 B56 A57 X58 Singlet state 2 energy: -761.39424107055993 Singlet state 2 weight: 0.33333333333333 0.66856743242475 X56 A57 B58 0.66856743242475 X56 B57 A58 -0.21442980581919 X56 X58 -0.11650573080526 A56 X57 B58 -0.11650573080526 B56 X57 A58 0.09944575948855 A56 B57 X58 0.09944575948855 B56 A57 X58 0.09224154302902 X57 X58 -0.06797384744500 X56 X57 Singlet state 3 energy: -761.30327639864799 Singlet state 3 weight: 0.33333333333333 -0.45464122493878 A56 B57 X58 -0.45464122493878 B56 A57 X58 -0.45285445974195 X56 X58 -0.41066446681454 A56 X57 B58 -0.41066446681454 B56 X57 A58 0.16376714965147 X57 X58 -0.08970500461775 X56 A57 B58 -0.08970500461775 X56 B57 A58 -0.03634952329974 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44730259 2 singlet -761.39424107 0.05306152 1.44387706 858.68959239 3 singlet -761.30327640 0.14402619 3.91915132 316.35476832 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1429 7.4856 -1.1966 22.4608 2 12.8819 3.6923 2.9238 13.7158 3 13.0685 3.6240 4.0857 14.1637 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3827 -1.1499 1.0907 2.8616 0.2897 1 -> 3 1.1854 0.5595 0.1619 1.3207 0.1675 2 -> 3 0.9734 0.4824 0.0779 1.0892 0.0719 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5515 -0.5525 -0.5526 H 0.2098 0.2077 0.2075 C -0.3255 -0.3254 -0.3256 H 0.2457 0.2457 0.2457 H 0.1972 0.1971 0.1967 C 0.6773 0.6200 0.6144 N -0.8565 -0.8679 -0.8112 N -0.6924 -0.6977 -0.6985 C 0.8448 0.7346 0.6340 O -0.8914 -0.9219 -0.9123 C 0.1451 0.1059 0.3210 C -0.0413 -0.3641 -0.5374 H 0.2190 0.2220 0.2249 C -0.2763 0.0581 0.0104 C -0.1728 -0.1840 -0.1759 H 0.2303 0.2304 0.2304 C -0.1617 -0.1782 -0.1661 H 0.2229 0.2204 0.2185 C -0.3602 -0.2537 -0.2671 H 0.2312 0.2309 0.2305 C -0.3534 -0.2743 -0.2659 H 0.2176 0.2173 0.2170 C 0.5191 0.5525 0.5761 O -0.9219 -0.8649 -0.8552 H 0.2181 0.2181 0.2181 H 0.2241 0.2216 0.2204 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1521 0.0742 -0.0693 0.1829 0.4203 1 -> 3 -0.1960 -0.0909 -0.0424 0.2201 0.2243 2 -> 3 -0.1299 -0.0609 -0.0113 0.1439 0.1517 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0113 -0.3752 0.0116 0.3755 -0.5074 1 -> 3 -0.1285 0.1604 0.0046 0.2056 0.0721 2 -> 3 -0.0710 0.1464 0.0012 0.1627 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6120 -2.0791 -0.9822 7.4655 1.8497 -0.6893 8.8297 1 -> 3 1.7614 -1.9759 -1.2942 3.7073 0.7661 0.8187 4.8665 2 -> 3 1.4380 -1.5439 -0.9857 3.1412 0.5460 0.8146 4.0313 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513662350 1.72 2 0.0224183707 1.50 3 0.0133233067 1.64 4 0.0043980564 1.39 5 0.0023254763 1.40 6 0.0008931650 1.32 7 0.0003462022 1.29 8 0.0001511265 1.13 9 0.0000500880 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.46 sec ---------------------------- Energy calculation finished, energy: -7.613942411E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 2.1947E-05 Target: 1.0000E-06 converged? no Max step 1.0194E-02 Target: 1.8000E-03 converged? no RMS step 3.2318E-04 Target: 1.2000E-03 converged? yes Max grad 5.2724E-04 Target: 4.5000E-04 converged? no RMS grad 1.3968E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.3061E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 27 is 7.235e-03 DFTD Energy: -0.2232778 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.03e-02 <<< >>> Purifying P... IDMP = 1.87e-04 <<< >>> Purifying P... IDMP = 7.27e-08 <<< >>> Purifying P... IDMP = 3.89e-14 <<< 1 0.3196457462 -757.1706585599 -757.1706585599 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1706585599 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8251381543 DISPERSION CONTRIBUTION TO ENERGY: -0.2232778378 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142335, -0.020884, 0.486925} ANGS QM DIPOLE MOMENT: {26.644037, 10.499212, -2.477324} (|D| = 28.745005) DEBYE MM DIPOLE MOMENT: {9.197010, 28.851776, -21.378634} (|D| = 37.068260) DEBYE TOT DIPOLE MOMENT: {35.841047, 39.350988, -23.855958} (|D| = 58.328275) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814064992 -761.3814064992 0.0028178735 2.81 2 -761.3814588361 -0.0000523369 0.0011914296 2.29 3 -761.3814652721 -0.0000064361 0.0006009142 1.92 4 -761.3814665793 -0.0000013072 0.0002174231 2.00 5 -761.3814667364 -0.0000001571 0.0000838687 1.69 6 -761.3814667578 -0.0000000214 0.0000455020 1.87 7 -761.3814667624 -0.0000000046 0.0000221164 1.98 8 -761.3814667637 -0.0000000014 0.0000088238 1.67 9 -761.3814667639 -0.0000000002 0.0000028784 1.57 10 -761.3814667640 -0.0000000001 0.0000007630 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3814667640 Singlet state 1 energy: -761.44715378368187 Singlet state 1 weight: 0.33333333333333 0.97970568699822 X56 X57 -0.16538724780438 X57 X58 -0.07008883622887 X56 X58 0.05275384871186 X56 A57 B58 0.05275384871186 X56 B57 A58 -0.03154367175525 A56 B57 X58 -0.03154367175525 B56 A57 X58 Singlet state 2 energy: -761.39425706552868 Singlet state 2 weight: 0.33333333333333 0.66877607859812 X56 A57 B58 0.66877607859812 X56 B57 A58 -0.21428073124991 X56 X58 -0.11615712165741 A56 X57 B58 -0.11615712165741 B56 X57 A58 0.09842282502877 A56 B57 X58 0.09842282502877 B56 A57 X58 0.09215959388291 X57 X58 -0.06861801558949 X56 X57 Singlet state 3 energy: -761.30298944283379 Singlet state 3 weight: 0.33333333333333 -0.45680007757485 A56 B57 X58 -0.45680007757485 B56 A57 X58 -0.45080169390849 X56 X58 -0.40968311714389 A56 X57 B58 -0.40968311714389 B56 X57 A58 0.16301307833164 X57 X58 -0.08921248639936 X56 A57 B58 -0.08921248639936 X56 B57 A58 -0.03568891862625 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44715378 2 singlet -761.39425707 0.05289672 1.43939270 861.36480222 3 singlet -761.30298944 0.14416434 3.92291066 316.05160404 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1482 7.4953 -1.1984 22.4691 2 12.8553 3.6954 2.9449 13.6962 3 13.0304 3.6235 4.1090 14.1352 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3772 -1.1453 1.0919 2.8558 0.2876 1 -> 3 1.1849 0.5608 0.1594 1.3205 0.1676 2 -> 3 0.9758 0.4846 0.0775 1.0922 0.0726 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2097 0.2076 0.2074 C -0.3255 -0.3254 -0.3256 H 0.2458 0.2458 0.2458 H 0.1973 0.1971 0.1968 C 0.6771 0.6198 0.6139 N -0.8563 -0.8679 -0.8110 N -0.6917 -0.6971 -0.6979 C 0.8451 0.7345 0.6332 O -0.8918 -0.9224 -0.9130 C 0.1455 0.1061 0.3212 C -0.0417 -0.3653 -0.5378 H 0.2191 0.2221 0.2250 C -0.2773 0.0574 0.0102 C -0.1740 -0.1850 -0.1770 H 0.2305 0.2306 0.2306 C -0.1613 -0.1777 -0.1657 H 0.2228 0.2204 0.2185 C -0.3602 -0.2533 -0.2666 H 0.2314 0.2310 0.2307 C -0.3533 -0.2739 -0.2655 H 0.2175 0.2173 0.2169 C 0.5192 0.5528 0.5763 O -0.9214 -0.8641 -0.8544 H 0.2182 0.2182 0.2182 H 0.2240 0.2215 0.2203 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1513 0.0737 -0.0692 0.1820 0.4175 1 -> 3 -0.1960 -0.0912 -0.0420 0.2203 0.2244 2 -> 3 -0.1304 -0.0612 -0.0113 0.1445 0.1525 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0110 -0.3739 0.0126 0.3743 -0.5063 1 -> 3 -0.1284 0.1610 0.0041 0.2060 0.0716 2 -> 3 -0.0713 0.1469 0.0008 0.1633 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.6016 -2.0829 -0.9875 7.4521 1.8424 -0.6849 8.8137 1 -> 3 1.7512 -1.9754 -1.2937 3.6904 0.7598 0.8213 4.8491 2 -> 3 1.4391 -1.5522 -0.9905 3.1447 0.5468 0.8179 4.0396 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512307892 1.54 2 0.0224108825 1.44 3 0.0133482783 1.39 4 0.0044000678 1.48 5 0.0022983854 1.36 6 0.0008888788 1.28 7 0.0003446577 1.21 8 0.0001505392 1.10 9 0.0000498381 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.02 sec ---------------------------- Energy calculation finished, energy: -7.613942571E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 1.5995E-05 Target: 1.0000E-06 converged? no Max step 3.1110E-02 Target: 1.8000E-03 converged? no RMS step 9.7128E-04 Target: 1.2000E-03 converged? yes Max grad 1.3729E-03 Target: 4.5000E-04 converged? no RMS grad 2.7679E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.0693E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 28 is 3.502e-03 DFTD Energy: -0.2232483 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.15e-02 <<< >>> Purifying P... IDMP = 2.37e-04 <<< >>> Purifying P... IDMP = 1.16e-07 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.3236592500 -757.1706947194 -757.1706947194 0.97 ------------------------------------------------------------------------ FINAL ENERGY: -757.1706947194 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8251743138 DISPERSION CONTRIBUTION TO ENERGY: -0.2232482651 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142335, -0.020886, 0.486926} ANGS QM DIPOLE MOMENT: {26.643860, 10.502940, -2.487093} (|D| = 28.747046) DEBYE MM DIPOLE MOMENT: {9.200339, 28.840392, -21.381129} (|D| = 37.061666) DEBYE TOT DIPOLE MOMENT: {35.844199, 39.343331, -23.868222} (|D| = 58.330064) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814431363 -761.3814431363 0.0012287856 2.52 2 -761.3814554829 -0.0000123466 0.0005570318 1.95 3 -761.3814569355 -0.0000014527 0.0002742693 1.73 4 -761.3814572300 -0.0000002944 0.0001064398 1.73 5 -761.3814572740 -0.0000000440 0.0000439869 1.66 6 -761.3814572823 -0.0000000083 0.0000219444 1.55 7 -761.3814572845 -0.0000000022 0.0000103147 1.46 8 -761.3814572853 -0.0000000007 0.0000041924 1.67 9 -761.3814572855 -0.0000000002 0.0000022209 1.38 10 -761.3814572855 -0.0000000001 0.0000011378 1.46 11 -761.3814572856 -0.0000000000 0.0000005911 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3814572857 Singlet state 1 energy: -761.44701832379974 Singlet state 1 weight: 0.33333333333333 0.97960511406966 X56 X57 -0.16595086986917 X57 X58 -0.07003813041622 X56 X58 0.05276485551886 X56 A57 B58 0.05276485551886 X56 B57 A58 -0.03148212294591 A56 B57 X58 -0.03148212294591 B56 A57 X58 Singlet state 2 energy: -761.39428583206154 Singlet state 2 weight: 0.33333333333333 0.66882719822787 X56 A57 B58 0.66882719822787 X56 B57 A58 -0.21409882680982 X56 X58 -0.11570718078750 A56 X57 B58 -0.11570718078750 B56 X57 A58 0.09874074830646 A56 B57 X58 0.09874074830646 B56 A57 X58 0.09228594222813 X57 X58 -0.06862638649394 X56 X57 Singlet state 3 energy: -761.30306770126867 Singlet state 3 weight: 0.33333333333333 -0.45766655053078 A56 B57 X58 -0.45766655053078 B56 A57 X58 -0.45037572521774 X56 X58 -0.40910531035728 A56 X57 B58 -0.40910531035728 B56 X57 A58 0.16307044513422 X57 X58 -0.08838888453868 X56 A57 B58 -0.08838888453868 X56 B57 A58 -0.03595682638655 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44701832 2 singlet -761.39428583 0.05273249 1.43492387 864.04737702 3 singlet -761.30306770 0.14395062 3.91709509 316.52083450 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1452 7.4942 -1.2007 22.4661 2 12.8469 3.6977 2.9496 13.6900 3 13.0322 3.6322 4.1173 14.1416 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3770 -1.1435 1.0929 2.8552 0.2866 1 -> 3 1.1831 0.5604 0.1609 1.3189 0.1669 2 -> 3 0.9791 0.4865 0.0780 1.0961 0.0731 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5524 -0.5525 H 0.2097 0.2076 0.2074 C -0.3254 -0.3253 -0.3255 H 0.2458 0.2458 0.2458 H 0.1972 0.1971 0.1967 C 0.6770 0.6195 0.6140 N -0.8559 -0.8674 -0.8108 N -0.6919 -0.6973 -0.6982 C 0.8450 0.7345 0.6339 O -0.8920 -0.9226 -0.9131 C 0.1453 0.1053 0.3209 C -0.0410 -0.3642 -0.5387 H 0.2190 0.2219 0.2249 C -0.2775 0.0569 0.0103 C -0.1745 -0.1856 -0.1777 H 0.2305 0.2306 0.2306 C -0.1610 -0.1772 -0.1653 H 0.2227 0.2203 0.2183 C -0.3603 -0.2530 -0.2661 H 0.2314 0.2311 0.2307 C -0.3528 -0.2736 -0.2651 H 0.2177 0.2174 0.2170 C 0.5192 0.5529 0.5764 O -0.9216 -0.8643 -0.8545 H 0.2183 0.2183 0.2183 H 0.2240 0.2215 0.2203 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1508 0.0733 -0.0690 0.1814 0.4158 1 -> 3 -0.1954 -0.0910 -0.0422 0.2197 0.2234 2 -> 3 -0.1304 -0.0613 -0.0115 0.1446 0.1528 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0106 -0.3736 0.0134 0.3739 -0.5069 1 -> 3 -0.1289 0.1613 0.0041 0.2066 0.0718 2 -> 3 -0.0718 0.1476 0.0007 0.1642 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5936 -2.0876 -0.9902 7.4465 1.8369 -0.6819 8.8058 1 -> 3 1.7489 -1.9749 -1.2938 3.6899 0.7577 0.8155 4.8464 2 -> 3 1.4400 -1.5547 -0.9927 3.1493 0.5461 0.8162 4.0446 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512354122 1.56 2 0.0223902704 1.45 3 0.0133063649 1.43 4 0.0043724877 1.35 5 0.0023131366 1.42 6 0.0008839498 1.27 7 0.0003431637 1.28 8 0.0001495682 1.13 9 0.0000495354 1.27 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.09 sec ---------------------------- Energy calculation finished, energy: -7.613942858E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 2.8767E-05 Target: 1.0000E-06 converged? no Max step 1.4661E-02 Target: 1.8000E-03 converged? no RMS step 4.5135E-04 Target: 1.2000E-03 converged? yes Max grad 3.1645E-04 Target: 4.5000E-04 converged? yes RMS grad 1.1370E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.9769E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 29 is 2.353e-03 **** resetting density **** DFTD Energy: -0.2232319 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.07e-14 <<< 1 0.3248048984 -757.1703159940 -757.1703159940 0.95 ------------------------------------------------------------------------ FINAL ENERGY: -757.1703159940 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8247955885 DISPERSION CONTRIBUTION TO ENERGY: -0.2232318999 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142334, -0.020888, 0.486927} ANGS QM DIPOLE MOMENT: {26.672593, 10.529031, -2.536543} (|D| = 28.787527) DEBYE MM DIPOLE MOMENT: {9.208363, 28.834548, -21.389406} (|D| = 37.063888) DEBYE TOT DIPOLE MOMENT: {35.880955, 39.363579, -23.925949} (|D| = 58.389942) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814208084 -761.3814208084 0.0007372125 2.78 2 -761.3814257093 -0.0000049009 0.0003581948 1.91 3 -761.3814262853 -0.0000005760 0.0001746857 2.05 4 -761.3814264030 -0.0000001177 0.0000697387 1.61 5 -761.3814264220 -0.0000000190 0.0000267724 1.82 6 -761.3814264255 -0.0000000035 0.0000136409 1.71 7 -761.3814264266 -0.0000000011 0.0000071555 1.43 8 -761.3814264270 -0.0000000004 0.0000042055 1.66 9 -761.3814264270 -0.0000000001 0.0000021336 1.51 10 -761.3814264271 -0.0000000001 0.0000010189 1.27 11 -761.3814264272 -0.0000000000 0.0000004632 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3814264273 Singlet state 1 energy: -761.44693503776341 Singlet state 1 weight: 0.33333333333333 0.97956485225980 X56 X57 -0.16627488493295 X57 X58 -0.06985175125838 X56 X58 0.05273481261951 X56 A57 B58 0.05273481261951 X56 B57 A58 -0.03148196072737 A56 B57 X58 -0.03148196072737 B56 A57 X58 Singlet state 2 energy: -761.39430580005501 Singlet state 2 weight: 0.33333333333333 0.66892171631004 X56 A57 B58 0.66892171631004 X56 B57 A58 -0.21385898452190 X56 X58 -0.11549088907788 A56 X57 B58 -0.11549088907788 B56 X57 A58 0.09866277349869 A56 B57 X58 0.09866277349869 B56 A57 X58 0.09225191076253 X57 X58 -0.06853041608428 X56 X57 Singlet state 3 energy: -761.30303844403716 Singlet state 3 weight: 0.33333333333333 -0.45854346762098 A56 B57 X58 -0.45854346762098 B56 A57 X58 -0.44974208728233 X56 X58 -0.40859731117587 A56 X57 B58 -0.40859731117587 B56 X57 A58 0.16298663203043 X57 X58 -0.08788525937221 X56 A57 B58 -0.08788525937221 X56 B57 A58 -0.03594476707983 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44693504 2 singlet -761.39430580 0.05262924 1.43211419 865.74256352 3 singlet -761.30303844 0.14389659 3.91562489 316.63967847 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1508 7.4972 -1.2105 22.4728 2 12.8332 3.6960 2.9537 13.6775 3 13.0260 3.6347 4.1199 14.1372 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3742 -1.1412 1.0928 2.8519 0.2854 1 -> 3 1.1818 0.5601 0.1611 1.3177 0.1666 2 -> 3 0.9815 0.4880 0.0785 1.0989 0.0735 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2097 0.2075 0.2073 C -0.3253 -0.3252 -0.3254 H 0.2457 0.2457 0.2457 H 0.1972 0.1971 0.1967 C 0.6771 0.6195 0.6140 N -0.8558 -0.8672 -0.8108 N -0.6921 -0.6974 -0.6984 C 0.8450 0.7345 0.6342 O -0.8919 -0.9226 -0.9130 C 0.1453 0.1049 0.3208 C -0.0406 -0.3641 -0.5391 H 0.2189 0.2218 0.2247 C -0.2778 0.0568 0.0103 C -0.1749 -0.1859 -0.1781 H 0.2305 0.2306 0.2306 C -0.1608 -0.1769 -0.1650 H 0.2226 0.2201 0.2182 C -0.3605 -0.2528 -0.2659 H 0.2314 0.2310 0.2307 C -0.3525 -0.2734 -0.2649 H 0.2178 0.2175 0.2171 C 0.5192 0.5531 0.5765 O -0.9215 -0.8641 -0.8544 H 0.2184 0.2184 0.2183 H 0.2239 0.2214 0.2203 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1504 0.0730 -0.0689 0.1808 0.4141 1 -> 3 -0.1951 -0.0910 -0.0422 0.2194 0.2229 2 -> 3 -0.1306 -0.0614 -0.0116 0.1448 0.1532 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0102 -0.3730 0.0138 0.3734 -0.5065 1 -> 3 -0.1293 0.1617 0.0041 0.2070 0.0719 2 -> 3 -0.0722 0.1482 0.0006 0.1648 0.0036 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5866 -2.0888 -0.9912 7.4380 1.8326 -0.6793 8.7950 1 -> 3 1.7452 -1.9738 -1.2935 3.6845 0.7557 0.8121 4.8395 2 -> 3 1.4409 -1.5587 -0.9956 3.1534 0.5462 0.8160 4.0504 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512214906 1.55 2 0.0224023361 1.45 3 0.0133081456 1.39 4 0.0043660679 1.35 5 0.0023144753 1.29 6 0.0008818838 1.25 7 0.0003425942 1.18 8 0.0001492113 1.11 9 0.0000494227 1.12 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.52 sec ---------------------------- Energy calculation finished, energy: -7.613943058E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 1.9968E-05 Target: 1.0000E-06 converged? no Max step 9.9467E-03 Target: 1.8000E-03 converged? no RMS step 2.9575E-04 Target: 1.2000E-03 converged? yes Max grad 1.9101E-04 Target: 4.5000E-04 converged? yes RMS grad 9.1618E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.5616E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 30 is 3.212e-03 DFTD Energy: -0.2232157 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.25e-03 <<< >>> Purifying P... IDMP = 2.61e-06 <<< >>> Purifying P... IDMP = 3.22e-15 <<< 1 0.3265720847 -757.1704927631 -757.1704927631 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704927631 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249723576 DISPERSION CONTRIBUTION TO ENERGY: -0.2232156705 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142333, -0.020891, 0.486928} ANGS QM DIPOLE MOMENT: {26.669440, 10.535569, -2.553275} (|D| = 28.788478) DEBYE MM DIPOLE MOMENT: {9.216340, 28.827150, -21.399774} (|D| = 37.066100) DEBYE TOT DIPOLE MOMENT: {35.885780, 39.362719, -23.953048} (|D| = 58.403436) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813762202 -761.3813762202 0.0010951025 2.48 2 -761.3813852963 -0.0000090761 0.0005099609 2.02 3 -761.3813863844 -0.0000010882 0.0002509324 2.08 4 -761.3813866018 -0.0000002174 0.0000876061 1.71 5 -761.3813866281 -0.0000000263 0.0000332167 1.64 6 -761.3813866323 -0.0000000042 0.0000173774 1.73 7 -761.3813866334 -0.0000000011 0.0000091228 1.47 8 -761.3813866338 -0.0000000004 0.0000040221 1.60 9 -761.3813866338 -0.0000000001 0.0000021105 1.33 10 -761.3813866340 -0.0000000001 0.0000011185 1.26 11 -761.3813866340 -0.0000000000 0.0000005787 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3813866340 Singlet state 1 energy: -761.44686170400666 Singlet state 1 weight: 0.33333333333333 0.97954087294061 X56 X57 -0.16652678657147 X57 X58 -0.06962785193942 X56 X58 0.05270683585337 X56 A57 B58 0.05270683585337 X56 B57 A58 -0.03150954155264 A56 B57 X58 -0.03150954155264 B56 A57 X58 Singlet state 2 energy: -761.39431937640131 Singlet state 2 weight: 0.33333333333333 0.66902532017699 X56 A57 B58 0.66902532017699 X56 B57 A58 -0.21359564666447 X56 X58 -0.11537812945185 A56 X57 B58 -0.11537812945185 B56 X57 A58 0.09845460645710 A56 B57 X58 0.09845460645710 B56 A57 X58 0.09216926045527 X57 X58 -0.06841874377982 X56 X57 Singlet state 3 energy: -761.30297882164439 Singlet state 3 weight: 0.33333333333333 -0.45942558415237 A56 B57 X58 -0.45942558415237 B56 A57 X58 -0.44906977433737 X56 X58 -0.40808191072156 A56 X57 B58 -0.40808191072156 B56 X57 A58 0.16288743680588 X57 X58 -0.08750544297713 X56 A57 B58 -0.08750544297713 X56 B57 A58 -0.03583558486104 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44686170 2 singlet -761.39431938 0.05254233 1.42974924 867.17458565 3 singlet -761.30297882 0.14388288 3.91525179 316.66985274 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1580 7.5032 -1.2245 22.4824 2 12.8164 3.6950 2.9568 13.6622 3 13.0154 3.6375 4.1206 14.1283 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3707 -1.1387 1.0927 2.8479 0.2841 1 -> 3 1.1807 0.5601 0.1608 1.3167 0.1663 2 -> 3 0.9838 0.4894 0.0787 1.1016 0.0739 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5512 -0.5522 -0.5524 H 0.2096 0.2075 0.2073 C -0.3253 -0.3252 -0.3254 H 0.2457 0.2457 0.2457 H 0.1973 0.1971 0.1968 C 0.6771 0.6194 0.6140 N -0.8557 -0.8671 -0.8107 N -0.6921 -0.6975 -0.6984 C 0.8452 0.7345 0.6343 O -0.8918 -0.9226 -0.9131 C 0.1455 0.1047 0.3206 C -0.0404 -0.3643 -0.5392 H 0.2188 0.2217 0.2246 C -0.2781 0.0567 0.0103 C -0.1755 -0.1864 -0.1787 H 0.2306 0.2307 0.2307 C -0.1605 -0.1765 -0.1646 H 0.2224 0.2199 0.2180 C -0.3608 -0.2525 -0.2657 H 0.2313 0.2309 0.2306 C -0.3523 -0.2732 -0.2647 H 0.2178 0.2176 0.2172 C 0.5192 0.5533 0.5766 O -0.9214 -0.8638 -0.8541 H 0.2184 0.2184 0.2184 H 0.2238 0.2213 0.2202 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1499 0.0728 -0.0688 0.1803 0.4124 1 -> 3 -0.1949 -0.0910 -0.0421 0.2191 0.2225 2 -> 3 -0.1309 -0.0615 -0.0116 0.1451 0.1536 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0100 -0.3724 0.0141 0.3728 -0.5058 1 -> 3 -0.1295 0.1620 0.0041 0.2074 0.0718 2 -> 3 -0.0725 0.1486 0.0005 0.1653 0.0037 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5796 -2.0905 -0.9926 7.4289 1.8281 -0.6758 8.7839 1 -> 3 1.7410 -1.9733 -1.2931 3.6768 0.7533 0.8105 4.8312 2 -> 3 1.4423 -1.5641 -0.9988 3.1573 0.5466 0.8170 4.0570 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511995667 1.55 2 0.0224240490 1.48 3 0.0133242137 1.67 4 0.0043661008 1.44 5 0.0023120550 1.35 6 0.0008807602 1.31 7 0.0003423485 1.51 8 0.0001490786 1.11 9 0.0000493754 1.13 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.16 sec ---------------------------- Energy calculation finished, energy: -7.613943194E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 1.3576E-05 Target: 1.0000E-06 converged? no Max step 1.4425E-02 Target: 1.8000E-03 converged? no RMS step 4.1360E-04 Target: 1.2000E-03 converged? yes Max grad 4.2427E-04 Target: 4.5000E-04 converged? yes RMS grad 1.1089E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.3684E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 31 is 4.660e-03 DFTD Energy: -0.2232017 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.92e-03 <<< >>> Purifying P... IDMP = 1.48e-05 <<< >>> Purifying P... IDMP = 4.56e-10 <<< >>> Purifying P... IDMP = 1.67e-15 <<< 1 0.3300127985 -757.1705644536 -757.1705644536 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705644536 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250440480 DISPERSION CONTRIBUTION TO ENERGY: -0.2232016907 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142333, -0.020895, 0.486929} ANGS QM DIPOLE MOMENT: {26.660749, 10.543452, -2.572394} (|D| = 28.785015) DEBYE MM DIPOLE MOMENT: {9.231487, 28.831684, -21.394955} (|D| = 37.070615) DEBYE TOT DIPOLE MOMENT: {35.892236, 39.375136, -23.967349} (|D| = 58.421638) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813442141 -761.3813442141 0.0016969609 2.65 2 -761.3813642180 -0.0000200039 0.0007643183 2.15 3 -761.3813666875 -0.0000024694 0.0003748212 2.07 4 -761.3813671867 -0.0000004992 0.0001221082 1.74 5 -761.3813672359 -0.0000000492 0.0000431087 1.64 6 -761.3813672428 -0.0000000069 0.0000225711 1.55 7 -761.3813672443 -0.0000000016 0.0000124386 1.99 8 -761.3813672448 -0.0000000005 0.0000052553 1.64 9 -761.3813672449 -0.0000000001 0.0000015909 1.43 10 -761.3813672449 -0.0000000000 0.0000006849 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3813672451 Singlet state 1 energy: -761.44679605591148 Singlet state 1 weight: 0.33333333333333 0.97951456321059 X56 X57 -0.16665215428517 X57 X58 -0.06957295630559 X56 X58 0.05280711096488 X56 A57 B58 0.05280711096488 X56 B57 A58 -0.03146499518387 A56 B57 X58 -0.03146499518387 B56 A57 X58 Singlet state 2 energy: -761.39433902907831 Singlet state 2 weight: 0.33333333333333 0.66906580457419 X56 A57 B58 0.66906580457419 X56 B57 A58 -0.21354666947108 X56 X58 -0.11522589179561 A56 X57 B58 -0.11522589179561 B56 X57 A58 0.09835371478644 A56 B57 X58 0.09835371478644 B56 A57 X58 0.09219412575216 X57 X58 -0.06854956403083 X56 X57 Singlet state 3 energy: -761.30296665018795 Singlet state 3 weight: 0.33333333333333 -0.46000966978421 A56 B57 X58 -0.46000966978421 B56 A57 X58 -0.44876927691499 X56 X58 -0.40765700279584 A56 X57 B58 -0.40765700279584 B56 X57 A58 0.16282442117439 X57 X58 -0.08725356458130 X56 A57 B58 -0.08725356458130 X56 B57 A58 -0.03580109572629 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44679606 2 singlet -761.39433903 0.05245703 1.42742809 868.58470487 3 singlet -761.30296665 0.14382941 3.91379661 316.78759250 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1491 7.5037 -1.2340 22.4747 2 12.8065 3.6982 2.9533 13.6531 3 13.0045 3.6418 4.1202 14.1193 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3692 -1.1374 1.0941 2.8467 0.2834 1 -> 3 1.1801 0.5604 0.1603 1.3162 0.1661 2 -> 3 0.9853 0.4905 0.0783 1.1034 0.0742 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5511 -0.5521 -0.5523 H 0.2096 0.2074 0.2073 C -0.3253 -0.3252 -0.3254 H 0.2457 0.2457 0.2457 H 0.1973 0.1971 0.1968 C 0.6772 0.6195 0.6142 N -0.8557 -0.8671 -0.8108 N -0.6924 -0.6978 -0.6987 C 0.8454 0.7347 0.6345 O -0.8919 -0.9228 -0.9132 C 0.1456 0.1046 0.3207 C -0.0402 -0.3642 -0.5397 H 0.2188 0.2217 0.2246 C -0.2788 0.0562 0.0100 C -0.1764 -0.1872 -0.1796 H 0.2306 0.2307 0.2307 C -0.1596 -0.1756 -0.1638 H 0.2222 0.2198 0.2178 C -0.3607 -0.2523 -0.2653 H 0.2312 0.2309 0.2306 C -0.3521 -0.2732 -0.2647 H 0.2178 0.2176 0.2172 C 0.5193 0.5534 0.5767 O -0.9211 -0.8635 -0.8539 H 0.2185 0.2185 0.2184 H 0.2238 0.2213 0.2201 H 0.2023 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1496 0.0726 -0.0688 0.1799 0.4115 1 -> 3 -0.1947 -0.0910 -0.0420 0.2189 0.2222 2 -> 3 -0.1310 -0.0617 -0.0116 0.1452 0.1539 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0100 -0.3723 0.0145 0.3728 -0.5057 1 -> 3 -0.1296 0.1623 0.0041 0.2078 0.0716 2 -> 3 -0.0728 0.1491 0.0004 0.1659 0.0037 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5739 -2.0938 -0.9947 7.4231 1.8237 -0.6734 8.7766 1 -> 3 1.7384 -1.9750 -1.2928 3.6702 0.7511 0.8119 4.8257 2 -> 3 1.4424 -1.5674 -0.9997 3.1555 0.5460 0.8188 4.0574 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511811555 1.56 2 0.0224170326 1.52 3 0.0133095478 1.47 4 0.0043550172 1.47 5 0.0023112186 1.63 6 0.0008779313 1.33 7 0.0003411230 1.29 8 0.0001484026 1.21 9 0.0000491313 1.17 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.08 sec ---------------------------- Energy calculation finished, energy: -7.613943390E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 1.9653E-05 Target: 1.0000E-06 converged? no Max step 2.2645E-02 Target: 1.8000E-03 converged? no RMS step 6.2233E-04 Target: 1.2000E-03 converged? yes Max grad 8.7775E-04 Target: 4.5000E-04 converged? no RMS grad 1.7524E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.6347E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 32 is 3.567e-03 DFTD Energy: -0.2231911 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.14e-03 <<< >>> Purifying P... IDMP = 3.11e-05 <<< >>> Purifying P... IDMP = 2.00e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3316201298 -757.1707291627 -757.1707291627 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1707291627 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8252087571 DISPERSION CONTRIBUTION TO ENERGY: -0.2231910812 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142333, -0.020897, 0.486930} ANGS QM DIPOLE MOMENT: {26.654819, 10.550592, -2.590648} (|D| = 28.783778) DEBYE MM DIPOLE MOMENT: {9.235512, 28.825873, -21.395269} (|D| = 37.067279) DEBYE TOT DIPOLE MOMENT: {35.890332, 39.376465, -23.985917} (|D| = 58.428984) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813587218 -761.3813587218 0.0013300300 2.72 2 -761.3813716656 -0.0000129438 0.0005752478 2.12 3 -761.3813732630 -0.0000015973 0.0002853613 2.11 4 -761.3813735874 -0.0000003245 0.0000856396 1.98 5 -761.3813736159 -0.0000000284 0.0000296994 2.40 6 -761.3813736200 -0.0000000041 0.0000146469 2.26 7 -761.3813736207 -0.0000000007 0.0000079013 1.60 8 -761.3813736210 -0.0000000002 0.0000038167 1.49 9 -761.3813736210 -0.0000000001 0.0000013534 1.81 10 -761.3813736211 -0.0000000000 0.0000004798 1.61 Canonicalizing Orbitals... State Averaged Energy: -761.3813736210 Singlet state 1 energy: -761.44682988935688 Singlet state 1 weight: 0.33333333333333 0.97954055455862 X56 X57 -0.16653201713194 X57 X58 -0.06951400990400 X56 X58 0.05282643307431 X56 A57 B58 0.05282643307431 X56 B57 A58 -0.03150344043060 A56 B57 X58 -0.03150344043060 B56 A57 X58 Singlet state 2 energy: -761.39435385121124 Singlet state 2 weight: 0.33333333333333 0.66908444827802 X56 A57 B58 0.66908444827802 X56 B57 A58 -0.21352296015612 X56 X58 -0.11537211955636 A56 X57 B58 -0.11537211955636 B56 X57 A58 0.09811635599623 A56 B57 X58 0.09811635599623 B56 A57 X58 0.09212025501423 X57 X58 -0.06854717847927 X56 X57 Singlet state 3 energy: -761.30293712239302 Singlet state 3 weight: 0.33333333333333 -0.46008501834796 A56 B57 X58 -0.46008501834796 B56 A57 X58 -0.44874588434898 X56 X58 -0.40755450002364 A56 X57 B58 -0.40755450002364 B56 X57 A58 0.16280893929071 X57 X58 -0.08744420823024 X56 A57 B58 -0.08744420823024 X56 B57 A58 -0.03563161889864 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44682989 2 singlet -761.39435385 0.05247604 1.42794541 868.27002914 3 singlet -761.30293712 0.14389277 3.91552076 316.64809935 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1476 7.5081 -1.2464 22.4755 2 12.7991 3.7008 2.9484 13.6457 3 12.9926 3.6430 4.1152 14.1072 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3677 -1.1367 1.0951 2.8456 0.2833 1 -> 3 1.1803 0.5609 0.1592 1.3164 0.1662 2 -> 3 0.9852 0.4908 0.0778 1.1034 0.0742 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5520 H 0.2095 0.2074 0.2072 C -0.3254 -0.3253 -0.3255 H 0.2457 0.2457 0.2457 H 0.1973 0.1971 0.1968 C 0.6772 0.6195 0.6141 N -0.8557 -0.8671 -0.8106 N -0.6923 -0.6977 -0.6986 C 0.8458 0.7349 0.6344 O -0.8919 -0.9228 -0.9133 C 0.1456 0.1047 0.3206 C -0.0404 -0.3648 -0.5395 H 0.2189 0.2218 0.2247 C -0.2792 0.0560 0.0097 C -0.1773 -0.1880 -0.1804 H 0.2307 0.2308 0.2308 C -0.1590 -0.1751 -0.1633 H 0.2221 0.2197 0.2178 C -0.3605 -0.2519 -0.2650 H 0.2312 0.2308 0.2305 C -0.3521 -0.2732 -0.2647 H 0.2178 0.2175 0.2171 C 0.5194 0.5535 0.5768 O -0.9208 -0.8632 -0.8535 H 0.2184 0.2184 0.2184 H 0.2237 0.2212 0.2200 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1495 0.0726 -0.0689 0.1799 0.4114 1 -> 3 -0.1948 -0.0911 -0.0418 0.2191 0.2223 2 -> 3 -0.1311 -0.0618 -0.0115 0.1454 0.1541 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0103 -0.3725 0.0147 0.3729 -0.5052 1 -> 3 -0.1295 0.1626 0.0040 0.2079 0.0712 2 -> 3 -0.0728 0.1492 0.0004 0.1660 0.0036 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5730 -2.0977 -0.9968 7.4232 1.8223 -0.6702 8.7769 1 -> 3 1.7366 -1.9772 -1.2924 3.6634 0.7496 0.8154 4.8211 2 -> 3 1.4427 -1.5707 -1.0000 3.1532 0.5461 0.8214 4.0576 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511665177 1.67 2 0.0224281332 1.69 3 0.0133249537 1.53 4 0.0043606790 1.66 5 0.0023054132 1.42 6 0.0008782671 1.31 7 0.0003410796 1.34 8 0.0001484610 1.23 9 0.0000491200 1.18 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 79.37 sec ---------------------------- Energy calculation finished, energy: -7.613943539E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 1.4822E-05 Target: 1.0000E-06 converged? no Max step 1.8187E-02 Target: 1.8000E-03 converged? no RMS step 4.9340E-04 Target: 1.2000E-03 converged? yes Max grad 2.6138E-04 Target: 4.5000E-04 converged? yes RMS grad 9.9875E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.1064E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 33 is 1.494e-03 DFTD Energy: -0.2231914 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.48e-03 <<< >>> Purifying P... IDMP = 3.81e-05 <<< >>> Purifying P... IDMP = 3.00e-09 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3319144075 -757.1707060720 -757.1707060720 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1707060720 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8251856664 DISPERSION CONTRIBUTION TO ENERGY: -0.2231914146 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142333, -0.020898, 0.486929} ANGS QM DIPOLE MOMENT: {26.652169, 10.552785, -2.593558} (|D| = 28.782389) DEBYE MM DIPOLE MOMENT: {9.238013, 28.830172, -21.384467} (|D| = 37.065012) DEBYE TOT DIPOLE MOMENT: {35.890182, 39.382957, -23.978024} (|D| = 58.430028) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814203929 -761.3814203929 0.0005141296 2.86 2 -761.3814234954 -0.0000031024 0.0002151517 2.05 3 -761.3814238790 -0.0000003836 0.0001015383 2.07 4 -761.3814239593 -0.0000000803 0.0000298954 1.91 5 -761.3814239689 -0.0000000096 0.0000101903 2.22 6 -761.3814239709 -0.0000000020 0.0000057735 1.52 7 -761.3814239714 -0.0000000005 0.0000038009 1.44 8 -761.3814239716 -0.0000000002 0.0000024280 1.44 9 -761.3814239717 -0.0000000001 0.0000013161 1.40 10 -761.3814239718 -0.0000000001 0.0000005444 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3814239716 Singlet state 1 energy: -761.44688949020383 Singlet state 1 weight: 0.33333333333333 0.97954850990190 X56 X57 -0.16634589683333 X57 X58 -0.06970689886896 X56 X58 0.05292277518286 X56 A57 B58 0.05292277518286 X56 B57 A58 -0.03149101812308 A56 B57 X58 -0.03149101812308 B56 A57 X58 Singlet state 2 energy: -761.39436491399033 Singlet state 2 weight: 0.33333333333333 0.66899565677066 X56 A57 B58 0.66899565677066 X56 B57 A58 -0.21371884243838 X56 X58 -0.11550406031533 A56 X57 B58 -0.11550406031533 B56 X57 A58 0.09825349437328 A56 B57 X58 0.09825349437328 B56 A57 X58 0.09219684896054 X57 X58 -0.06872951084334 X56 X57 Singlet state 3 energy: -761.30301751051616 Singlet state 3 weight: 0.33333333333333 -0.45948814249636 A56 B57 X58 -0.45948814249636 B56 A57 X58 -0.44938179556202 X56 X58 -0.40777129515188 A56 X57 B58 -0.40777129515188 B56 X57 A58 0.16298639598218 X57 X58 -0.08776317464665 X56 A57 B58 -0.08776317464665 X56 B57 A58 -0.03568084086578 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44688949 2 singlet -761.39436491 0.05252458 1.42926620 867.46765904 3 singlet -761.30301751 0.14387198 3.91495511 316.69385011 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1360 7.5051 -1.2439 22.4635 2 12.8076 3.7050 2.9408 13.6532 3 12.9923 3.6435 4.1122 14.1062 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3705 -1.1385 1.0967 2.8493 0.2843 1 -> 3 1.1810 0.5613 0.1589 1.3172 0.1664 2 -> 3 0.9839 0.4901 0.0771 1.1019 0.0739 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5518 -0.5520 H 0.2096 0.2074 0.2072 C -0.3255 -0.3254 -0.3256 H 0.2458 0.2458 0.2458 H 0.1973 0.1971 0.1968 C 0.6772 0.6196 0.6141 N -0.8558 -0.8672 -0.8106 N -0.6922 -0.6976 -0.6985 C 0.8458 0.7350 0.6344 O -0.8921 -0.9229 -0.9134 C 0.1454 0.1049 0.3207 C -0.0408 -0.3648 -0.5396 H 0.2190 0.2220 0.2248 C -0.2792 0.0558 0.0095 C -0.1776 -0.1885 -0.1808 H 0.2307 0.2308 0.2308 C -0.1587 -0.1749 -0.1631 H 0.2222 0.2198 0.2178 C -0.3601 -0.2518 -0.2648 H 0.2312 0.2308 0.2305 C -0.3522 -0.2733 -0.2647 H 0.2177 0.2174 0.2170 C 0.5195 0.5534 0.5768 O -0.9207 -0.8632 -0.8535 H 0.2184 0.2184 0.2184 H 0.2237 0.2212 0.2200 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1498 0.0728 -0.0691 0.1803 0.4127 1 -> 3 -0.1948 -0.0912 -0.0418 0.2191 0.2225 2 -> 3 -0.1309 -0.0617 -0.0114 0.1452 0.1539 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0108 -0.3732 0.0148 0.3736 -0.5056 1 -> 3 -0.1293 0.1624 0.0040 0.2076 0.0710 2 -> 3 -0.0726 0.1491 0.0004 0.1658 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5777 -2.1013 -0.9981 7.4313 1.8244 -0.6703 8.7872 1 -> 3 1.7394 -1.9798 -1.2926 3.6659 0.7505 0.8191 4.8258 2 -> 3 1.4422 -1.5691 -0.9976 3.1489 0.5456 0.8228 4.0531 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511757392 1.64 2 0.0224045987 1.45 3 0.0133043266 1.45 4 0.0043550994 1.56 5 0.0023065237 1.32 6 0.0008777036 1.46 7 0.0003406436 1.29 8 0.0001482600 1.16 9 0.0000490425 1.46 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.05 sec ---------------------------- Energy calculation finished, energy: -7.613943649E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.1063E-05 Target: 1.0000E-06 converged? no Max step 7.8235E-03 Target: 1.8000E-03 converged? no RMS step 2.3101E-04 Target: 1.2000E-03 converged? yes Max grad 1.9821E-04 Target: 4.5000E-04 converged? yes RMS grad 7.4376E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.3657E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 34 is 2.024e-03 DFTD Energy: -0.2231983 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.17e-03 <<< >>> Purifying P... IDMP = 4.87e-05 <<< >>> Purifying P... IDMP = 4.99e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3317979560 -757.1707309758 -757.1707309758 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1707309758 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8252105702 DISPERSION CONTRIBUTION TO ENERGY: -0.2231982958 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142333, -0.020898, 0.486927} ANGS QM DIPOLE MOMENT: {26.646093, 10.554140, -2.594310} (|D| = 28.777328) DEBYE MM DIPOLE MOMENT: {9.248723, 28.832403, -21.364146} (|D| = 37.057699) DEBYE TOT DIPOLE MOMENT: {35.894815, 39.386543, -23.958456} (|D| = 58.427264) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814518442 -761.3814518442 0.0006617956 2.61 2 -761.3814569698 -0.0000051256 0.0002839575 1.99 3 -761.3814575977 -0.0000006279 0.0001361321 1.93 4 -761.3814577266 -0.0000001289 0.0000394652 1.98 5 -761.3814577401 -0.0000000135 0.0000128567 1.56 6 -761.3814577423 -0.0000000022 0.0000043940 1.50 7 -761.3814577428 -0.0000000005 0.0000029186 1.54 8 -761.3814577429 -0.0000000002 0.0000019755 1.49 9 -761.3814577430 -0.0000000001 0.0000012237 1.38 10 -761.3814577431 -0.0000000000 0.0000006214 1.28 Canonicalizing Orbitals... State Averaged Energy: -761.3814577427 Singlet state 1 energy: -761.44695020169661 Singlet state 1 weight: 0.33333333333333 0.97957117970709 X56 X57 -0.16604979897554 X57 X58 -0.06990112934688 X56 X58 0.05310511466199 X56 A57 B58 0.05310511466199 X56 B57 A58 -0.03142293687961 A56 B57 X58 -0.03142293687961 B56 A57 X58 Singlet state 2 energy: -761.39437499292592 Singlet state 2 weight: 0.33333333333333 0.66892288375525 X56 A57 B58 0.66892288375525 X56 B57 A58 -0.21399640434295 X56 X58 -0.11555077125017 A56 X57 B58 -0.11555077125017 B56 X57 A58 0.09824265485974 A56 B57 X58 0.09824265485974 B56 A57 X58 0.09227775417919 X57 X58 -0.06904713063014 X56 X57 Singlet state 3 energy: -761.30304803361867 Singlet state 3 weight: 0.33333333333333 -0.45902812389664 A56 B57 X58 -0.45902812389664 B56 A57 X58 -0.44985977261014 X56 X58 -0.40795218225540 A56 X57 B58 -0.40795218225540 B56 X57 A58 0.16300539074485 X57 X58 -0.08809482696712 X56 A57 B58 -0.08809482696712 X56 B57 A58 -0.03564305582446 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44695020 2 singlet -761.39437499 0.05257521 1.43064398 866.63224427 3 singlet -761.30304803 0.14390217 3.91577658 316.62741277 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1196 7.4990 -1.2402 22.4457 2 12.8157 3.7082 2.9337 13.6602 3 12.9868 3.6408 4.1109 14.1001 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3731 -1.1404 1.0987 2.8529 0.2853 1 -> 3 1.1818 0.5620 0.1582 1.3182 0.1667 2 -> 3 0.9824 0.4895 0.0763 1.1003 0.0737 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5518 -0.5520 H 0.2096 0.2074 0.2072 C -0.3255 -0.3254 -0.3256 H 0.2458 0.2458 0.2459 H 0.1973 0.1971 0.1968 C 0.6773 0.6199 0.6143 N -0.8558 -0.8673 -0.8106 N -0.6923 -0.6977 -0.6986 C 0.8459 0.7352 0.6343 O -0.8922 -0.9229 -0.9135 C 0.1452 0.1052 0.3209 C -0.0412 -0.3649 -0.5397 H 0.2191 0.2221 0.2250 C -0.2794 0.0554 0.0091 C -0.1781 -0.1891 -0.1813 H 0.2308 0.2309 0.2309 C -0.1581 -0.1746 -0.1628 H 0.2222 0.2198 0.2179 C -0.3597 -0.2517 -0.2646 H 0.2312 0.2308 0.2305 C -0.3522 -0.2735 -0.2648 H 0.2176 0.2174 0.2170 C 0.5197 0.5534 0.5769 O -0.9206 -0.8633 -0.8534 H 0.2183 0.2182 0.2182 H 0.2237 0.2213 0.2201 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1501 0.0730 -0.0693 0.1807 0.4142 1 -> 3 -0.1950 -0.0913 -0.0417 0.2194 0.2229 2 -> 3 -0.1309 -0.0617 -0.0113 0.1451 0.1537 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0114 -0.3739 0.0148 0.3744 -0.5058 1 -> 3 -0.1292 0.1625 0.0041 0.2076 0.0708 2 -> 3 -0.0725 0.1491 0.0004 0.1658 0.0031 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5828 -2.1054 -0.9994 7.4397 1.8266 -0.6703 8.7979 1 -> 3 1.7410 -1.9826 -1.2932 3.6655 0.7508 0.8235 4.8282 2 -> 3 1.4402 -1.5673 -0.9953 3.1415 0.5447 0.8241 4.0455 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511725145 1.75 2 0.0223740170 1.65 3 0.0132776916 1.42 4 0.0043472029 1.39 5 0.0023033631 1.44 6 0.0008760660 1.39 7 0.0003395773 1.34 8 0.0001477416 1.15 9 0.0000488440 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.52 sec ---------------------------- Energy calculation finished, energy: -7.613943750E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.0079E-05 Target: 1.0000E-06 converged? no Max step 1.1220E-02 Target: 1.8000E-03 converged? no RMS step 3.2466E-04 Target: 1.2000E-03 converged? yes Max grad 3.5402E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0473E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.1500E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 35 is 2.426e-03 DFTD Energy: -0.2231931 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.88e-03 <<< >>> Purifying P... IDMP = 6.40e-05 <<< >>> Purifying P... IDMP = 8.70e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3305310775 -757.1707825007 -757.1707825007 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1707825007 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8252620951 DISPERSION CONTRIBUTION TO ENERGY: -0.2231931209 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020900, 0.486927} ANGS QM DIPOLE MOMENT: {26.644718, 10.557805, -2.597953} (|D| = 28.777727) DEBYE MM DIPOLE MOMENT: {9.262370, 28.833291, -21.356921} (|D| = 37.057634) DEBYE TOT DIPOLE MOMENT: {35.907087, 39.391096, -23.954873} (|D| = 58.436404) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814935503 -761.3814935503 0.0007893432 2.56 2 -761.3814989622 -0.0000054120 0.0003299455 1.96 3 -761.3814996210 -0.0000006588 0.0001581464 1.82 4 -761.3814997539 -0.0000001329 0.0000551340 1.74 5 -761.3814997713 -0.0000000174 0.0000174706 1.61 6 -761.3814997736 -0.0000000023 0.0000070960 1.67 7 -761.3814997742 -0.0000000006 0.0000037014 2.00 8 -761.3814997744 -0.0000000002 0.0000024157 1.55 9 -761.3814997745 -0.0000000001 0.0000013591 1.38 10 -761.3814997746 -0.0000000001 0.0000006737 1.38 Canonicalizing Orbitals... State Averaged Energy: -761.3814997745 Singlet state 1 energy: -761.44695674825334 Singlet state 1 weight: 0.33333333333333 0.97953709483382 X56 X57 -0.16606646561267 X57 X58 -0.07007727043883 X56 X58 0.05326306679800 X56 A57 B58 0.05326306679800 X56 B57 A58 -0.03140114928770 A56 B57 X58 -0.03140114928770 B56 A57 X58 Singlet state 2 energy: -761.39438991572479 Singlet state 2 weight: 0.33333333333333 0.66885278606221 X56 A57 B58 0.66885278606221 X56 B57 A58 -0.21408753438449 X56 X58 -0.11555422021290 A56 X57 B58 -0.11555422021290 B56 X57 A58 0.09847508443260 A56 B57 X58 0.09847508443260 B56 A57 X58 0.09239174222397 X57 X58 -0.06929613710451 X56 X57 Singlet state 3 energy: -761.30315265947240 Singlet state 3 weight: 0.33333333333333 -0.45880326202253 A56 B57 X58 -0.45880326202253 B56 A57 X58 -0.45036811637024 X56 X58 -0.40786126312299 A56 X57 B58 -0.40786126312299 B56 X57 A58 0.16327605010760 X57 X58 -0.08811987781480 X56 A57 B58 -0.08811987781480 X56 B57 A58 -0.03573204568174 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44695675 2 singlet -761.39438992 0.05256683 1.43041606 866.77033746 3 singlet -761.30315266 0.14380409 3.91310771 316.84336347 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1099 7.4957 -1.2394 22.4354 2 12.8218 3.7120 2.9289 13.6659 3 12.9843 3.6413 4.1119 14.0982 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3759 -1.1420 1.1009 2.8568 0.2860 1 -> 3 1.1818 0.5624 0.1585 1.3183 0.1666 2 -> 3 0.9826 0.4899 0.0761 1.1006 0.0737 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5520 H 0.2096 0.2075 0.2073 C -0.3255 -0.3255 -0.3257 H 0.2459 0.2459 0.2459 H 0.1973 0.1971 0.1968 C 0.6772 0.6199 0.6142 N -0.8559 -0.8673 -0.8107 N -0.6922 -0.6975 -0.6984 C 0.8457 0.7353 0.6344 O -0.8922 -0.9228 -0.9134 C 0.1450 0.1051 0.3207 C -0.0415 -0.3646 -0.5401 H 0.2191 0.2222 0.2250 C -0.2791 0.0551 0.0092 C -0.1790 -0.1900 -0.1822 H 0.2308 0.2309 0.2309 C -0.1578 -0.1743 -0.1625 H 0.2222 0.2198 0.2179 C -0.3595 -0.2514 -0.2642 H 0.2312 0.2309 0.2306 C -0.3520 -0.2736 -0.2647 H 0.2177 0.2174 0.2170 C 0.5199 0.5534 0.5770 O -0.9206 -0.8633 -0.8534 H 0.2182 0.2182 0.2182 H 0.2237 0.2213 0.2201 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1503 0.0730 -0.0694 0.1809 0.4151 1 -> 3 -0.1949 -0.0913 -0.0418 0.2192 0.2228 2 -> 3 -0.1308 -0.0617 -0.0112 0.1450 0.1537 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0120 -0.3745 0.0150 0.3750 -0.5060 1 -> 3 -0.1292 0.1624 0.0041 0.2075 0.0708 2 -> 3 -0.0725 0.1492 0.0004 0.1659 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5865 -2.1122 -1.0019 7.4473 1.8279 -0.6689 8.8079 1 -> 3 1.7428 -1.9846 -1.2941 3.6677 0.7511 0.8247 4.8318 2 -> 3 1.4402 -1.5672 -0.9947 3.1405 0.5442 0.8248 4.0446 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511742345 1.56 2 0.0223397312 1.54 3 0.0132405909 1.43 4 0.0043300605 1.46 5 0.0023060728 1.33 6 0.0008726978 1.28 7 0.0003382514 1.22 8 0.0001470490 1.16 9 0.0000486199 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.46 sec ---------------------------- Energy calculation finished, energy: -7.613943899E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 1.4923E-05 Target: 1.0000E-06 converged? no Max step 1.4080E-02 Target: 1.8000E-03 converged? no RMS step 3.8299E-04 Target: 1.2000E-03 converged? yes Max grad 5.9570E-04 Target: 4.5000E-04 converged? no RMS grad 1.3124E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.8962E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 36 is 1.449e-03 DFTD Energy: -0.2231914 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.24e-03 <<< >>> Purifying P... IDMP = 7.31e-05 <<< >>> Purifying P... IDMP = 1.14e-08 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.3297473529 -757.1708459846 -757.1708459846 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1708459846 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8253255790 DISPERSION CONTRIBUTION TO ENERGY: -0.2231913671 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020901, 0.486927} ANGS QM DIPOLE MOMENT: {26.642802, 10.560063, -2.599544} (|D| = 28.776926) DEBYE MM DIPOLE MOMENT: {9.273813, 28.828455, -21.354838} (|D| = 37.055533) DEBYE TOT DIPOLE MOMENT: {35.916615, 39.388518, -23.954382} (|D| = 58.440320) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814867209 -761.3814867209 0.0004119671 2.60 2 -761.3814882556 -0.0000015347 0.0001858716 1.84 3 -761.3814884325 -0.0000001769 0.0000900112 1.83 4 -761.3814884688 -0.0000000362 0.0000380474 1.71 5 -761.3814884742 -0.0000000055 0.0000121858 1.55 6 -761.3814884750 -0.0000000008 0.0000056198 1.42 7 -761.3814884752 -0.0000000002 0.0000036335 1.37 8 -761.3814884754 -0.0000000002 0.0000020929 1.42 9 -761.3814884754 -0.0000000000 0.0000010603 1.34 10 -761.3814884755 -0.0000000001 0.0000005074 1.38 Canonicalizing Orbitals... State Averaged Energy: -761.3814884754 Singlet state 1 energy: -761.44692221107937 Singlet state 1 weight: 0.33333333333333 0.97951471269188 X56 X57 -0.16616787071074 X57 X58 -0.07006250796487 X56 X58 0.05332137704563 X56 A57 B58 0.05332137704563 X56 B57 A58 -0.03137703112086 A56 B57 X58 -0.03137703112086 B56 A57 X58 Singlet state 2 energy: -761.39439164794317 Singlet state 2 weight: 0.33333333333333 0.66887158424708 X56 A57 B58 0.66887158424708 X56 B57 A58 -0.21403795161173 X56 X58 -0.11544086673898 A56 X57 B58 -0.11544086673898 B56 X57 A58 0.09849772309173 A56 B57 X58 0.09849772309173 B56 A57 X58 0.09241270742348 X57 X58 -0.06937192526313 X56 X57 Singlet state 3 energy: -761.30315156714221 Singlet state 3 weight: 0.33333333333333 -0.45907585561377 A56 B57 X58 -0.45907585561377 B56 A57 X58 -0.45023571023202 X56 X58 -0.40766778564859 A56 X57 B58 -0.40766778564859 B56 X57 A58 0.16328121873519 X57 X58 -0.08792678873945 X56 A57 B58 -0.08792678873945 X56 B57 A58 -0.03574184043769 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44692221 2 singlet -761.39439165 0.05253056 1.42942912 867.36879351 3 singlet -761.30315157 0.14377064 3.91219763 316.91706959 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1078 7.4949 -1.2410 22.4333 2 12.8184 3.7117 2.9303 13.6629 3 12.9805 3.6413 4.1145 14.0955 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3758 -1.1418 1.1015 2.8569 0.2858 1 -> 3 1.1813 0.5624 0.1587 1.3180 0.1665 2 -> 3 0.9834 0.4905 0.0762 1.1016 0.0738 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5520 H 0.2096 0.2075 0.2073 C -0.3255 -0.3254 -0.3256 H 0.2459 0.2459 0.2459 H 0.1973 0.1971 0.1968 C 0.6773 0.6199 0.6143 N -0.8559 -0.8673 -0.8107 N -0.6922 -0.6976 -0.6984 C 0.8456 0.7353 0.6345 O -0.8921 -0.9227 -0.9133 C 0.1450 0.1050 0.3207 C -0.0415 -0.3645 -0.5404 H 0.2191 0.2222 0.2250 C -0.2791 0.0550 0.0093 C -0.1794 -0.1904 -0.1827 H 0.2309 0.2310 0.2310 C -0.1577 -0.1742 -0.1624 H 0.2221 0.2197 0.2179 C -0.3595 -0.2513 -0.2640 H 0.2312 0.2309 0.2306 C -0.3519 -0.2735 -0.2646 H 0.2178 0.2175 0.2171 C 0.5200 0.5535 0.5771 O -0.9205 -0.8632 -0.8533 H 0.2182 0.2182 0.2181 H 0.2238 0.2213 0.2201 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1501 0.0730 -0.0694 0.1808 0.4148 1 -> 3 -0.1947 -0.0913 -0.0418 0.2191 0.2226 2 -> 3 -0.1308 -0.0618 -0.0113 0.1451 0.1539 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0121 -0.3745 0.0152 0.3750 -0.5058 1 -> 3 -0.1294 0.1625 0.0041 0.2077 0.0709 2 -> 3 -0.0727 0.1494 0.0003 0.1662 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5858 -2.1145 -1.0029 7.4464 1.8274 -0.6679 8.8073 1 -> 3 1.7420 -1.9847 -1.2946 3.6665 0.7505 0.8236 4.8306 2 -> 3 1.4402 -1.5683 -0.9958 3.1413 0.5440 0.8246 4.0458 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511681505 1.57 2 0.0223333792 1.51 3 0.0132294242 1.46 4 0.0043229602 1.63 5 0.0023062669 1.35 6 0.0008708614 1.40 7 0.0003376221 1.22 8 0.0001466948 1.14 9 0.0000485094 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.90 sec ---------------------------- Energy calculation finished, energy: -7.613943916E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 1.7322E-06 Target: 1.0000E-06 converged? no Max step 8.3267E-03 Target: 1.8000E-03 converged? no RMS step 2.1538E-04 Target: 1.2000E-03 converged? yes Max grad 2.4135E-04 Target: 4.5000E-04 converged? yes RMS grad 8.3189E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.6935E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 37 is 2.911e-03 DFTD Energy: -0.2231930 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.93e-03 <<< >>> Purifying P... IDMP = 9.24e-05 <<< >>> Purifying P... IDMP = 1.82e-08 <<< >>> Purifying P... IDMP = 2.66e-15 <<< 1 0.3277318679 -757.1710416177 -757.1710416177 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710416177 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255212122 DISPERSION CONTRIBUTION TO ENERGY: -0.2231930324 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020904, 0.486927} ANGS QM DIPOLE MOMENT: {26.637478, 10.564133, -2.606265} (|D| = 28.774098) DEBYE MM DIPOLE MOMENT: {9.294174, 28.815944, -21.362077} (|D| = 37.055076) DEBYE TOT DIPOLE MOMENT: {35.931651, 39.380077, -23.968342} (|D| = 58.449598) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814466241 -761.3814466241 0.0007586572 2.50 2 -761.3814525073 -0.0000058833 0.0003607759 1.90 3 -761.3814531711 -0.0000006637 0.0001741233 1.74 4 -761.3814533100 -0.0000001389 0.0000765073 2.00 5 -761.3814533338 -0.0000000238 0.0000255310 1.58 6 -761.3814533380 -0.0000000043 0.0000152272 1.55 7 -761.3814533395 -0.0000000014 0.0000100975 1.62 8 -761.3814533401 -0.0000000006 0.0000056231 1.72 9 -761.3814533402 -0.0000000001 0.0000026898 1.64 10 -761.3814533403 -0.0000000001 0.0000012065 1.35 11 -761.3814533403 -0.0000000000 0.0000004485 1.43 Canonicalizing Orbitals... State Averaged Energy: -761.3814533403 Singlet state 1 energy: -761.44688512811297 Singlet state 1 weight: 0.33333333333333 0.97950835094468 X56 X57 -0.16628745249609 X57 X58 -0.06987320016100 X56 X58 0.05335608263475 X56 A57 B58 0.05335608263475 X56 B57 A58 -0.03135521782049 A56 B57 X58 -0.03135521782049 B56 A57 X58 Singlet state 2 energy: -761.39440939855672 Singlet state 2 weight: 0.33333333333333 0.66897629277030 X56 A57 B58 0.66897629277030 X56 B57 A58 -0.21386445136620 X56 X58 -0.11525308142117 A56 X57 B58 -0.11525308142117 B56 X57 A58 0.09823115150232 A56 B57 X58 0.09823115150232 B56 A57 X58 0.09233469090824 X57 X58 -0.06937201823667 X56 X57 Singlet state 3 energy: -761.30306549426564 Singlet state 3 weight: 0.33333333333333 -0.45987439207247 A56 B57 X58 -0.45987439207247 B56 A57 X58 -0.44954526261569 X56 X58 -0.40727090232670 A56 X57 B58 -0.40727090232670 B56 X57 A58 0.16306060312722 X57 X58 -0.08759450131412 X56 A57 B58 -0.08759450131412 X56 B57 A58 -0.03558952815893 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44688513 2 singlet -761.39440940 0.05247573 1.42793702 868.27513510 3 singlet -761.30306549 0.14381963 3.91353071 316.80911675 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1114 7.4968 -1.2505 22.4378 2 12.8047 3.7093 2.9360 13.6506 3 12.9683 3.6402 4.1180 14.0849 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3729 -1.1399 1.1020 2.8538 0.2849 1 -> 3 1.1803 0.5627 0.1586 1.3171 0.1663 2 -> 3 0.9848 0.4918 0.0767 1.1034 0.0741 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5521 H 0.2097 0.2075 0.2073 C -0.3255 -0.3254 -0.3256 H 0.2458 0.2458 0.2459 H 0.1973 0.1971 0.1968 C 0.6775 0.6200 0.6144 N -0.8558 -0.8673 -0.8108 N -0.6923 -0.6977 -0.6985 C 0.8457 0.7352 0.6344 O -0.8918 -0.9225 -0.9132 C 0.1452 0.1048 0.3207 C -0.0415 -0.3649 -0.5405 H 0.2191 0.2221 0.2249 C -0.2792 0.0550 0.0094 C -0.1803 -0.1913 -0.1836 H 0.2309 0.2310 0.2310 C -0.1575 -0.1739 -0.1621 H 0.2220 0.2196 0.2177 C -0.3598 -0.2509 -0.2638 H 0.2312 0.2309 0.2306 C -0.3516 -0.2734 -0.2645 H 0.2180 0.2177 0.2173 C 0.5201 0.5538 0.5773 O -0.9204 -0.8630 -0.8531 H 0.2181 0.2181 0.2181 H 0.2238 0.2213 0.2201 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1498 0.0728 -0.0694 0.1804 0.4136 1 -> 3 -0.1946 -0.0914 -0.0418 0.2190 0.2224 2 -> 3 -0.1310 -0.0620 -0.0113 0.1454 0.1543 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0122 -0.3743 0.0155 0.3748 -0.5048 1 -> 3 -0.1299 0.1629 0.0040 0.2084 0.0710 2 -> 3 -0.0732 0.1499 0.0002 0.1669 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5811 -2.1172 -1.0045 7.4396 1.8245 -0.6650 8.7996 1 -> 3 1.7375 -1.9841 -1.2956 3.6588 0.7482 0.8211 4.8223 2 -> 3 1.4397 -1.5721 -0.9992 3.1425 0.5436 0.8242 4.0488 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511424460 1.56 2 0.0223467388 1.54 3 0.0132393754 1.45 4 0.0043225580 1.53 5 0.0023007658 1.49 6 0.0008693710 1.36 7 0.0003371264 1.28 8 0.0001464288 1.22 9 0.0000484194 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.09 sec ---------------------------- Energy calculation finished, energy: -7.613944094E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 1.7751E-05 Target: 1.0000E-06 converged? no Max step 1.6463E-02 Target: 1.8000E-03 converged? no RMS step 4.2340E-04 Target: 1.2000E-03 converged? yes Max grad 1.7890E-04 Target: 4.5000E-04 converged? yes RMS grad 7.1728E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.1796E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 38 is 1.515e-03 DFTD Energy: -0.2231916 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.21e-03 <<< >>> Purifying P... IDMP = 1.03e-04 <<< >>> Purifying P... IDMP = 2.24e-08 <<< >>> Purifying P... IDMP = 3.33e-15 <<< 1 0.3260699546 -757.1710152344 -757.1710152344 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710152344 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254948288 DISPERSION CONTRIBUTION TO ENERGY: -0.2231915584 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020905, 0.486928} ANGS QM DIPOLE MOMENT: {26.636599, 10.568735, -2.609778} (|D| = 28.775293) DEBYE MM DIPOLE MOMENT: {9.300823, 28.813579, -21.367340} (|D| = 37.057939) DEBYE TOT DIPOLE MOMENT: {35.937421, 39.382314, -23.977117} (|D| = 58.458250) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814603936 -761.3814603936 0.0003770318 2.49 2 -761.3814618921 -0.0000014985 0.0001717540 1.82 3 -761.3814620603 -0.0000001682 0.0000848650 1.68 4 -761.3814620938 -0.0000000335 0.0000355571 1.58 5 -761.3814620988 -0.0000000050 0.0000134922 1.84 6 -761.3814620996 -0.0000000008 0.0000074887 1.82 7 -761.3814620998 -0.0000000003 0.0000037499 1.40 8 -761.3814621000 -0.0000000002 0.0000017287 1.33 9 -761.3814621001 -0.0000000001 0.0000009355 1.37 Canonicalizing Orbitals... State Averaged Energy: -761.3814620999 Singlet state 1 energy: -761.44686961844275 Singlet state 1 weight: 0.33333333333333 0.97948536733687 X56 X57 -0.16640190225638 X57 X58 -0.06989788519187 X56 X58 0.05333260255327 X56 A57 B58 0.05333260255327 X56 B57 A58 -0.03138043985838 A56 B57 X58 -0.03138043985838 B56 A57 X58 Singlet state 2 energy: -761.39440722519635 Singlet state 2 weight: 0.33333333333333 0.66896080100634 X56 A57 B58 0.66896080100634 X56 B57 A58 -0.21380573529488 X56 X58 -0.11526198989454 A56 X57 B58 -0.11526198989454 B56 X57 A58 0.09839347795673 A56 B57 X58 0.09839347795673 B56 A57 X58 0.09235531918671 X57 X58 -0.06933462604719 X56 X57 Singlet state 3 energy: -761.30310945621102 Singlet state 3 weight: 0.33333333333333 -0.45981396281902 A56 B57 X58 -0.45981396281902 B56 A57 X58 -0.44971966111034 X56 X58 -0.40722448074033 A56 X57 B58 -0.40722448074033 B56 X57 A58 0.16321614908656 X57 X58 -0.08751640647288 X56 A57 B58 -0.08751640647288 X56 B57 A58 -0.03568131232420 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44686962 2 singlet -761.39440723 0.05246239 1.42757412 868.49585676 3 singlet -761.30310946 0.14376016 3.91191240 316.94017635 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1105 7.4985 -1.2532 22.4377 2 12.8042 3.7118 2.9350 13.6507 3 12.9696 3.6440 4.1173 14.0870 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3732 -1.1400 1.1026 2.8543 0.2849 1 -> 3 1.1799 0.5628 0.1591 1.3169 0.1662 2 -> 3 0.9852 0.4923 0.0770 1.1040 0.0742 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5521 H 0.2097 0.2075 0.2073 C -0.3255 -0.3255 -0.3256 H 0.2459 0.2459 0.2459 H 0.1973 0.1971 0.1968 C 0.6775 0.6199 0.6143 N -0.8560 -0.8674 -0.8109 N -0.6922 -0.6975 -0.6984 C 0.8456 0.7352 0.6346 O -0.8918 -0.9225 -0.9131 C 0.1451 0.1047 0.3206 C -0.0414 -0.3647 -0.5407 H 0.2191 0.2221 0.2249 C -0.2790 0.0551 0.0095 C -0.1808 -0.1918 -0.1842 H 0.2310 0.2311 0.2310 C -0.1575 -0.1738 -0.1621 H 0.2220 0.2196 0.2177 C -0.3598 -0.2507 -0.2636 H 0.2312 0.2309 0.2306 C -0.3515 -0.2733 -0.2644 H 0.2180 0.2177 0.2174 C 0.5201 0.5538 0.5773 O -0.9204 -0.8630 -0.8530 H 0.2182 0.2181 0.2181 H 0.2238 0.2213 0.2201 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1498 0.0728 -0.0694 0.1804 0.4136 1 -> 3 -0.1945 -0.0914 -0.0419 0.2189 0.2222 2 -> 3 -0.1310 -0.0620 -0.0114 0.1454 0.1543 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0124 -0.3744 0.0157 0.3750 -0.5049 1 -> 3 -0.1300 0.1630 0.0039 0.2085 0.0710 2 -> 3 -0.0733 0.1501 0.0001 0.1670 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5803 -2.1195 -1.0056 7.4387 1.8240 -0.6642 8.7991 1 -> 3 1.7379 -1.9850 -1.2963 3.6601 0.7480 0.8200 4.8238 2 -> 3 1.4401 -1.5728 -0.9997 3.1439 0.5434 0.8236 4.0503 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511488145 1.58 2 0.0223430143 1.66 3 0.0132320254 1.70 4 0.0043186987 1.39 5 0.0023040864 1.36 6 0.0008688675 1.32 7 0.0003370936 1.37 8 0.0001463834 1.16 9 0.0000484219 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.71 sec ---------------------------- Energy calculation finished, energy: -7.613944072E+02 Converting Cartesians to HDLC Testing convergence in cycle 39 Energy 2.1734E-06 Target: 1.0000E-06 converged? no Max step 9.0509E-03 Target: 1.8000E-03 converged? no RMS step 2.3646E-04 Target: 1.2000E-03 converged? yes Max grad 3.2551E-04 Target: 4.5000E-04 converged? yes RMS grad 8.6016E-06 Target: 3.0000E-04 converged? yes Predicted step length 7.2393E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 39 is 3.319e-03 **** resetting density **** DFTD Energy: -0.2232014 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.69e-14 <<< 1 0.3229732665 -757.1702113407 -757.1702113407 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1702113407 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8246909351 DISPERSION CONTRIBUTION TO ENERGY: -0.2232014109 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020908, 0.486928} ANGS QM DIPOLE MOMENT: {26.603448, 10.563059, -2.603731} (|D| = 28.741974) DEBYE MM DIPOLE MOMENT: {9.312301, 28.806677, -21.378588} (|D| = 37.061943) DEBYE TOT DIPOLE MOMENT: {35.915750, 39.369736, -23.982320} (|D| = 58.438591) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814854581 -761.3814854581 0.0007793888 2.47 2 -761.3814919963 -0.0000065382 0.0003548443 1.88 3 -761.3814927541 -0.0000007577 0.0001745193 1.79 4 -761.3814929030 -0.0000001489 0.0000711197 1.76 5 -761.3814929236 -0.0000000207 0.0000277467 1.67 6 -761.3814929267 -0.0000000030 0.0000157251 2.27 7 -761.3814929277 -0.0000000010 0.0000078328 1.60 8 -761.3814929280 -0.0000000003 0.0000030245 1.40 9 -761.3814929282 -0.0000000001 0.0000016285 1.41 10 -761.3814929282 -0.0000000000 0.0000008549 1.36 Canonicalizing Orbitals... State Averaged Energy: -761.3814929281 Singlet state 1 energy: -761.44691722754999 Singlet state 1 weight: 0.33333333333333 0.97949358882984 X56 X57 -0.16636101505491 X57 X58 -0.06991098809352 X56 X58 0.05330141729175 X56 A57 B58 0.05330141729175 X56 B57 A58 -0.03139996061948 A56 B57 X58 -0.03139996061948 B56 A57 X58 Singlet state 2 energy: -761.39442993858165 Singlet state 2 weight: 0.33333333333333 0.66895350309767 X56 A57 B58 0.66895350309767 X56 B57 A58 -0.21380062381482 X56 X58 -0.11530647795840 A56 X57 B58 -0.11530647795840 B56 X57 A58 0.09842218488225 A56 B57 X58 0.09842218488225 B56 A57 X58 0.09232937549985 X57 X58 -0.06929632306685 X56 X57 Singlet state 3 energy: -761.30313161809909 Singlet state 3 weight: 0.33333333333333 -0.45962336801818 A56 B57 X58 -0.45962336801818 B56 A57 X58 -0.44990030334188 X56 X58 -0.40731466258723 A56 X57 B58 -0.40731466258723 B56 X57 A58 0.16325263787642 X57 X58 -0.08759496274153 X56 A57 B58 -0.08759496274153 X56 B57 A58 -0.03570418336917 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44691723 2 singlet -761.39442994 0.05248729 1.42825157 868.08391261 3 singlet -761.30313162 0.14378561 3.91260486 316.88408419 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1037 7.5013 -1.2585 22.4325 2 12.8003 3.7169 2.9337 13.6480 3 12.9652 3.6494 4.1157 14.0838 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3728 -1.1396 1.1039 2.8543 0.2851 1 -> 3 1.1797 0.5633 0.1594 1.3170 0.1663 2 -> 3 0.9846 0.4925 0.0772 1.1036 0.0741 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5518 -0.5520 H 0.2097 0.2075 0.2073 C -0.3256 -0.3255 -0.3257 H 0.2459 0.2459 0.2459 H 0.1973 0.1971 0.1968 C 0.6776 0.6200 0.6143 N -0.8562 -0.8676 -0.8111 N -0.6922 -0.6975 -0.6984 C 0.8456 0.7352 0.6346 O -0.8917 -0.9224 -0.9130 C 0.1452 0.1048 0.3206 C -0.0415 -0.3648 -0.5406 H 0.2192 0.2222 0.2250 C -0.2789 0.0551 0.0095 C -0.1819 -0.1930 -0.1853 H 0.2310 0.2311 0.2310 C -0.1572 -0.1735 -0.1618 H 0.2219 0.2195 0.2176 C -0.3596 -0.2503 -0.2632 H 0.2313 0.2310 0.2307 C -0.3513 -0.2732 -0.2643 H 0.2181 0.2178 0.2174 C 0.5202 0.5538 0.5773 O -0.9202 -0.8628 -0.8529 H 0.2181 0.2181 0.2181 H 0.2238 0.2213 0.2202 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1498 0.0728 -0.0695 0.1805 0.4138 1 -> 3 -0.1945 -0.0915 -0.0419 0.2190 0.2223 2 -> 3 -0.1309 -0.0620 -0.0114 0.1453 0.1542 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0128 -0.3749 0.0161 0.3755 -0.5049 1 -> 3 -0.1301 0.1634 0.0037 0.2089 0.0709 2 -> 3 -0.0734 0.1503 -0.0000 0.1673 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5783 -2.1231 -1.0075 7.4365 1.8227 -0.6630 8.7972 1 -> 3 1.7371 -1.9876 -1.2978 3.6582 0.7469 0.8198 4.8234 2 -> 3 1.4390 -1.5741 -1.0002 3.1411 0.5425 0.8229 4.0481 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511506329 1.68 2 0.0223440947 1.67 3 0.0132339366 1.58 4 0.0043217193 1.51 5 0.0023037816 1.35 6 0.0008695627 1.34 7 0.0003373470 1.20 8 0.0001465076 1.14 9 0.0000484722 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.08 sec ---------------------------- Energy calculation finished, energy: -7.613944299E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 2.2713E-05 Target: 1.0000E-06 converged? no Max step 2.0605E-02 Target: 1.8000E-03 converged? no RMS step 5.3836E-04 Target: 1.2000E-03 converged? yes Max grad 2.4372E-04 Target: 4.5000E-04 converged? yes RMS grad 8.9502E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.1249E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 40 is 5.004e-03 DFTD Energy: -0.2232268 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.26e-03 <<< >>> Purifying P... IDMP = 2.72e-06 <<< >>> Purifying P... IDMP = 1.55e-15 <<< 1 0.3158752443 -757.1702131156 -757.1702131156 1.03 ------------------------------------------------------------------------ FINAL ENERGY: -757.1702131156 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8246927100 DISPERSION CONTRIBUTION TO ENERGY: -0.2232268282 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020913, 0.486927} ANGS QM DIPOLE MOMENT: {26.591988, 10.578252, -2.616634} (|D| = 28.738128) DEBYE MM DIPOLE MOMENT: {9.320312, 28.820621, -21.377099} (|D| = 37.073936) DEBYE TOT DIPOLE MOMENT: {35.912300, 39.398872, -23.993733} (|D| = 58.460787) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814749239 -761.3814749239 0.0010446045 2.71 2 -761.3814912907 -0.0000163668 0.0004800229 1.91 3 -761.3814931398 -0.0000018491 0.0002375961 1.89 4 -761.3814934907 -0.0000003509 0.0000873867 1.73 5 -761.3814935341 -0.0000000434 0.0000406043 1.84 6 -761.3814935427 -0.0000000086 0.0000225344 1.98 7 -761.3814935453 -0.0000000025 0.0000107902 1.56 8 -761.3814935461 -0.0000000008 0.0000046672 1.70 9 -761.3814935463 -0.0000000002 0.0000025701 1.55 10 -761.3814935464 -0.0000000001 0.0000012996 1.48 11 -761.3814935464 -0.0000000000 0.0000006516 1.31 Canonicalizing Orbitals... State Averaged Energy: -761.3814935463 Singlet state 1 energy: -761.44700956323095 Singlet state 1 weight: 0.33333333333333 0.97957163318744 X56 X57 -0.16598905708868 X57 X58 -0.06986775466859 X56 X58 0.05324411798819 X56 A57 B58 0.05324411798819 X56 B57 A58 -0.03145478565780 A56 B57 X58 -0.03145478565780 B56 A57 X58 Singlet state 2 energy: -761.39442582491313 Singlet state 2 weight: 0.33333333333333 0.66896194658100 X56 A57 B58 0.66896194658100 X56 B57 A58 -0.21389751637353 X56 X58 -0.11555542416933 A56 X57 B58 -0.11555542416933 B56 X57 A58 0.09805781213466 A56 B57 X58 0.09805781213466 B56 A57 X58 0.09220096620094 X57 X58 -0.06920896779159 X56 X57 Singlet state 3 energy: -761.30304525085148 Singlet state 3 weight: 0.33333333333333 -0.45924541889696 A56 B57 X58 -0.45924541889696 B56 A57 X58 -0.44999641031499 X56 X58 -0.40762325321530 A56 X57 B58 -0.40762325321530 B56 X57 A58 0.16306463711843 X57 X58 -0.08811074166080 X56 A57 B58 -0.08811074166080 X56 B57 A58 -0.03549657101303 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44700956 2 singlet -761.39442582 0.05258374 1.43087609 866.49166886 3 singlet -761.30304525 0.14396431 3.91746761 316.49073591 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.1036 7.5109 -1.2737 22.4365 2 12.7994 3.7277 2.9290 13.6492 3 12.9581 3.6583 4.1074 14.0772 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3704 -1.1381 1.1061 2.8526 0.2853 1 -> 3 1.1803 0.5646 0.1585 1.3179 0.1667 2 -> 3 0.9824 0.4922 0.0771 1.1015 0.0739 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5518 -0.5519 H 0.2097 0.2075 0.2073 C -0.3258 -0.3258 -0.3259 H 0.2461 0.2461 0.2461 H 0.1973 0.1971 0.1968 C 0.6779 0.6204 0.6145 N -0.8568 -0.8683 -0.8116 N -0.6920 -0.6973 -0.6981 C 0.8458 0.7353 0.6341 O -0.8914 -0.9221 -0.9129 C 0.1454 0.1052 0.3206 C -0.0421 -0.3659 -0.5399 H 0.2193 0.2224 0.2252 C -0.2790 0.0552 0.0090 C -0.1837 -0.1948 -0.1871 H 0.2310 0.2311 0.2311 C -0.1566 -0.1730 -0.1611 H 0.2219 0.2195 0.2176 C -0.3591 -0.2494 -0.2624 H 0.2314 0.2310 0.2307 C -0.3509 -0.2729 -0.2642 H 0.2182 0.2179 0.2175 C 0.5202 0.5539 0.5774 O -0.9205 -0.8630 -0.8531 H 0.2182 0.2181 0.2181 H 0.2238 0.2214 0.2202 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1500 0.0729 -0.0698 0.1807 0.4142 1 -> 3 -0.1949 -0.0919 -0.0419 0.2195 0.2230 2 -> 3 -0.1309 -0.0621 -0.0113 0.1453 0.1541 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0133 -0.3756 0.0165 0.3762 -0.5045 1 -> 3 -0.1301 0.1642 0.0032 0.2096 0.0704 2 -> 3 -0.0734 0.1505 -0.0003 0.1674 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5739 -2.1290 -1.0107 7.4335 1.8192 -0.6606 8.7938 1 -> 3 1.7340 -1.9929 -1.3002 3.6499 0.7446 0.8226 4.8189 2 -> 3 1.4367 -1.5775 -1.0010 3.1338 0.5414 0.8233 4.0430 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511353789 1.53 2 0.0223644998 1.56 3 0.0132768156 1.46 4 0.0043461982 1.38 5 0.0022971629 1.34 6 0.0008747671 1.28 7 0.0003390812 1.29 8 0.0001475441 1.21 9 0.0000487927 1.41 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.71 sec ---------------------------- Energy calculation finished, energy: -7.613944258E+02 Converting Cartesians to HDLC Testing convergence in cycle 41 Energy 4.1137E-06 Target: 1.0000E-06 converged? no Max step 3.1954E-02 Target: 1.8000E-03 converged? no RMS step 8.3657E-04 Target: 1.2000E-03 converged? yes Max grad 8.9513E-04 Target: 4.5000E-04 converged? no RMS grad 2.8326E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0716E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 41 is 1.003e-03 DFTD Energy: -0.2232207 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.02e-03 <<< >>> Purifying P... IDMP = 1.69e-06 <<< >>> Purifying P... IDMP = 5.86e-12 <<< >>> Purifying P... IDMP = 1.55e-15 <<< 1 0.3172243408 -757.1701137063 -757.1701137063 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1701137063 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8245933007 DISPERSION CONTRIBUTION TO ENERGY: -0.2232206935 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020912, 0.486927} ANGS QM DIPOLE MOMENT: {26.592495, 10.576894, -2.611482} (|D| = 28.737629) DEBYE MM DIPOLE MOMENT: {9.317365, 28.814372, -21.376025} (|D| = 37.067718) DEBYE TOT DIPOLE MOMENT: {35.909860, 39.391266, -23.987507} (|D| = 58.451607) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815401032 -761.3815401032 0.0002519316 2.46 2 -761.3815413592 -0.0000012560 0.0001248588 1.92 3 -761.3815414827 -0.0000001235 0.0000600992 1.78 4 -761.3815415067 -0.0000000240 0.0000252814 1.59 5 -761.3815415113 -0.0000000046 0.0000125808 1.93 6 -761.3815415129 -0.0000000016 0.0000082065 1.48 7 -761.3815415134 -0.0000000005 0.0000050120 1.45 8 -761.3815415136 -0.0000000002 0.0000028706 1.49 9 -761.3815415137 -0.0000000001 0.0000014272 1.34 10 -761.3815415137 0.0000000000 0.0000005894 1.36 Canonicalizing Orbitals... State Averaged Energy: -761.3815415135 Singlet state 1 energy: -761.44701594102708 Singlet state 1 weight: 0.33333333333333 0.97953105439162 X56 X57 -0.16607966863095 X57 X58 -0.07005621308346 X56 X58 0.05330069937079 X56 A57 B58 0.05330069937079 X56 B57 A58 -0.03142931174710 A56 B57 X58 -0.03142931174710 B56 A57 X58 Singlet state 2 energy: -761.39444103415644 Singlet state 2 weight: 0.33333333333333 0.66887993052565 X56 A57 B58 0.66887993052565 X56 B57 A58 -0.21397952336792 X56 X58 -0.11552040017112 A56 X57 B58 -0.11552040017112 B56 X57 A58 0.09846260126844 A56 B57 X58 0.09846260126844 B56 A57 X58 0.09232938496095 X57 X58 -0.06933708909001 X56 X57 Singlet state 3 energy: -761.30316756526781 Singlet state 3 weight: 0.33333333333333 -0.45884889676347 A56 B57 X58 -0.45884889676347 B56 A57 X58 -0.45056250466646 X56 X58 -0.40770086525182 A56 X57 B58 -0.40770086525182 B56 X57 A58 0.16334677656316 X57 X58 -0.08806275242817 X56 A57 B58 -0.08806275242817 X56 B57 A58 -0.03572886883725 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44701594 2 singlet -761.39444103 0.05257491 1.43063577 866.63722072 3 singlet -761.30316757 0.14384838 3.91431282 316.74581607 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0902 7.5056 -1.2622 22.4215 2 12.8046 3.7288 2.9277 13.6540 3 12.9620 3.6587 4.1115 14.0820 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3736 -1.1399 1.1064 2.8561 0.2859 1 -> 3 1.1802 0.5642 0.1593 1.3178 0.1665 2 -> 3 0.9824 0.4919 0.0769 1.1014 0.0738 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5517 -0.5519 H 0.2097 0.2075 0.2073 C -0.3258 -0.3257 -0.3259 H 0.2461 0.2461 0.2461 H 0.1973 0.1971 0.1968 C 0.6777 0.6203 0.6144 N -0.8566 -0.8681 -0.8114 N -0.6920 -0.6974 -0.6982 C 0.8457 0.7353 0.6344 O -0.8916 -0.9223 -0.9130 C 0.1451 0.1051 0.3206 C -0.0419 -0.3651 -0.5403 H 0.2193 0.2224 0.2252 C -0.2788 0.0551 0.0092 C -0.1833 -0.1945 -0.1868 H 0.2310 0.2311 0.2310 C -0.1567 -0.1732 -0.1614 H 0.2219 0.2195 0.2176 C -0.3589 -0.2497 -0.2625 H 0.2314 0.2311 0.2308 C -0.3510 -0.2730 -0.2642 H 0.2181 0.2178 0.2174 C 0.5202 0.5537 0.5773 O -0.9202 -0.8629 -0.8529 H 0.2181 0.2181 0.2181 H 0.2238 0.2214 0.2202 H 0.2024 0.2021 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1501 0.0730 -0.0698 0.1809 0.4150 1 -> 3 -0.1947 -0.0917 -0.0420 0.2193 0.2228 2 -> 3 -0.1308 -0.0620 -0.0113 0.1452 0.1539 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0134 -0.3759 0.0165 0.3765 -0.5053 1 -> 3 -0.1300 0.1640 0.0033 0.2093 0.0704 2 -> 3 -0.0732 0.1505 -0.0003 0.1673 0.0027 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5775 -2.1279 -1.0102 7.4382 1.8215 -0.6628 8.7995 1 -> 3 1.7375 -1.9933 -1.2996 3.6566 0.7461 0.8221 4.8254 2 -> 3 1.4368 -1.5746 -0.9988 3.1332 0.5413 0.8225 4.0408 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511531346 1.54 2 0.0223321623 1.50 3 0.0132343956 1.47 4 0.0043285753 1.42 5 0.0023028635 1.34 6 0.0008716606 1.33 7 0.0003378893 1.21 8 0.0001468430 1.13 9 0.0000485763 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.20 sec ---------------------------- Energy calculation finished, energy: -7.613944410E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 1.5209E-05 Target: 1.0000E-06 converged? no Max step 5.4137E-03 Target: 1.8000E-03 converged? no RMS step 1.5405E-04 Target: 1.2000E-03 converged? yes Max grad 1.8020E-04 Target: 4.5000E-04 converged? yes RMS grad 8.2293E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.0182E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 42 is 4.966e-04 DFTD Energy: -0.2232223 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.11e-03 <<< >>> Purifying P... IDMP = 1.85e-06 <<< >>> Purifying P... IDMP = 7.17e-12 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3172209293 -757.1700964964 -757.1700964964 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1700964964 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8245760908 DISPERSION CONTRIBUTION TO ENERGY: -0.2232222804 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020912, 0.486926} ANGS QM DIPOLE MOMENT: {26.590630, 10.577756, -2.609443} (|D| = 28.736035) DEBYE MM DIPOLE MOMENT: {9.315902, 28.815955, -21.369208} (|D| = 37.064651) DEBYE TOT DIPOLE MOMENT: {35.906532, 39.393711, -23.978651} (|D| = 58.447577) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815529214 -761.3815529214 0.0001489215 2.56 2 -761.3815532743 -0.0000003529 0.0000461313 2.05 3 -761.3815533096 -0.0000000353 0.0000196780 1.68 4 -761.3815533156 -0.0000000060 0.0000118108 1.69 5 -761.3815533164 -0.0000000008 0.0000053451 1.51 6 -761.3815533166 -0.0000000003 0.0000036375 1.72 7 -761.3815533167 -0.0000000001 0.0000024439 1.69 8 -761.3815533168 -0.0000000001 0.0000013866 1.28 9 -761.3815533168 -0.0000000000 0.0000006803 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3815533168 Singlet state 1 energy: -761.44702762946645 Singlet state 1 weight: 0.33333333333333 0.97952870823943 X56 X57 -0.16603836048685 X57 X58 -0.07012014091641 X56 X58 0.05334753982914 X56 A57 B58 0.05334753982914 X56 B57 A58 -0.03140716894143 A56 B57 X58 -0.03140716894143 B56 A57 X58 Singlet state 2 energy: -761.39444632501556 Singlet state 2 weight: 0.33333333333333 0.66885646563713 X56 A57 B58 0.66885646563713 X56 B57 A58 -0.21404558551582 X56 X58 -0.11550504769728 A56 X57 B58 -0.11550504769728 B56 X57 A58 0.09852053591031 A56 B57 X58 0.09852053591031 B56 A57 X58 0.09236514253555 X57 X58 -0.06942478258643 X56 X57 Singlet state 3 energy: -761.30318599578334 Singlet state 3 weight: 0.33333333333333 -0.45871465163593 A56 B57 X58 -0.45871465163593 B56 A57 X58 -0.45071003814879 X56 X58 -0.40775568442749 A56 X57 B58 -0.40775568442749 B56 X57 A58 0.16337017133131 X57 X58 -0.08810198801147 X56 A57 B58 -0.08810198801147 X56 B57 A58 -0.03576406619965 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44702763 2 singlet -761.39444633 0.05258130 1.43080986 866.53177676 3 singlet -761.30318600 0.14384163 3.91412935 316.76066243 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0840 7.5043 -1.2579 22.4150 2 12.8060 3.7302 2.9278 13.6558 3 12.9611 3.6591 4.1138 14.0820 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3745 -1.1404 1.1068 2.8572 0.2862 1 -> 3 1.1803 0.5642 0.1594 1.3179 0.1666 2 -> 3 0.9820 0.4917 0.0767 1.1009 0.0737 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5517 -0.5519 H 0.2097 0.2075 0.2073 C -0.3258 -0.3257 -0.3259 H 0.2461 0.2461 0.2461 H 0.1973 0.1971 0.1968 C 0.6776 0.6203 0.6145 N -0.8566 -0.8680 -0.8114 N -0.6921 -0.6974 -0.6983 C 0.8457 0.7354 0.6345 O -0.8917 -0.9224 -0.9130 C 0.1451 0.1051 0.3207 C -0.0420 -0.3650 -0.5404 H 0.2193 0.2224 0.2252 C -0.2788 0.0550 0.0092 C -0.1833 -0.1945 -0.1868 H 0.2310 0.2311 0.2310 C -0.1567 -0.1732 -0.1614 H 0.2219 0.2196 0.2177 C -0.3587 -0.2497 -0.2624 H 0.2315 0.2311 0.2308 C -0.3510 -0.2730 -0.2642 H 0.2180 0.2178 0.2174 C 0.5202 0.5536 0.5772 O -0.9202 -0.8629 -0.8529 H 0.2181 0.2181 0.2181 H 0.2239 0.2214 0.2202 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1502 0.0730 -0.0698 0.1810 0.4154 1 -> 3 -0.1947 -0.0917 -0.0420 0.2193 0.2228 2 -> 3 -0.1307 -0.0619 -0.0113 0.1451 0.1538 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0134 -0.3760 0.0165 0.3767 -0.5057 1 -> 3 -0.1299 0.1641 0.0033 0.2093 0.0702 2 -> 3 -0.0731 0.1505 -0.0003 0.1673 0.0025 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5785 -2.1279 -1.0104 7.4401 1.8220 -0.6636 8.8017 1 -> 3 1.7382 -1.9941 -1.2996 3.6575 0.7463 0.8227 4.8267 2 -> 3 1.4364 -1.5739 -0.9980 3.1313 0.5412 0.8225 4.0387 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511542514 1.53 2 0.0223205796 1.49 3 0.0132231280 1.48 4 0.0043248029 1.37 5 0.0023032248 1.30 6 0.0008709436 1.28 7 0.0003375336 1.25 8 0.0001466527 1.13 9 0.0000485111 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.35 sec ---------------------------- Energy calculation finished, energy: -7.613944463E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 5.2909E-06 Target: 1.0000E-06 converged? no Max step 2.2839E-03 Target: 1.8000E-03 converged? no RMS step 7.5722E-05 Target: 1.2000E-03 converged? yes Max grad 1.3480E-04 Target: 4.5000E-04 converged? yes RMS grad 5.7059E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.0106E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 43 is 1.744e-03 DFTD Energy: -0.2232258 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.58e-03 <<< >>> Purifying P... IDMP = 3.48e-06 <<< >>> Purifying P... IDMP = 2.54e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3153833095 -757.1701044922 -757.1701044922 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1701044922 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8245840866 DISPERSION CONTRIBUTION TO ENERGY: -0.2232258063 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020913, 0.486924} ANGS QM DIPOLE MOMENT: {26.585339, 10.583279, -2.608164} (|D| = 28.733057) DEBYE MM DIPOLE MOMENT: {9.319046, 28.820803, -21.353315} (|D| = 37.060051) DEBYE TOT DIPOLE MOMENT: {35.904385, 39.404082, -23.961478} (|D| = 58.446206) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815662673 -761.3815662673 0.0004379292 2.44 2 -761.3815688164 -0.0000025491 0.0001752726 1.91 3 -761.3815690894 -0.0000002729 0.0000694951 1.95 4 -761.3815691365 -0.0000000471 0.0000190797 1.80 5 -761.3815691394 -0.0000000029 0.0000117040 1.66 6 -761.3815691402 -0.0000000007 0.0000061265 1.58 7 -761.3815691403 -0.0000000002 0.0000031606 1.50 8 -761.3815691405 -0.0000000001 0.0000013534 1.49 9 -761.3815691405 -0.0000000001 0.0000005543 1.44 Canonicalizing Orbitals... State Averaged Energy: -761.3815691404 Singlet state 1 energy: -761.44704055697957 Singlet state 1 weight: 0.33333333333333 0.97952043918763 X56 X57 -0.16598850494114 X57 X58 -0.07020863085242 X56 X58 0.05345060747324 X56 A57 B58 0.05345060747324 X56 B57 A58 -0.03137470804757 A56 B57 X58 -0.03137470804757 B56 A57 X58 Singlet state 2 energy: -761.39445859666876 Singlet state 2 weight: 0.33333333333333 0.66882865418933 X56 A57 B58 0.66882865418933 X56 B57 A58 -0.21412557858908 X56 X58 -0.11546773706511 A56 X57 B58 -0.11546773706511 B56 X57 A58 0.09858124428528 A56 B57 X58 0.09858124428528 B56 A57 X58 0.09241746141244 X57 X58 -0.06959591967220 X56 X57 Singlet state 3 energy: -761.30320826762500 Singlet state 3 weight: 0.33333333333333 -0.45860594036629 A56 B57 X58 -0.45860594036629 B56 A57 X58 -0.45090014088665 X56 X58 -0.40775746976781 A56 X57 B58 -0.40775746976781 B56 X57 A58 0.16340903303098 X57 X58 -0.08813039572978 X56 A57 B58 -0.08813039572978 X56 B57 A58 -0.03579793552595 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44704056 2 singlet -761.39445860 0.05258196 1.43082770 866.52096842 3 singlet -761.30320827 0.14383229 3.91387508 316.78124136 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0737 7.5042 -1.2533 22.4050 2 12.8066 3.7344 2.9293 13.6578 3 12.9566 3.6618 4.1192 14.0801 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3755 -1.1407 1.1081 2.8588 0.2865 1 -> 3 1.1803 0.5645 0.1595 1.3180 0.1666 2 -> 3 0.9817 0.4916 0.0765 1.1005 0.0737 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5517 -0.5519 H 0.2096 0.2075 0.2073 C -0.3258 -0.3258 -0.3260 H 0.2462 0.2462 0.2462 H 0.1972 0.1971 0.1967 C 0.6776 0.6204 0.6146 N -0.8565 -0.8679 -0.8113 N -0.6922 -0.6975 -0.6984 C 0.8456 0.7354 0.6344 O -0.8917 -0.9223 -0.9130 C 0.1449 0.1051 0.3207 C -0.0420 -0.3648 -0.5405 H 0.2193 0.2224 0.2252 C -0.2788 0.0549 0.0093 C -0.1839 -0.1951 -0.1874 H 0.2310 0.2311 0.2311 C -0.1566 -0.1732 -0.1614 H 0.2220 0.2196 0.2177 C -0.3583 -0.2494 -0.2620 H 0.2315 0.2312 0.2308 C -0.3509 -0.2729 -0.2641 H 0.2180 0.2177 0.2173 C 0.5201 0.5534 0.5771 O -0.9202 -0.8630 -0.8530 H 0.2181 0.2181 0.2181 H 0.2239 0.2214 0.2203 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1503 0.0730 -0.0699 0.1811 0.4158 1 -> 3 -0.1947 -0.0917 -0.0420 0.2193 0.2229 2 -> 3 -0.1307 -0.0619 -0.0112 0.1451 0.1538 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0135 -0.3764 0.0167 0.3770 -0.5062 1 -> 3 -0.1298 0.1644 0.0032 0.2095 0.0699 2 -> 3 -0.0730 0.1508 -0.0004 0.1675 0.0023 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5788 -2.1294 -1.0118 7.4419 1.8220 -0.6643 8.8039 1 -> 3 1.7383 -1.9962 -1.2999 3.6569 0.7459 0.8231 4.8273 2 -> 3 1.4357 -1.5742 -0.9973 3.1280 0.5408 0.8225 4.0357 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511478143 1.54 2 0.0222998491 1.57 3 0.0132048825 1.41 4 0.0043177635 1.43 5 0.0023028212 1.30 6 0.0008693560 1.41 7 0.0003368101 1.19 8 0.0001462816 1.13 9 0.0000483835 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.84 sec ---------------------------- Energy calculation finished, energy: -7.613944586E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 1.2272E-05 Target: 1.0000E-06 converged? no Max step 1.0409E-02 Target: 1.8000E-03 converged? no RMS step 2.9826E-04 Target: 1.2000E-03 converged? yes Max grad 2.9259E-04 Target: 4.5000E-04 converged? yes RMS grad 7.8406E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.7251E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 44 is 2.959e-03 DFTD Energy: -0.2232280 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.28e-03 <<< >>> Purifying P... IDMP = 7.35e-06 <<< >>> Purifying P... IDMP = 1.11e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3115476513 -757.1702011645 -757.1702011645 0.97 ------------------------------------------------------------------------ FINAL ENERGY: -757.1702011645 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8246807589 DISPERSION CONTRIBUTION TO ENERGY: -0.2232280343 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020916, 0.486922} ANGS QM DIPOLE MOMENT: {26.578956, 10.592483, -2.608555} (|D| = 28.730579) DEBYE MM DIPOLE MOMENT: {9.330731, 28.824620, -21.336108} (|D| = 37.056049) DEBYE TOT DIPOLE MOMENT: {35.909687, 39.417103, -23.944663} (|D| = 58.451352) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815651661 -761.3815651661 0.0006620026 2.47 2 -761.3815711011 -0.0000059350 0.0002653612 1.96 3 -761.3815717575 -0.0000006564 0.0001158586 1.82 4 -761.3815718732 -0.0000001157 0.0000424389 1.68 5 -761.3815718856 -0.0000000124 0.0000232155 1.73 6 -761.3815718877 -0.0000000021 0.0000125179 1.55 7 -761.3815718884 -0.0000000007 0.0000060923 1.64 8 -761.3815718887 -0.0000000003 0.0000023100 1.49 9 -761.3815718887 -0.0000000001 0.0000009842 1.44 Canonicalizing Orbitals... State Averaged Energy: -761.3815718886 Singlet state 1 energy: -761.44702941178514 Singlet state 1 weight: 0.33333333333333 0.97950076311373 X56 X57 -0.16603760902492 X57 X58 -0.07022625250813 X56 X58 0.05354477880992 X56 A57 B58 0.05354477880992 X56 B57 A58 -0.03135519388046 A56 B57 X58 -0.03135519388046 B56 A57 X58 Singlet state 2 energy: -761.39447247279679 Singlet state 2 weight: 0.33333333333333 0.66883460072152 X56 A57 B58 0.66883460072152 X56 B57 A58 -0.21410209645257 X56 X58 -0.11538695309340 A56 X57 B58 -0.11538695309340 B56 X57 A58 0.09860189352637 A56 B57 X58 0.09860189352637 B56 A57 X58 0.09244326044283 X57 X58 -0.06972893908823 X56 X57 Singlet state 3 energy: -761.30321378114093 Singlet state 3 weight: 0.33333333333333 -0.45877062544633 A56 B57 X58 -0.45877062544633 B56 A57 X58 -0.45088365976323 X56 X58 -0.40760129676132 A56 X57 B58 -0.40760129676132 B56 X57 A58 0.16343310824716 X57 X58 -0.08801334689077 X56 A57 B58 -0.08801334689077 X56 B57 A58 -0.03580835429769 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44702941 2 singlet -761.39447247 0.05255694 1.43014684 866.93350197 3 singlet -761.30321378 0.14381563 3.91342178 316.81793534 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0677 7.5068 -1.2521 22.4001 2 12.8031 3.7388 2.9340 13.6568 3 12.9504 3.6661 4.1268 14.0778 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3755 -1.1403 1.1097 2.8592 0.2864 1 -> 3 1.1797 0.5648 0.1597 1.3177 0.1665 2 -> 3 0.9820 0.4921 0.0766 1.1011 0.0738 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5518 -0.5520 H 0.2096 0.2075 0.2073 C -0.3259 -0.3258 -0.3260 H 0.2464 0.2464 0.2464 H 0.1972 0.1970 0.1967 C 0.6777 0.6205 0.6148 N -0.8564 -0.8677 -0.8112 N -0.6923 -0.6976 -0.6985 C 0.8456 0.7353 0.6344 O -0.8916 -0.9223 -0.9130 C 0.1449 0.1049 0.3206 C -0.0420 -0.3647 -0.5407 H 0.2193 0.2223 0.2251 C -0.2785 0.0549 0.0095 C -0.1849 -0.1962 -0.1885 H 0.2311 0.2312 0.2311 C -0.1565 -0.1731 -0.1613 H 0.2219 0.2196 0.2177 C -0.3579 -0.2489 -0.2614 H 0.2316 0.2312 0.2309 C -0.3506 -0.2727 -0.2638 H 0.2180 0.2178 0.2174 C 0.5201 0.5534 0.5771 O -0.9203 -0.8630 -0.8530 H 0.2181 0.2181 0.2181 H 0.2239 0.2215 0.2203 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1502 0.0730 -0.0700 0.1810 0.4157 1 -> 3 -0.1946 -0.0918 -0.0420 0.2192 0.2228 2 -> 3 -0.1307 -0.0620 -0.0112 0.1451 0.1538 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0137 -0.3766 0.0171 0.3772 -0.5063 1 -> 3 -0.1299 0.1648 0.0030 0.2099 0.0697 2 -> 3 -0.0731 0.1512 -0.0006 0.1679 0.0021 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5771 -2.1325 -1.0145 7.4409 1.8210 -0.6636 8.8031 1 -> 3 1.7369 -1.9983 -1.3007 3.6540 0.7447 0.8225 4.8255 2 -> 3 1.4353 -1.5763 -0.9981 3.1262 0.5404 0.8224 4.0352 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511351673 1.56 2 0.0222865008 1.52 3 0.0131930517 1.49 4 0.0043114571 1.52 5 0.0023021553 1.55 6 0.0008676616 1.27 7 0.0003361782 1.22 8 0.0001459584 1.32 9 0.0000482786 1.21 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.29 sec ---------------------------- Energy calculation finished, energy: -7.613944725E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 1.3876E-05 Target: 1.0000E-06 converged? no Max step 1.9254E-02 Target: 1.8000E-03 converged? no RMS step 5.0012E-04 Target: 1.2000E-03 converged? yes Max grad 2.8951E-04 Target: 4.5000E-04 converged? yes RMS grad 8.5663E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.5633E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 45 is 6.747e-03 DFTD Energy: -0.2232171 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.93e-03 <<< >>> Purifying P... IDMP = 2.08e-05 <<< >>> Purifying P... IDMP = 9.05e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2970435154 -757.1697331072 -757.1697331072 1.04 ------------------------------------------------------------------------ FINAL ENERGY: -757.1697331072 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8242127016 DISPERSION CONTRIBUTION TO ENERGY: -0.2232171217 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020923, 0.486917} ANGS QM DIPOLE MOMENT: {26.569370, 10.617290, -2.613032} (|D| = 28.731276) DEBYE MM DIPOLE MOMENT: {9.350581, 28.832131, -21.296860} (|D| = 37.044317) DEBYE TOT DIPOLE MOMENT: {35.919951, 39.449422, -23.909893} (|D| = 58.465227) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815118923 -761.3815118923 0.0015674952 2.58 2 -761.3815434365 -0.0000315442 0.0006067600 2.35 3 -761.3815469058 -0.0000034692 0.0002596927 2.13 4 -761.3815475104 -0.0000006047 0.0001013518 1.92 5 -761.3815475747 -0.0000000642 0.0000462085 1.62 6 -761.3815475845 -0.0000000098 0.0000286495 1.53 7 -761.3815475876 -0.0000000031 0.0000125969 1.49 8 -761.3815475884 -0.0000000009 0.0000053019 1.47 9 -761.3815475886 -0.0000000002 0.0000028721 1.52 10 -761.3815475888 -0.0000000001 0.0000014976 1.49 11 -761.3815475887 0.0000000000 0.0000007578 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3815475888 Singlet state 1 energy: -761.44693131472934 Singlet state 1 weight: 0.33333333333333 0.97943804129671 X56 X57 -0.16618873834945 X57 X58 -0.07033318905020 X56 X58 0.05379694957217 X56 A57 B58 0.05379694957217 X56 B57 A58 -0.03139654546479 A56 B57 X58 -0.03139654546479 B56 A57 X58 Singlet state 2 energy: -761.39446525122059 Singlet state 2 weight: 0.33333333333333 0.66878227367920 X56 A57 B58 0.66878227367920 X56 B57 A58 -0.21409224340178 X56 X58 -0.11549879317888 A56 X57 B58 -0.11549879317888 B56 X57 A58 0.09866464891139 A56 B57 X58 0.09866464891139 B56 A57 X58 0.09257330886202 X57 X58 -0.07004188950415 X56 X57 Singlet state 3 energy: -761.30324620053693 Singlet state 3 weight: 0.33333333333333 -0.45910842471142 A56 B57 X58 -0.45910842471142 B56 A57 X58 -0.45120903272656 X56 X58 -0.40696921887820 A56 X57 B58 -0.40696921887820 B56 X57 A58 0.16382824331366 X57 X58 -0.08798449657128 X56 A57 B58 -0.08798449657128 X56 B57 A58 -0.03576577545998 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44693131 2 singlet -761.39446525 0.05246606 1.42767399 868.43510115 3 singlet -761.30324620 0.14368511 3.90987024 317.10571708 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0576 7.5144 -1.2526 22.3932 2 12.8054 3.7543 2.9362 13.6637 3 12.9367 3.6771 4.1382 14.0714 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3747 -1.1390 1.1124 2.8590 0.2859 1 -> 3 1.1788 0.5659 0.1599 1.3173 0.1662 2 -> 3 0.9840 0.4943 0.0765 1.1038 0.0741 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5518 -0.5519 H 0.2095 0.2074 0.2072 C -0.3262 -0.3262 -0.3263 H 0.2466 0.2467 0.2467 H 0.1973 0.1971 0.1967 C 0.6775 0.6203 0.6145 N -0.8561 -0.8675 -0.8110 N -0.6916 -0.6970 -0.6978 C 0.8454 0.7353 0.6342 O -0.8915 -0.9221 -0.9130 C 0.1443 0.1044 0.3198 C -0.0421 -0.3644 -0.5409 H 0.2191 0.2222 0.2250 C -0.2783 0.0550 0.0101 C -0.1872 -0.1985 -0.1908 H 0.2313 0.2314 0.2314 C -0.1561 -0.1726 -0.1608 H 0.2221 0.2197 0.2178 C -0.3574 -0.2482 -0.2604 H 0.2316 0.2313 0.2309 C -0.3502 -0.2725 -0.2636 H 0.2181 0.2178 0.2175 C 0.5202 0.5534 0.5772 O -0.9199 -0.8629 -0.8527 H 0.2181 0.2181 0.2181 H 0.2240 0.2215 0.2203 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1499 0.0728 -0.0700 0.1807 0.4151 1 -> 3 -0.1942 -0.0919 -0.0420 0.2189 0.2224 2 -> 3 -0.1308 -0.0622 -0.0113 0.1453 0.1542 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0140 -0.3769 0.0182 0.3776 -0.5069 1 -> 3 -0.1299 0.1653 0.0025 0.2103 0.0691 2 -> 3 -0.0733 0.1519 -0.0011 0.1687 0.0017 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5700 -2.1361 -1.0193 7.4305 1.8172 -0.6627 8.7920 1 -> 3 1.7325 -2.0011 -1.3022 3.6458 0.7412 0.8200 4.8182 2 -> 3 1.4343 -1.5807 -1.0006 3.1225 0.5392 0.8215 4.0340 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510626710 1.56 2 0.0222254491 1.57 3 0.0131414728 1.48 4 0.0042801246 1.37 5 0.0022920036 1.32 6 0.0008593296 1.33 7 0.0003326770 1.47 8 0.0001442487 1.20 9 0.0000476822 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.43 sec ---------------------------- Energy calculation finished, energy: -7.613944653E+02 Converting Cartesians to HDLC Testing convergence in cycle 46 Energy 7.2216E-06 Target: 1.0000E-06 converged? no Max step 4.5301E-02 Target: 1.8000E-03 converged? no RMS step 1.1626E-03 Target: 1.2000E-03 converged? yes Max grad 1.2285E-03 Target: 4.5000E-04 converged? no RMS grad 3.3484E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.5465E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 46 is 6.166e-04 DFTD Energy: -0.2232254 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.93e-03 <<< >>> Purifying P... IDMP = 2.25e-05 <<< >>> Purifying P... IDMP = 1.02e-09 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.2982736480 -757.1702422765 -757.1702422765 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1702422765 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8247218709 DISPERSION CONTRIBUTION TO ENERGY: -0.2232254135 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020923, 0.486917} ANGS QM DIPOLE MOMENT: {26.567225, 10.616479, -2.611660} (|D| = 28.728867) DEBYE MM DIPOLE MOMENT: {9.360206, 28.828173, -21.300698} (|D| = 37.045873) DEBYE TOT DIPOLE MOMENT: {35.927431, 39.444651, -23.912358} (|D| = 58.467612) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815480313 -761.3815480313 0.0003469142 2.56 2 -761.3815490102 -0.0000009789 0.0001909188 1.77 3 -761.3815491056 -0.0000000954 0.0000649385 1.65 4 -761.3815491339 -0.0000000283 0.0000325447 1.55 5 -761.3815491376 -0.0000000037 0.0000125443 1.46 6 -761.3815491390 -0.0000000014 0.0000099257 1.48 7 -761.3815491396 -0.0000000006 0.0000045629 1.40 8 -761.3815491398 -0.0000000002 0.0000025834 1.39 9 -761.3815491399 -0.0000000001 0.0000009741 1.53 Canonicalizing Orbitals... State Averaged Energy: -761.3815491397 Singlet state 1 energy: -761.44695734222410 Singlet state 1 weight: 0.33333333333333 0.97945033210088 X56 X57 -0.16624567073812 X57 X58 -0.07017589175087 X56 X58 0.05371760767177 X56 A57 B58 0.05371760767177 X56 B57 A58 -0.03135699892656 A56 B57 X58 -0.03135699892656 B56 A57 X58 Singlet state 2 energy: -761.39449101106015 Singlet state 2 weight: 0.33333333333333 0.66887352493436 X56 A57 B58 0.66887352493436 X56 B57 A58 -0.21395889983436 X56 X58 -0.11527577406762 A56 X57 B58 -0.11527577406762 B56 X57 A58 0.09853873574576 A56 B57 X58 0.09853873574576 B56 A57 X58 0.09247593294130 X57 X58 -0.06992448236167 X56 X57 Singlet state 3 energy: -761.30319906568320 Singlet state 3 weight: 0.33333333333333 -0.45945944261388 A56 B57 X58 -0.45945944261388 B56 A57 X58 -0.45063615357449 X56 X58 -0.40701372632467 A56 X57 B58 -0.40701372632467 B56 X57 A58 0.16352012516098 X57 X58 -0.08770503601558 X56 A57 B58 -0.08770503601558 X56 B57 A58 -0.03574315915580 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44695734 2 singlet -761.39449101 0.05246633 1.42768127 868.43067085 3 singlet -761.30319907 0.14375828 3.91186109 316.94433369 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0634 7.5161 -1.2558 22.3995 2 12.7948 3.7492 2.9433 13.6539 3 12.9361 3.6769 4.1409 14.0715 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3736 -1.1383 1.1123 2.8578 0.2857 1 -> 3 1.1782 0.5658 0.1600 1.3168 0.1662 2 -> 3 0.9838 0.4943 0.0769 1.1037 0.0741 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5521 H 0.2096 0.2074 0.2072 C -0.3261 -0.3260 -0.3262 H 0.2466 0.2466 0.2466 H 0.1972 0.1970 0.1967 C 0.6778 0.6205 0.6148 N -0.8561 -0.8675 -0.8110 N -0.6921 -0.6975 -0.6983 C 0.8455 0.7353 0.6343 O -0.8914 -0.9221 -0.9129 C 0.1447 0.1045 0.3200 C -0.0420 -0.3646 -0.5409 H 0.2191 0.2222 0.2250 C -0.2779 0.0554 0.0103 C -0.1876 -0.1989 -0.1912 H 0.2313 0.2314 0.2314 C -0.1564 -0.1728 -0.1611 H 0.2220 0.2196 0.2177 C -0.3574 -0.2479 -0.2603 H 0.2316 0.2313 0.2309 C -0.3501 -0.2722 -0.2634 H 0.2182 0.2180 0.2176 C 0.5201 0.5535 0.5772 O -0.9202 -0.8629 -0.8528 H 0.2181 0.2181 0.2181 H 0.2240 0.2216 0.2204 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1498 0.0727 -0.0700 0.1806 0.4146 1 -> 3 -0.1943 -0.0919 -0.0421 0.2190 0.2224 2 -> 3 -0.1308 -0.0622 -0.0113 0.1453 0.1542 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0140 -0.3767 0.0182 0.3774 -0.5063 1 -> 3 -0.1302 0.1656 0.0025 0.2107 0.0693 2 -> 3 -0.0736 0.1521 -0.0011 0.1689 0.0019 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5706 -2.1386 -1.0206 7.4319 1.8176 -0.6609 8.7942 1 -> 3 1.7317 -2.0009 -1.3026 3.6447 0.7409 0.8197 4.8170 2 -> 3 1.4348 -1.5821 -1.0017 3.1245 0.5395 0.8220 4.0366 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510870820 1.58 2 0.0222622089 1.50 3 0.0131725599 1.75 4 0.0042954275 1.39 5 0.0022967869 1.53 6 0.0008629156 1.31 7 0.0003343825 1.20 8 0.0001450781 1.17 9 0.0000479820 1.11 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.29 sec ---------------------------- Energy calculation finished, energy: -7.613944910E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 2.5760E-05 Target: 1.0000E-06 converged? no Max step 2.9537E-03 Target: 1.8000E-03 converged? no RMS step 1.1501E-04 Target: 1.2000E-03 converged? yes Max grad 1.9476E-04 Target: 4.5000E-04 converged? yes RMS grad 7.3869E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.0201E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 47 is 4.205e-04 DFTD Energy: -0.2232264 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.96e-03 <<< >>> Purifying P... IDMP = 2.34e-05 <<< >>> Purifying P... IDMP = 1.10e-09 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.2970823904 -757.1703289644 -757.1703289644 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1703289644 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8248085588 DISPERSION CONTRIBUTION TO ENERGY: -0.2232264347 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020923, 0.486917} ANGS QM DIPOLE MOMENT: {26.567319, 10.617485, -2.612026} (|D| = 28.729360) DEBYE MM DIPOLE MOMENT: {9.362303, 28.825677, -21.303230} (|D| = 37.045917) DEBYE TOT DIPOLE MOMENT: {35.929622, 39.443162, -23.915256} (|D| = 58.469139) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815475885 -761.3815475885 0.0001691173 2.58 2 -761.3815478664 -0.0000002779 0.0000484366 2.15 3 -761.3815478942 -0.0000000277 0.0000209712 1.57 4 -761.3815478995 -0.0000000053 0.0000109519 1.52 5 -761.3815479002 -0.0000000007 0.0000043545 1.52 6 -761.3815479004 -0.0000000002 0.0000028459 1.36 7 -761.3815479004 -0.0000000000 0.0000019185 1.25 8 -761.3815479004 -0.0000000000 0.0000010533 1.29 9 -761.3815479005 -0.0000000001 0.0000004852 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3815479005 Singlet state 1 energy: -761.44695761116395 Singlet state 1 weight: 0.33333333333333 0.97945177066494 X56 X57 -0.16629221400311 X57 X58 -0.07010843041275 X56 X58 0.05367852310127 X56 A57 B58 0.05367852310127 X56 B57 A58 -0.03135989705745 A56 B57 X58 -0.03135989705745 B56 A57 X58 Singlet state 2 energy: -761.39449942939018 Singlet state 2 weight: 0.33333333333333 0.66890462156524 X56 A57 B58 0.66890462156524 X56 B57 A58 -0.21389493897199 X56 X58 -0.11523624381394 A56 X57 B58 -0.11523624381394 B56 X57 A58 0.09848411180658 A56 B57 X58 0.09848411180658 B56 A57 X58 0.09244152836848 X57 X58 -0.06985491449446 X56 X57 Singlet state 3 energy: -761.30318666079950 Singlet state 3 weight: 0.33333333333333 -0.45962753842824 A56 B57 X58 -0.45962753842824 B56 A57 X58 -0.45042983817479 X56 X58 -0.40697269644137 A56 X57 B58 -0.40697269644137 B56 X57 A58 0.16344901402009 X57 X58 -0.08761581663434 X56 A57 B58 -0.08761581663434 X56 B57 A58 -0.03571860282759 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44695761 2 singlet -761.39449943 0.05245818 1.42745952 868.56558175 3 singlet -761.30318666 0.14377095 3.91220596 316.91639413 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0675 7.5178 -1.2586 22.4041 2 12.7917 3.7482 2.9446 13.6509 3 12.9361 3.6775 4.1404 14.0716 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3728 -1.1379 1.1121 2.8569 0.2854 1 -> 3 1.1780 0.5659 0.1601 1.3167 0.1662 2 -> 3 0.9840 0.4946 0.0771 1.1040 0.0742 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5519 -0.5521 H 0.2096 0.2074 0.2072 C -0.3261 -0.3260 -0.3262 H 0.2466 0.2466 0.2466 H 0.1972 0.1970 0.1967 C 0.6778 0.6205 0.6148 N -0.8561 -0.8675 -0.8110 N -0.6922 -0.6975 -0.6984 C 0.8455 0.7353 0.6343 O -0.8913 -0.9221 -0.9128 C 0.1448 0.1045 0.3200 C -0.0420 -0.3647 -0.5409 H 0.2191 0.2222 0.2250 C -0.2777 0.0555 0.0104 C -0.1878 -0.1990 -0.1914 H 0.2313 0.2314 0.2314 C -0.1565 -0.1729 -0.1611 H 0.2220 0.2196 0.2177 C -0.3575 -0.2479 -0.2603 H 0.2316 0.2312 0.2309 C -0.3501 -0.2722 -0.2634 H 0.2183 0.2180 0.2176 C 0.5201 0.5535 0.5772 O -0.9202 -0.8629 -0.8528 H 0.2181 0.2181 0.2181 H 0.2240 0.2216 0.2204 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1497 0.0727 -0.0700 0.1805 0.4142 1 -> 3 -0.1942 -0.0920 -0.0421 0.2190 0.2223 2 -> 3 -0.1309 -0.0623 -0.0113 0.1454 0.1543 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0141 -0.3766 0.0182 0.3773 -0.5060 1 -> 3 -0.1303 0.1656 0.0024 0.2107 0.0694 2 -> 3 -0.0737 0.1521 -0.0011 0.1690 0.0020 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5701 -2.1391 -1.0210 7.4305 1.8174 -0.6600 8.7929 1 -> 3 1.7310 -2.0002 -1.3028 3.6439 0.7405 0.8194 4.8159 2 -> 3 1.4351 -1.5826 -1.0024 3.1259 0.5395 0.8220 4.0382 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510901089 1.64 2 0.0222749388 1.46 3 0.0131831788 1.44 4 0.0042995293 1.35 5 0.0022973920 1.28 6 0.0008638162 1.24 7 0.0003348310 1.21 8 0.0001453052 1.13 9 0.0000480637 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.85 sec ---------------------------- Energy calculation finished, energy: -7.613944994E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 8.4183E-06 Target: 1.0000E-06 converged? no Max step 2.4861E-03 Target: 1.8000E-03 converged? no RMS step 7.5861E-05 Target: 1.2000E-03 converged? yes Max grad 1.0693E-04 Target: 4.5000E-04 converged? yes RMS grad 4.6139E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.2470E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 48 is 1.726e-03 DFTD Energy: -0.2232276 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.32e-03 <<< >>> Purifying P... IDMP = 2.84e-05 <<< >>> Purifying P... IDMP = 1.61e-09 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2917706212 -757.1703579917 -757.1703579917 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1703579917 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8248375861 DISPERSION CONTRIBUTION TO ENERGY: -0.2232276461 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020925, 0.486917} ANGS QM DIPOLE MOMENT: {26.565293, 10.623883, -2.613513} (|D| = 28.729987) DEBYE MM DIPOLE MOMENT: {9.366242, 28.822580, -21.299779} (|D| = 37.042519) DEBYE TOT DIPOLE MOMENT: {35.931535, 39.446463, -23.913292} (|D| = 58.471738) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815245741 -761.3815245741 0.0004399535 2.53 2 -761.3815269765 -0.0000024023 0.0001516142 1.84 3 -761.3815272337 -0.0000002573 0.0000713585 1.77 4 -761.3815272779 -0.0000000441 0.0000279007 1.69 5 -761.3815272825 -0.0000000046 0.0000101499 1.56 6 -761.3815272831 -0.0000000006 0.0000051263 1.44 7 -761.3815272833 -0.0000000002 0.0000035265 1.47 8 -761.3815272834 -0.0000000001 0.0000020649 1.30 9 -761.3815272835 -0.0000000001 0.0000010844 1.23 10 -761.3815272835 -0.0000000000 0.0000004933 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3815272836 Singlet state 1 energy: -761.44692672127621 Singlet state 1 weight: 0.33333333333333 0.97944546245965 X56 X57 -0.16638536792766 X57 X58 -0.07001065949936 X56 X58 0.05366442728069 X56 A57 B58 0.05366442728069 X56 B57 A58 -0.03136213811625 A56 B57 X58 -0.03136213811625 B56 A57 X58 Singlet state 2 energy: -761.39450151051983 Singlet state 2 weight: 0.33333333333333 0.66895033056638 X56 A57 B58 0.66895033056638 X56 B57 A58 -0.21380293303158 X56 X58 -0.11517700943462 A56 X57 B58 -0.11517700943462 B56 X57 A58 0.09837542344999 A56 B57 X58 0.09837542344999 B56 A57 X58 0.09240941489930 X57 X58 -0.06980531106434 X56 X57 Singlet state 3 energy: -761.30315361905582 Singlet state 3 weight: 0.33333333333333 -0.46000412464632 A56 B57 X58 -0.46000412464632 B56 A57 X58 -0.45009061467092 X56 X58 -0.40678800675688 A56 X57 B58 -0.40678800675688 B56 X57 A58 0.16336295745110 X57 X58 -0.08746164790520 X56 A57 B58 -0.08746164790520 X56 B57 A58 -0.03565597767083 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44692672 2 singlet -761.39450151 0.05242521 1.42656233 869.11183594 3 singlet -761.30315362 0.14377310 3.91226452 316.91165083 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0715 7.5224 -1.2631 22.4096 2 12.7862 3.7497 2.9466 13.6466 3 12.9330 3.6807 4.1411 14.0698 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3713 -1.1370 1.1120 2.8552 0.2849 1 -> 3 1.1775 0.5662 0.1600 1.3164 0.1661 2 -> 3 0.9847 0.4954 0.0773 1.1050 0.0744 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5520 -0.5521 H 0.2096 0.2075 0.2073 C -0.3262 -0.3261 -0.3263 H 0.2466 0.2466 0.2466 H 0.1972 0.1970 0.1967 C 0.6779 0.6205 0.6148 N -0.8561 -0.8675 -0.8110 N -0.6921 -0.6975 -0.6983 C 0.8456 0.7353 0.6344 O -0.8913 -0.9221 -0.9128 C 0.1449 0.1044 0.3199 C -0.0419 -0.3648 -0.5409 H 0.2191 0.2221 0.2250 C -0.2774 0.0559 0.0108 C -0.1885 -0.1997 -0.1921 H 0.2313 0.2314 0.2314 C -0.1565 -0.1729 -0.1611 H 0.2220 0.2197 0.2177 C -0.3575 -0.2477 -0.2601 H 0.2315 0.2312 0.2309 C -0.3500 -0.2721 -0.2634 H 0.2184 0.2181 0.2177 C 0.5201 0.5536 0.5773 O -0.9202 -0.8628 -0.8527 H 0.2181 0.2180 0.2180 H 0.2241 0.2216 0.2204 H 0.2024 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1495 0.0726 -0.0699 0.1803 0.4135 1 -> 3 -0.1941 -0.0920 -0.0421 0.2189 0.2222 2 -> 3 -0.1310 -0.0624 -0.0114 0.1455 0.1545 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0141 -0.3765 0.0185 0.3772 -0.5056 1 -> 3 -0.1305 0.1657 0.0023 0.2109 0.0695 2 -> 3 -0.0739 0.1522 -0.0012 0.1692 0.0022 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5681 -2.1401 -1.0223 7.4261 1.8167 -0.6585 8.7885 1 -> 3 1.7290 -1.9992 -1.3032 3.6411 0.7393 0.8185 4.8123 2 -> 3 1.4354 -1.5838 -1.0040 3.1274 0.5394 0.8220 4.0403 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510817269 1.52 2 0.0222854801 1.44 3 0.0131919198 1.45 4 0.0043008424 1.35 5 0.0022963821 1.29 6 0.0008638219 1.29 7 0.0003349149 1.27 8 0.0001453630 1.25 9 0.0000480850 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.47 sec ---------------------------- Energy calculation finished, energy: -7.613945015E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 2.0811E-06 Target: 1.0000E-06 converged? no Max step 1.2206E-02 Target: 1.8000E-03 converged? no RMS step 3.1583E-04 Target: 1.2000E-03 converged? yes Max grad 1.6585E-04 Target: 4.5000E-04 converged? yes RMS grad 5.7899E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.0100E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 49 is 1.958e-03 **** resetting density **** DFTD Energy: -0.2232349 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.26e-14 <<< 1 0.2896897095 -757.1710711168 -757.1710711168 0.97 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710711168 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255507112 DISPERSION CONTRIBUTION TO ENERGY: -0.2232349395 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020927, 0.486916} ANGS QM DIPOLE MOMENT: {26.599260, 10.651741, -2.617305} (|D| = 28.772044) DEBYE MM DIPOLE MOMENT: {9.361871, 28.822646, -21.291706} (|D| = 37.036824) DEBYE TOT DIPOLE MOMENT: {35.961132, 39.474387, -23.909011} (|D| = 58.507017) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3815006765 -761.3815006765 0.0005605472 2.46 2 -761.3815035138 -0.0000028373 0.0001907100 2.09 3 -761.3815038210 -0.0000003072 0.0000753344 1.69 4 -761.3815038721 -0.0000000511 0.0000270284 1.65 5 -761.3815038767 -0.0000000046 0.0000099177 1.64 6 -761.3815038773 -0.0000000006 0.0000041545 1.48 7 -761.3815038774 -0.0000000001 0.0000022821 1.39 8 -761.3815038775 -0.0000000001 0.0000012228 1.53 9 -761.3815038776 -0.0000000001 0.0000007355 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3815038774 Singlet state 1 energy: -761.44689568496710 Singlet state 1 weight: 0.33333333333333 0.97944089441368 X56 X57 -0.16645229911036 X57 X58 -0.06991197039686 X56 X58 0.05369637807218 X56 A57 B58 0.05369637807218 X56 B57 A58 -0.03132882815237 A56 B57 X58 -0.03132882815237 B56 A57 X58 Singlet state 2 energy: -761.39451019298667 Singlet state 2 weight: 0.33333333333333 0.66900775769788 X56 A57 B58 0.66900775769788 X56 B57 A58 -0.21373970832157 X56 X58 -0.11504029401908 A56 X57 B58 -0.11504029401908 B56 X57 A58 0.09821619925833 A56 B57 X58 0.09821619925833 B56 A57 X58 0.09238405200680 X57 X58 -0.06983109774331 X56 X57 Singlet state 3 energy: -761.30310575426427 Singlet state 3 weight: 0.33333333333333 -0.46048291992562 A56 B57 X58 -0.46048291992562 B56 A57 X58 -0.44963505913919 X56 X58 -0.40658047394327 A56 X57 B58 -0.40658047394327 B56 X57 A58 0.16318485314452 X57 X58 -0.08726147145466 X56 A57 B58 -0.08726147145466 X56 B57 A58 -0.03557366759129 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44689568 2 singlet -761.39451019 0.05238549 1.42548153 869.77079813 3 singlet -761.30310575 0.14378993 3.91272244 316.87456102 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0713 7.5274 -1.2670 22.4113 2 12.7778 3.7520 2.9486 13.6398 3 12.9259 3.6845 4.1428 14.0648 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.3699 -1.1361 1.1121 2.8537 0.2844 1 -> 3 1.1770 0.5666 0.1599 1.3161 0.1660 2 -> 3 0.9854 0.4962 0.0774 1.1060 0.0745 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5520 -0.5521 H 0.2097 0.2075 0.2073 C -0.3262 -0.3261 -0.3263 H 0.2466 0.2467 0.2467 H 0.1971 0.1969 0.1966 C 0.6780 0.6205 0.6149 N -0.8560 -0.8674 -0.8109 N -0.6922 -0.6976 -0.6984 C 0.8457 0.7353 0.6344 O -0.8913 -0.9221 -0.9129 C 0.1450 0.1044 0.3199 C -0.0418 -0.3649 -0.5410 H 0.2191 0.2221 0.2250 C -0.2770 0.0564 0.0113 C -0.1893 -0.2004 -0.1929 H 0.2313 0.2314 0.2314 C -0.1566 -0.1728 -0.1611 H 0.2220 0.2196 0.2177 C -0.3575 -0.2475 -0.2599 H 0.2316 0.2312 0.2309 C -0.3499 -0.2721 -0.2633 H 0.2184 0.2181 0.2178 C 0.5201 0.5537 0.5774 O -0.9202 -0.8627 -0.8527 H 0.2180 0.2180 0.2180 H 0.2241 0.2216 0.2205 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.1493 0.0725 -0.0699 0.1801 0.4128 1 -> 3 -0.1941 -0.0921 -0.0420 0.2189 0.2221 2 -> 3 -0.1311 -0.0625 -0.0114 0.1456 0.1547 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0141 -0.3762 0.0187 0.3770 -0.5053 1 -> 3 -0.1307 0.1658 0.0022 0.2111 0.0696 2 -> 3 -0.0741 0.1524 -0.0013 0.1695 0.0023 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 3.5666 -2.1409 -1.0237 7.4230 1.8161 -0.6574 8.7854 1 -> 3 1.7268 -1.9981 -1.3036 3.6378 0.7379 0.8180 4.8084 2 -> 3 1.4355 -1.5849 -1.0057 3.1281 0.5393 0.8223 4.0418 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510732081 1.57 2 0.0222941239 1.48 3 0.0131982836 1.40 4 0.0043014512 1.44 5 0.0022952370 1.29 6 0.0008635892 1.27 7 0.0003348565 1.21 8 0.0001453468 1.12 9 0.0000480791 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.83 sec ---------------------------- Energy calculation finished, energy: -7.613945102E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 8.6825E-06 Target: 1.0000E-06 converged? no Max step 1.4088E-02 Target: 1.8000E-03 converged? no RMS step 3.7258E-04 Target: 1.2000E-03 converged? yes Max grad 2.2356E-04 Target: 4.5000E-04 converged? yes RMS grad 7.2390E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.3827E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 50 is 5.377e-03 DFTD Energy: -0.2232322 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.53e-03 <<< >>> Purifying P... IDMP = 2.93e-06 <<< >>> Purifying P... IDMP = 1.71e-11 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2908927033 -757.1706942687 -757.1706942687 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1706942687 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8251738631 DISPERSION CONTRIBUTION TO ENERGY: -0.2232322153 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020934, 0.486914} ANGS QM DIPOLE MOMENT: {26.590240, 10.674477, -2.627219} (|D| = 28.773036) DEBYE MM DIPOLE MOMENT: {9.353969, 28.833776, -21.271158} (|D| = 37.031682) DEBYE TOT DIPOLE MOMENT: {35.944209, 39.508253, -23.898376} (|D| = 58.515131) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814231673 -761.3814231673 0.0015401152 2.47 2 -761.3814445364 -0.0000213691 0.0005280184 1.90 3 -761.3814468526 -0.0000023162 0.0002089080 1.79 4 -761.3814472361 -0.0000003835 0.0000754405 1.75 5 -761.3814472673 -0.0000000312 0.0000278465 1.85 6 -761.3814472711 -0.0000000038 0.0000136951 1.69 7 -761.3814472720 -0.0000000009 0.0000066271 1.66 8 -761.3814472722 -0.0000000002 0.0000031341 1.65 9 -761.3814472722 0.0000000000 0.0000013498 1.34 10 -761.3814472722 -0.0000000000 0.0000006375 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3814472725 Singlet state 1 energy: -761.44674164091543 Singlet state 1 weight: 0.33333333333333 0.97937267971014 X56 X57 -0.16673162799515 X57 X58 -0.06986848563574 X56 X58 0.05393651131524 X56 A57 B58 0.05393651131524 X56 B57 A58 -0.03131442563839 A56 B57 X58 -0.03131442563839 B56 A57 X58 Singlet state 2 energy: -761.39451044659722 Singlet state 2 weight: 0.33333333333333 -0.66903636045432 X56 A57 B58 -0.66903636045432 X56 B57 A58 0.21365530019395 X56 X58 0.11494582591175 A56 X57 B58 0.11494582591175 B56 X57 A58 -0.09807899972265 A56 B57 X58 -0.09807899972265 B56 A57 X58 -0.09248575257082 X57 X58 0.07010298772704 X56 X57 Singlet state 3 energy: -761.30308973008334 Singlet state 3 weight: 0.33333333333333 0.46151478573968 A56 B57 X58 0.46151478573968 B56 A57 X58 0.44924088066345 X56 X58 0.40568197822002 A56 X57 B58 0.40568197822002 B56 X57 A58 -0.16330914878961 X57 X58 0.08691868239502 X56 A57 B58 0.08691868239502 X56 B57 A58 0.03543315602762 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44674164 2 singlet -761.39451045 0.05223119 1.42128288 872.34021287 3 singlet -761.30308973 0.14365191 3.90896673 317.17901214 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0645 7.5401 -1.2748 22.4096 2 12.7689 3.7662 2.9451 13.6346 3 12.9065 3.6961 4.1458 14.0509 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3679 1.1346 -1.1126 2.8517 0.2832 1 -> 3 -1.1757 -0.5677 -0.1598 1.3153 0.1657 2 -> 3 0.9886 0.4991 0.0775 1.1102 0.0751 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5519 -0.5521 H 0.2096 0.2075 0.2072 C -0.3264 -0.3263 -0.3265 H 0.2469 0.2469 0.2469 H 0.1971 0.1970 0.1966 C 0.6777 0.6202 0.6145 N -0.8559 -0.8673 -0.8109 N -0.6917 -0.6970 -0.6979 C 0.8455 0.7352 0.6344 O -0.8913 -0.9221 -0.9129 C 0.1448 0.1039 0.3194 C -0.0417 -0.3648 -0.5415 H 0.2190 0.2220 0.2249 C -0.2762 0.0573 0.0126 C -0.1911 -0.2022 -0.1947 H 0.2314 0.2315 0.2314 C -0.1563 -0.1724 -0.1608 H 0.2219 0.2195 0.2176 C -0.3572 -0.2471 -0.2593 H 0.2316 0.2312 0.2309 C -0.3499 -0.2722 -0.2633 H 0.2184 0.2181 0.2178 C 0.5203 0.5539 0.5776 O -0.9199 -0.8624 -0.8523 H 0.2179 0.2179 0.2179 H 0.2242 0.2217 0.2205 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1488 -0.0722 0.0697 0.1795 0.4113 1 -> 3 0.1936 0.0922 0.0420 0.2185 0.2216 2 -> 3 -0.1313 -0.0628 -0.0115 0.1460 0.1554 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0140 0.3757 -0.0195 0.3765 -0.5054 1 -> 3 0.1310 -0.1658 -0.0017 0.2114 0.0696 2 -> 3 -0.0746 0.1529 -0.0017 0.1702 0.0024 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5618 2.1405 1.0265 -7.4122 -1.8143 0.6570 8.7742 1 -> 3 -1.7214 1.9953 1.3045 -3.6301 -0.7343 -0.8148 4.7986 2 -> 3 1.4360 -1.5878 -1.0101 3.1300 0.5388 0.8217 4.0455 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510082838 1.65 2 0.0222556786 1.61 3 0.0131562298 1.44 4 0.0042706087 1.36 5 0.0022868577 1.32 6 0.0008552478 1.30 7 0.0003314123 1.17 8 0.0001436558 1.20 9 0.0000474882 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.15 sec ---------------------------- Energy calculation finished, energy: -7.613945104E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 2.5361E-07 Target: 1.0000E-06 converged? yes Max step 3.8921E-02 Target: 1.8000E-03 converged? no RMS step 1.0283E-03 Target: 1.2000E-03 converged? yes Max grad 8.9011E-04 Target: 4.5000E-04 converged? no RMS grad 1.6344E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.9604E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 51 is 8.483e-04 DFTD Energy: -0.2232410 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.31e-03 <<< >>> Purifying P... IDMP = 2.25e-06 <<< >>> Purifying P... IDMP = 9.58e-12 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.2905066476 -757.1709925719 -757.1709925719 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709925719 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254721664 DISPERSION CONTRIBUTION TO ENERGY: -0.2232410414 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020932, 0.486914} ANGS QM DIPOLE MOMENT: {26.588503, 10.669831, -2.624898} (|D| = 28.769495) DEBYE MM DIPOLE MOMENT: {9.347865, 28.832850, -21.270741} (|D| = 37.029181) DEBYE TOT DIPOLE MOMENT: {35.936368, 39.502681, -23.895639} (|D| = 58.505435) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814525401 -761.3814525401 0.0002217471 2.41 2 -761.3814534610 -0.0000009208 0.0001348525 2.07 3 -761.3814535549 -0.0000000939 0.0000383717 1.70 4 -761.3814535743 -0.0000000195 0.0000306213 1.52 5 -761.3814535770 -0.0000000027 0.0000070683 1.43 6 -761.3814535776 -0.0000000006 0.0000051456 1.37 7 -761.3814535779 -0.0000000003 0.0000020527 1.36 8 -761.3814535780 -0.0000000001 0.0000011592 1.50 9 -761.3814535780 -0.0000000001 0.0000006533 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3814535774 Singlet state 1 energy: -761.44677960268564 Singlet state 1 weight: 0.33333333333333 0.97939552188799 X56 X57 -0.16664749862404 X57 X58 -0.06983092855078 X56 X58 0.05390747109176 X56 A57 B58 0.05390747109176 X56 B57 A58 -0.03127305438579 A56 B57 X58 -0.03127305438579 B56 A57 X58 Singlet state 2 energy: -761.39452237817329 Singlet state 2 weight: 0.33333333333333 -0.66906719226885 X56 A57 B58 -0.66906719226885 X56 B57 A58 0.21367165209051 X56 X58 0.11483968670441 A56 X57 B58 0.11483968670441 B56 X57 A58 -0.09800315615639 A56 B57 X58 -0.09800315615639 B56 A57 X58 -0.09244095565279 X57 X58 0.07008376953256 X56 X57 Singlet state 3 energy: -761.30305875146541 Singlet state 3 weight: 0.33333333333333 0.46149980648783 A56 B57 X58 0.46149980648783 B56 A57 X58 0.44906173305073 X56 X58 0.40584531216966 A56 X57 B58 0.40584531216966 B56 X57 A58 -0.16310805162096 X57 X58 0.08688937200790 X56 A57 B58 0.08688937200790 X56 B57 A58 0.03542343677915 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44677960 2 singlet -761.39452238 0.05225722 1.42199119 871.90568568 3 singlet -761.30305875 0.14372085 3.91084270 317.02686690 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0635 7.5385 -1.2736 22.4081 2 12.7654 3.7628 2.9472 13.6308 3 12.9062 3.6941 4.1461 14.0501 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3680 1.1347 -1.1125 2.8518 0.2833 1 -> 3 -1.1758 -0.5676 -0.1597 1.3153 0.1658 2 -> 3 0.9878 0.4985 0.0775 1.1092 0.0750 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5520 -0.5521 H 0.2096 0.2075 0.2073 C -0.3263 -0.3262 -0.3264 H 0.2468 0.2468 0.2468 H 0.1971 0.1969 0.1966 C 0.6779 0.6205 0.6148 N -0.8559 -0.8673 -0.8109 N -0.6920 -0.6974 -0.6983 C 0.8456 0.7353 0.6344 O -0.8913 -0.9221 -0.9129 C 0.1449 0.1041 0.3197 C -0.0417 -0.3648 -0.5414 H 0.2190 0.2220 0.2249 C -0.2762 0.0573 0.0125 C -0.1909 -0.2019 -0.1944 H 0.2313 0.2315 0.2314 C -0.1564 -0.1726 -0.1609 H 0.2218 0.2195 0.2175 C -0.3572 -0.2471 -0.2594 H 0.2316 0.2313 0.2309 C -0.3499 -0.2721 -0.2633 H 0.2184 0.2181 0.2177 C 0.5202 0.5539 0.5775 O -0.9201 -0.8626 -0.8524 H 0.2179 0.2179 0.2179 H 0.2242 0.2217 0.2205 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1489 -0.0722 0.0697 0.1796 0.4114 1 -> 3 0.1937 0.0922 0.0420 0.2186 0.2217 2 -> 3 -0.1313 -0.0627 -0.0115 0.1460 0.1553 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0139 0.3757 -0.0193 0.3765 -0.5053 1 -> 3 0.1311 -0.1660 -0.0018 0.2115 0.0697 2 -> 3 -0.0746 0.1529 -0.0017 0.1702 0.0024 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5635 2.1402 1.0260 -7.4156 -1.8151 0.6573 8.7778 1 -> 3 -1.7218 1.9955 1.3044 -3.6303 -0.7347 -0.8156 4.7992 2 -> 3 1.4357 -1.5873 -1.0095 3.1289 0.5389 0.8221 4.0443 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510255105 1.66 2 0.0222710859 1.63 3 0.0131701963 1.43 4 0.0042795984 1.36 5 0.0022886112 1.29 6 0.0008574229 1.24 7 0.0003322616 1.37 8 0.0001440723 1.20 9 0.0000476304 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.07 sec ---------------------------- Energy calculation finished, energy: -7.613945224E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 1.1932E-05 Target: 1.0000E-06 converged? no Max step 5.2338E-03 Target: 1.8000E-03 converged? no RMS step 1.4578E-04 Target: 1.2000E-03 converged? yes Max grad 9.2337E-05 Target: 4.5000E-04 converged? yes RMS grad 4.8855E-06 Target: 3.0000E-04 converged? yes Predicted step length 8.7847E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 52 is 3.680e-04 DFTD Energy: -0.2232420 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.27e-03 <<< >>> Purifying P... IDMP = 2.04e-06 <<< >>> Purifying P... IDMP = 4.33e-15 <<< 1 0.2904284765 -757.1710774263 -757.1710774263 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710774263 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255570207 DISPERSION CONTRIBUTION TO ENERGY: -0.2232420189 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020932, 0.486914} ANGS QM DIPOLE MOMENT: {26.587942, 10.668170, -2.624490} (|D| = 28.768323) DEBYE MM DIPOLE MOMENT: {9.345689, 28.835659, -21.271456} (|D| = 37.031230) DEBYE TOT DIPOLE MOMENT: {35.933631, 39.503829, -23.895946} (|D| = 58.504654) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814608826 -761.3814608826 0.0001291266 2.57 2 -761.3814610783 -0.0000001957 0.0000405641 1.66 3 -761.3814610980 -0.0000000197 0.0000208575 1.55 4 -761.3814611014 -0.0000000034 0.0000076902 1.52 5 -761.3814611020 -0.0000000006 0.0000028893 1.52 6 -761.3814611021 -0.0000000001 0.0000017457 1.34 7 -761.3814611022 -0.0000000000 0.0000012037 1.30 8 -761.3814611022 0.0000000000 0.0000006945 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3814611018 Singlet state 1 energy: -761.44678990759280 Singlet state 1 weight: 0.33333333333333 0.97939637314299 X56 X57 -0.16662580854429 X57 X58 -0.06984488100557 X56 X58 0.05392941696375 X56 A57 B58 0.05392941696375 X56 B57 A58 -0.03125941331901 A56 B57 X58 -0.03125941331901 B56 A57 X58 Singlet state 2 energy: -761.39453023125861 Singlet state 2 weight: 0.33333333333333 -0.66906626873487 X56 A57 B58 -0.66906626873487 X56 B57 A58 0.21368775863365 X56 X58 0.11481291610210 A56 X57 B58 0.11481291610210 B56 X57 A58 -0.09800686797433 A56 B57 X58 -0.09800686797433 B56 A57 X58 -0.09244575815474 X57 X58 0.07012329102158 X56 X57 Singlet state 3 energy: -761.30306316660221 Singlet state 3 weight: 0.33333333333333 0.46148513027392 A56 B57 X58 0.46148513027392 B56 A57 X58 0.44907836148159 X56 X58 0.40585658673018 A56 X57 B58 0.40585658673018 B56 X57 A58 -0.16309390710866 X57 X58 0.08688379345365 X56 A57 B58 0.08688379345365 X56 B57 A58 0.03542917824112 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44678991 2 singlet -761.39453023 0.05225968 1.42205791 871.86477924 3 singlet -761.30306317 0.14372674 3.91100297 317.01387547 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0619 7.5376 -1.2725 22.4062 2 12.7653 3.7623 2.9473 13.6307 3 12.9054 3.6932 4.1467 14.0493 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3684 1.1350 -1.1125 2.8522 0.2834 1 -> 3 -1.1758 -0.5675 -0.1597 1.3153 0.1658 2 -> 3 0.9877 0.4984 0.0775 1.1090 0.0750 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5520 -0.5522 H 0.2096 0.2074 0.2072 C -0.3263 -0.3262 -0.3264 H 0.2468 0.2468 0.2468 H 0.1971 0.1969 0.1966 C 0.6780 0.6205 0.6149 N -0.8559 -0.8673 -0.8109 N -0.6921 -0.6975 -0.6984 C 0.8456 0.7353 0.6344 O -0.8913 -0.9221 -0.9129 C 0.1450 0.1041 0.3198 C -0.0417 -0.3648 -0.5415 H 0.2190 0.2220 0.2249 C -0.2762 0.0573 0.0125 C -0.1907 -0.2018 -0.1943 H 0.2313 0.2315 0.2314 C -0.1564 -0.1726 -0.1609 H 0.2218 0.2194 0.2175 C -0.3571 -0.2471 -0.2594 H 0.2316 0.2313 0.2310 C -0.3499 -0.2721 -0.2633 H 0.2184 0.2181 0.2177 C 0.5202 0.5538 0.5774 O -0.9202 -0.8626 -0.8525 H 0.2180 0.2180 0.2179 H 0.2242 0.2217 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1489 -0.0722 0.0697 0.1796 0.4115 1 -> 3 0.1937 0.0922 0.0420 0.2186 0.2217 2 -> 3 -0.1313 -0.0627 -0.0115 0.1459 0.1552 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0139 0.3758 -0.0192 0.3765 -0.5054 1 -> 3 0.1311 -0.1660 -0.0018 0.2116 0.0697 2 -> 3 -0.0746 0.1529 -0.0016 0.1702 0.0024 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5643 2.1399 1.0257 -7.4173 -1.8155 0.6578 8.7795 1 -> 3 -1.7221 1.9957 1.3043 -3.6305 -0.7350 -0.8157 4.7995 2 -> 3 1.4356 -1.5872 -1.0093 3.1284 0.5389 0.8221 4.0438 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510270544 1.63 2 0.0222689834 1.51 3 0.0131674864 1.41 4 0.0042787886 1.36 5 0.0022886303 1.31 6 0.0008572146 1.32 7 0.0003321447 1.28 8 0.0001440077 1.13 9 0.0000476081 1.14 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.89 sec ---------------------------- Energy calculation finished, energy: -7.613945302E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 7.8531E-06 Target: 1.0000E-06 converged? no Max step 1.8593E-03 Target: 1.8000E-03 converged? no RMS step 6.5328E-05 Target: 1.2000E-03 converged? yes Max grad 1.1967E-04 Target: 4.5000E-04 converged? yes RMS grad 4.4487E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.5913E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 53 is 8.457e-04 DFTD Energy: -0.2232380 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.49e-03 <<< >>> Purifying P... IDMP = 2.77e-06 <<< >>> Purifying P... IDMP = 3.00e-15 <<< 1 0.2906645899 -757.1711288923 -757.1711288923 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1711288923 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8256084867 DISPERSION CONTRIBUTION TO ENERGY: -0.2232380465 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020933, 0.486914} ANGS QM DIPOLE MOMENT: {26.586553, 10.669903, -2.626118} (|D| = 28.767831) DEBYE MM DIPOLE MOMENT: {9.347843, 28.839486, -21.272338} (|D| = 37.035260) DEBYE TOT DIPOLE MOMENT: {35.934396, 39.509388, -23.898456} (|D| = 58.509903) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814506011 -761.3814506011 0.0002545005 2.82 2 -761.3814514303 -0.0000008291 0.0000989290 1.76 3 -761.3814515212 -0.0000000909 0.0000378927 1.79 4 -761.3814515372 -0.0000000161 0.0000186994 1.65 5 -761.3814515391 -0.0000000019 0.0000057753 1.60 6 -761.3814515394 -0.0000000003 0.0000024933 1.52 7 -761.3814515395 -0.0000000001 0.0000010950 1.34 8 -761.3814515396 -0.0000000001 0.0000007827 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3814515397 Singlet state 1 energy: -761.44675225110961 Singlet state 1 weight: 0.33333333333333 0.97937443109346 X56 X57 -0.16668537705882 X57 X58 -0.06987505395450 X56 X58 0.05401434960207 X56 A57 B58 0.05401434960207 X56 B57 A58 -0.03125484623622 A56 B57 X58 -0.03125484623622 B56 A57 X58 Singlet state 2 energy: -761.39452833688495 Singlet state 2 weight: 0.33333333333333 -0.66905829691471 X56 A57 B58 -0.66905829691471 X56 B57 A58 0.21367605288028 X56 X58 0.11479034597915 A56 X57 B58 0.11479034597915 B56 X57 A58 -0.09804052804033 A56 B57 X58 -0.09804052804033 B56 A57 X58 -0.09248717584649 X57 X58 0.07023617338487 X56 X57 Singlet state 3 energy: -761.30307403099550 Singlet state 3 weight: 0.33333333333333 0.46164895754768 A56 B57 X58 0.46164895754768 B56 A57 X58 0.44913830251997 X56 X58 0.40563229985869 A56 X57 B58 0.40563229985869 B56 X57 A58 -0.16319940437915 X57 X58 0.08680650117018 X56 A57 B58 0.08680650117018 X56 B57 A58 0.03543101666526 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44675225 2 singlet -761.39452834 0.05222391 1.42108478 872.46181843 3 singlet -761.30307403 0.14367822 3.90968265 317.12093269 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0599 7.5383 -1.2729 22.4046 2 12.7657 3.7647 2.9456 13.6313 3 12.9016 3.6942 4.1475 14.0463 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3686 1.1351 -1.1125 2.8525 0.2833 1 -> 3 -1.1754 -0.5675 -0.1598 1.3150 0.1656 2 -> 3 0.9884 0.4989 0.0775 1.1099 0.0751 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5511 -0.5520 -0.5522 H 0.2095 0.2074 0.2072 C -0.3263 -0.3262 -0.3264 H 0.2468 0.2468 0.2469 H 0.1971 0.1969 0.1966 C 0.6779 0.6205 0.6148 N -0.8559 -0.8673 -0.8110 N -0.6921 -0.6974 -0.6983 C 0.8456 0.7353 0.6343 O -0.8913 -0.9221 -0.9129 C 0.1449 0.1041 0.3198 C -0.0417 -0.3647 -0.5417 H 0.2190 0.2220 0.2249 C -0.2760 0.0574 0.0128 C -0.1909 -0.2019 -0.1944 H 0.2314 0.2315 0.2314 C -0.1563 -0.1725 -0.1609 H 0.2217 0.2193 0.2174 C -0.3571 -0.2471 -0.2594 H 0.2317 0.2313 0.2310 C -0.3499 -0.2722 -0.2632 H 0.2183 0.2181 0.2177 C 0.5201 0.5538 0.5774 O -0.9202 -0.8627 -0.8525 H 0.2181 0.2180 0.2180 H 0.2242 0.2217 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1488 -0.0722 0.0697 0.1795 0.4114 1 -> 3 0.1936 0.0922 0.0420 0.2185 0.2215 2 -> 3 -0.1313 -0.0628 -0.0115 0.1460 0.1554 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0139 0.3757 -0.0192 0.3764 -0.5056 1 -> 3 0.1312 -0.1660 -0.0017 0.2116 0.0697 2 -> 3 -0.0747 0.1531 -0.0017 0.1703 0.0024 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5647 2.1387 1.0256 -7.4173 -1.8159 0.6587 8.7796 1 -> 3 -1.7215 1.9951 1.3043 -3.6294 -0.7347 -0.8146 4.7980 2 -> 3 1.4356 -1.5877 -1.0099 3.1287 0.5388 0.8219 4.0443 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510131270 1.67 2 0.0222532541 1.54 3 0.0131494342 1.38 4 0.0042676537 1.36 5 0.0022865905 1.32 6 0.0008543369 1.56 7 0.0003309169 1.32 8 0.0001433885 1.12 9 0.0000473946 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.89 sec ---------------------------- Energy calculation finished, energy: -7.613945283E+02 Converting Cartesians to HDLC Testing convergence in cycle 54 Energy 1.8944E-06 Target: 1.0000E-06 converged? no Max step 5.6069E-03 Target: 1.8000E-03 converged? no RMS step 1.9271E-04 Target: 1.2000E-03 converged? yes Max grad 3.1691E-04 Target: 4.5000E-04 converged? yes RMS grad 6.0478E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.9299E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 54 is 1.977e-03 DFTD Energy: -0.2232435 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.07e-03 <<< >>> Purifying P... IDMP = 5.37e-06 <<< >>> Purifying P... IDMP = 5.47e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2904387330 -757.1716630043 -757.1716630043 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1716630043 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8261425987 DISPERSION CONTRIBUTION TO ENERGY: -0.2232435224 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020936, 0.486914} ANGS QM DIPOLE MOMENT: {26.581519, 10.673678, -2.626083} (|D| = 28.764577) DEBYE MM DIPOLE MOMENT: {9.350612, 28.846024, -21.274042} (|D| = 37.042029) DEBYE TOT DIPOLE MOMENT: {35.932131, 39.519702, -23.900125} (|D| = 58.516159) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814081514 -761.3814081514 0.0006438627 2.71 2 -761.3814120276 -0.0000038762 0.0002384466 1.91 3 -761.3814124656 -0.0000004379 0.0000926510 1.68 4 -761.3814125475 -0.0000000819 0.0000435080 1.62 5 -761.3814125571 -0.0000000097 0.0000116529 1.54 6 -761.3814125587 -0.0000000016 0.0000058682 1.46 7 -761.3814125592 -0.0000000005 0.0000032759 1.40 8 -761.3814125594 -0.0000000002 0.0000019808 1.35 9 -761.3814125596 -0.0000000002 0.0000012254 1.28 10 -761.3814125596 -0.0000000001 0.0000005697 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3814125593 Singlet state 1 energy: -761.44670797097467 Singlet state 1 weight: 0.33333333333333 0.97936768894935 X56 X57 -0.16675255501395 X57 X58 -0.06976424356895 X56 X58 0.05407932992898 X56 A57 B58 0.05407932992898 X56 B57 A58 -0.03120213554632 A56 B57 X58 -0.03120213554632 B56 A57 X58 Singlet state 2 energy: -761.39452987637117 Singlet state 2 weight: 0.33333333333333 -0.66913541567647 X56 A57 B58 -0.66913541567647 X56 B57 A58 0.21357352344796 X56 X58 0.11456836574108 A56 X57 B58 0.11456836574108 B56 X57 A58 -0.09787675586772 A56 B57 X58 -0.09787675586772 B56 A57 X58 -0.09244748290674 X57 X58 0.07031261924901 X56 X57 Singlet state 3 energy: -761.30299983064242 Singlet state 3 weight: 0.33333333333333 0.46223520650058 A56 B57 X58 0.46223520650058 B56 A57 X58 0.44863536535064 X56 X58 0.40535020668556 A56 X57 B58 0.40535020668556 B56 X57 A58 -0.16300270049500 X57 X58 0.08650555688057 X56 A57 B58 0.08650555688057 X56 B57 A58 0.03535043802094 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44670797 2 singlet -761.39452988 0.05217809 1.41983796 873.22796120 3 singlet -761.30299983 0.14370814 3.91049682 317.05490771 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0622 7.5427 -1.2765 22.4084 2 12.7574 3.7654 2.9487 13.6244 3 12.8937 3.6967 4.1503 14.0406 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3676 1.1346 -1.1122 2.8513 0.2828 1 -> 3 -1.1743 -0.5678 -0.1599 1.3141 0.1655 2 -> 3 0.9891 0.4998 0.0778 1.1110 0.0753 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5512 -0.5522 -0.5524 H 0.2095 0.2073 0.2071 C -0.3263 -0.3262 -0.3264 H 0.2468 0.2468 0.2469 H 0.1970 0.1968 0.1965 C 0.6782 0.6208 0.6152 N -0.8559 -0.8672 -0.8110 N -0.6925 -0.6978 -0.6987 C 0.8457 0.7353 0.6344 O -0.8913 -0.9221 -0.9129 C 0.1451 0.1040 0.3200 C -0.0416 -0.3647 -0.5419 H 0.2190 0.2219 0.2248 C -0.2754 0.0580 0.0136 C -0.1915 -0.2025 -0.1949 H 0.2314 0.2315 0.2315 C -0.1565 -0.1726 -0.1610 H 0.2216 0.2192 0.2173 C -0.3571 -0.2470 -0.2593 H 0.2317 0.2314 0.2310 C -0.3498 -0.2721 -0.2631 H 0.2184 0.2181 0.2178 C 0.5201 0.5538 0.5775 O -0.9204 -0.8628 -0.8526 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1486 -0.0721 0.0696 0.1793 0.4107 1 -> 3 0.1935 0.0923 0.0420 0.2184 0.2213 2 -> 3 -0.1314 -0.0629 -0.0116 0.1462 0.1556 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3754 -0.0193 0.3762 -0.5053 1 -> 3 0.1316 -0.1661 -0.0016 0.2119 0.0700 2 -> 3 -0.0751 0.1533 -0.0018 0.1707 0.0026 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5656 2.1380 1.0265 -7.4176 -1.8170 0.6584 8.7803 1 -> 3 -1.7193 1.9934 1.3044 -3.6252 -0.7335 -0.8129 4.7929 2 -> 3 1.4355 -1.5891 -1.0116 3.1293 0.5385 0.8218 4.0456 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510069834 1.61 2 0.0222624971 1.50 3 0.0131523468 1.46 4 0.0042656208 1.60 5 0.0022847111 1.31 6 0.0008531989 1.26 7 0.0003304258 1.26 8 0.0001431423 1.48 9 0.0000473090 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.33 sec ---------------------------- Energy calculation finished, energy: -7.613945299E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 55 Energy 1.5395E-06 Target: 1.0000E-06 converged? no Max step 1.4513E-02 Target: 1.8000E-03 converged? no RMS step 4.4099E-04 Target: 1.2000E-03 converged? yes Max grad 3.2875E-04 Target: 4.5000E-04 converged? yes RMS grad 1.2055E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.5983E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 55 is 6.443e-04 DFTD Energy: -0.2232364 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.14e-03 <<< >>> Purifying P... IDMP = 5.99e-06 <<< >>> Purifying P... IDMP = 7.14e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2907670760 -757.1714645257 -757.1714645257 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1714645257 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8259441201 DISPERSION CONTRIBUTION TO ENERGY: -0.2232363643 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020936, 0.486914} ANGS QM DIPOLE MOMENT: {26.582577, 10.676803, -2.627129} (|D| = 28.766810) DEBYE MM DIPOLE MOMENT: {9.357978, 28.841634, -21.274924} (|D| = 37.040977) DEBYE TOT DIPOLE MOMENT: {35.940556, 39.518437, -23.902053} (|D| = 58.521266) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814321742 -761.3814321742 0.0001746125 2.52 2 -761.3814326920 -0.0000005178 0.0001055221 1.83 3 -761.3814327450 -0.0000000530 0.0000309425 1.58 4 -761.3814327560 -0.0000000110 0.0000236925 1.51 5 -761.3814327573 -0.0000000013 0.0000057572 1.42 6 -761.3814327575 -0.0000000002 0.0000037386 1.40 7 -761.3814327576 -0.0000000000 0.0000014458 1.50 8 -761.3814327576 -0.0000000000 0.0000010122 1.27 9 -761.3814327576 0.0000000000 0.0000004926 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3814327584 Singlet state 1 energy: -761.44669822536252 Singlet state 1 weight: 0.33333333333333 0.97934562018228 X56 X57 -0.16681828583146 X57 X58 -0.06981402426359 X56 X58 0.05412664818579 X56 A57 B58 0.05412664818579 X56 B57 A58 -0.03122829231945 A56 B57 X58 -0.03122829231945 B56 A57 X58 Singlet state 2 energy: -761.39454501936734 Singlet state 2 weight: 0.33333333333333 -0.66910460222530 X56 A57 B58 -0.66910460222530 X56 B57 A58 0.21357352344257 X56 X58 0.11464145370454 A56 X57 B58 0.11464145370454 B56 X57 A58 -0.09795834112617 A56 B57 X58 -0.09795834112617 B56 A57 X58 -0.09249834200207 X57 X58 0.07036668505537 X56 X57 Singlet state 3 energy: -761.30305503038949 Singlet state 3 weight: 0.33333333333333 0.46224031533682 A56 B57 X58 0.46224031533682 B56 A57 X58 0.44881790520407 X56 X58 0.40520300570287 A56 X57 B58 0.40520300570287 B56 X57 A58 -0.16318195844407 X57 X58 0.08652162359845 X56 A57 B58 0.08652162359845 X56 B57 A58 0.03536924935202 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44669823 2 singlet -761.39454502 0.05215321 1.41916071 873.64468398 3 singlet -761.30305503 0.14364319 3.90872956 317.19825766 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0616 7.5430 -1.2765 22.4080 2 12.7607 3.7681 2.9468 13.6278 3 12.8934 3.6980 4.1505 14.0407 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3678 1.1346 -1.1124 2.8516 0.2827 1 -> 3 -1.1742 -0.5679 -0.1600 1.3141 0.1654 2 -> 3 0.9898 0.5003 0.0778 1.1118 0.0754 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5512 -0.5522 -0.5523 H 0.2095 0.2073 0.2071 C -0.3263 -0.3262 -0.3264 H 0.2469 0.2469 0.2469 H 0.1970 0.1969 0.1965 C 0.6780 0.6206 0.6149 N -0.8559 -0.8673 -0.8110 N -0.6922 -0.6976 -0.6985 C 0.8457 0.7353 0.6344 O -0.8913 -0.9221 -0.9130 C 0.1450 0.1039 0.3198 C -0.0416 -0.3646 -0.5419 H 0.2190 0.2219 0.2248 C -0.2754 0.0580 0.0137 C -0.1916 -0.2026 -0.1951 H 0.2314 0.2315 0.2315 C -0.1564 -0.1725 -0.1609 H 0.2216 0.2193 0.2173 C -0.3572 -0.2470 -0.2592 H 0.2317 0.2313 0.2310 C -0.3498 -0.2722 -0.2631 H 0.2184 0.2181 0.2178 C 0.5201 0.5539 0.5775 O -0.9203 -0.8627 -0.8525 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1486 -0.0721 0.0696 0.1792 0.4106 1 -> 3 0.1933 0.0923 0.0420 0.2183 0.2212 2 -> 3 -0.1314 -0.0629 -0.0116 0.1462 0.1557 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3754 -0.0194 0.3762 -0.5055 1 -> 3 0.1315 -0.1660 -0.0015 0.2118 0.0700 2 -> 3 -0.0751 0.1534 -0.0018 0.1708 0.0026 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5646 2.1379 1.0268 -7.4155 -1.8166 0.6586 8.7781 1 -> 3 -1.7192 1.9932 1.3045 -3.6253 -0.7333 -0.8122 4.7927 2 -> 3 1.4357 -1.5893 -1.0120 3.1299 0.5384 0.8216 4.0463 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509916529 1.88 2 0.0222453162 1.70 3 0.0131364085 1.57 4 0.0042562527 1.60 5 0.0022831142 1.52 6 0.0008509723 1.45 7 0.0003295207 1.28 8 0.0001426928 1.35 9 0.0000471574 1.22 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.00 sec ---------------------------- Energy calculation finished, energy: -7.613945450E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 56 Energy 1.5143E-05 Target: 1.0000E-06 converged? no Max step 4.6642E-03 Target: 1.8000E-03 converged? no RMS step 1.1886E-04 Target: 1.2000E-03 converged? yes Max grad 9.7517E-05 Target: 4.5000E-04 converged? yes RMS grad 4.5628E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.3374E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 56 is 8.869e-04 DFTD Energy: -0.2232333 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.33e-03 <<< >>> Purifying P... IDMP = 7.34e-06 <<< >>> Purifying P... IDMP = 1.10e-10 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.2909470432 -757.1714009720 -757.1714009720 1.10 ------------------------------------------------------------------------ FINAL ENERGY: -757.1714009720 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258805664 DISPERSION CONTRIBUTION TO ENERGY: -0.2232332519 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020937, 0.486913} ANGS QM DIPOLE MOMENT: {26.583121, 10.680476, -2.627968} (|D| = 28.768753) DEBYE MM DIPOLE MOMENT: {9.365808, 28.835932, -21.275362} (|D| = 37.038768) DEBYE TOT DIPOLE MOMENT: {35.948929, 39.516409, -23.903329} (|D| = 58.525560) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814311589 -761.3814311589 0.0002476791 3.23 2 -761.3814319020 -0.0000007432 0.0000914500 2.10 3 -761.3814319840 -0.0000000819 0.0000439648 2.48 4 -761.3814319985 -0.0000000146 0.0000171919 2.23 5 -761.3814319999 -0.0000000013 0.0000060931 1.76 6 -761.3814320001 -0.0000000002 0.0000032946 1.95 7 -761.3814320001 0.0000000000 0.0000017955 1.43 8 -761.3814320001 -0.0000000000 0.0000010543 1.56 9 -761.3814320001 0.0000000000 0.0000006020 1.33 Canonicalizing Orbitals... State Averaged Energy: -761.3814320006 Singlet state 1 energy: -761.44668079821668 Singlet state 1 weight: 0.33333333333333 0.97933363949229 X56 X57 -0.16688054622638 X57 X58 -0.06980731695419 X56 X58 0.05413307942578 X56 A57 B58 0.05413307942578 X56 B57 A58 -0.03124705219547 A56 B57 X58 -0.03124705219547 B56 A57 X58 Singlet state 2 energy: -761.39454690803439 Singlet state 2 weight: 0.33333333333333 -0.66910292014954 X56 A57 B58 -0.66910292014954 X56 B57 A58 0.21353816030487 X56 X58 0.11466677336488 A56 X57 B58 0.11466677336488 B56 X57 A58 -0.09797587085814 A56 B57 X58 -0.09797587085814 B56 A57 X58 -0.09250973265128 X57 X58 0.07035970142403 X56 X57 Singlet state 3 energy: -761.30306829563870 Singlet state 3 weight: 0.33333333333333 0.46233519816284 A56 B57 X58 0.46233519816284 B56 A57 X58 0.44881741304587 X56 X58 0.40508845771806 A56 X57 B58 0.40508845771806 B56 X57 A58 -0.16325347563653 X57 X58 0.08648556683793 X56 A57 B58 0.08648556683793 X56 B57 A58 0.03536577192017 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44668080 2 singlet -761.39454691 0.05213389 1.41863510 873.96837279 3 singlet -761.30306830 0.14361250 3.90789438 317.26604823 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0639 7.5451 -1.2782 22.4109 2 12.7615 3.7702 2.9461 13.6290 3 12.8933 3.7004 4.1501 14.0411 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3675 1.1343 -1.1124 2.8512 0.2825 1 -> 3 -1.1740 -0.5681 -0.1601 1.3140 0.1653 2 -> 3 0.9903 0.5008 0.0779 1.1124 0.0755 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5512 -0.5522 -0.5523 H 0.2095 0.2073 0.2071 C -0.3264 -0.3263 -0.3265 H 0.2469 0.2469 0.2469 H 0.1970 0.1969 0.1965 C 0.6780 0.6205 0.6148 N -0.8559 -0.8672 -0.8110 N -0.6921 -0.6974 -0.6983 C 0.8456 0.7353 0.6345 O -0.8912 -0.9221 -0.9129 C 0.1449 0.1038 0.3196 C -0.0416 -0.3645 -0.5420 H 0.2190 0.2219 0.2248 C -0.2752 0.0582 0.0139 C -0.1919 -0.2029 -0.1954 H 0.2314 0.2315 0.2315 C -0.1564 -0.1725 -0.1608 H 0.2217 0.2193 0.2174 C -0.3572 -0.2470 -0.2592 H 0.2316 0.2313 0.2309 C -0.3498 -0.2722 -0.2631 H 0.2184 0.2182 0.2178 C 0.5202 0.5540 0.5776 O -0.9202 -0.8627 -0.8525 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1485 -0.0721 0.0696 0.1792 0.4104 1 -> 3 0.1932 0.0923 0.0420 0.2182 0.2211 2 -> 3 -0.1314 -0.0630 -0.0116 0.1462 0.1558 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3754 -0.0195 0.3761 -0.5055 1 -> 3 0.1316 -0.1659 -0.0015 0.2117 0.0701 2 -> 3 -0.0752 0.1534 -0.0019 0.1708 0.0027 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5637 2.1380 1.0274 -7.4133 -1.8163 0.6581 8.7758 1 -> 3 -1.7186 1.9925 1.3047 -3.6247 -0.7329 -0.8114 4.7916 2 -> 3 1.4359 -1.5895 -1.0126 3.1308 0.5383 0.8213 4.0472 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509835185 2.04 2 0.0222415837 1.65 3 0.0131327588 1.64 4 0.0042526562 1.66 5 0.0022822843 1.36 6 0.0008500453 1.33 7 0.0003291751 1.29 8 0.0001425256 1.26 9 0.0000471002 1.12 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 77.29 sec ---------------------------- Energy calculation finished, energy: -7.613945469E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 1.8887E-06 Target: 1.0000E-06 converged? no Max step 6.7277E-03 Target: 1.8000E-03 converged? no RMS step 1.7383E-04 Target: 1.2000E-03 converged? yes Max grad 6.0587E-05 Target: 4.5000E-04 converged? yes RMS grad 3.7855E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.9017E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 57 is 1.013e-03 DFTD Energy: -0.2232322 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.59e-03 <<< >>> Purifying P... IDMP = 9.29e-06 <<< >>> Purifying P... IDMP = 1.77e-10 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.2909668094 -757.1713873752 -757.1713873752 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713873752 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258669696 DISPERSION CONTRIBUTION TO ENERGY: -0.2232322402 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020937, 0.486913} ANGS QM DIPOLE MOMENT: {26.582670, 10.684014, -2.627352} (|D| = 28.769593) DEBYE MM DIPOLE MOMENT: {9.372867, 28.828658, -21.276360} (|D| = 37.035465) DEBYE TOT DIPOLE MOMENT: {35.955536, 39.512672, -23.903712} (|D| = 58.527253) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814198737 -761.3814198737 0.0003072766 2.70 2 -761.3814208458 -0.0000009722 0.0001172948 1.97 3 -761.3814209566 -0.0000001108 0.0000506981 1.86 4 -761.3814209763 -0.0000000197 0.0000184913 1.58 5 -761.3814209779 -0.0000000016 0.0000063824 1.46 6 -761.3814209782 -0.0000000002 0.0000034248 1.50 7 -761.3814209781 0.0000000000 0.0000017071 1.29 8 -761.3814209782 -0.0000000000 0.0000008389 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3814209785 Singlet state 1 energy: -761.44665491161936 Singlet state 1 weight: 0.33333333333333 0.97932204070802 X56 X57 -0.16693151002060 X57 X58 -0.06979804558667 X56 X58 0.05416662388519 X56 A57 B58 0.05416662388519 X56 B57 A58 -0.03124398489625 A56 B57 X58 -0.03124398489625 B56 A57 X58 Singlet state 2 energy: -761.39454400476711 Singlet state 2 weight: 0.33333333333333 -0.66910977082535 X56 A57 B58 -0.66910977082535 X56 B57 A58 0.21351488626573 X56 X58 0.11463761728298 A56 X57 B58 0.11463761728298 B56 X57 A58 -0.09796796680324 A56 B57 X58 -0.09796796680324 B56 A57 X58 -0.09252511873240 X57 X58 0.07039682724973 X56 X57 Singlet state 3 energy: -761.30306401923167 Singlet state 3 weight: 0.33333333333333 0.46249419523083 A56 B57 X58 0.46249419523083 B56 A57 X58 0.44872268831560 X56 X58 0.40497453005011 A56 X57 B58 0.40497453005011 B56 X57 A58 -0.16326157912768 X57 X58 0.08640955528657 X56 A57 B58 0.08640955528657 X56 B57 A58 0.03535367108048 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44665491 2 singlet -761.39454400 0.05211091 1.41800969 874.35383343 3 singlet -761.30306402 0.14359089 3.90730634 317.31379625 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0644 7.5468 -1.2784 22.4120 2 12.7606 3.7721 2.9468 13.6289 3 12.8913 3.7028 4.1516 14.0404 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3673 1.1341 -1.1124 2.8509 0.2824 1 -> 3 -1.1736 -0.5684 -0.1602 1.3138 0.1652 2 -> 3 0.9906 0.5013 0.0780 1.1130 0.0755 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5512 -0.5522 -0.5524 H 0.2095 0.2073 0.2071 C -0.3264 -0.3263 -0.3265 H 0.2469 0.2469 0.2469 H 0.1970 0.1969 0.1965 C 0.6779 0.6204 0.6147 N -0.8558 -0.8672 -0.8109 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7353 0.6345 O -0.8913 -0.9222 -0.9130 C 0.1449 0.1037 0.3195 C -0.0415 -0.3645 -0.5420 H 0.2190 0.2219 0.2248 C -0.2749 0.0584 0.0142 C -0.1923 -0.2033 -0.1958 H 0.2314 0.2316 0.2315 C -0.1565 -0.1725 -0.1609 H 0.2217 0.2193 0.2174 C -0.3573 -0.2470 -0.2592 H 0.2316 0.2312 0.2309 C -0.3498 -0.2722 -0.2631 H 0.2185 0.2182 0.2178 C 0.5203 0.5541 0.5777 O -0.9202 -0.8626 -0.8524 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1485 -0.0720 0.0696 0.1791 0.4102 1 -> 3 0.1931 0.0923 0.0420 0.2182 0.2210 2 -> 3 -0.1315 -0.0630 -0.0116 0.1462 0.1559 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3753 -0.0197 0.3761 -0.5055 1 -> 3 0.1318 -0.1657 -0.0014 0.2117 0.0703 2 -> 3 -0.0753 0.1534 -0.0019 0.1709 0.0028 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5631 2.1381 1.0283 -7.4121 -1.8163 0.6578 8.7747 1 -> 3 -1.7181 1.9917 1.3049 -3.6241 -0.7324 -0.8108 4.7905 2 -> 3 1.4360 -1.5896 -1.0132 3.1314 0.5381 0.8211 4.0478 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509749203 1.65 2 0.0222367854 1.60 3 0.0131283515 1.41 4 0.0042491089 1.36 5 0.0022814457 1.33 6 0.0008490960 1.23 7 0.0003288051 1.16 8 0.0001423449 1.10 9 0.0000470403 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.03 sec ---------------------------- Energy calculation finished, energy: -7.613945440E+02 Converting Cartesians to HDLC Testing convergence in cycle 58 Energy 2.9033E-06 Target: 1.0000E-06 converged? no Max step 7.8535E-03 Target: 1.8000E-03 converged? no RMS step 2.1579E-04 Target: 1.2000E-03 converged? yes Max grad 1.1045E-04 Target: 4.5000E-04 converged? yes RMS grad 4.6386E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.5045E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 58 is 1.796e-03 DFTD Energy: -0.2232397 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.09e-03 <<< >>> Purifying P... IDMP = 1.30e-05 <<< >>> Purifying P... IDMP = 3.60e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2984696502 -757.1714320385 -757.1714320385 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1714320385 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8259116329 DISPERSION CONTRIBUTION TO ENERGY: -0.2232397116 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020938, 0.486913} ANGS QM DIPOLE MOMENT: {26.587286, 10.693222, -2.635360} (|D| = 28.778011) DEBYE MM DIPOLE MOMENT: {9.382694, 28.812822, -21.275067} (|D| = 37.024885) DEBYE TOT DIPOLE MOMENT: {35.969981, 39.506044, -23.910427} (|D| = 58.534396) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814225625 -761.3814225625 0.0006510424 2.59 2 -761.3814266457 -0.0000040832 0.0002194546 1.83 3 -761.3814271165 -0.0000004708 0.0001007208 1.83 4 -761.3814272103 -0.0000000939 0.0000411875 1.65 5 -761.3814272211 -0.0000000107 0.0000158982 1.51 6 -761.3814272227 -0.0000000016 0.0000081152 1.65 7 -761.3814272231 -0.0000000004 0.0000037134 1.56 8 -761.3814272232 -0.0000000001 0.0000014949 1.35 9 -761.3814272232 0.0000000000 0.0000007144 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3814272233 Singlet state 1 energy: -761.44668282242947 Singlet state 1 weight: 0.33333333333333 0.97933831907722 X56 X57 -0.16701555101266 X57 X58 -0.06965642200210 X56 X58 0.05394854145856 X56 A57 B58 0.05394854145856 X56 B57 A58 -0.03133262743970 A56 B57 X58 -0.03133262743970 B56 A57 X58 Singlet state 2 energy: -761.39454802287082 Singlet state 2 weight: 0.33333333333333 -0.66914802947494 X56 A57 B58 -0.66914802947494 X56 B57 A58 0.21334349832890 X56 X58 0.11476352300620 A56 X57 B58 0.11476352300620 B56 X57 A58 -0.09792497110991 A56 B57 X58 -0.09792497110991 B56 A57 X58 -0.09241670443577 X57 X58 0.07003999858848 X56 X57 Singlet state 3 energy: -761.30305082452389 Singlet state 3 weight: 0.33333333333333 0.46253727081749 A56 B57 X58 0.46253727081749 B56 A57 X58 0.44857128639669 X56 X58 0.40500600253237 A56 X57 B58 0.40500600253237 B56 X57 A58 -0.16328848716920 X57 X58 0.08640557489435 X56 A57 B58 0.08640557489435 X56 B57 A58 0.03532203657326 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44668282 2 singlet -761.39454802 0.05213480 1.41865984 873.95312835 3 singlet -761.30305082 0.14363200 3.90842488 317.22298537 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0832 7.5598 -1.2923 22.4349 2 12.7626 3.7787 2.9407 13.6312 3 12.9003 3.7148 4.1407 14.0485 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3651 1.1326 -1.1113 2.8481 0.2819 1 -> 3 -1.1730 -0.5689 -0.1607 1.3136 0.1652 2 -> 3 0.9909 0.5020 0.0786 1.1136 0.0756 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5512 -0.5522 -0.5524 H 0.2095 0.2073 0.2071 C -0.3265 -0.3264 -0.3266 H 0.2469 0.2469 0.2469 H 0.1970 0.1969 0.1965 C 0.6779 0.6203 0.6146 N -0.8557 -0.8671 -0.8107 N -0.6921 -0.6974 -0.6983 C 0.8457 0.7354 0.6347 O -0.8906 -0.9216 -0.9125 C 0.1448 0.1033 0.3188 C -0.0415 -0.3649 -0.5416 H 0.2189 0.2218 0.2247 C -0.2746 0.0591 0.0146 C -0.1929 -0.2038 -0.1963 H 0.2314 0.2316 0.2315 C -0.1565 -0.1725 -0.1609 H 0.2217 0.2193 0.2174 C -0.3571 -0.2467 -0.2590 H 0.2316 0.2312 0.2309 C -0.3496 -0.2719 -0.2630 H 0.2185 0.2182 0.2179 C 0.5203 0.5543 0.5779 O -0.9211 -0.8633 -0.8532 H 0.2183 0.2182 0.2182 H 0.2243 0.2218 0.2206 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1484 -0.0719 0.0695 0.1790 0.4096 1 -> 3 0.1931 0.0925 0.0421 0.2182 0.2210 2 -> 3 -0.1315 -0.0631 -0.0117 0.1463 0.1560 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0139 0.3753 -0.0199 0.3761 -0.5050 1 -> 3 0.1322 -0.1657 -0.0013 0.2119 0.0707 2 -> 3 -0.0756 0.1533 -0.0020 0.1710 0.0031 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5605 2.1387 1.0305 -7.4066 -1.8148 0.6550 8.7689 1 -> 3 -1.7170 1.9894 1.3045 -3.6230 -0.7315 -0.8085 4.7877 2 -> 3 1.4369 -1.5893 -1.0139 3.1342 0.5382 0.8198 4.0501 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509894983 1.70 2 0.0222744201 1.58 3 0.0131624724 1.46 4 0.0042620762 1.36 5 0.0022828019 1.33 6 0.0008520881 1.38 7 0.0003302624 1.16 8 0.0001430751 1.19 9 0.0000472604 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.94 sec ---------------------------- Energy calculation finished, energy: -7.613945480E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 59 Energy 4.0181E-06 Target: 1.0000E-06 converged? no Max step 1.4040E-02 Target: 1.8000E-03 converged? no RMS step 4.0935E-04 Target: 1.2000E-03 converged? yes Max grad 6.6937E-04 Target: 4.5000E-04 converged? no RMS grad 1.1504E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.6725E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 59 is 8.009e-04 **** resetting density **** DFTD Energy: -0.2232360 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.66e-15 <<< 1 0.2972407635 -757.1703198814 -757.1703198814 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1703198814 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8247994758 DISPERSION CONTRIBUTION TO ENERGY: -0.2232359502 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020938, 0.486913} ANGS QM DIPOLE MOMENT: {26.575658, 10.692698, -2.621170} (|D| = 28.765777) DEBYE MM DIPOLE MOMENT: {9.383550, 28.806261, -21.277317} (|D| = 37.021290) DEBYE TOT DIPOLE MOMENT: {35.959208, 39.498959, -23.898487} (|D| = 58.518118) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814069614 -761.3814069614 0.0006913433 2.42 2 -761.3814085510 -0.0000015896 0.0001896130 2.11 3 -761.3814087185 -0.0000001674 0.0000937986 1.75 4 -761.3814087574 -0.0000000389 0.0000237773 1.64 5 -761.3814087620 -0.0000000047 0.0000127657 1.64 6 -761.3814087630 -0.0000000009 0.0000047258 1.68 7 -761.3814087632 -0.0000000002 0.0000020619 1.59 8 -761.3814087632 -0.0000000001 0.0000010623 1.27 9 -761.3814087633 -0.0000000001 0.0000004721 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3814087632 Singlet state 1 energy: -761.44662295964827 Singlet state 1 weight: 0.33333333333333 0.97930442476347 X56 X57 -0.16703476803826 X57 X58 -0.06974226340184 X56 X58 0.05421310419731 X56 A57 B58 0.05421310419731 X56 B57 A58 -0.03123200238396 A56 B57 X58 -0.03123200238396 B56 A57 X58 Singlet state 2 energy: -761.39455412181178 Singlet state 2 weight: 0.33333333333333 -0.66914209011342 X56 A57 B58 -0.66914209011342 X56 B57 A58 0.21345210798186 X56 X58 0.11454690191616 A56 X57 B58 0.11454690191616 B56 X57 A58 -0.09790111593564 A56 B57 X58 -0.09790111593564 B56 A57 X58 -0.09253782572163 X57 X58 0.07043743611197 X56 X57 Singlet state 3 energy: -761.30304920806088 Singlet state 3 weight: 0.33333333333333 0.46290218447211 A56 B57 X58 0.46290218447211 B56 A57 X58 0.44833746550183 X56 X58 0.40478043421208 A56 X57 B58 0.40478043421208 B56 X57 A58 -0.16318439316930 X57 X58 0.08621615728660 X56 A57 B58 0.08621615728660 X56 B57 A58 0.03530799737855 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44662296 2 singlet -761.39455412 0.05206884 1.41686493 875.06026758 3 singlet -761.30304921 0.14357375 3.90683991 317.35167930 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0669 7.5538 -1.2796 22.4167 2 12.7564 3.7781 2.9487 13.6270 3 12.8863 3.7116 4.1541 14.0388 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3667 1.1332 -1.1122 2.8500 0.2819 1 -> 3 -1.1728 -0.5692 -0.1604 1.3135 0.1651 2 -> 3 0.9912 0.5025 0.0782 1.1141 0.0757 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2095 0.2073 0.2071 C -0.3265 -0.3264 -0.3266 H 0.2470 0.2470 0.2470 H 0.1970 0.1969 0.1965 C 0.6778 0.6203 0.6146 N -0.8555 -0.8669 -0.8107 N -0.6920 -0.6973 -0.6982 C 0.8457 0.7354 0.6346 O -0.8913 -0.9222 -0.9130 C 0.1447 0.1034 0.3191 C -0.0415 -0.3645 -0.5420 H 0.2189 0.2218 0.2248 C -0.2742 0.0592 0.0150 C -0.1932 -0.2041 -0.1966 H 0.2314 0.2315 0.2315 C -0.1566 -0.1726 -0.1610 H 0.2217 0.2193 0.2174 C -0.3572 -0.2469 -0.2591 H 0.2315 0.2312 0.2308 C -0.3498 -0.2722 -0.2631 H 0.2184 0.2182 0.2178 C 0.5205 0.5543 0.5779 O -0.9202 -0.8626 -0.8524 H 0.2183 0.2183 0.2182 H 0.2243 0.2218 0.2206 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0719 0.0695 0.1789 0.4096 1 -> 3 0.1930 0.0925 0.0420 0.2181 0.2208 2 -> 3 -0.1315 -0.0632 -0.0117 0.1463 0.1560 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3752 -0.0200 0.3760 -0.5054 1 -> 3 0.1322 -0.1655 -0.0012 0.2118 0.0708 2 -> 3 -0.0757 0.1533 -0.0021 0.1710 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5614 2.1381 1.0308 -7.4092 -1.8156 0.6565 8.7717 1 -> 3 -1.7168 1.9895 1.3052 -3.6229 -0.7313 -0.8095 4.7879 2 -> 3 1.4365 -1.5893 -1.0144 3.1329 0.5380 0.8207 4.0493 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509593012 1.51 2 0.0222351150 1.52 3 0.0131288306 1.39 4 0.0042463361 1.49 5 0.0022803673 1.28 6 0.0008481706 1.24 7 0.0003285243 1.17 8 0.0001422112 1.11 9 0.0000469904 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.19 sec ---------------------------- Energy calculation finished, energy: -7.613945541E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 60 Energy 6.0989E-06 Target: 1.0000E-06 converged? no Max step 5.9994E-03 Target: 1.8000E-03 converged? no RMS step 1.9874E-04 Target: 1.2000E-03 converged? yes Max grad 1.0753E-04 Target: 4.5000E-04 converged? yes RMS grad 4.7593E-06 Target: 3.0000E-04 converged? yes Predicted step length 7.9626E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 60 is 2.912e-04 DFTD Energy: -0.2232385 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.76e-04 <<< >>> Purifying P... IDMP = 4.12e-08 <<< >>> Purifying P... IDMP = 8.99e-15 <<< 1 0.2961683264 -757.1703683403 -757.1703683403 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1703683403 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8248479347 DISPERSION CONTRIBUTION TO ENERGY: -0.2232384501 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020938, 0.486913} ANGS QM DIPOLE MOMENT: {26.574825, 10.691807, -2.620178} (|D| = 28.764586) DEBYE MM DIPOLE MOMENT: {9.378761, 28.807072, -21.278587} (|D| = 37.021437) DEBYE TOT DIPOLE MOMENT: {35.953586, 39.498879, -23.898765} (|D| = 58.514723) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814021483 -761.3814021483 0.0001381458 2.49 2 -761.3814023023 -0.0000001539 0.0000419799 1.67 3 -761.3814023167 -0.0000000145 0.0000141059 1.52 4 -761.3814023193 -0.0000000025 0.0000055614 1.65 5 -761.3814023196 -0.0000000004 0.0000031056 1.39 6 -761.3814023197 -0.0000000001 0.0000020912 1.29 7 -761.3814023197 0.0000000000 0.0000013860 1.33 8 -761.3814023197 -0.0000000000 0.0000007730 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3814023193 Singlet state 1 energy: -761.44662157539187 Singlet state 1 weight: 0.33333333333333 0.97930702330617 X56 X57 -0.16701380749424 X57 X58 -0.06974235360372 X56 X58 0.05423241888602 X56 A57 B58 0.05423241888602 X56 B57 A58 -0.03121197387664 A56 B57 X58 -0.03121197387664 B56 A57 X58 Singlet state 2 energy: -761.39455113071233 Singlet state 2 weight: 0.33333333333333 -0.66914790881300 X56 A57 B58 -0.66914790881300 X56 B57 A58 0.21347007433527 X56 X58 0.11450376790838 A56 X57 B58 0.11450376790838 B56 X57 A58 -0.09787879515987 A56 B57 X58 -0.09787879515987 B56 A57 X58 -0.09253959409399 X57 X58 0.07047240833310 X56 X57 Singlet state 3 energy: -761.30303425187185 Singlet state 3 weight: 0.33333333333333 0.46292848189359 A56 B57 X58 0.46292848189359 B56 A57 X58 0.44825706221755 X56 X58 0.40481260092137 A56 X57 B58 0.40481260092137 B56 X57 A58 -0.16311901655277 X57 X58 0.08619593869015 X56 A57 B58 0.08619593869015 X56 B57 A58 0.03530255644467 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44662158 2 singlet -761.39455113 0.05207044 1.41690866 875.03326408 3 singlet -761.30303425 0.14358732 3.90720922 317.32168309 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0647 7.5535 -1.2776 22.4145 2 12.7547 3.7778 2.9502 13.6256 3 12.8846 3.7115 4.1558 14.0378 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3669 1.1332 -1.1122 2.8502 0.2820 1 -> 3 -1.1728 -0.5693 -0.1603 1.3135 0.1651 2 -> 3 0.9910 0.5024 0.0781 1.1138 0.0757 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2095 0.2073 0.2071 C -0.3265 -0.3264 -0.3266 H 0.2470 0.2470 0.2470 H 0.1970 0.1968 0.1965 C 0.6779 0.6203 0.6147 N -0.8555 -0.8669 -0.8106 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7354 0.6346 O -0.8914 -0.9223 -0.9131 C 0.1448 0.1035 0.3192 C -0.0415 -0.3644 -0.5421 H 0.2190 0.2218 0.2248 C -0.2741 0.0592 0.0151 C -0.1931 -0.2041 -0.1966 H 0.2314 0.2315 0.2315 C -0.1567 -0.1726 -0.1610 H 0.2217 0.2193 0.2173 C -0.3572 -0.2469 -0.2591 H 0.2315 0.2312 0.2308 C -0.3498 -0.2722 -0.2631 H 0.2184 0.2181 0.2178 C 0.5205 0.5543 0.5779 O -0.9202 -0.8626 -0.8524 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0719 0.0695 0.1789 0.4097 1 -> 3 0.1930 0.0925 0.0420 0.2181 0.2209 2 -> 3 -0.1315 -0.0631 -0.0117 0.1463 0.1560 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3752 -0.0200 0.3760 -0.5054 1 -> 3 0.1323 -0.1655 -0.0012 0.2118 0.0708 2 -> 3 -0.0757 0.1533 -0.0021 0.1710 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5617 2.1379 1.0309 -7.4104 -1.8156 0.6567 8.7727 1 -> 3 -1.7170 1.9896 1.3052 -3.6231 -0.7314 -0.8099 4.7883 2 -> 3 1.4365 -1.5891 -1.0142 3.1325 0.5381 0.8209 4.0489 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509600744 1.51 2 0.0222349402 1.51 3 0.0131295035 1.39 4 0.0042473857 1.57 5 0.0022806232 1.28 6 0.0008484162 1.32 7 0.0003286056 1.17 8 0.0001422521 1.10 9 0.0000470055 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.71 sec ---------------------------- Energy calculation finished, energy: -7.613945511E+02 Converting Cartesians to HDLC Testing convergence in cycle 61 Energy 2.9911E-06 Target: 1.0000E-06 converged? no Max step 1.0975E-03 Target: 1.8000E-03 converged? yes RMS step 5.9215E-05 Target: 1.2000E-03 converged? yes Max grad 9.7651E-05 Target: 4.5000E-04 converged? yes RMS grad 3.3861E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.4037E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 61 is 4.025e-04 DFTD Energy: -0.2232409 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.20e-04 <<< >>> Purifying P... IDMP = 2.34e-07 <<< >>> Purifying P... IDMP = 9.58e-14 <<< 1 0.2958206793 -757.1704031050 -757.1704031050 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704031050 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8248826994 DISPERSION CONTRIBUTION TO ENERGY: -0.2232408695 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020938, 0.486913} ANGS QM DIPOLE MOMENT: {26.573707, 10.691523, -2.619976} (|D| = 28.763429) DEBYE MM DIPOLE MOMENT: {9.373578, 28.809077, -21.279049} (|D| = 37.021950) DEBYE TOT DIPOLE MOMENT: {35.947285, 39.500600, -23.899025} (|D| = 58.512119) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814056480 -761.3814056480 0.0002319839 2.77 2 -761.3814059897 -0.0000003418 0.0000699436 1.75 3 -761.3814060248 -0.0000000351 0.0000228917 1.62 4 -761.3814060310 -0.0000000062 0.0000121378 1.57 5 -761.3814060319 -0.0000000009 0.0000062556 1.40 6 -761.3814060321 -0.0000000002 0.0000036148 1.34 7 -761.3814060322 -0.0000000001 0.0000016884 1.31 8 -761.3814060322 0.0000000000 0.0000009447 1.63 Canonicalizing Orbitals... State Averaged Energy: -761.3814060319 Singlet state 1 energy: -761.44662955693070 Singlet state 1 weight: 0.33333333333333 0.97930869858153 X56 X57 -0.16699850061050 X57 X58 -0.06974322635942 X56 X58 0.05424782015353 X56 A57 B58 0.05424782015353 X56 B57 A58 -0.03119992255332 A56 B57 X58 -0.03119992255332 B56 A57 X58 Singlet state 2 energy: -761.39455724408094 Singlet state 2 weight: 0.33333333333333 -0.66915088837096 X56 A57 B58 -0.66915088837096 X56 B57 A58 0.21348356562997 X56 X58 0.11448009594028 A56 X57 B58 0.11448009594028 B56 X57 A58 -0.09786132697129 A56 B57 X58 -0.09786132697129 B56 A57 X58 -0.09254117689890 X57 X58 0.07049830921825 X56 X57 Singlet state 3 energy: -761.30303129455990 Singlet state 3 weight: 0.33333333333333 0.46295049823416 A56 B57 X58 0.46295049823416 B56 A57 X58 0.44819381006533 X56 X58 0.40483398122462 A56 X57 B58 0.40483398122462 B56 X57 A58 -0.16307414267029 X57 X58 0.08618559745480 X56 A57 B58 0.08618559745480 X56 B57 A58 0.03529569173882 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44662956 2 singlet -761.39455724 0.05207231 1.41695949 875.00187098 3 singlet -761.30303129 0.14359826 3.90750688 317.29751055 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0622 7.5538 -1.2758 22.4121 2 12.7525 3.7782 2.9513 13.6239 3 12.8822 3.7122 4.1571 14.0361 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3671 1.1332 -1.1122 2.8503 0.2820 1 -> 3 -1.1728 -0.5694 -0.1603 1.3135 0.1652 2 -> 3 0.9909 0.5024 0.0780 1.1137 0.0757 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2095 0.2073 0.2071 C -0.3264 -0.3264 -0.3266 H 0.2470 0.2470 0.2470 H 0.1970 0.1968 0.1965 C 0.6779 0.6203 0.6147 N -0.8554 -0.8668 -0.8106 N -0.6921 -0.6974 -0.6983 C 0.8457 0.7354 0.6346 O -0.8914 -0.9223 -0.9131 C 0.1448 0.1035 0.3192 C -0.0415 -0.3645 -0.5421 H 0.2190 0.2218 0.2248 C -0.2741 0.0592 0.0151 C -0.1931 -0.2041 -0.1966 H 0.2314 0.2315 0.2315 C -0.1566 -0.1726 -0.1610 H 0.2216 0.2192 0.2173 C -0.3571 -0.2469 -0.2590 H 0.2315 0.2312 0.2309 C -0.3499 -0.2722 -0.2632 H 0.2184 0.2181 0.2177 C 0.5204 0.5542 0.5779 O -0.9201 -0.8625 -0.8523 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0719 0.0695 0.1789 0.4097 1 -> 3 0.1930 0.0925 0.0420 0.2181 0.2209 2 -> 3 -0.1315 -0.0632 -0.0116 0.1463 0.1559 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3752 -0.0200 0.3760 -0.5054 1 -> 3 0.1323 -0.1655 -0.0012 0.2119 0.0709 2 -> 3 -0.0757 0.1533 -0.0021 0.1710 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5616 2.1376 1.0310 -7.4109 -1.8155 0.6569 8.7730 1 -> 3 -1.7171 1.9895 1.3051 -3.6235 -0.7313 -0.8102 4.7886 2 -> 3 1.4366 -1.5888 -1.0140 3.1323 0.5383 0.8211 4.0487 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509582798 1.56 2 0.0222340170 1.48 3 0.0131299263 1.38 4 0.0042480821 1.34 5 0.0022805824 1.33 6 0.0008485397 1.24 7 0.0003286722 1.20 8 0.0001422806 1.31 9 0.0000470146 1.21 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.35 sec ---------------------------- Energy calculation finished, energy: -7.613945572E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 62 Energy 6.1134E-06 Target: 1.0000E-06 converged? no Max step 1.8352E-03 Target: 1.8000E-03 converged? no RMS step 1.0439E-04 Target: 1.2000E-03 converged? yes Max grad 1.6160E-04 Target: 4.5000E-04 converged? yes RMS grad 4.1720E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.1340E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 62 is 8.157e-04 DFTD Energy: -0.2232412 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.02e-04 <<< >>> Purifying P... IDMP = 6.47e-07 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.2969253267 -757.1706168785 -757.1706168785 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1706168785 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250964729 DISPERSION CONTRIBUTION TO ENERGY: -0.2232412451 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020939, 0.486913} ANGS QM DIPOLE MOMENT: {26.575657, 10.694899, -2.621483} (|D| = 28.766622) DEBYE MM DIPOLE MOMENT: {9.371340, 28.814032, -21.282846} (|D| = 37.027422) DEBYE TOT DIPOLE MOMENT: {35.946997, 39.508930, -23.904329} (|D| = 58.519733) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813952477 -761.3813952477 0.0004841738 2.46 2 -761.3813965716 -0.0000013239 0.0001402135 1.78 3 -761.3813967197 -0.0000001481 0.0000710706 1.75 4 -761.3813967494 -0.0000000297 0.0000273420 1.67 5 -761.3813967533 -0.0000000039 0.0000128490 1.57 6 -761.3813967540 -0.0000000007 0.0000068802 1.52 7 -761.3813967542 -0.0000000002 0.0000030453 1.94 8 -761.3813967542 -0.0000000000 0.0000011319 1.41 9 -761.3813967542 -0.0000000000 0.0000005059 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3813967542 Singlet state 1 energy: -761.44662437318493 Singlet state 1 weight: 0.33333333333333 0.97930966152322 X56 X57 -0.16705622409235 X57 X58 -0.06966820113014 X56 X58 0.05419560361989 X56 A57 B58 0.05419560361989 X56 B57 A58 -0.03121061404312 A56 B57 X58 -0.03121061404312 B56 A57 X58 Singlet state 2 energy: -761.39455737479818 Singlet state 2 weight: 0.33333333333333 -0.66918315715540 X56 A57 B58 -0.66918315715540 X56 B57 A58 0.21340343633198 X56 X58 0.11445423744240 A56 X57 B58 0.11445423744240 B56 X57 A58 -0.09780980332902 A56 B57 X58 -0.09780980332902 B56 A57 X58 -0.09250173323666 X57 X58 0.07040700872364 X56 X57 Singlet state 3 energy: -761.30300851471929 Singlet state 3 weight: 0.33333333333333 0.46312041165982 A56 B57 X58 0.46312041165982 B56 A57 X58 0.44795428681474 X56 X58 0.40480619440579 A56 X57 B58 0.40480619440579 B56 X57 A58 -0.16300676182414 X57 X58 0.08609385590635 X56 A57 B58 0.08609385590635 X56 B57 A58 0.03527473633847 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44662437 2 singlet -761.39455737 0.05206700 1.41681488 875.09118216 3 singlet -761.30300851 0.14361586 3.90798570 317.25863464 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0701 7.5595 -1.2793 22.4217 2 12.7519 3.7807 2.9520 13.6242 3 12.8852 3.7175 4.1561 14.0400 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3663 1.1324 -1.1119 2.8492 0.2818 1 -> 3 -1.1724 -0.5696 -0.1603 1.3133 0.1651 2 -> 3 0.9910 0.5027 0.0781 1.1140 0.0757 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2095 0.2073 0.2071 C -0.3264 -0.3264 -0.3266 H 0.2470 0.2470 0.2470 H 0.1970 0.1968 0.1965 C 0.6779 0.6203 0.6148 N -0.8553 -0.8667 -0.8105 N -0.6921 -0.6975 -0.6984 C 0.8458 0.7353 0.6346 O -0.8914 -0.9224 -0.9132 C 0.1449 0.1034 0.3192 C -0.0415 -0.3646 -0.5420 H 0.2190 0.2219 0.2248 C -0.2740 0.0595 0.0153 C -0.1934 -0.2043 -0.1968 H 0.2315 0.2316 0.2316 C -0.1567 -0.1726 -0.1610 H 0.2216 0.2192 0.2172 C -0.3569 -0.2467 -0.2588 H 0.2316 0.2313 0.2309 C -0.3497 -0.2719 -0.2630 H 0.2184 0.2182 0.2178 C 0.5204 0.5543 0.5779 O -0.9208 -0.8630 -0.8529 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0718 0.0695 0.1788 0.4093 1 -> 3 0.1930 0.0926 0.0420 0.2181 0.2209 2 -> 3 -0.1315 -0.0632 -0.0117 0.1464 0.1560 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0137 0.3751 -0.0201 0.3759 -0.5052 1 -> 3 0.1325 -0.1655 -0.0011 0.2120 0.0710 2 -> 3 -0.0758 0.1533 -0.0022 0.1710 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5609 2.1377 1.0320 -7.4105 -1.8147 0.6563 8.7723 1 -> 3 -1.7164 1.9891 1.3052 -3.6227 -0.7306 -0.8101 4.7875 2 -> 3 1.4372 -1.5895 -1.0148 3.1335 0.5384 0.8212 4.0503 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509659099 1.55 2 0.0222521284 1.49 3 0.0131455061 1.48 4 0.0042537596 1.35 5 0.0022819494 1.30 6 0.0008498766 1.28 7 0.0003292302 1.28 8 0.0001425868 1.14 9 0.0000471130 1.18 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.60 sec ---------------------------- Energy calculation finished, energy: -7.613945574E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 63 Energy 1.3072E-07 Target: 1.0000E-06 converged? yes Max step 5.9400E-03 Target: 1.8000E-03 converged? no RMS step 2.3306E-04 Target: 1.2000E-03 converged? yes Max grad 3.1692E-04 Target: 4.5000E-04 converged? yes RMS grad 7.8063E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.9981E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 63 is 5.313e-04 DFTD Energy: -0.2232429 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.58e-04 <<< >>> Purifying P... IDMP = 1.01e-06 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.2993051765 -757.1705953698 -757.1705953698 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705953698 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250749642 DISPERSION CONTRIBUTION TO ENERGY: -0.2232428843 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.020939, 0.486913} ANGS QM DIPOLE MOMENT: {26.573886, 10.696360, -2.621992} (|D| = 28.765577) DEBYE MM DIPOLE MOMENT: {9.373124, 28.817962, -21.282859} (|D| = 37.030939) DEBYE TOT DIPOLE MOMENT: {35.947011, 39.514322, -23.904851} (|D| = 58.523594) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813932356 -761.3813932356 0.0002399265 2.83 2 -761.3813937301 -0.0000004945 0.0000873062 1.69 3 -761.3813937864 -0.0000000564 0.0000411845 1.57 4 -761.3813937979 -0.0000000114 0.0000193525 1.51 5 -761.3813937994 -0.0000000015 0.0000086859 1.67 6 -761.3813937996 -0.0000000002 0.0000048112 1.39 7 -761.3813937997 -0.0000000001 0.0000021188 1.37 8 -761.3813937997 -0.0000000000 0.0000008681 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3813937996 Singlet state 1 energy: -761.44661749714885 Singlet state 1 weight: 0.33333333333333 0.97930583697184 X56 X57 -0.16707680728166 X57 X58 -0.06965777131156 X56 X58 0.05420518528569 X56 A57 B58 0.05420518528569 X56 B57 A58 -0.03121968433128 A56 B57 X58 -0.03121968433128 B56 A57 X58 Singlet state 2 energy: -761.39455842705411 Singlet state 2 weight: 0.33333333333333 -0.66918664944582 X56 A57 B58 -0.66918664944582 X56 B57 A58 0.21338124998355 X56 X58 0.11446587865873 A56 X57 B58 0.11446587865873 B56 X57 A58 -0.09779752369048 A56 B57 X58 -0.09779752369048 B56 A57 X58 -0.09249717981856 X57 X58 0.07041011471246 X56 X57 Singlet state 3 energy: -761.30300547457580 Singlet state 3 weight: 0.33333333333333 0.46320137256487 A56 B57 X58 0.46320137256487 B56 A57 X58 0.44794062634893 X56 X58 0.40472080308326 A56 X57 B58 0.40472080308326 B56 X57 A58 -0.16303413073142 X57 X58 0.08607331600209 X56 A57 B58 0.08607331600209 X56 B57 A58 0.03525558167028 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44661750 2 singlet -761.39455843 0.05205907 1.41659914 875.22445343 3 singlet -761.30300547 0.14361202 3.90788132 317.26710866 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0686 7.5604 -1.2794 22.4206 2 12.7488 3.7815 2.9522 13.6216 3 12.8811 3.7182 4.1566 14.0365 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3660 1.1322 -1.1117 2.8488 0.2817 1 -> 3 -1.1723 -0.5697 -0.1604 1.3132 0.1651 2 -> 3 0.9914 0.5030 0.0782 1.1144 0.0758 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2073 0.2071 C -0.3265 -0.3264 -0.3266 H 0.2470 0.2470 0.2470 H 0.1970 0.1968 0.1965 C 0.6779 0.6203 0.6147 N -0.8553 -0.8667 -0.8105 N -0.6921 -0.6975 -0.6984 C 0.8457 0.7353 0.6346 O -0.8912 -0.9222 -0.9130 C 0.1449 0.1034 0.3190 C -0.0415 -0.3647 -0.5421 H 0.2190 0.2218 0.2248 C -0.2739 0.0596 0.0154 C -0.1936 -0.2045 -0.1970 H 0.2315 0.2316 0.2316 C -0.1566 -0.1725 -0.1610 H 0.2215 0.2191 0.2172 C -0.3569 -0.2468 -0.2588 H 0.2316 0.2312 0.2309 C -0.3498 -0.2720 -0.2630 H 0.2184 0.2181 0.2178 C 0.5203 0.5543 0.5778 O -0.9205 -0.8628 -0.8526 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1482 -0.0718 0.0694 0.1788 0.4092 1 -> 3 0.1929 0.0926 0.0420 0.2181 0.2208 2 -> 3 -0.1315 -0.0632 -0.0117 0.1464 0.1561 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0137 0.3750 -0.0202 0.3758 -0.5051 1 -> 3 0.1325 -0.1655 -0.0011 0.2120 0.0711 2 -> 3 -0.0759 0.1533 -0.0022 0.1711 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5600 2.1372 1.0322 -7.4088 -1.8144 0.6562 8.7704 1 -> 3 -1.7159 1.9883 1.3048 -3.6222 -0.7301 -0.8094 4.7863 2 -> 3 1.4374 -1.5895 -1.0148 3.1341 0.5383 0.8209 4.0508 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509554380 1.54 2 0.0222482819 1.49 3 0.0131421878 1.49 4 0.0042511434 1.41 5 0.0022802413 1.35 6 0.0008489948 1.25 7 0.0003289702 1.48 8 0.0001424381 1.13 9 0.0000470611 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.67 sec ---------------------------- Energy calculation finished, energy: -7.613945584E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 64 Energy 1.0523E-06 Target: 1.0000E-06 converged? no Max step 3.8683E-03 Target: 1.8000E-03 converged? no RMS step 1.4859E-04 Target: 1.2000E-03 converged? yes Max grad 1.2656E-04 Target: 4.5000E-04 converged? yes RMS grad 4.8984E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.7141E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 64 is 1.080e-03 DFTD Energy: -0.2232342 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.16e-03 <<< >>> Purifying P... IDMP = 2.03e-06 <<< >>> Purifying P... IDMP = 8.45e-12 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3014306676 -757.1705462564 -757.1705462564 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705462564 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250258508 DISPERSION CONTRIBUTION TO ENERGY: -0.2232341763 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020941, 0.486912} ANGS QM DIPOLE MOMENT: {26.572629, 10.699840, -2.619887} (|D| = 28.765517) DEBYE MM DIPOLE MOMENT: {9.382042, 28.824150, -21.282177} (|D| = 37.037622) DEBYE TOT DIPOLE MOMENT: {35.954671, 39.523991, -23.902064} (|D| = 58.533690) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813815532 -761.3813815532 0.0003410675 2.41 2 -761.3813830263 -0.0000014730 0.0001631938 1.73 3 -761.3813831966 -0.0000001703 0.0000805708 1.82 4 -761.3813832288 -0.0000000322 0.0000329505 1.71 5 -761.3813832326 -0.0000000038 0.0000138729 1.58 6 -761.3813832332 -0.0000000006 0.0000079934 1.88 7 -761.3813832333 -0.0000000002 0.0000034743 1.45 8 -761.3813832334 -0.0000000000 0.0000013884 1.24 9 -761.3813832334 -0.0000000000 0.0000005652 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3813832338 Singlet state 1 energy: -761.44657280563149 Singlet state 1 weight: 0.33333333333333 0.97927901002252 X56 X57 -0.16716469292506 X57 X58 -0.06967469419304 X56 X58 0.05430106304677 X56 A57 B58 0.05430106304677 X56 B57 A58 -0.03120989426020 A56 B57 X58 -0.03120989426020 B56 A57 X58 Singlet state 2 energy: -761.39456026617836 Singlet state 2 weight: 0.33333333333333 -0.66918462463126 X56 A57 B58 -0.66918462463126 X56 B57 A58 0.21336854010297 X56 X58 0.11442316575229 A56 X57 B58 0.11442316575229 B56 X57 A58 -0.09780652464268 A56 B57 X58 -0.09780652464268 B56 A57 X58 -0.09254794500202 X57 X58 0.07053414802470 X56 X57 Singlet state 3 energy: -761.30301662959778 Singlet state 3 weight: 0.33333333333333 0.46345351853395 A56 B57 X58 0.46345351853395 B56 A57 X58 0.44786759743959 X56 X58 0.40448552133182 A56 X57 B58 0.40448552133182 B56 X57 A58 -0.16308873341242 X57 X58 0.08596144762717 X56 A57 B58 0.08596144762717 X56 B57 A58 0.03524964714927 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44657281 2 singlet -761.39456027 0.05201254 1.41533298 876.00743300 3 singlet -761.30301663 0.14355618 3.90636166 317.39053260 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0662 7.5607 -1.2769 22.4183 2 12.7474 3.7838 2.9547 13.6214 3 12.8765 3.7197 4.1613 14.0341 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3661 1.1319 -1.1120 2.8489 0.2814 1 -> 3 -1.1719 -0.5699 -0.1603 1.3130 0.1650 2 -> 3 0.9922 0.5037 0.0782 1.1155 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2094 0.2073 0.2071 C -0.3265 -0.3264 -0.3266 H 0.2471 0.2471 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6202 0.6146 N -0.8553 -0.8666 -0.8104 N -0.6920 -0.6973 -0.6982 C 0.8456 0.7353 0.6345 O -0.8914 -0.9223 -0.9131 C 0.1449 0.1033 0.3191 C -0.0415 -0.3645 -0.5423 H 0.2190 0.2218 0.2248 C -0.2738 0.0596 0.0156 C -0.1939 -0.2048 -0.1973 H 0.2316 0.2317 0.2316 C -0.1566 -0.1724 -0.1609 H 0.2215 0.2191 0.2171 C -0.3570 -0.2467 -0.2588 H 0.2316 0.2312 0.2309 C -0.3497 -0.2720 -0.2630 H 0.2184 0.2182 0.2178 C 0.5204 0.5543 0.5779 O -0.9203 -0.8626 -0.8524 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1481 -0.0717 0.0694 0.1786 0.4089 1 -> 3 0.1928 0.0926 0.0420 0.2180 0.2206 2 -> 3 -0.1316 -0.0633 -0.0117 0.1465 0.1562 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0137 0.3749 -0.0204 0.3757 -0.5053 1 -> 3 0.1326 -0.1654 -0.0010 0.2120 0.0711 2 -> 3 -0.0760 0.1534 -0.0023 0.1712 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5588 2.1367 1.0326 -7.4079 -1.8139 0.6567 8.7690 1 -> 3 -1.7149 1.9883 1.3049 -3.6212 -0.7292 -0.8092 4.7850 2 -> 3 1.4375 -1.5906 -1.0156 3.1349 0.5380 0.8213 4.0521 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509358688 1.55 2 0.0222320013 1.44 3 0.0131266107 1.43 4 0.0042413613 1.37 5 0.0022783959 1.28 6 0.0008465281 1.32 7 0.0003279105 1.43 8 0.0001419272 1.12 9 0.0000468968 1.14 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.77 sec ---------------------------- Energy calculation finished, energy: -7.613945603E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 65 Energy 1.8391E-06 Target: 1.0000E-06 converged? no Max step 8.3604E-03 Target: 1.8000E-03 converged? no RMS step 2.7621E-04 Target: 1.2000E-03 converged? yes Max grad 1.2569E-04 Target: 4.5000E-04 converged? yes RMS grad 3.7811E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4872E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 65 is 7.397e-04 DFTD Energy: -0.2232409 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.34e-03 <<< >>> Purifying P... IDMP = 2.84e-06 <<< >>> Purifying P... IDMP = 1.72e-11 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3059379257 -757.1705925218 -757.1705925218 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705925218 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250721162 DISPERSION CONTRIBUTION TO ENERGY: -0.2232409050 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.020942, 0.486912} ANGS QM DIPOLE MOMENT: {26.571157, 10.703271, -2.621936} (|D| = 28.765621) DEBYE MM DIPOLE MOMENT: {9.389127, 28.827231, -21.281974} (|D| = 37.041697) DEBYE TOT DIPOLE MOMENT: {35.960284, 39.530502, -23.903910} (|D| = 58.542289) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813765751 -761.3813765751 0.0002393997 2.45 2 -761.3813774845 -0.0000009093 0.0001123583 1.70 3 -761.3813775866 -0.0000001021 0.0000555674 1.75 4 -761.3813776092 -0.0000000227 0.0000244729 1.97 5 -761.3813776119 -0.0000000027 0.0000083023 1.79 6 -761.3813776122 -0.0000000003 0.0000042230 1.40 7 -761.3813776123 -0.0000000001 0.0000021444 1.55 8 -761.3813776123 -0.0000000000 0.0000008549 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3813776124 Singlet state 1 energy: -761.44657653088836 Singlet state 1 weight: 0.33333333333333 0.97928701976002 X56 X57 -0.16720331510474 X57 X58 -0.06958339697563 X56 X58 0.05422701635698 X56 A57 B58 0.05422701635698 X56 B57 A58 -0.03124269200287 A56 B57 X58 -0.03124269200287 B56 A57 X58 Singlet state 2 energy: -761.39456530557345 Singlet state 2 weight: 0.33333333333333 -0.66921950077540 X56 A57 B58 -0.66921950077540 X56 B57 A58 0.21326789041429 X56 X58 0.11444974459893 A56 X57 B58 0.11444974459893 B56 X57 A58 -0.09772768609680 A56 B57 X58 -0.09772768609680 B56 A57 X58 -0.09247875928479 X57 X58 0.07039968910473 X56 X57 Singlet state 3 energy: -761.30299100078810 Singlet state 3 weight: 0.33333333333333 0.46362867860077 A56 B57 X58 0.46362867860077 B56 A57 X58 0.44775190738536 X56 X58 0.40436254556373 A56 X57 B58 0.40436254556373 B56 X57 A58 -0.16308371487992 X57 X58 0.08591351843202 X56 A57 B58 0.08591351843202 X56 B57 A58 0.03519128192096 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44657653 2 singlet -761.39456531 0.05201123 1.41529722 876.02956658 3 singlet -761.30299100 0.14358553 3.90716042 317.32564652 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0712 7.5651 -1.2823 22.4248 2 12.7424 3.7847 2.9539 13.6168 3 12.8732 3.7217 4.1585 14.0309 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3646 1.1310 -1.1112 2.8469 0.2810 1 -> 3 -1.1716 -0.5699 -0.1605 1.3127 0.1649 2 -> 3 0.9928 0.5042 0.0786 1.1163 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5523 -0.5525 H 0.2094 0.2073 0.2071 C -0.3265 -0.3265 -0.3267 H 0.2470 0.2470 0.2470 H 0.1970 0.1969 0.1965 C 0.6779 0.6202 0.6146 N -0.8553 -0.8667 -0.8105 N -0.6922 -0.6975 -0.6984 C 0.8456 0.7353 0.6346 O -0.8907 -0.9218 -0.9126 C 0.1449 0.1032 0.3188 C -0.0416 -0.3648 -0.5422 H 0.2189 0.2218 0.2247 C -0.2738 0.0598 0.0157 C -0.1942 -0.2050 -0.1976 H 0.2316 0.2317 0.2316 C -0.1566 -0.1724 -0.1609 H 0.2215 0.2191 0.2171 C -0.3571 -0.2467 -0.2588 H 0.2315 0.2312 0.2308 C -0.3498 -0.2720 -0.2630 H 0.2184 0.2182 0.2178 C 0.5204 0.5543 0.5779 O -0.9202 -0.8624 -0.8522 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1480 -0.0717 0.0693 0.1785 0.4084 1 -> 3 0.1928 0.0926 0.0420 0.2180 0.2206 2 -> 3 -0.1317 -0.0634 -0.0118 0.1466 0.1564 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3748 -0.0205 0.3756 -0.5050 1 -> 3 0.1327 -0.1655 -0.0010 0.2122 0.0711 2 -> 3 -0.0761 0.1536 -0.0023 0.1714 0.0035 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5572 2.1362 1.0331 -7.4038 -1.8135 0.6556 8.7646 1 -> 3 -1.7133 1.9864 1.3037 -3.6190 -0.7281 -0.8074 4.7813 2 -> 3 1.4378 -1.5910 -1.0159 3.1367 0.5377 0.8206 4.0536 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509287144 1.51 2 0.0222438238 1.54 3 0.0131358544 1.43 4 0.0042431388 1.38 5 0.0022760054 1.41 6 0.0008464242 1.67 7 0.0003280798 1.36 8 0.0001419821 1.28 9 0.0000469042 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.85 sec ---------------------------- Energy calculation finished, energy: -7.613945653E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 66 Energy 5.0394E-06 Target: 1.0000E-06 converged? no Max step 5.6613E-03 Target: 1.8000E-03 converged? no RMS step 1.8496E-04 Target: 1.2000E-03 converged? yes Max grad 3.0944E-04 Target: 4.5000E-04 converged? yes RMS grad 5.3849E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.4568E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 66 is 3.971e-04 DFTD Energy: -0.2232375 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.44e-03 <<< >>> Purifying P... IDMP = 3.33e-06 <<< >>> Purifying P... IDMP = 2.22e-15 <<< 1 0.3061632531 -757.1705830160 -757.1705830160 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705830160 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250626104 DISPERSION CONTRIBUTION TO ENERGY: -0.2232374982 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020942, 0.486912} ANGS QM DIPOLE MOMENT: {26.571157, 10.704725, -2.619643} (|D| = 28.765953) DEBYE MM DIPOLE MOMENT: {9.394643, 28.828414, -21.281199} (|D| = 37.043572) DEBYE TOT DIPOLE MOMENT: {35.965799, 39.533139, -23.900842} (|D| = 58.546205) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813715103 -761.3813715103 0.0001291926 2.45 2 -761.3813717380 -0.0000002277 0.0000550588 1.71 3 -761.3813717638 -0.0000000259 0.0000283249 1.55 4 -761.3813717692 -0.0000000053 0.0000116613 1.54 5 -761.3813717697 -0.0000000006 0.0000042264 1.77 6 -761.3813717699 -0.0000000002 0.0000021706 1.73 7 -761.3813717699 -0.0000000000 0.0000011740 1.26 8 -761.3813717699 -0.0000000000 0.0000007067 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3813717703 Singlet state 1 energy: -761.44655706670903 Singlet state 1 weight: 0.33333333333333 0.97927697485297 X56 X57 -0.16723376491419 X57 X58 -0.06958866527333 X56 X58 0.05427137574319 X56 A57 B58 0.05427137574319 X56 B57 A58 -0.03122733590442 A56 B57 X58 -0.03122733590442 B56 A57 X58 Singlet state 2 energy: -761.39456646183066 Singlet state 2 weight: 0.33333333333333 -0.66922254864896 X56 A57 B58 -0.66922254864896 X56 B57 A58 0.21326974854498 X56 X58 0.11440546285526 A56 X57 B58 0.11440546285526 B56 X57 A58 -0.09772344708410 A56 B57 X58 -0.09772344708410 B56 A57 X58 -0.09250095810054 X57 X58 0.07046264104734 X56 X57 Singlet state 3 energy: -761.30299178230564 Singlet state 3 weight: 0.33333333333333 0.46374358563329 A56 B57 X58 0.46374358563329 B56 A57 X58 0.44769213122060 X56 X58 0.40427836626385 A56 X57 B58 0.40427836626385 B56 X57 A58 -0.16307544319175 X57 X58 0.08585303752151 X56 A57 B58 0.08585303752151 X56 B57 A58 0.03519156259181 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44655707 2 singlet -761.39456646 0.05199060 1.41473611 876.37701613 3 singlet -761.30299178 0.14356528 3.90660951 317.37039605 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0708 7.5651 -1.2805 22.4243 2 12.7425 3.7857 2.9556 13.6176 3 12.8725 3.7226 4.1611 14.0312 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3647 1.1309 -1.1113 2.8471 0.2810 1 -> 3 -1.1715 -0.5699 -0.1605 1.3126 0.1649 2 -> 3 0.9931 0.5043 0.0785 1.1166 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5523 -0.5525 H 0.2094 0.2073 0.2071 C -0.3266 -0.3265 -0.3267 H 0.2470 0.2470 0.2470 H 0.1970 0.1969 0.1965 C 0.6779 0.6202 0.6146 N -0.8553 -0.8666 -0.8105 N -0.6921 -0.6975 -0.6983 C 0.8457 0.7353 0.6346 O -0.8909 -0.9219 -0.9128 C 0.1449 0.1032 0.3189 C -0.0415 -0.3647 -0.5423 H 0.2189 0.2218 0.2247 C -0.2738 0.0597 0.0158 C -0.1943 -0.2051 -0.1977 H 0.2316 0.2317 0.2316 C -0.1566 -0.1724 -0.1608 H 0.2215 0.2191 0.2171 C -0.3571 -0.2467 -0.2587 H 0.2315 0.2312 0.2308 C -0.3497 -0.2719 -0.2629 H 0.2184 0.2182 0.2178 C 0.5204 0.5544 0.5779 O -0.9202 -0.8625 -0.8523 H 0.2183 0.2183 0.2183 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1480 -0.0716 0.0693 0.1784 0.4083 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1466 0.1564 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3747 -0.0205 0.3755 -0.5051 1 -> 3 0.1327 -0.1655 -0.0010 0.2121 0.0711 2 -> 3 -0.0761 0.1536 -0.0023 0.1715 0.0035 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5571 2.1362 1.0333 -7.4043 -1.8133 0.6558 8.7650 1 -> 3 -1.7130 1.9866 1.3038 -3.6186 -0.7278 -0.8077 4.7809 2 -> 3 1.4377 -1.5915 -1.0160 3.1369 0.5375 0.8210 4.0540 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509244918 1.51 2 0.0222384391 1.44 3 0.0131298803 1.39 4 0.0042395789 1.34 5 0.0022756748 1.34 6 0.0008456107 1.32 7 0.0003276626 1.35 8 0.0001417926 1.42 9 0.0000468443 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.93 sec ---------------------------- Energy calculation finished, energy: -7.613945665E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 67 Energy 1.1563E-06 Target: 1.0000E-06 converged? no Max step 2.8934E-03 Target: 1.8000E-03 converged? no RMS step 1.0833E-04 Target: 1.2000E-03 converged? yes Max grad 1.5392E-04 Target: 4.5000E-04 converged? yes RMS grad 4.1690E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.5262E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 67 is 8.600e-04 DFTD Energy: -0.2232323 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.65e-03 <<< >>> Purifying P... IDMP = 4.59e-06 <<< >>> Purifying P... IDMP = 4.56e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3067593296 -757.1706031766 -757.1706031766 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1706031766 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250827710 DISPERSION CONTRIBUTION TO ENERGY: -0.2232322531 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020943, 0.486911} ANGS QM DIPOLE MOMENT: {26.571115, 10.707879, -2.615018} (|D| = 28.766667) DEBYE MM DIPOLE MOMENT: {9.405857, 28.828241, -21.277962} (|D| = 37.044423) DEBYE TOT DIPOLE MOMENT: {35.976972, 39.536120, -23.892979} (|D| = 58.551873) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813626494 -761.3813626494 0.0002886967 2.51 2 -761.3813637175 -0.0000010681 0.0001239740 1.80 3 -761.3813638415 -0.0000001240 0.0000635098 1.68 4 -761.3813638655 -0.0000000241 0.0000249454 1.60 5 -761.3813638682 -0.0000000027 0.0000088922 1.47 6 -761.3813638687 -0.0000000005 0.0000042634 1.38 7 -761.3813638688 -0.0000000001 0.0000021312 1.32 8 -761.3813638689 -0.0000000001 0.0000009858 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3813638690 Singlet state 1 energy: -761.44653412028970 Singlet state 1 weight: 0.33333333333333 0.97926761955090 X56 X57 -0.16726493327993 X57 X58 -0.06957981071749 X56 X58 0.05432420023329 X56 A57 B58 0.05432420023329 X56 B57 A58 -0.03120033680857 A56 B57 X58 -0.03120033680857 B56 A57 X58 Singlet state 2 energy: -761.39457159956214 Singlet state 2 weight: 0.33333333333333 -0.66923612687462 X56 A57 B58 -0.66923612687462 X56 B57 A58 0.21327046983454 X56 X58 0.11432598492435 A56 X57 B58 0.11432598492435 B56 X57 A58 -0.09768628207382 A56 B57 X58 -0.09768628207382 B56 A57 X58 -0.09251966669282 X57 X58 0.07053899541854 X56 X57 Singlet state 3 energy: -761.30298588719074 Singlet state 3 weight: 0.33333333333333 0.46392778399962 A56 B57 X58 0.46392778399962 B56 A57 X58 0.44756193781193 X56 X58 0.40416972646199 A56 X57 B58 0.40416972646199 B56 X57 A58 -0.16302020905877 X57 X58 0.08576307334292 X56 A57 B58 0.08576307334292 X56 B57 A58 0.03518239121650 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44653412 2 singlet -761.39457160 0.05196252 1.41397190 876.85067106 3 singlet -761.30298589 0.14354823 3.90614552 317.40809473 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0711 7.5663 -1.2774 22.4248 2 12.7418 3.7877 2.9593 13.6183 3 12.8713 3.7248 4.1657 14.0320 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3649 1.1307 -1.1115 2.8472 0.2808 1 -> 3 -1.1713 -0.5698 -0.1602 1.3124 0.1648 2 -> 3 0.9933 0.5044 0.0783 1.1168 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2094 0.2073 0.2071 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2471 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6202 0.6146 N -0.8552 -0.8666 -0.8105 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7353 0.6345 O -0.8912 -0.9222 -0.9130 C 0.1450 0.1033 0.3191 C -0.0415 -0.3646 -0.5425 H 0.2190 0.2218 0.2248 C -0.2738 0.0597 0.0158 C -0.1945 -0.2053 -0.1979 H 0.2315 0.2317 0.2316 C -0.1565 -0.1723 -0.1608 H 0.2216 0.2191 0.2172 C -0.3570 -0.2465 -0.2586 H 0.2315 0.2312 0.2308 C -0.3496 -0.2719 -0.2628 H 0.2184 0.2182 0.2178 C 0.5205 0.5545 0.5781 O -0.9205 -0.8627 -0.8525 H 0.2183 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1783 0.4080 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2204 2 -> 3 -0.1317 -0.0634 -0.0117 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0134 0.3745 -0.0207 0.3753 -0.5053 1 -> 3 0.1326 -0.1654 -0.0010 0.2120 0.0710 2 -> 3 -0.0761 0.1536 -0.0024 0.1715 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5572 2.1361 1.0337 -7.4055 -1.8131 0.6559 8.7660 1 -> 3 -1.7123 1.9871 1.3035 -3.6179 -0.7269 -0.8085 4.7803 2 -> 3 1.4375 -1.5925 -1.0160 3.1373 0.5370 0.8219 4.0549 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509217021 1.50 2 0.0222348180 1.73 3 0.0131250238 1.52 4 0.0042363897 1.43 5 0.0022756930 1.33 6 0.0008449585 1.47 7 0.0003272389 1.46 8 0.0001416215 1.15 9 0.0000467913 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.49 sec ---------------------------- Energy calculation finished, energy: -7.613945716E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 68 Energy 5.1377E-06 Target: 1.0000E-06 converged? no Max step 5.5615E-03 Target: 1.8000E-03 converged? no RMS step 2.6223E-04 Target: 1.2000E-03 converged? yes Max grad 9.9879E-05 Target: 4.5000E-04 converged? yes RMS grad 3.5975E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.9157E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 68 is 6.947e-04 DFTD Energy: -0.2232354 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.85e-03 <<< >>> Purifying P... IDMP = 5.62e-06 <<< >>> Purifying P... IDMP = 6.81e-11 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3076023091 -757.1705373574 -757.1705373574 0.97 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705373574 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250169518 DISPERSION CONTRIBUTION TO ENERGY: -0.2232354125 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020943, 0.486911} ANGS QM DIPOLE MOMENT: {26.569272, 10.708098, -2.612216} (|D| = 28.764792) DEBYE MM DIPOLE MOMENT: {9.411213, 28.832725, -21.278734} (|D| = 37.049716) DEBYE TOT DIPOLE MOMENT: {35.980485, 39.540823, -23.890949} (|D| = 58.556379) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813504215 -761.3813504215 0.0002172137 2.60 2 -761.3813510438 -0.0000006223 0.0000905967 1.92 3 -761.3813511153 -0.0000000715 0.0000452397 1.98 4 -761.3813511285 -0.0000000132 0.0000166301 1.52 5 -761.3813511298 -0.0000000013 0.0000071190 1.44 6 -761.3813511301 -0.0000000003 0.0000024468 1.38 7 -761.3813511302 -0.0000000001 0.0000021124 1.33 8 -761.3813511302 -0.0000000000 0.0000009108 1.29 Canonicalizing Orbitals... State Averaged Energy: -761.3813511301 Singlet state 1 energy: -761.44651196994869 Singlet state 1 weight: 0.33333333333333 0.97926153649669 X56 X57 -0.16725256641884 X57 X58 -0.06960935586972 X56 X58 0.05439048895043 X56 A57 B58 0.05439048895043 X56 B57 A58 -0.03116985678327 A56 B57 X58 -0.03116985678327 B56 A57 X58 Singlet state 2 energy: -761.39456624705031 Singlet state 2 weight: 0.33333333333333 -0.66923106278863 X56 A57 B58 -0.66923106278863 X56 B57 A58 0.21330701217462 X56 X58 0.11427595741708 A56 X57 B58 0.11427595741708 B56 X57 A58 -0.09768793515215 A56 B57 X58 -0.09768793515215 B56 A57 X58 -0.09254778298228 X57 X58 0.07064517948195 X56 X57 Singlet state 3 energy: -761.30297517325198 Singlet state 3 weight: 0.33333333333333 0.46398249756429 A56 B57 X58 0.46398249756429 B56 A57 X58 0.44758784045602 X56 X58 0.40410006456498 A56 X57 B58 0.40410006456498 B56 X57 A58 -0.16301219683043 X57 X58 0.08573467038076 X56 A57 B58 0.08573467038076 X56 B57 A58 0.03518580530582 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44651197 2 singlet -761.39456625 0.05194572 1.41351481 877.13422064 3 singlet -761.30297517 0.14353680 3.90583432 317.43338446 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0656 7.5643 -1.2730 22.4187 2 12.7410 3.7887 2.9610 13.6182 3 12.8679 3.7250 4.1693 14.0300 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3653 1.1307 -1.1117 2.8476 0.2808 1 -> 3 -1.1713 -0.5698 -0.1602 1.3123 0.1648 2 -> 3 0.9935 0.5044 0.0782 1.1169 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2073 0.2071 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2471 0.2471 H 0.1970 0.1968 0.1965 C 0.6779 0.6202 0.6147 N -0.8552 -0.8666 -0.8105 N -0.6921 -0.6974 -0.6984 C 0.8457 0.7353 0.6345 O -0.8913 -0.9223 -0.9131 C 0.1450 0.1033 0.3193 C -0.0415 -0.3645 -0.5427 H 0.2190 0.2219 0.2248 C -0.2739 0.0596 0.0158 C -0.1945 -0.2054 -0.1979 H 0.2315 0.2316 0.2316 C -0.1564 -0.1722 -0.1607 H 0.2216 0.2192 0.2173 C -0.3570 -0.2466 -0.2585 H 0.2315 0.2312 0.2308 C -0.3496 -0.2719 -0.2629 H 0.2184 0.2181 0.2177 C 0.5206 0.5546 0.5782 O -0.9204 -0.8627 -0.8524 H 0.2182 0.2182 0.2182 H 0.2243 0.2219 0.2207 H 0.2025 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1783 0.4081 1 -> 3 0.1926 0.0926 0.0420 0.2178 0.2204 2 -> 3 -0.1317 -0.0634 -0.0117 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0134 0.3745 -0.0207 0.3753 -0.5054 1 -> 3 0.1326 -0.1655 -0.0010 0.2120 0.0709 2 -> 3 -0.0761 0.1537 -0.0024 0.1715 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5567 2.1354 1.0337 -7.4054 -1.8126 0.6565 8.7656 1 -> 3 -1.7120 1.9873 1.3030 -3.6179 -0.7264 -0.8088 4.7801 2 -> 3 1.4370 -1.5923 -1.0154 3.1365 0.5364 0.8220 4.0537 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509154862 1.50 2 0.0222233263 1.49 3 0.0131120049 1.39 4 0.0042305175 1.37 5 0.0022737888 1.32 6 0.0008435069 1.24 7 0.0003265183 1.23 8 0.0001412496 1.13 9 0.0000466646 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.25 sec ---------------------------- Energy calculation finished, energy: -7.613945662E+02 Converting Cartesians to HDLC Testing convergence in cycle 69 Energy 5.3525E-06 Target: 1.0000E-06 converged? no Max step 4.0407E-03 Target: 1.8000E-03 converged? no RMS step 2.1683E-04 Target: 1.2000E-03 converged? yes Max grad 1.6448E-04 Target: 4.5000E-04 converged? yes RMS grad 6.2344E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.3550E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 69 is 3.372e-04 **** resetting density **** DFTD Energy: -0.2232348 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.15e-14 <<< 1 0.3082628160 -757.1704528780 -757.1704528780 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704528780 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249324724 DISPERSION CONTRIBUTION TO ENERGY: -0.2232347782 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020943, 0.486911} ANGS QM DIPOLE MOMENT: {26.580029, 10.710292, -2.616643} (|D| = 28.775947) DEBYE MM DIPOLE MOMENT: {9.411461, 28.831068, -21.277441} (|D| = 37.047747) DEBYE TOT DIPOLE MOMENT: {35.991490, 39.541360, -23.894084} (|D| = 58.564782) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813573037 -761.3813573037 0.0001156478 2.41 2 -761.3813574503 -0.0000001465 0.0000486204 1.62 3 -761.3813574666 -0.0000000163 0.0000234221 1.49 4 -761.3813574696 -0.0000000031 0.0000080767 1.44 5 -761.3813574700 -0.0000000004 0.0000031025 1.59 6 -761.3813574701 -0.0000000001 0.0000017214 1.52 7 -761.3813574702 -0.0000000001 0.0000009318 1.44 Canonicalizing Orbitals... State Averaged Energy: -761.3813574702 Singlet state 1 energy: -761.44652801198527 Singlet state 1 weight: 0.33333333333333 0.97927042079496 X56 X57 -0.16724365342027 X57 X58 -0.06957931576459 X56 X58 0.05434032870170 X56 A57 B58 0.05434032870170 X56 B57 A58 -0.03118490934501 A56 B57 X58 -0.03118490934501 B56 A57 X58 Singlet state 2 energy: -761.39457152885120 Singlet state 2 weight: 0.33333333333333 -0.66924078064045 X56 A57 B58 -0.66924078064045 X56 B57 A58 0.21328334366687 X56 X58 0.11429922267643 A56 X57 B58 0.11429922267643 B56 X57 A58 -0.09766228195046 A56 B57 X58 -0.09766228195046 B56 A57 X58 -0.09251651684027 X57 X58 0.07056909551027 X56 X57 Singlet state 3 energy: -761.30297286962434 Singlet state 3 weight: 0.33333333333333 0.46395404079039 A56 B57 X58 0.46395404079039 B56 A57 X58 0.44757509767050 X56 X58 0.40413913547785 A56 X57 B58 0.40413913547785 B56 X57 A58 -0.16299228260084 X57 X58 0.08575849246618 X56 A57 B58 0.08575849246618 X56 B57 A58 0.03517703962306 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44652801 2 singlet -761.39457153 0.05195648 1.41380761 876.95256533 3 singlet -761.30297287 0.14355514 3.90633353 317.39281798 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0677 7.5662 -1.2741 22.4214 2 12.7394 3.7890 2.9615 13.6168 3 12.8680 3.7262 4.1686 14.0303 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3649 1.1305 -1.1115 2.8472 0.2808 1 -> 3 -1.1713 -0.5698 -0.1602 1.3124 0.1648 2 -> 3 0.9934 0.5043 0.0782 1.1168 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2073 0.2071 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2471 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6202 0.6146 N -0.8552 -0.8665 -0.8105 N -0.6921 -0.6974 -0.6984 C 0.8457 0.7353 0.6345 O -0.8913 -0.9223 -0.9131 C 0.1450 0.1033 0.3192 C -0.0415 -0.3647 -0.5426 H 0.2190 0.2219 0.2249 C -0.2738 0.0596 0.0158 C -0.1946 -0.2055 -0.1980 H 0.2315 0.2316 0.2316 C -0.1564 -0.1722 -0.1607 H 0.2216 0.2192 0.2173 C -0.3569 -0.2465 -0.2585 H 0.2316 0.2312 0.2309 C -0.3496 -0.2719 -0.2629 H 0.2183 0.2181 0.2177 C 0.5207 0.5546 0.5782 O -0.9205 -0.8627 -0.8525 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2022 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1783 0.4080 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2204 2 -> 3 -0.1317 -0.0634 -0.0117 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0134 0.3745 -0.0207 0.3753 -0.5053 1 -> 3 0.1326 -0.1655 -0.0010 0.2121 0.0709 2 -> 3 -0.0761 0.1537 -0.0024 0.1715 0.0034 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5568 2.1355 1.0339 -7.4050 -1.8127 0.6560 8.7653 1 -> 3 -1.7119 1.9874 1.3028 -3.6178 -0.7262 -0.8089 4.7799 2 -> 3 1.4372 -1.5925 -1.0152 3.1372 0.5364 0.8221 4.0544 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509197302 1.65 2 0.0222318841 1.51 3 0.0131207331 1.46 4 0.0042347226 1.42 5 0.0022748200 1.36 6 0.0008445680 1.38 7 0.0003269739 1.20 8 0.0001414890 1.16 9 0.0000467428 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.10 sec ---------------------------- Energy calculation finished, energy: -7.613945715E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 70 Energy 5.2818E-06 Target: 1.0000E-06 converged? no Max step 1.4390E-03 Target: 1.8000E-03 converged? yes RMS step 1.0076E-04 Target: 1.2000E-03 converged? yes Max grad 1.0878E-04 Target: 4.5000E-04 converged? yes RMS grad 3.6459E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8409E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 70 is 4.732e-04 DFTD Energy: -0.2232370 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.42e-04 <<< >>> Purifying P... IDMP = 7.09e-08 <<< >>> Purifying P... IDMP = 2.78e-15 <<< 1 0.3094165806 -757.1704653542 -757.1704653542 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704653542 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249449486 DISPERSION CONTRIBUTION TO ENERGY: -0.2232369900 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020943, 0.486911} ANGS QM DIPOLE MOMENT: {26.579377, 10.710984, -2.618511} (|D| = 28.775772) DEBYE MM DIPOLE MOMENT: {9.410034, 28.830926, -21.277271} (|D| = 37.047177) DEBYE TOT DIPOLE MOMENT: {35.989412, 39.541910, -23.895782} (|D| = 58.564570) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813617993 -761.3813617993 0.0001407932 3.05 2 -761.3813620523 -0.0000002530 0.0000588181 1.74 3 -761.3813620807 -0.0000000284 0.0000271852 1.56 4 -761.3813620862 -0.0000000055 0.0000112607 1.44 5 -761.3813620871 -0.0000000008 0.0000039665 1.44 6 -761.3813620872 -0.0000000001 0.0000015720 1.37 7 -761.3813620873 -0.0000000001 0.0000011094 1.25 8 -761.3813620873 -0.0000000000 0.0000006487 1.36 Canonicalizing Orbitals... State Averaged Energy: -761.3813620870 Singlet state 1 energy: -761.44654599589148 Singlet state 1 weight: 0.33333333333333 0.97928267007843 X56 X57 -0.16721688278726 X57 X58 -0.06955390585235 X56 X58 0.05428274212367 X56 A57 B58 0.05428274212367 X56 B57 A58 -0.03121010993148 A56 B57 X58 -0.03121010993148 B56 A57 X58 Singlet state 2 energy: -761.39457207960004 Singlet state 2 weight: 0.33333333333333 -0.66924471404990 X56 A57 B58 -0.66924471404990 X56 B57 A58 0.21326020037459 X56 X58 0.11436088964745 A56 X57 B58 0.11436088964745 B56 X57 A58 -0.09763877026505 A56 B57 X58 -0.09763877026505 B56 A57 X58 -0.09247737932915 X57 X58 0.07048093076495 X56 X57 Singlet state 3 energy: -761.30296818549846 Singlet state 3 weight: 0.33333333333333 0.46386825256917 A56 B57 X58 0.46386825256917 B56 A57 X58 0.44762552041020 X56 X58 0.40419466787668 A56 X57 B58 0.40419466787668 B56 X57 A58 -0.16299856239419 X57 X58 0.08582637922178 X56 A57 B58 0.08582637922178 X56 B57 A58 0.03516186615138 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44654600 2 singlet -761.39457208 0.05197392 1.41428199 876.65841678 3 singlet -761.30296819 0.14357781 3.90695036 317.34270808 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0688 7.5676 -1.2755 22.4230 2 12.7371 3.7888 2.9614 13.6147 3 12.8671 3.7268 4.1672 14.0291 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3645 1.1302 -1.1113 2.8466 0.2808 1 -> 3 -1.1714 -0.5698 -0.1602 1.3125 0.1649 2 -> 3 0.9932 0.5042 0.0783 1.1166 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2095 0.2073 0.2071 C -0.3266 -0.3265 -0.3267 H 0.2470 0.2470 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6202 0.6146 N -0.8552 -0.8666 -0.8104 N -0.6921 -0.6974 -0.6983 C 0.8457 0.7352 0.6345 O -0.8911 -0.9222 -0.9130 C 0.1451 0.1034 0.3192 C -0.0416 -0.3649 -0.5425 H 0.2191 0.2219 0.2249 C -0.2738 0.0597 0.0157 C -0.1948 -0.2056 -0.1981 H 0.2315 0.2316 0.2316 C -0.1564 -0.1722 -0.1607 H 0.2216 0.2192 0.2172 C -0.3569 -0.2465 -0.2585 H 0.2316 0.2313 0.2309 C -0.3497 -0.2719 -0.2629 H 0.2183 0.2180 0.2176 C 0.5207 0.5547 0.5782 O -0.9204 -0.8626 -0.8524 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1784 0.4080 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0135 0.3745 -0.0208 0.3753 -0.5050 1 -> 3 0.1325 -0.1656 -0.0010 0.2121 0.0708 2 -> 3 -0.0761 0.1537 -0.0024 0.1715 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5565 2.1357 1.0341 -7.4038 -1.8127 0.6555 8.7642 1 -> 3 -1.7119 1.9872 1.3023 -3.6181 -0.7260 -0.8088 4.7799 2 -> 3 1.4375 -1.5924 -1.0149 3.1379 0.5365 0.8219 4.0548 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509228006 1.50 2 0.0222410721 1.48 3 0.0131305191 1.47 4 0.0042397482 1.34 5 0.0022752834 1.39 6 0.0008457632 1.26 7 0.0003275253 1.51 8 0.0001417625 1.14 9 0.0000468302 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.15 sec ---------------------------- Energy calculation finished, energy: -7.613945721E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 71 Energy 5.5075E-07 Target: 1.0000E-06 converged? yes Max step 1.9185E-03 Target: 1.8000E-03 converged? no RMS step 1.3690E-04 Target: 1.2000E-03 converged? yes Max grad 6.3970E-05 Target: 4.5000E-04 converged? yes RMS grad 2.9855E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.1109E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 71 is 5.310e-04 DFTD Energy: -0.2232363 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.90e-04 <<< >>> Purifying P... IDMP = 2.25e-07 <<< >>> Purifying P... IDMP = 1.78e-15 <<< 1 0.3107793160 -757.1704795779 -757.1704795779 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704795779 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249591723 DISPERSION CONTRIBUTION TO ENERGY: -0.2232363323 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.020944, 0.486911} ANGS QM DIPOLE MOMENT: {26.578219, 10.712363, -2.619780} (|D| = 28.775331) DEBYE MM DIPOLE MOMENT: {9.411092, 28.833489, -21.277450} (|D| = 37.049543) DEBYE TOT DIPOLE MOMENT: {35.989311, 39.545852, -23.897229} (|D| = 58.567760) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813669947 -761.3813669947 0.0001740789 2.70 2 -761.3813672980 -0.0000003032 0.0000746162 1.97 3 -761.3813673344 -0.0000000365 0.0000352129 1.69 4 -761.3813673414 -0.0000000070 0.0000120288 1.51 5 -761.3813673422 -0.0000000008 0.0000041987 1.39 6 -761.3813673422 -0.0000000000 0.0000016205 1.36 7 -761.3813673423 -0.0000000001 0.0000008183 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3813673422 Singlet state 1 energy: -761.44656052566529 Singlet state 1 weight: 0.33333333333333 0.97929043149786 X56 X57 -0.16721356656729 X57 X58 -0.06952873904444 X56 X58 0.05422763189714 X56 A57 B58 0.05422763189714 X56 B57 A58 -0.03122572694181 A56 B57 X58 -0.03122572694181 B56 A57 X58 Singlet state 2 energy: -761.39457511496789 Singlet state 2 weight: 0.33333333333333 -0.66925254646940 X56 A57 B58 -0.66925254646940 X56 B57 A58 0.21323698883348 X56 X58 0.11438140808370 A56 X57 B58 0.11438140808370 B56 X57 A58 -0.09762945638454 A56 B57 X58 -0.09762945638454 B56 A57 X58 -0.09244841971725 X57 X58 0.07039957269165 X56 X57 Singlet state 3 energy: -761.30296638599896 Singlet state 3 weight: 0.33333333333333 0.46382672121393 A56 B57 X58 0.46382672121393 B56 A57 X58 0.44764121824199 X56 X58 0.40423102695036 A56 X57 B58 0.40423102695036 B56 X57 A58 -0.16299101880868 X57 X58 0.08584520629479 X56 A57 B58 0.08584520629479 X56 B57 A58 0.03516486468236 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44656053 2 singlet -761.39457511 0.05198541 1.41459476 876.46458033 3 singlet -761.30296639 0.14359414 3.90739470 317.30662042 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0695 7.5687 -1.2767 22.4241 2 12.7349 3.7887 2.9616 13.6126 3 12.8666 3.7276 4.1662 14.0287 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3641 1.1300 -1.1112 2.8462 0.2808 1 -> 3 -1.1714 -0.5698 -0.1603 1.3124 0.1649 2 -> 3 0.9931 0.5042 0.0785 1.1165 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2095 0.2073 0.2071 C -0.3266 -0.3265 -0.3267 H 0.2470 0.2470 0.2470 H 0.1970 0.1969 0.1965 C 0.6778 0.6201 0.6145 N -0.8551 -0.8665 -0.8104 N -0.6921 -0.6974 -0.6983 C 0.8457 0.7352 0.6345 O -0.8910 -0.9221 -0.9129 C 0.1450 0.1033 0.3191 C -0.0417 -0.3650 -0.5425 H 0.2191 0.2219 0.2249 C -0.2737 0.0599 0.0158 C -0.1950 -0.2058 -0.1983 H 0.2316 0.2317 0.2316 C -0.1564 -0.1722 -0.1607 H 0.2215 0.2191 0.2172 C -0.3569 -0.2464 -0.2584 H 0.2316 0.2313 0.2309 C -0.3497 -0.2719 -0.2629 H 0.2183 0.2180 0.2177 C 0.5206 0.5547 0.5782 O -0.9204 -0.8626 -0.8524 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1784 0.4080 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1467 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3746 -0.0208 0.3754 -0.5048 1 -> 3 0.1325 -0.1656 -0.0009 0.2121 0.0708 2 -> 3 -0.0761 0.1537 -0.0024 0.1715 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5564 2.1360 1.0344 -7.4031 -1.8128 0.6549 8.7637 1 -> 3 -1.7117 1.9873 1.3021 -3.6181 -0.7256 -0.8086 4.7797 2 -> 3 1.4376 -1.5925 -1.0148 3.1382 0.5363 0.8215 4.0550 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509283606 1.50 2 0.0222494130 1.45 3 0.0131374612 1.51 4 0.0042431596 1.45 5 0.0022763598 1.40 6 0.0008466204 1.44 7 0.0003279043 1.22 8 0.0001419498 1.11 9 0.0000468888 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.21 sec ---------------------------- Energy calculation finished, energy: -7.613945751E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 72 Energy 3.0354E-06 Target: 1.0000E-06 converged? no Max step 3.3005E-03 Target: 1.8000E-03 converged? no RMS step 1.5698E-04 Target: 1.2000E-03 converged? yes Max grad 1.0048E-04 Target: 4.5000E-04 converged? yes RMS grad 3.4955E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.5871E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 72 is 1.153e-03 DFTD Energy: -0.2232494 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.26e-04 <<< >>> Purifying P... IDMP = 7.99e-07 <<< >>> Purifying P... IDMP = 1.78e-15 <<< 1 0.3127225871 -757.1704205798 -757.1704205798 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704205798 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249001743 DISPERSION CONTRIBUTION TO ENERGY: -0.2232493926 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020944, 0.486910} ANGS QM DIPOLE MOMENT: {26.577348, 10.714965, -2.619424} (|D| = 28.775463) DEBYE MM DIPOLE MOMENT: {9.417974, 28.837469, -21.275187} (|D| = 37.053089) DEBYE TOT DIPOLE MOMENT: {35.995322, 39.552434, -23.894611} (|D| = 58.574830) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813621251 -761.3813621251 0.0003703545 2.40 2 -761.3813638644 -0.0000017393 0.0001542262 1.75 3 -761.3813640698 -0.0000002054 0.0000742130 1.62 4 -761.3813641125 -0.0000000427 0.0000361291 1.60 5 -761.3813641191 -0.0000000066 0.0000107183 1.50 6 -761.3813641208 -0.0000000018 0.0000067788 1.46 7 -761.3813641214 -0.0000000006 0.0000039625 1.39 8 -761.3813641217 -0.0000000002 0.0000022584 1.34 9 -761.3813641217 -0.0000000000 0.0000011294 1.34 10 -761.3813641217 0.0000000000 0.0000003837 1.57 Canonicalizing Orbitals... State Averaged Energy: -761.3813641218 Singlet state 1 energy: -761.44653632735992 Singlet state 1 weight: 0.33333333333333 0.97927880156412 X56 X57 -0.16717946709680 X57 X58 -0.06957964646905 X56 X58 0.05436422031953 X56 A57 B58 0.05436422031953 X56 B57 A58 -0.03124722245701 A56 B57 X58 -0.03124722245701 B56 A57 X58 Singlet state 2 energy: -761.39457453114187 Singlet state 2 weight: 0.33333333333333 -0.66921860851516 X56 A57 B58 -0.66921860851516 X56 B57 A58 0.21324611057535 X56 X58 0.11453311532213 A56 X57 B58 0.11453311532213 B56 X57 A58 -0.09760007337915 A56 B57 X58 -0.09760007337915 B56 A57 X58 -0.09247287297343 X57 X58 0.07057304346968 X56 X57 Singlet state 3 energy: -761.30298150686099 Singlet state 3 weight: 0.33333333333333 0.46383567759266 A56 B57 X58 0.46383567759266 B56 A57 X58 0.44781347538857 X56 X58 0.40406986104751 A56 X57 B58 0.40406986104751 B56 X57 A58 -0.16314616660309 X57 X58 0.08597680754610 X56 A57 B58 0.08597680754610 X56 B57 A58 0.03507734143152 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44653633 2 singlet -761.39457453 0.05196180 1.41395218 876.86289709 3 singlet -761.30298151 0.14355482 3.90632477 317.39352961 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0649 7.5668 -1.2732 22.4190 2 12.7345 3.7902 2.9626 13.6129 3 12.8590 3.7256 4.1702 14.0223 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3644 1.1298 -1.1113 2.8464 0.2807 1 -> 3 -1.1717 -0.5701 -0.1602 1.3129 0.1650 2 -> 3 0.9936 0.5045 0.0785 1.1171 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5524 -0.5525 H 0.2095 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2470 0.2470 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6201 0.6143 N -0.8554 -0.8668 -0.8104 N -0.6919 -0.6973 -0.6982 C 0.8457 0.7352 0.6344 O -0.8911 -0.9221 -0.9129 C 0.1453 0.1037 0.3192 C -0.0419 -0.3653 -0.5426 H 0.2191 0.2220 0.2249 C -0.2738 0.0598 0.0159 C -0.1953 -0.2062 -0.1987 H 0.2316 0.2317 0.2317 C -0.1562 -0.1720 -0.1605 H 0.2215 0.2191 0.2172 C -0.3570 -0.2464 -0.2583 H 0.2316 0.2312 0.2309 C -0.3496 -0.2719 -0.2629 H 0.2183 0.2180 0.2176 C 0.5207 0.5546 0.5782 O -0.9201 -0.8624 -0.8521 H 0.2182 0.2182 0.2182 H 0.2243 0.2219 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0715 0.0693 0.1783 0.4079 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1467 0.1566 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3744 -0.0209 0.3753 -0.5048 1 -> 3 0.1323 -0.1656 -0.0008 0.2119 0.0706 2 -> 3 -0.0760 0.1537 -0.0025 0.1715 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5535 2.1367 1.0346 -7.3996 -1.8107 0.6551 8.7593 1 -> 3 -1.7117 1.9862 1.3014 -3.6189 -0.7251 -0.8096 4.7798 2 -> 3 1.4380 -1.5921 -1.0144 3.1397 0.5362 0.8222 4.0562 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508986148 1.50 2 0.0222307796 1.44 3 0.0131301699 1.41 4 0.0042391953 1.37 5 0.0022707899 1.55 6 0.0008452904 1.28 7 0.0003274166 1.21 8 0.0001417164 1.13 9 0.0000468203 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.87 sec ---------------------------- Energy calculation finished, energy: -7.613945745E+02 Converting Cartesians to HDLC Testing convergence in cycle 73 Energy 5.8383E-07 Target: 1.0000E-06 converged? yes Max step 7.5179E-03 Target: 1.8000E-03 converged? no RMS step 3.4112E-04 Target: 1.2000E-03 converged? yes Max grad 3.3658E-04 Target: 4.5000E-04 converged? yes RMS grad 8.3704E-06 Target: 3.0000E-04 converged? yes Predicted step length 7.7697E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 73 is 2.337e-04 DFTD Energy: -0.2232379 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.84e-04 <<< >>> Purifying P... IDMP = 8.65e-07 <<< >>> Purifying P... IDMP = 1.58e-12 <<< >>> Purifying P... IDMP = 6.66e-16 <<< 1 0.3133609728 -757.1704532266 -757.1704532266 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704532266 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249328210 DISPERSION CONTRIBUTION TO ENERGY: -0.2232378982 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020945, 0.486910} ANGS QM DIPOLE MOMENT: {26.575586, 10.715788, -2.619428} (|D| = 28.774142) DEBYE MM DIPOLE MOMENT: {9.419849, 28.840259, -21.274958} (|D| = 37.055606) DEBYE TOT DIPOLE MOMENT: {35.995435, 39.556046, -23.894386} (|D| = 58.577247) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813701825 -761.3813701825 0.0001231487 2.67 2 -761.3813704675 -0.0000002850 0.0000910609 1.70 3 -761.3813704969 -0.0000000294 0.0000336255 1.68 4 -761.3813705052 -0.0000000083 0.0000222130 1.59 5 -761.3813705069 -0.0000000017 0.0000070774 1.51 6 -761.3813705077 -0.0000000008 0.0000051246 1.41 7 -761.3813705082 -0.0000000005 0.0000028579 1.42 8 -761.3813705084 -0.0000000002 0.0000015363 1.35 9 -761.3813705085 -0.0000000001 0.0000007267 1.63 Canonicalizing Orbitals... State Averaged Energy: -761.3813705084 Singlet state 1 energy: -761.44655793570280 Singlet state 1 weight: 0.33333333333333 0.97928691665003 X56 X57 -0.16721055398592 X57 X58 -0.06953713957288 X56 X58 0.05426243657353 X56 A57 B58 0.05426243657353 X56 B57 A58 -0.03123127588010 A56 B57 X58 -0.03123127588010 B56 A57 X58 Singlet state 2 energy: -761.39458084027547 Singlet state 2 weight: 0.33333333333333 -0.66924695137513 X56 A57 B58 -0.66924695137513 X56 B57 A58 0.21323575800907 X56 X58 0.11441476923317 A56 X57 B58 0.11441476923317 B56 X57 A58 -0.09761279130172 A56 B57 X58 -0.09761279130172 B56 A57 X58 -0.09245225061821 X57 X58 0.07044243127067 X56 X57 Singlet state 3 energy: -761.30297274912357 Singlet state 3 weight: 0.33333333333333 0.46385707851248 A56 B57 X58 0.46385707851248 B56 A57 X58 0.44769264849523 X56 X58 0.40415522890803 A56 X57 B58 0.40415522890803 B56 X57 A58 -0.16303129105420 X57 X58 0.08587103040379 X56 A57 B58 0.08587103040379 X56 B57 A58 0.03513895581299 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44655794 2 singlet -761.39458084 0.05197710 1.41436849 876.60479670 3 singlet -761.30297275 0.14358519 3.90715107 317.32640571 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0664 7.5678 -1.2754 22.4208 2 12.7327 3.7895 2.9628 13.6110 3 12.8621 3.7274 4.1684 14.0251 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3642 1.1298 -1.1113 2.8462 0.2807 1 -> 3 -1.1714 -0.5700 -0.1603 1.3125 0.1649 2 -> 3 0.9933 0.5044 0.0786 1.1168 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2470 0.2470 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6201 0.6145 N -0.8551 -0.8665 -0.8103 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7352 0.6345 O -0.8910 -0.9220 -0.9129 C 0.1451 0.1034 0.3191 C -0.0418 -0.3652 -0.5426 H 0.2191 0.2220 0.2249 C -0.2737 0.0599 0.0159 C -0.1954 -0.2063 -0.1988 H 0.2316 0.2317 0.2317 C -0.1563 -0.1721 -0.1606 H 0.2215 0.2191 0.2172 C -0.3569 -0.2463 -0.2583 H 0.2316 0.2312 0.2309 C -0.3495 -0.2718 -0.2629 H 0.2183 0.2181 0.2177 C 0.5207 0.5547 0.5782 O -0.9202 -0.8625 -0.8523 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1783 0.4079 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1467 0.1566 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3745 -0.0210 0.3754 -0.5048 1 -> 3 0.1324 -0.1657 -0.0008 0.2121 0.0706 2 -> 3 -0.0761 0.1538 -0.0025 0.1716 0.0033 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5552 2.1368 1.0350 -7.4020 -1.8119 0.6543 8.7623 1 -> 3 -1.7112 1.9870 1.3018 -3.6179 -0.7248 -0.8087 4.7791 2 -> 3 1.4375 -1.5925 -1.0146 3.1384 0.5358 0.8215 4.0551 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509207566 1.70 2 0.0222445548 1.61 3 0.0131343009 1.45 4 0.0042412691 1.55 5 0.0022747639 1.28 6 0.0008460361 1.28 7 0.0003276474 1.17 8 0.0001418214 1.14 9 0.0000468452 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.27 sec ---------------------------- Energy calculation finished, energy: -7.613945808E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 74 Energy 6.3091E-06 Target: 1.0000E-06 converged? no Max step 1.2937E-03 Target: 1.8000E-03 converged? yes RMS step 5.7780E-05 Target: 1.2000E-03 converged? yes Max grad 6.0846E-05 Target: 4.5000E-04 converged? yes RMS grad 3.1050E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.7549E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 74 is 2.047e-04 DFTD Energy: -0.2232346 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.88e-04 <<< >>> Purifying P... IDMP = 9.26e-07 <<< >>> Purifying P... IDMP = 3.44e-15 <<< 1 0.3134293720 -757.1704735949 -757.1704735949 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704735949 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249531894 DISPERSION CONTRIBUTION TO ENERGY: -0.2232346426 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020945, 0.486910} ANGS QM DIPOLE MOMENT: {26.575272, 10.716654, -2.618101} (|D| = 28.774054) DEBYE MM DIPOLE MOMENT: {9.422741, 28.841480, -21.273586} (|D| = 37.056503) DEBYE TOT DIPOLE MOMENT: {35.998013, 39.558133, -23.891687} (|D| = 58.579139) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813713751 -761.3813713751 0.0000640062 2.43 2 -761.3813714343 -0.0000000593 0.0000229851 1.64 3 -761.3813714404 -0.0000000061 0.0000126755 1.58 4 -761.3813714419 -0.0000000015 0.0000051984 1.41 5 -761.3813714421 -0.0000000002 0.0000023828 1.34 6 -761.3813714422 -0.0000000001 0.0000015870 1.29 7 -761.3813714423 -0.0000000001 0.0000009186 1.58 Canonicalizing Orbitals... State Averaged Energy: -761.3813714426 Singlet state 1 energy: -761.44655716177158 Singlet state 1 weight: 0.33333333333333 0.97928396950764 X56 X57 -0.16722629099228 X57 X58 -0.06953867746211 X56 X58 0.05426446079167 X56 A57 B58 0.05426446079167 X56 B57 A58 -0.03121889690741 A56 B57 X58 -0.03121889690741 B56 A57 X58 Singlet state 2 energy: -761.39458251150791 Singlet state 2 weight: 0.33333333333333 -0.66925076632885 X56 A57 B58 -0.66925076632885 X56 B57 A58 0.21324320246340 X56 X58 0.11436993436784 A56 X57 B58 0.11436993436784 B56 X57 A58 -0.09762333182700 A56 B57 X58 -0.09762333182700 B56 A57 X58 -0.09246272720852 X57 X58 0.07045005754571 X56 X57 Singlet state 3 energy: -761.30297465445688 Singlet state 3 weight: 0.33333333333333 0.46389001736221 A56 B57 X58 0.46389001736221 B56 A57 X58 0.44765204535168 X56 X58 0.40415339227829 A56 X57 B58 0.40415339227829 B56 X57 A58 -0.16300671996056 X57 X58 0.08582766967948 X56 A57 B58 0.08582766967948 X56 B57 A58 0.03515469212240 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44655716 2 singlet -761.39458251 0.05197465 1.41430196 876.64603684 3 singlet -761.30297465 0.14358251 3.90707817 317.33232705 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0665 7.5677 -1.2750 22.4208 2 12.7330 3.7897 2.9633 13.6115 3 12.8630 3.7279 4.1689 14.0262 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3643 1.1298 -1.1114 2.8464 0.2807 1 -> 3 -1.1712 -0.5700 -0.1603 1.3124 0.1649 2 -> 3 0.9933 0.5045 0.0785 1.1168 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2471 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6202 0.6145 N -0.8551 -0.8664 -0.8103 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7352 0.6345 O -0.8911 -0.9221 -0.9129 C 0.1451 0.1033 0.3190 C -0.0418 -0.3651 -0.5427 H 0.2191 0.2220 0.2249 C -0.2736 0.0599 0.0159 C -0.1955 -0.2063 -0.1989 H 0.2316 0.2318 0.2317 C -0.1563 -0.1721 -0.1606 H 0.2215 0.2191 0.2172 C -0.3569 -0.2462 -0.2582 H 0.2316 0.2312 0.2309 C -0.3495 -0.2718 -0.2628 H 0.2184 0.2181 0.2177 C 0.5207 0.5546 0.5782 O -0.9203 -0.8625 -0.8523 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1783 0.4080 1 -> 3 0.1927 0.0926 0.0420 0.2179 0.2204 2 -> 3 -0.1317 -0.0634 -0.0118 0.1467 0.1566 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3745 -0.0210 0.3754 -0.5050 1 -> 3 0.1324 -0.1657 -0.0008 0.2121 0.0706 2 -> 3 -0.0761 0.1538 -0.0025 0.1716 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5559 2.1371 1.0352 -7.4034 -1.8122 0.6542 8.7639 1 -> 3 -1.7111 1.9872 1.3019 -3.6177 -0.7247 -0.8087 4.7790 2 -> 3 1.4373 -1.5926 -1.0147 3.1380 0.5357 0.8216 4.0548 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509248144 1.50 2 0.0222442773 1.44 3 0.0131319056 1.42 4 0.0042400558 1.41 5 0.0022756007 1.32 6 0.0008458419 1.57 7 0.0003275320 1.18 8 0.0001417679 1.11 9 0.0000468276 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.57 sec ---------------------------- Energy calculation finished, energy: -7.613945825E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 75 Energy 1.6712E-06 Target: 1.0000E-06 converged? no Max step 9.9003E-04 Target: 1.8000E-03 converged? yes RMS step 5.0234E-05 Target: 1.2000E-03 converged? yes Max grad 4.9779E-05 Target: 4.5000E-04 converged? yes RMS grad 2.6282E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.7345E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 75 is 4.437e-04 DFTD Energy: -0.2232310 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.63e-04 <<< >>> Purifying P... IDMP = 1.16e-06 <<< >>> Purifying P... IDMP = 3.11e-15 <<< 1 0.3137847408 -757.1704797220 -757.1704797220 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1704797220 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8249593165 DISPERSION CONTRIBUTION TO ENERGY: -0.2232309814 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020945, 0.486909} ANGS QM DIPOLE MOMENT: {26.574291, 10.717833, -2.616165} (|D| = 28.773412) DEBYE MM DIPOLE MOMENT: {9.427022, 28.842314, -21.270394} (|D| = 37.056410) DEBYE TOT DIPOLE MOMENT: {36.001313, 39.560148, -23.886559} (|D| = 58.580436) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813722182 -761.3813722182 0.0001285267 2.65 2 -761.3813724046 -0.0000001864 0.0000447752 1.86 3 -761.3813724260 -0.0000000213 0.0000192478 1.78 4 -761.3813724302 -0.0000000043 0.0000075998 1.53 5 -761.3813724309 -0.0000000006 0.0000034155 1.44 6 -761.3813724310 -0.0000000001 0.0000023429 1.33 7 -761.3813724311 -0.0000000001 0.0000015807 1.44 8 -761.3813724312 -0.0000000000 0.0000008783 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3813724313 Singlet state 1 energy: -761.44655637976621 Singlet state 1 weight: 0.33333333333333 0.97928002077387 X56 X57 -0.16723553166312 X57 X58 -0.06955223243340 X56 X58 0.05428018500292 X56 A57 B58 0.05428018500292 X56 B57 A58 -0.03120168491409 A56 B57 X58 -0.03120168491409 B56 A57 X58 Singlet state 2 energy: -761.39458329332138 Singlet state 2 weight: 0.33333333333333 -0.66925001651606 X56 A57 B58 -0.66925001651606 X56 B57 A58 0.21326533516267 X56 X58 0.11432264064677 A56 X57 B58 0.11432264064677 B56 X57 A58 -0.09763967393889 A56 B57 X58 -0.09763967393889 B56 A57 X58 -0.09248251024568 X57 X58 0.07047956243081 X56 X57 Singlet state 3 energy: -761.30297762068085 Singlet state 3 weight: 0.33333333333333 0.46391205208485 A56 B57 X58 0.46391205208485 B56 A57 X58 0.44763355287220 X56 X58 0.40414894762348 A56 X57 B58 0.40414894762348 B56 X57 A58 -0.16298921569032 X57 X58 0.08579115341611 X56 A57 B58 0.08579115341611 X56 B57 A58 0.03517024357672 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44655638 2 singlet -761.39458329 0.05197309 1.41425941 876.67241426 3 singlet -761.30297762 0.14357876 3.90697617 317.34061125 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0652 7.5672 -1.2738 22.4193 2 12.7336 3.7902 2.9638 13.6123 3 12.8632 3.7282 4.1700 14.0267 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3647 1.1299 -1.1116 2.8468 0.2808 1 -> 3 -1.1711 -0.5700 -0.1604 1.3123 0.1649 2 -> 3 0.9933 0.5046 0.0785 1.1168 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2471 0.2471 H 0.1970 0.1969 0.1965 C 0.6778 0.6202 0.6146 N -0.8550 -0.8664 -0.8103 N -0.6921 -0.6974 -0.6984 C 0.8457 0.7353 0.6345 O -0.8911 -0.9221 -0.9129 C 0.1450 0.1033 0.3190 C -0.0417 -0.3650 -0.5427 H 0.2191 0.2220 0.2249 C -0.2736 0.0599 0.0159 C -0.1956 -0.2065 -0.1991 H 0.2316 0.2318 0.2317 C -0.1563 -0.1721 -0.1606 H 0.2215 0.2191 0.2172 C -0.3568 -0.2461 -0.2581 H 0.2316 0.2312 0.2309 C -0.3494 -0.2718 -0.2628 H 0.2184 0.2181 0.2177 C 0.5207 0.5546 0.5782 O -0.9203 -0.8625 -0.8523 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1784 0.4080 1 -> 3 0.1927 0.0927 0.0420 0.2179 0.2204 2 -> 3 -0.1317 -0.0634 -0.0118 0.1467 0.1566 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0135 0.3746 -0.0210 0.3754 -0.5053 1 -> 3 0.1324 -0.1657 -0.0007 0.2121 0.0706 2 -> 3 -0.0761 0.1538 -0.0026 0.1716 0.0032 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5564 2.1375 1.0355 -7.4053 -1.8123 0.6541 8.7659 1 -> 3 -1.7111 1.9875 1.3020 -3.6175 -0.7245 -0.8087 4.7789 2 -> 3 1.4370 -1.5927 -1.0146 3.1372 0.5354 0.8216 4.0540 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509279084 1.57 2 0.0222406318 1.50 3 0.0131260662 1.42 4 0.0042373508 1.38 5 0.0022758365 1.41 6 0.0008452557 1.36 7 0.0003272385 1.51 8 0.0001416221 1.11 9 0.0000467788 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.77 sec ---------------------------- Energy calculation finished, energy: -7.613945833E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 76 Energy 7.8181E-07 Target: 1.0000E-06 converged? yes Max step 2.1314E-03 Target: 1.8000E-03 converged? no RMS step 1.2899E-04 Target: 1.2000E-03 converged? yes Max grad 1.1358E-04 Target: 4.5000E-04 converged? yes RMS grad 3.2593E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.8377E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 76 is 6.997e-04 DFTD Energy: -0.2232391 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.44e-04 <<< >>> Purifying P... IDMP = 1.62e-06 <<< >>> Purifying P... IDMP = 2.66e-15 <<< 1 0.3137754868 -757.1706465946 -757.1706465946 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1706465946 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8251261890 DISPERSION CONTRIBUTION TO ENERGY: -0.2232391429 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020945, 0.486909} ANGS QM DIPOLE MOMENT: {26.576527, 10.720932, -2.613657} (|D| = 28.776403) DEBYE MM DIPOLE MOMENT: {9.428980, 28.841902, -21.267479} (|D| = 37.054913) DEBYE TOT DIPOLE MOMENT: {36.005508, 39.562834, -23.881135} (|D| = 58.582617) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813787653 -761.3813787653 0.0002373609 2.48 2 -761.3813793697 -0.0000006044 0.0000765052 1.76 3 -761.3813794377 -0.0000000680 0.0000328293 1.58 4 -761.3813794518 -0.0000000141 0.0000211406 2.10 5 -761.3813794539 -0.0000000021 0.0000075152 1.46 6 -761.3813794546 -0.0000000007 0.0000052358 1.50 7 -761.3813794549 -0.0000000003 0.0000031117 1.89 8 -761.3813794551 -0.0000000001 0.0000017489 1.68 9 -761.3813794551 -0.0000000000 0.0000007623 1.42 Canonicalizing Orbitals... State Averaged Energy: -761.3813794549 Singlet state 1 energy: -761.44655695040569 Singlet state 1 weight: 0.33333333333333 0.97927753987434 X56 X57 -0.16721135503951 X57 X58 -0.06956995015577 X56 X58 0.05433554788052 X56 A57 B58 0.05433554788052 X56 B57 A58 -0.03121986930095 A56 B57 X58 -0.03121986930095 B56 A57 X58 Singlet state 2 energy: -761.39458525990131 Singlet state 2 weight: 0.33333333333333 -0.66923257323387 X56 A57 B58 -0.66923257323387 X56 B57 A58 0.21326396184098 X56 X58 0.11442504795664 A56 X57 B58 0.11442504795664 B56 X57 A58 -0.09761615381450 A56 B57 X58 -0.09761615381450 B56 A57 X58 -0.09248606483056 X57 X58 0.07054307950999 X56 X57 Singlet state 3 energy: -761.30299615441436 Singlet state 3 weight: 0.33333333333333 0.46387335416310 A56 B57 X58 0.46387335416310 B56 A57 X58 0.44767425673101 X56 X58 0.40414024650091 A56 X57 B58 0.40414024650091 B56 X57 A58 -0.16305475593843 X57 X58 0.08588518333854 X56 A57 B58 0.08588518333854 X56 B57 A58 0.03511013960865 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44655695 2 singlet -761.39458526 0.05197169 1.41422142 876.69596136 3 singlet -761.30299615 0.14356080 3.90648737 317.38031860 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0683 7.5690 -1.2721 22.4227 2 12.7360 3.7920 2.9649 13.6152 3 12.8632 3.7286 4.1720 14.0275 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3651 1.1300 -1.1117 2.8472 0.2809 1 -> 3 -1.1715 -0.5704 -0.1603 1.3128 0.1649 2 -> 3 0.9932 0.5047 0.0785 1.1168 0.0762 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5524 -0.5525 H 0.2096 0.2074 0.2072 C -0.3266 -0.3266 -0.3268 H 0.2471 0.2471 0.2472 H 0.1970 0.1968 0.1965 C 0.6779 0.6202 0.6145 N -0.8553 -0.8667 -0.8104 N -0.6921 -0.6974 -0.6983 C 0.8457 0.7353 0.6345 O -0.8911 -0.9222 -0.9130 C 0.1452 0.1036 0.3191 C -0.0418 -0.3652 -0.5426 H 0.2191 0.2220 0.2249 C -0.2735 0.0600 0.0159 C -0.1959 -0.2068 -0.1993 H 0.2316 0.2318 0.2317 C -0.1563 -0.1721 -0.1606 H 0.2216 0.2192 0.2172 C -0.3567 -0.2460 -0.2580 H 0.2316 0.2312 0.2309 C -0.3494 -0.2717 -0.2628 H 0.2184 0.2181 0.2177 C 0.5206 0.5546 0.5782 O -0.9204 -0.8626 -0.8524 H 0.2182 0.2182 0.2182 H 0.2243 0.2219 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1479 -0.0716 0.0693 0.1784 0.4081 1 -> 3 0.1927 0.0927 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1467 0.1566 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0135 0.3745 -0.0211 0.3754 -0.5054 1 -> 3 0.1323 -0.1657 -0.0006 0.2120 0.0705 2 -> 3 -0.0760 0.1538 -0.0027 0.1715 0.0031 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5566 2.1385 1.0362 -7.4058 -1.8124 0.6543 8.7667 1 -> 3 -1.7116 1.9871 1.3019 -3.6188 -0.7245 -0.8100 4.7801 2 -> 3 1.4378 -1.5926 -1.0146 3.1390 0.5358 0.8226 4.0558 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509199218 1.70 2 0.0222394438 1.46 3 0.0131329145 1.54 4 0.0042408166 1.38 5 0.0022747613 1.57 6 0.0008461202 1.24 7 0.0003277121 1.17 8 0.0001418965 1.11 9 0.0000468853 1.17 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.88 sec ---------------------------- Energy calculation finished, energy: -7.613945853E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 77 Energy 1.9666E-06 Target: 1.0000E-06 converged? no Max step 3.4212E-03 Target: 1.8000E-03 converged? no RMS step 2.1103E-04 Target: 1.2000E-03 converged? yes Max grad 1.7206E-04 Target: 4.5000E-04 converged? yes RMS grad 5.6171E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.7352E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 77 is 6.705e-04 DFTD Energy: -0.2232315 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.05e-03 <<< >>> Purifying P... IDMP = 2.10e-06 <<< >>> Purifying P... IDMP = 9.49e-12 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3146619865 -757.1705824466 -757.1705824466 1.09 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705824466 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250620410 DISPERSION CONTRIBUTION TO ENERGY: -0.2232315487 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020945, 0.486908} ANGS QM DIPOLE MOMENT: {26.573630, 10.720982, -2.613256} (|D| = 28.773710) DEBYE MM DIPOLE MOMENT: {9.429800, 28.841098, -21.265459} (|D| = 37.053338) DEBYE TOT DIPOLE MOMENT: {36.003430, 39.562080, -23.878715} (|D| = 58.579845) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813858859 -761.3813858859 0.0002224079 2.49 2 -761.3813863509 -0.0000004651 0.0000702858 1.75 3 -761.3813864041 -0.0000000532 0.0000286448 1.60 4 -761.3813864145 -0.0000000104 0.0000166567 1.56 5 -761.3813864161 -0.0000000016 0.0000047441 1.49 6 -761.3813864164 -0.0000000003 0.0000034079 1.80 7 -761.3813864167 -0.0000000002 0.0000018909 1.56 8 -761.3813864168 -0.0000000001 0.0000011909 1.32 9 -761.3813864168 -0.0000000000 0.0000006104 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3813864166 Singlet state 1 energy: -761.44657173149699 Singlet state 1 weight: 0.33333333333333 0.97927941374155 X56 X57 -0.16721271180189 X57 X58 -0.06958140143248 X56 X58 0.05430615361742 X56 A57 B58 0.05430615361742 X56 B57 A58 -0.03120232900549 A56 B57 X58 -0.03120232900549 B56 A57 X58 Singlet state 2 energy: -761.39458889023797 Singlet state 2 weight: 0.33333333333333 -0.66923267590836 X56 A57 B58 -0.66923267590836 X56 B57 A58 0.21329610965251 X56 X58 0.11436524474733 A56 X57 B58 0.11436524474733 B56 X57 A58 -0.09765323932255 A56 B57 X58 -0.09765323932255 B56 A57 X58 -0.09250002699657 X57 X58 0.07051692628865 X56 X57 Singlet state 3 energy: -761.30299862795380 Singlet state 3 weight: 0.33333333333333 0.46382558764396 A56 B57 X58 0.46382558764396 B56 A57 X58 0.44769509575887 X56 X58 0.40419421511619 A56 X57 B58 0.40419421511619 B56 X57 A58 -0.16302377351015 X57 X58 0.08585490484053 X56 A57 B58 0.08585490484053 X56 B57 A58 0.03515597474532 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44657173 2 singlet -761.39458889 0.05198284 1.41452485 876.50790273 3 singlet -761.30299863 0.14357310 3.90682228 317.35311173 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0646 7.5677 -1.2712 22.4188 2 12.7353 3.7921 2.9645 13.6145 3 12.8633 3.7294 4.1718 14.0277 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3653 1.1300 -1.1119 2.8474 0.2810 1 -> 3 -1.1713 -0.5704 -0.1604 1.3127 0.1649 2 -> 3 0.9930 0.5047 0.0785 1.1166 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2095 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2471 0.2472 H 0.1970 0.1968 0.1965 C 0.6779 0.6202 0.6146 N -0.8551 -0.8665 -0.8103 N -0.6921 -0.6975 -0.6984 C 0.8457 0.7353 0.6345 O -0.8910 -0.9220 -0.9129 C 0.1450 0.1034 0.3190 C -0.0418 -0.3651 -0.5427 H 0.2191 0.2220 0.2249 C -0.2734 0.0600 0.0160 C -0.1961 -0.2070 -0.1996 H 0.2316 0.2318 0.2317 C -0.1562 -0.1720 -0.1605 H 0.2216 0.2192 0.2173 C -0.3566 -0.2459 -0.2579 H 0.2316 0.2312 0.2309 C -0.3494 -0.2718 -0.2628 H 0.2183 0.2180 0.2177 C 0.5207 0.5546 0.5782 O -0.9203 -0.8625 -0.8523 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2207 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1480 -0.0716 0.0694 0.1784 0.4083 1 -> 3 0.1927 0.0927 0.0420 0.2179 0.2205 2 -> 3 -0.1317 -0.0634 -0.0118 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0135 0.3747 -0.0212 0.3755 -0.5056 1 -> 3 0.1323 -0.1658 -0.0005 0.2121 0.0704 2 -> 3 -0.0760 0.1539 -0.0027 0.1716 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5567 2.1381 1.0362 -7.4069 -1.8122 0.6541 8.7675 1 -> 3 -1.7115 1.9878 1.3020 -3.6184 -0.7242 -0.8095 4.7800 2 -> 3 1.4372 -1.5925 -1.0142 3.1370 0.5353 0.8220 4.0537 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509285613 1.59 2 0.0222379365 1.51 3 0.0131260387 1.43 4 0.0042381479 1.35 5 0.0022754554 1.28 6 0.0008454999 1.30 7 0.0003273784 1.17 8 0.0001416988 1.47 9 0.0000468107 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.58 sec ---------------------------- Energy calculation finished, energy: -7.613945889E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 78 Energy 3.6303E-06 Target: 1.0000E-06 converged? no Max step 2.9207E-03 Target: 1.8000E-03 converged? no RMS step 2.0341E-04 Target: 1.2000E-03 converged? yes Max grad 5.3654E-05 Target: 4.5000E-04 converged? yes RMS grad 2.9511E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.7432E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 78 is 4.419e-04 DFTD Energy: -0.2232311 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.13e-03 <<< >>> Purifying P... IDMP = 2.44e-06 <<< >>> Purifying P... IDMP = 2.22e-15 <<< 1 0.3150622122 -757.1705842468 -757.1705842468 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1705842468 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8250638412 DISPERSION CONTRIBUTION TO ENERGY: -0.2232311204 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020945, 0.486908} ANGS QM DIPOLE MOMENT: {26.572914, 10.721422, -2.614000} (|D| = 28.773280) DEBYE MM DIPOLE MOMENT: {9.427374, 28.840880, -21.266404} (|D| = 37.053092) DEBYE TOT DIPOLE MOMENT: {36.000289, 39.562302, -23.880404} (|D| = 58.578752) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813887703 -761.3813887703 0.0001573948 3.11 2 -761.3813889663 -0.0000001960 0.0000491298 1.68 3 -761.3813889883 -0.0000000221 0.0000200292 1.69 4 -761.3813889923 -0.0000000039 0.0000074836 2.30 5 -761.3813889927 -0.0000000004 0.0000032805 1.46 6 -761.3813889927 0.0000000000 0.0000020174 1.37 7 -761.3813889928 -0.0000000001 0.0000009990 1.37 Canonicalizing Orbitals... State Averaged Energy: -761.3813889924 Singlet state 1 energy: -761.44658146511892 Singlet state 1 weight: 0.33333333333333 0.97928443406545 X56 X57 -0.16720004925657 X57 X58 -0.06957920839414 X56 X58 0.05427806446032 X56 A57 B58 0.05427806446032 X56 B57 A58 -0.03121042425348 A56 B57 X58 -0.03121042425348 B56 A57 X58 Singlet state 2 energy: -761.39458711621216 Singlet state 2 weight: 0.33333333333333 -0.66923047585119 X56 A57 B58 -0.66923047585119 X56 B57 A58 0.21329602279697 X56 X58 0.11438762935131 A56 X57 B58 0.11438762935131 B56 X57 A58 -0.09766088336583 A56 B57 X58 -0.09766088336583 B56 A57 X58 -0.09249027450527 X57 X58 0.07047794256434 X56 X57 Singlet state 3 energy: -761.30299839597137 Singlet state 3 weight: 0.33333333333333 0.46375481350566 A56 B57 X58 0.46375481350566 B56 A57 X58 0.44773695248643 X56 X58 0.40424345629085 A56 X57 B58 0.40424345629085 B56 X57 A58 -0.16303194216095 X57 X58 0.08588742274107 X56 A57 B58 0.08588742274107 X56 B57 A58 0.03516120640574 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44658147 2 singlet -761.39458712 0.05199435 1.41483799 876.31390965 3 singlet -761.30299840 0.14358307 3.90709346 317.33108535 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0643 7.5682 -1.2715 22.4187 2 12.7348 3.7924 2.9643 13.6142 3 12.8634 3.7301 4.1712 14.0279 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3653 1.1299 -1.1119 2.8474 0.2810 1 -> 3 -1.1713 -0.5705 -0.1605 1.3127 0.1650 2 -> 3 0.9928 0.5046 0.0785 1.1164 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2096 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2471 0.2472 0.2472 H 0.1970 0.1968 0.1965 C 0.6778 0.6202 0.6146 N -0.8551 -0.8665 -0.8103 N -0.6921 -0.6975 -0.6984 C 0.8457 0.7353 0.6345 O -0.8909 -0.9220 -0.9128 C 0.1450 0.1033 0.3190 C -0.0418 -0.3651 -0.5426 H 0.2191 0.2220 0.2250 C -0.2734 0.0601 0.0160 C -0.1963 -0.2072 -0.1997 H 0.2316 0.2318 0.2317 C -0.1562 -0.1720 -0.1605 H 0.2216 0.2192 0.2173 C -0.3565 -0.2459 -0.2578 H 0.2316 0.2312 0.2309 C -0.3494 -0.2718 -0.2628 H 0.2182 0.2180 0.2176 C 0.5207 0.5546 0.5782 O -0.9202 -0.8624 -0.8522 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1480 -0.0716 0.0694 0.1785 0.4083 1 -> 3 0.1927 0.0927 0.0421 0.2179 0.2206 2 -> 3 -0.1317 -0.0634 -0.0118 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0136 0.3747 -0.0213 0.3756 -0.5056 1 -> 3 0.1323 -0.1659 -0.0004 0.2122 0.0704 2 -> 3 -0.0760 0.1539 -0.0028 0.1716 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5565 2.1381 1.0364 -7.4065 -1.8121 0.6540 8.7671 1 -> 3 -1.7116 1.9881 1.3020 -3.6186 -0.7242 -0.8095 4.7804 2 -> 3 1.4372 -1.5924 -1.0140 3.1367 0.5352 0.8218 4.0535 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509313798 1.58 2 0.0222408247 1.61 3 0.0131285360 1.47 4 0.0042398710 1.49 5 0.0022758077 1.28 6 0.0008459210 1.65 7 0.0003275709 1.72 8 0.0001417841 1.37 9 0.0000468376 1.54 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.98 sec ---------------------------- Energy calculation finished, energy: -7.613945871E+02 Converting Cartesians to HDLC Testing convergence in cycle 79 Energy 1.7740E-06 Target: 1.0000E-06 converged? no Max step 2.0281E-03 Target: 1.8000E-03 converged? no RMS step 1.2964E-04 Target: 1.2000E-03 converged? yes Max grad 4.1092E-05 Target: 4.5000E-04 converged? yes RMS grad 2.4338E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4524E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 79 is 6.341e-04 **** resetting density **** DFTD Energy: -0.2232323 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.66e-15 <<< 1 0.3156012878 -757.1708752309 -757.1708752309 1.10 ------------------------------------------------------------------------ FINAL ENERGY: -757.1708752309 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8253548253 DISPERSION CONTRIBUTION TO ENERGY: -0.2232323025 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020945, 0.486908} ANGS QM DIPOLE MOMENT: {26.577548, 10.724601, -2.618515} (|D| = 28.779154) DEBYE MM DIPOLE MOMENT: {9.424209, 28.842720, -21.269893} (|D| = 37.055722) DEBYE TOT DIPOLE MOMENT: {36.001757, 39.567321, -23.888408} (|D| = 58.586307) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3813940209 -761.3813940209 0.0002320515 3.16 2 -761.3813944589 -0.0000004381 0.0000699810 2.15 3 -761.3813945072 -0.0000000482 0.0000287759 2.14 4 -761.3813945156 -0.0000000084 0.0000112765 2.01 5 -761.3813945164 -0.0000000009 0.0000056217 1.94 6 -761.3813945165 -0.0000000001 0.0000035669 1.68 7 -761.3813945166 -0.0000000001 0.0000016494 1.36 8 -761.3813945167 -0.0000000001 0.0000005838 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3813945164 Singlet state 1 energy: -761.44658864926544 Singlet state 1 weight: 0.33333333333333 0.97928509298042 X56 X57 -0.16719439413667 X57 X58 -0.06959268236269 X56 X58 0.05426512145988 X56 A57 B58 0.05426512145988 X56 B57 A58 -0.03121413610662 A56 B57 X58 -0.03121413610662 B56 A57 X58 Singlet state 2 energy: -761.39458786855721 Singlet state 2 weight: 0.33333333333333 -0.66922234482688 X56 A57 B58 -0.66922234482688 X56 B57 A58 0.21330022188166 X56 X58 0.11440340792868 A56 X57 B58 0.11440340792868 B56 X57 A58 -0.09769745926055 A56 B57 X58 -0.09769745926055 B56 A57 X58 -0.09249200514586 X57 X58 0.07046477215482 X56 X57 Singlet state 3 energy: -761.30300703124885 Singlet state 3 weight: 0.33333333333333 0.46366858703655 A56 B57 X58 0.46366858703655 B56 A57 X58 0.44781965961249 X56 X58 0.40428473510844 A56 X57 B58 0.40428473510844 B56 X57 A58 -0.16306175666436 X57 X58 0.08591002536761 X56 A57 B58 0.08591002536761 X56 B57 A58 0.03518436823937 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44658865 2 singlet -761.39458787 0.05200078 1.41501300 876.20552133 3 singlet -761.30300703 0.14358162 3.90705397 317.33429250 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0619 7.5678 -1.2711 22.4163 2 12.7343 3.7928 2.9638 13.6136 3 12.8630 3.7309 4.1711 14.0276 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3654 1.1299 -1.1120 2.8475 0.2811 1 -> 3 -1.1713 -0.5706 -0.1606 1.3128 0.1650 2 -> 3 0.9926 0.5046 0.0785 1.1163 0.0761 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2096 0.2074 0.2072 C -0.3266 -0.3265 -0.3267 H 0.2472 0.2472 0.2472 H 0.1969 0.1968 0.1965 C 0.6778 0.6202 0.6146 N -0.8551 -0.8665 -0.8103 N -0.6921 -0.6975 -0.6984 C 0.8456 0.7353 0.6345 O -0.8909 -0.9219 -0.9127 C 0.1449 0.1032 0.3189 C -0.0418 -0.3651 -0.5426 H 0.2192 0.2221 0.2250 C -0.2732 0.0603 0.0162 C -0.1965 -0.2074 -0.2000 H 0.2317 0.2318 0.2317 C -0.1561 -0.1720 -0.1604 H 0.2216 0.2192 0.2172 C -0.3565 -0.2459 -0.2578 H 0.2316 0.2312 0.2309 C -0.3494 -0.2718 -0.2629 H 0.2182 0.2179 0.2175 C 0.5207 0.5546 0.5782 O -0.9201 -0.8624 -0.8521 H 0.2182 0.2182 0.2182 H 0.2243 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1480 -0.0716 0.0694 0.1785 0.4084 1 -> 3 0.1927 0.0927 0.0421 0.2180 0.2206 2 -> 3 -0.1317 -0.0634 -0.0118 0.1466 0.1565 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0138 0.3749 -0.0214 0.3757 -0.5055 1 -> 3 0.1324 -0.1659 -0.0004 0.2123 0.0703 2 -> 3 -0.0760 0.1539 -0.0028 0.1717 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5558 2.1379 1.0366 -7.4054 -1.8117 0.6540 8.7658 1 -> 3 -1.7121 1.9886 1.3021 -3.6194 -0.7242 -0.8093 4.7813 2 -> 3 1.4372 -1.5923 -1.0137 3.1364 0.5351 0.8214 4.0530 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509336923 1.64 2 0.0222406122 1.58 3 0.0131275032 1.49 4 0.0042402080 1.42 5 0.0022763081 1.27 6 0.0008460410 1.24 7 0.0003276517 1.17 8 0.0001417958 1.10 9 0.0000468415 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.78 sec ---------------------------- Energy calculation finished, energy: -7.613945879E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 80 Energy 7.5235E-07 Target: 1.0000E-06 converged? yes Max step 3.1747E-03 Target: 1.8000E-03 converged? no RMS step 1.8238E-04 Target: 1.2000E-03 converged? yes Max grad 1.1663E-04 Target: 4.5000E-04 converged? yes RMS grad 3.4806E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.2748E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 80 is 8.450e-04 DFTD Energy: -0.2232340 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.10e-04 <<< >>> Purifying P... IDMP = 1.33e-07 <<< >>> Purifying P... IDMP = 2.89e-15 <<< 1 0.3160449469 -757.1710494037 -757.1710494037 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710494037 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255289981 DISPERSION CONTRIBUTION TO ENERGY: -0.2232339844 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020946, 0.486908} ANGS QM DIPOLE MOMENT: {26.577977, 10.727833, -2.619797} (|D| = 28.780872) DEBYE MM DIPOLE MOMENT: {9.422867, 28.848653, -21.274689} (|D| = 37.062752) DEBYE TOT DIPOLE MOMENT: {36.000844, 39.576486, -23.894486} (|D| = 58.594415) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814088811 -761.3814088811 0.0003007996 2.78 2 -761.3814096825 -0.0000008014 0.0000932615 2.24 3 -761.3814097705 -0.0000000880 0.0000375496 1.59 4 -761.3814097864 -0.0000000159 0.0000155199 1.54 5 -761.3814097883 -0.0000000019 0.0000097004 1.47 6 -761.3814097890 -0.0000000006 0.0000048623 1.40 7 -761.3814097892 -0.0000000002 0.0000032049 1.38 8 -761.3814097893 -0.0000000001 0.0000012148 1.33 9 -761.3814097894 -0.0000000001 0.0000006492 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3814097892 Singlet state 1 energy: -761.44662099227151 Singlet state 1 weight: 0.33333333333333 0.97929985486926 X56 X57 -0.16715438737968 X57 X58 -0.06956745449090 X56 X58 0.05420508508374 X56 A57 B58 0.05420508508374 X56 B57 A58 -0.03124177325404 A56 B57 X58 -0.03124177325404 B56 A57 X58 Singlet state 2 energy: -761.39459462706066 Singlet state 2 weight: 0.33333333333333 -0.66922658813915 X56 A57 B58 -0.66922658813915 X56 B57 A58 0.21327594870264 X56 X58 0.11447059408634 A56 X57 B58 0.11447059408634 B56 X57 A58 -0.09766973729678 A56 B57 X58 -0.09766973729678 B56 A57 X58 -0.09244825093803 X57 X58 0.07037363903167 X56 X57 Singlet state 3 energy: -761.30301374819794 Singlet state 3 weight: 0.33333333333333 0.46353528025249 A56 B57 X58 0.46353528025249 B56 A57 X58 0.44784210296352 X56 X58 0.40441017223553 A56 X57 B58 0.40441017223553 B56 X57 A58 -0.16304892440844 X57 X58 0.08599613383973 X56 A57 B58 0.08599613383973 X56 B57 A58 0.03516734421372 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44662099 2 singlet -761.39459463 0.05202637 1.41570919 875.77463821 3 singlet -761.30301375 0.14360724 3.90775129 317.27766565 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0658 7.5711 -1.2737 22.4212 2 12.7335 3.7934 2.9638 13.6131 3 12.8642 3.7328 4.1695 14.0287 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3652 1.1300 -1.1121 2.8475 0.2812 1 -> 3 -1.1714 -0.5709 -0.1606 1.3130 0.1651 2 -> 3 0.9921 0.5046 0.0786 1.1158 0.0760 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2096 0.2074 0.2072 C -0.3267 -0.3266 -0.3268 H 0.2472 0.2472 0.2472 H 0.1969 0.1968 0.1964 C 0.6778 0.6202 0.6145 N -0.8551 -0.8665 -0.8102 N -0.6920 -0.6974 -0.6982 C 0.8457 0.7352 0.6345 O -0.8909 -0.9219 -0.9128 C 0.1449 0.1033 0.3188 C -0.0419 -0.3652 -0.5424 H 0.2192 0.2221 0.2251 C -0.2728 0.0607 0.0164 C -0.1968 -0.2077 -0.2002 H 0.2317 0.2318 0.2318 C -0.1562 -0.1721 -0.1605 H 0.2215 0.2191 0.2172 C -0.3564 -0.2457 -0.2577 H 0.2316 0.2312 0.2309 C -0.3494 -0.2717 -0.2628 H 0.2182 0.2179 0.2175 C 0.5207 0.5547 0.5782 O -0.9203 -0.8625 -0.8523 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1481 -0.0716 0.0694 0.1786 0.4085 1 -> 3 0.1927 0.0928 0.0421 0.2180 0.2207 2 -> 3 -0.1316 -0.0634 -0.0118 0.1466 0.1564 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0140 0.3750 -0.0214 0.3759 -0.5051 1 -> 3 0.1324 -0.1660 -0.0003 0.2123 0.0703 2 -> 3 -0.0760 0.1538 -0.0028 0.1716 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5573 2.1389 1.0378 -7.4061 -1.8130 0.6535 8.7676 1 -> 3 -1.7126 1.9894 1.3024 -3.6201 -0.7243 -0.8098 4.7825 2 -> 3 1.4379 -1.5927 -1.0137 3.1373 0.5354 0.8215 4.0542 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509431530 1.52 2 0.0222560738 1.45 3 0.0131456881 1.49 4 0.0042498744 1.44 5 0.0022790307 1.35 6 0.0008485485 1.25 7 0.0003287636 1.18 8 0.0001423787 1.12 9 0.0000470391 1.18 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.01 sec ---------------------------- Energy calculation finished, energy: -7.613945946E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 81 Energy 6.7585E-06 Target: 1.0000E-06 converged? no Max step 4.4681E-03 Target: 1.8000E-03 converged? no RMS step 2.4354E-04 Target: 1.2000E-03 converged? yes Max grad 1.5680E-04 Target: 4.5000E-04 converged? yes RMS grad 6.0451E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.9417E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 81 is 1.344e-04 DFTD Energy: -0.2232347 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.02e-04 <<< >>> Purifying P... IDMP = 1.22e-07 <<< >>> Purifying P... IDMP = 2.78e-15 <<< 1 0.3162048539 -757.1709735066 -757.1709735066 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709735066 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254531010 DISPERSION CONTRIBUTION TO ENERGY: -0.2232347374 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020946, 0.486908} ANGS QM DIPOLE MOMENT: {26.576528, 10.727101, -2.619503} (|D| = 28.779234) DEBYE MM DIPOLE MOMENT: {9.423800, 28.850411, -21.275332} (|D| = 37.064727) DEBYE TOT DIPOLE MOMENT: {36.000328, 39.577512, -23.894835} (|D| = 58.594933) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814020010 -761.3814020010 0.0000817654 2.55 2 -761.3814020582 -0.0000000572 0.0000315756 1.90 3 -761.3814020637 -0.0000000055 0.0000091836 1.46 4 -761.3814020647 -0.0000000011 0.0000062512 1.40 5 -761.3814020651 -0.0000000003 0.0000039428 1.39 6 -761.3814020651 -0.0000000001 0.0000022629 1.43 7 -761.3814020652 -0.0000000000 0.0000012245 1.39 8 -761.3814020652 -0.0000000000 0.0000004128 1.40 Canonicalizing Orbitals... State Averaged Energy: -761.3814020651 Singlet state 1 energy: -761.44660373375848 Singlet state 1 weight: 0.33333333333333 0.97929118027318 X56 X57 -0.16716546293381 X57 X58 -0.06959712135283 X56 X58 0.05424773341192 X56 A57 B58 0.05424773341192 X56 B57 A58 -0.03122447615582 A56 B57 X58 -0.03122447615582 B56 A57 X58 Singlet state 2 energy: -761.39458895657253 Singlet state 2 weight: 0.33333333333333 -0.66921869725164 X56 A57 B58 -0.66921869725164 X56 B57 A58 0.21329665378626 X56 X58 0.11443361768878 A56 X57 B58 0.11443361768878 B56 X57 A58 -0.09770617469132 A56 B57 X58 -0.09770617469132 B56 A57 X58 -0.09247660239792 X57 X58 0.07044279331380 X56 X57 Singlet state 3 energy: -761.30301350484842 Singlet state 3 weight: 0.33333333333333 0.46355702294351 A56 B57 X58 0.46355702294351 B56 A57 X58 0.44788243619213 X56 X58 0.40436552751308 A56 X57 B58 0.40436552751308 B56 X57 A58 -0.16306901039348 X57 X58 0.08596000302873 X56 A57 B58 0.08596000302873 X56 B57 A58 0.03519076918942 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44660373 2 singlet -761.39458896 0.05201478 1.41539387 875.96974620 3 singlet -761.30301350 0.14359023 3.90728828 317.31526244 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0618 7.5690 -1.2722 22.4167 2 12.7336 3.7932 2.9635 13.6131 3 12.8627 3.7321 4.1705 14.0275 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3656 1.1302 -1.1123 2.8479 0.2812 1 -> 3 -1.1713 -0.5709 -0.1607 1.3129 0.1650 2 -> 3 0.9922 0.5047 0.0786 1.1160 0.0760 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2096 0.2074 0.2072 C -0.3266 -0.3266 -0.3268 H 0.2472 0.2472 0.2472 H 0.1969 0.1968 0.1964 C 0.6778 0.6202 0.6146 N -0.8551 -0.8665 -0.8102 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7353 0.6345 O -0.8909 -0.9220 -0.9128 C 0.1448 0.1032 0.3188 C -0.0418 -0.3651 -0.5425 H 0.2192 0.2221 0.2250 C -0.2729 0.0606 0.0164 C -0.1968 -0.2077 -0.2002 H 0.2317 0.2318 0.2318 C -0.1562 -0.1720 -0.1605 H 0.2215 0.2191 0.2172 C -0.3565 -0.2458 -0.2578 H 0.2316 0.2312 0.2309 C -0.3494 -0.2718 -0.2629 H 0.2182 0.2179 0.2175 C 0.5208 0.5547 0.5783 O -0.9202 -0.8624 -0.8522 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1481 -0.0716 0.0694 0.1786 0.4086 1 -> 3 0.1927 0.0928 0.0421 0.2180 0.2206 2 -> 3 -0.1316 -0.0634 -0.0118 0.1466 0.1564 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0140 0.3750 -0.0215 0.3759 -0.5052 1 -> 3 0.1324 -0.1660 -0.0003 0.2123 0.0703 2 -> 3 -0.0760 0.1539 -0.0029 0.1717 0.0030 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5569 2.1388 1.0377 -7.4059 -1.8126 0.6538 8.7672 1 -> 3 -1.7127 1.9895 1.3025 -3.6202 -0.7243 -0.8094 4.7826 2 -> 3 1.4376 -1.5925 -1.0136 3.1366 0.5352 0.8213 4.0533 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509394212 1.51 2 0.0222467174 1.47 3 0.0131350160 1.40 4 0.0042448851 1.35 5 0.0022782738 1.28 6 0.0008473372 1.24 7 0.0003282310 1.26 8 0.0001420892 1.11 9 0.0000469421 1.08 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.48 sec ---------------------------- Energy calculation finished, energy: -7.613945890E+02 Converting Cartesians to HDLC Testing convergence in cycle 82 Energy 5.6705E-06 Target: 1.0000E-06 converged? no Max step 7.6371E-04 Target: 1.8000E-03 converged? yes RMS step 3.6750E-05 Target: 1.2000E-03 converged? yes Max grad 5.0181E-05 Target: 4.5000E-04 converged? yes RMS grad 2.9036E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.1723E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 82 is 3.030e-04 DFTD Energy: -0.2232355 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.72e-04 <<< >>> Purifying P... IDMP = 1.75e-07 <<< >>> Purifying P... IDMP = 6.35e-14 <<< 1 0.3164746975 -757.1709479080 -757.1709479080 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709479080 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254275024 DISPERSION CONTRIBUTION TO ENERGY: -0.2232355260 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020946, 0.486908} ANGS QM DIPOLE MOMENT: {26.574974, 10.727158, -2.618898} (|D| = 28.777765) DEBYE MM DIPOLE MOMENT: {9.426780, 28.854352, -21.276583} (|D| = 37.069270) DEBYE TOT DIPOLE MOMENT: {36.001754, 39.581510, -23.895481} (|D| = 58.598773) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814051341 -761.3814051341 0.0000983014 3.39 2 -761.3814052375 -0.0000001034 0.0000329128 1.63 3 -761.3814052480 -0.0000000105 0.0000131974 1.56 4 -761.3814052499 -0.0000000018 0.0000042760 1.43 5 -761.3814052501 -0.0000000002 0.0000023051 1.36 6 -761.3814052502 -0.0000000001 0.0000014964 1.31 7 -761.3814052502 -0.0000000000 0.0000009713 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3814052504 Singlet state 1 energy: -761.44659777358993 Singlet state 1 weight: 0.33333333333333 0.97928249805594 X56 X57 -0.16717096947175 X57 X58 -0.06963218614846 X56 X58 0.05429570692043 X56 A57 B58 0.05429570692043 X56 B57 A58 -0.03120627623914 A56 B57 X58 -0.03120627623914 B56 A57 X58 Singlet state 2 energy: -761.39459306490789 Singlet state 2 weight: 0.33333333333333 -0.66920966821536 X56 A57 B58 -0.66920966821536 X56 B57 A58 0.21332077744388 X56 X58 0.11439387422065 A56 X57 B58 0.11439387422065 B56 X57 A58 -0.09774608289967 A56 B57 X58 -0.09774608289967 B56 A57 X58 -0.09250600218140 X57 X58 0.07052102553451 X56 X57 Singlet state 3 energy: -761.30302491272539 Singlet state 3 weight: 0.33333333333333 0.46356426725796 A56 B57 X58 0.46356426725796 B56 A57 X58 0.44793390614277 X56 X58 0.40433056252508 A56 X57 B58 0.40433056252508 B56 X57 A58 -0.16308893113879 X57 X58 0.08592712147335 X56 A57 B58 0.08592712147335 X56 B57 A58 0.03521659435231 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44659777 2 singlet -761.39459306 0.05200471 1.41511989 876.13934055 3 singlet -761.30302491 0.14357286 3.90681567 317.35364815 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0579 7.5670 -1.2709 22.4123 2 12.7339 3.7932 2.9632 13.6133 3 12.8612 3.7314 4.1715 14.0262 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3661 1.1304 -1.1126 2.8485 0.2813 1 -> 3 -1.1712 -0.5710 -0.1608 1.3128 0.1650 2 -> 3 0.9923 0.5048 0.0786 1.1160 0.0760 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2096 0.2074 0.2072 C -0.3266 -0.3266 -0.3268 H 0.2472 0.2472 0.2472 H 0.1969 0.1968 0.1964 C 0.6778 0.6202 0.6146 N -0.8550 -0.8664 -0.8102 N -0.6920 -0.6974 -0.6983 C 0.8457 0.7353 0.6346 O -0.8910 -0.9220 -0.9128 C 0.1447 0.1032 0.3188 C -0.0418 -0.3650 -0.5427 H 0.2192 0.2221 0.2250 C -0.2728 0.0606 0.0165 C -0.1968 -0.2077 -0.2003 H 0.2317 0.2318 0.2318 C -0.1562 -0.1720 -0.1605 H 0.2215 0.2191 0.2172 C -0.3565 -0.2459 -0.2578 H 0.2315 0.2312 0.2308 C -0.3493 -0.2718 -0.2628 H 0.2182 0.2179 0.2175 C 0.5208 0.5547 0.5783 O -0.9201 -0.8624 -0.8522 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1481 -0.0716 0.0694 0.1786 0.4087 1 -> 3 0.1927 0.0928 0.0421 0.2180 0.2206 2 -> 3 -0.1316 -0.0634 -0.0118 0.1466 0.1564 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0141 0.3751 -0.0215 0.3759 -0.5053 1 -> 3 0.1324 -0.1660 -0.0003 0.2123 0.0703 2 -> 3 -0.0760 0.1539 -0.0029 0.1717 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5573 2.1389 1.0379 -7.4065 -1.8129 0.6541 8.7680 1 -> 3 -1.7130 1.9898 1.3027 -3.6204 -0.7244 -0.8092 4.7830 2 -> 3 1.4372 -1.5923 -1.0135 3.1358 0.5350 0.8211 4.0524 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509374741 1.52 2 0.0222374583 1.45 3 0.0131249945 1.42 4 0.0042402913 1.45 5 0.0022780789 1.32 6 0.0008462844 1.25 7 0.0003277559 1.25 8 0.0001418390 1.11 9 0.0000468596 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.05 sec ---------------------------- Energy calculation finished, energy: -7.613945931E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 83 Energy 4.1083E-06 Target: 1.0000E-06 converged? no Max step 1.6082E-03 Target: 1.8000E-03 converged? yes RMS step 8.7183E-05 Target: 1.2000E-03 converged? yes Max grad 5.1867E-05 Target: 4.5000E-04 converged? yes RMS grad 2.5259E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.6096E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 83 is 4.052e-04 DFTD Energy: -0.2232366 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.64e-04 <<< >>> Purifying P... IDMP = 2.78e-07 <<< >>> Purifying P... IDMP = 2.66e-15 <<< 1 0.3168912823 -757.1709591454 -757.1709591454 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709591454 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254387398 DISPERSION CONTRIBUTION TO ENERGY: -0.2232365917 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.573642, 10.727688, -2.618613} (|D| = 28.776707) DEBYE MM DIPOLE MOMENT: {9.429173, 28.857420, -21.277380} (|D| = 37.072725) DEBYE TOT DIPOLE MOMENT: {36.002816, 39.585108, -23.895993} (|D| = 58.602065) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814040961 -761.3814040961 0.0001351128 3.07 2 -761.3814042251 -0.0000001289 0.0000438264 2.03 3 -761.3814042392 -0.0000000141 0.0000173789 1.49 4 -761.3814042416 -0.0000000024 0.0000045677 1.43 5 -761.3814042418 -0.0000000002 0.0000027438 1.49 6 -761.3814042419 -0.0000000001 0.0000014739 1.27 7 -761.3814042419 0.0000000000 0.0000007179 1.41 Canonicalizing Orbitals... State Averaged Energy: -761.3814042420 Singlet state 1 energy: -761.44659366091037 Singlet state 1 weight: 0.33333333333333 0.97927867441261 X56 X57 -0.16716065202696 X57 X58 -0.06966107861647 X56 X58 0.05432837702797 X56 A57 B58 0.05432837702797 X56 B57 A58 -0.03119719117231 A56 B57 X58 -0.03119719117231 B56 A57 X58 Singlet state 2 energy: -761.39459052289089 Singlet state 2 weight: 0.33333333333333 -0.66920070261396 X56 A57 B58 -0.66920070261396 X56 B57 A58 0.21334174662174 X56 X58 0.11438035974234 A56 X57 B58 0.11438035974234 B56 X57 A58 -0.09777286431088 A56 B57 X58 -0.09777286431088 B56 A57 X58 -0.09252333236464 X57 X58 0.07057458450326 X56 X57 Singlet state 3 energy: -761.30302854219633 Singlet state 3 weight: 0.33333333333333 0.46353446898354 A56 B57 X58 0.46353446898354 B56 A57 X58 0.44800047066524 X56 X58 0.40432268378303 A56 X57 B58 0.40432268378303 B56 X57 A58 -0.16311064645233 X57 X58 0.08592795224406 X56 A57 B58 0.08592795224406 X56 B57 A58 0.03523061494172 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44659366 2 singlet -761.39459052 0.05200314 1.41507715 876.16580278 3 singlet -761.30302854 0.14356512 3.90660500 317.37076233 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0552 7.5659 -1.2702 22.4093 2 12.7343 3.7934 2.9627 13.6135 3 12.8598 3.7309 4.1719 14.0250 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3665 1.1307 -1.1129 2.8491 0.2814 1 -> 3 -1.1711 -0.5710 -0.1609 1.3128 0.1650 2 -> 3 0.9922 0.5048 0.0786 1.1160 0.0760 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2096 0.2075 0.2073 C -0.3266 -0.3266 -0.3268 H 0.2472 0.2472 0.2473 H 0.1969 0.1967 0.1964 C 0.6778 0.6202 0.6146 N -0.8550 -0.8664 -0.8102 N -0.6920 -0.6973 -0.6982 C 0.8457 0.7353 0.6346 O -0.8911 -0.9221 -0.9129 C 0.1447 0.1031 0.3188 C -0.0419 -0.3649 -0.5427 H 0.2192 0.2221 0.2250 C -0.2727 0.0606 0.0166 C -0.1969 -0.2078 -0.2003 H 0.2317 0.2318 0.2318 C -0.1562 -0.1721 -0.1605 H 0.2215 0.2191 0.2172 C -0.3565 -0.2459 -0.2578 H 0.2315 0.2311 0.2308 C -0.3493 -0.2718 -0.2628 H 0.2182 0.2179 0.2175 C 0.5209 0.5547 0.5783 O -0.9201 -0.8624 -0.8522 H 0.2182 0.2182 0.2182 H 0.2242 0.2218 0.2206 H 0.2024 0.2021 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1481 -0.0716 0.0695 0.1786 0.4089 1 -> 3 0.1926 0.0928 0.0421 0.2180 0.2206 2 -> 3 -0.1316 -0.0634 -0.0118 0.1466 0.1564 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0141 0.3751 -0.0215 0.3760 -0.5053 1 -> 3 0.1324 -0.1660 -0.0003 0.2123 0.0703 2 -> 3 -0.0760 0.1540 -0.0029 0.1717 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5581 2.1392 1.0382 -7.4073 -1.8134 0.6543 8.7692 1 -> 3 -1.7132 1.9900 1.3029 -3.6206 -0.7244 -0.8091 4.7834 2 -> 3 1.4370 -1.5922 -1.0134 3.1352 0.5349 0.8209 4.0518 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509360012 1.54 2 0.0222308124 1.68 3 0.0131186955 1.38 4 0.0042376416 1.44 5 0.0022778896 1.34 6 0.0008456893 1.31 7 0.0003274805 1.18 8 0.0001416982 1.11 9 0.0000468132 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.15 sec ---------------------------- Energy calculation finished, energy: -7.613945905E+02 Converting Cartesians to HDLC Testing convergence in cycle 84 Energy 2.5420E-06 Target: 1.0000E-06 converged? no Max step 1.9578E-03 Target: 1.8000E-03 converged? no RMS step 1.1970E-04 Target: 1.2000E-03 converged? yes Max grad 8.1482E-05 Target: 4.5000E-04 converged? yes RMS grad 3.0520E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.5669E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 84 is 8.838e-04 DFTD Energy: -0.2232387 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.64e-04 <<< >>> Purifying P... IDMP = 5.47e-07 <<< >>> Purifying P... IDMP = 5.93e-13 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3180199943 -757.1710494516 -757.1710494516 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710494516 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255290460 DISPERSION CONTRIBUTION TO ENERGY: -0.2232386799 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.571636, 10.729029, -2.618817} (|D| = 28.775374) DEBYE MM DIPOLE MOMENT: {9.430824, 28.860594, -21.279421} (|D| = 37.076787) DEBYE TOT DIPOLE MOMENT: {36.002461, 39.589623, -23.898238} (|D| = 58.605812) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814204840 -761.3814204840 0.0002901970 2.41 2 -761.3814209977 -0.0000005137 0.0000898183 1.77 3 -761.3814210551 -0.0000000574 0.0000366711 1.92 4 -761.3814210646 -0.0000000095 0.0000073004 1.69 5 -761.3814210652 -0.0000000006 0.0000044514 1.45 6 -761.3814210654 -0.0000000003 0.0000023379 1.41 7 -761.3814210655 -0.0000000001 0.0000011908 1.27 8 -761.3814210657 -0.0000000002 0.0000005188 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3814210653 Singlet state 1 energy: -761.44661335168576 Singlet state 1 weight: 0.33333333333333 0.97927853353053 X56 X57 -0.16713093830098 X57 X58 -0.06970091991126 X56 X58 0.05434592664016 X56 A57 B58 0.05434592664016 X56 B57 A58 -0.03119874629994 A56 B57 X58 -0.03119874629994 B56 A57 X58 Singlet state 2 energy: -761.39459922721812 Singlet state 2 weight: 0.33333333333333 -0.66918425645774 X56 A57 B58 -0.66918425645774 X56 B57 A58 0.21336723764557 X56 X58 0.11439856382555 A56 X57 B58 0.11439856382555 B56 X57 A58 -0.09781872634764 A56 B57 X58 -0.09781872634764 B56 A57 X58 -0.09253488114843 X57 X58 0.07060814563004 X56 X57 Singlet state 3 energy: -761.30305061706736 Singlet state 3 weight: 0.33333333333333 0.46340757623673 A56 B57 X58 0.46340757623673 B56 A57 X58 0.44815038418016 X56 X58 0.40436430900650 A56 X57 B58 0.40436430900650 B56 X57 A58 -0.16316011284462 X57 X58 0.08597424212635 X56 A57 B58 0.08597424212635 X56 B57 A58 0.03525220409415 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44661335 2 singlet -761.39459923 0.05201412 1.41537611 875.98073862 3 singlet -761.30305062 0.14356273 3.90654013 317.37603279 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0525 7.5658 -1.2705 22.4068 2 12.7353 3.7941 2.9611 13.6144 3 12.8590 3.7311 4.1711 14.0240 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3670 1.1313 -1.1132 2.8499 0.2816 1 -> 3 -1.1711 -0.5712 -0.1611 1.3129 0.1650 2 -> 3 0.9919 0.5048 0.0786 1.1158 0.0760 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2097 0.2075 0.2073 C -0.3266 -0.3266 -0.3268 H 0.2473 0.2473 0.2473 H 0.1969 0.1967 0.1964 C 0.6778 0.6202 0.6146 N -0.8550 -0.8663 -0.8102 N -0.6920 -0.6973 -0.6982 C 0.8457 0.7353 0.6346 O -0.8911 -0.9220 -0.9129 C 0.1446 0.1031 0.3187 C -0.0419 -0.3649 -0.5427 H 0.2192 0.2221 0.2250 C -0.2725 0.0607 0.0167 C -0.1970 -0.2079 -0.2004 H 0.2317 0.2318 0.2318 C -0.1562 -0.1721 -0.1606 H 0.2215 0.2191 0.2172 C -0.3565 -0.2458 -0.2577 H 0.2315 0.2311 0.2308 C -0.3492 -0.2717 -0.2628 H 0.2182 0.2179 0.2176 C 0.5209 0.5547 0.5783 O -0.9202 -0.8625 -0.8522 H 0.2182 0.2181 0.2181 H 0.2242 0.2217 0.2206 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1482 -0.0717 0.0695 0.1787 0.4091 1 -> 3 0.1926 0.0929 0.0421 0.2180 0.2206 2 -> 3 -0.1316 -0.0635 -0.0118 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0143 0.3753 -0.0216 0.3762 -0.5053 1 -> 3 0.1325 -0.1660 -0.0002 0.2124 0.0703 2 -> 3 -0.0760 0.1540 -0.0029 0.1718 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5598 2.1398 1.0389 -7.4086 -1.8147 0.6546 8.7715 1 -> 3 -1.7138 1.9905 1.3033 -3.6209 -0.7247 -0.8090 4.7842 2 -> 3 1.4369 -1.5920 -1.0132 3.1343 0.5348 0.8207 4.0508 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509374488 1.60 2 0.0222253694 1.44 3 0.0131143067 1.38 4 0.0042363954 1.35 5 0.0022780337 1.28 6 0.0008454976 1.37 7 0.0003273790 1.19 8 0.0001416491 1.18 9 0.0000467980 1.43 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.55 sec ---------------------------- Energy calculation finished, energy: -7.613945992E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 85 Energy 8.7043E-06 Target: 1.0000E-06 converged? no Max step 3.6561E-03 Target: 1.8000E-03 converged? no RMS step 2.6525E-04 Target: 1.2000E-03 converged? yes Max grad 7.3315E-05 Target: 4.5000E-04 converged? yes RMS grad 3.4557E-06 Target: 3.0000E-04 converged? yes Predicted step length 7.8901E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 85 is 1.951e-03 DFTD Energy: -0.2232452 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.11e-03 <<< >>> Purifying P... IDMP = 1.50e-06 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.3208195546 -757.1709699485 -757.1709699485 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1709699485 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8254495429 DISPERSION CONTRIBUTION TO ENERGY: -0.2232452016 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.565285, 10.730339, -2.618540} (|D| = 28.769972) DEBYE MM DIPOLE MOMENT: {9.429087, 28.863556, -21.279400} (|D| = 37.078639) DEBYE TOT DIPOLE MOMENT: {35.994372, 39.593895, -23.897940} (|D| = 58.603608) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814234791 -761.3814234791 0.0006421764 2.44 2 -761.3814260423 -0.0000025631 0.0001962862 1.85 3 -761.3814263237 -0.0000002815 0.0000801556 2.34 4 -761.3814263695 -0.0000000458 0.0000240364 2.16 5 -761.3814263726 -0.0000000030 0.0000070753 1.60 6 -761.3814263731 -0.0000000005 0.0000053889 1.50 7 -761.3814263733 -0.0000000002 0.0000025412 1.33 8 -761.3814263733 -0.0000000001 0.0000015045 1.27 9 -761.3814263733 0.0000000000 0.0000006168 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3814263733 Singlet state 1 energy: -761.44660452692870 Singlet state 1 weight: 0.33333333333333 0.97926071488552 X56 X57 -0.16707723186192 X57 X58 -0.06984827324702 X56 X58 0.05449462313752 X56 A57 B58 0.05449462313752 X56 B57 A58 -0.03117327078983 A56 B57 X58 -0.03117327078983 B56 A57 X58 Singlet state 2 energy: -761.39459306982610 Singlet state 2 weight: 0.33333333333333 -0.66912616315195 X56 A57 B58 -0.66912616315195 X56 B57 A58 0.21347109211955 X56 X58 0.11441392816560 A56 X57 B58 0.11441392816560 B56 X57 A58 -0.09795805080608 A56 B57 X58 -0.09795805080608 B56 A57 X58 -0.09262092505044 X57 X58 0.07084602523202 X56 X57 Singlet state 3 energy: -761.30308152307134 Singlet state 3 weight: 0.33333333333333 0.46320347184551 A56 B57 X58 0.46320347184551 B56 A57 X58 0.44855358687801 X56 X58 0.40432159836251 A56 X57 B58 0.40432159836251 B56 X57 A58 -0.16333456811652 X57 X58 0.08604767169898 X56 A57 B58 0.08604767169898 X56 B57 A58 0.03530258465235 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44660453 2 singlet -761.39459307 0.05201146 1.41530352 876.02566258 3 singlet -761.30308152 0.14352300 3.90545900 317.46389042 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0380 7.5615 -1.2666 22.3914 2 12.7378 3.7962 2.9574 13.6165 3 12.8527 3.7294 4.1724 14.0182 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3686 1.1325 -1.1141 2.8520 0.2820 1 -> 3 -1.1710 -0.5717 -0.1614 1.3130 0.1650 2 -> 3 0.9917 0.5051 0.0785 1.1157 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2097 0.2076 0.2073 C -0.3267 -0.3266 -0.3268 H 0.2473 0.2474 0.2474 H 0.1968 0.1967 0.1963 C 0.6777 0.6202 0.6145 N -0.8549 -0.8663 -0.8101 N -0.6920 -0.6973 -0.6982 C 0.8456 0.7354 0.6346 O -0.8910 -0.9219 -0.9128 C 0.1444 0.1031 0.3187 C -0.0421 -0.3647 -0.5430 H 0.2192 0.2221 0.2250 C -0.2723 0.0606 0.0170 C -0.1971 -0.2081 -0.2006 H 0.2317 0.2318 0.2318 C -0.1561 -0.1721 -0.1605 H 0.2215 0.2191 0.2172 C -0.3565 -0.2460 -0.2578 H 0.2314 0.2310 0.2307 C -0.3492 -0.2719 -0.2628 H 0.2181 0.2178 0.2175 C 0.5210 0.5546 0.5783 O -0.9197 -0.8622 -0.8519 H 0.2181 0.2181 0.2181 H 0.2241 0.2217 0.2205 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0718 0.0695 0.1788 0.4098 1 -> 3 0.1926 0.0929 0.0422 0.2179 0.2206 2 -> 3 -0.1315 -0.0635 -0.0117 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0147 0.3757 -0.0217 0.3766 -0.5057 1 -> 3 0.1325 -0.1660 -0.0001 0.2124 0.0703 2 -> 3 -0.0761 0.1541 -0.0030 0.1719 0.0028 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5614 2.1394 1.0394 -7.4089 -1.8162 0.6562 8.7728 1 -> 3 -1.7150 1.9913 1.3039 -3.6216 -0.7252 -0.8085 4.7857 2 -> 3 1.4359 -1.5908 -1.0125 3.1310 0.5343 0.8199 4.0470 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509229991 1.53 2 0.0221903562 1.44 3 0.0130809296 1.38 4 0.0042221822 1.40 5 0.0022736903 1.37 6 0.0008419291 1.33 7 0.0003258087 1.17 8 0.0001408231 1.10 9 0.0000465223 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.82 sec ---------------------------- Energy calculation finished, energy: -7.613945931E+02 Converting Cartesians to HDLC Testing convergence in cycle 86 Energy 6.1574E-06 Target: 1.0000E-06 converged? no Max step 7.8464E-03 Target: 1.8000E-03 converged? no RMS step 5.8676E-04 Target: 1.2000E-03 converged? yes Max grad 3.5035E-04 Target: 4.5000E-04 converged? yes RMS grad 1.4405E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.5378E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 86 is 6.247e-04 DFTD Energy: -0.2232417 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.64e-04 <<< >>> Purifying P... IDMP = 1.09e-06 <<< >>> Purifying P... IDMP = 2.19e-12 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3199720950 -757.1711264860 -757.1711264860 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1711264860 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8256060804 DISPERSION CONTRIBUTION TO ENERGY: -0.2232416756 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.568801, 10.731165, -2.619336} (|D| = 28.773600) DEBYE MM DIPOLE MOMENT: {9.429880, 28.861941, -21.280959} (|D| = 37.078478) DEBYE TOT DIPOLE MOMENT: {35.998682, 39.593106, -23.900295} (|D| = 58.606683) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814230434 -761.3814230434 0.0002072822 2.49 2 -761.3814234872 -0.0000004439 0.0000698192 1.77 3 -761.3814235332 -0.0000000460 0.0000252421 1.55 4 -761.3814235413 -0.0000000081 0.0000171949 1.64 5 -761.3814235424 -0.0000000011 0.0000093302 1.60 6 -761.3814235428 -0.0000000004 0.0000059562 1.56 7 -761.3814235430 -0.0000000002 0.0000028145 1.41 8 -761.3814235431 -0.0000000001 0.0000011283 1.61 9 -761.3814235431 -0.0000000000 0.0000004943 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3814235430 Singlet state 1 energy: -761.44662115926303 Singlet state 1 weight: 0.33333333333333 0.97927935498953 X56 X57 -0.16708747822433 X57 X58 -0.06975486141548 X56 X58 0.05436554894025 X56 A57 B58 0.05436554894025 X56 B57 A58 -0.03120532507568 A56 B57 X58 -0.03120532507568 B56 A57 X58 Singlet state 2 energy: -761.39458959243950 Singlet state 2 weight: 0.33333333333333 -0.66915899070000 X56 A57 B58 -0.66915899070000 X56 B57 A58 0.21340270021531 X56 X58 0.11444427776408 A56 X57 B58 0.11444427776408 B56 X57 A58 -0.09787900069402 A56 B57 X58 -0.09787900069402 B56 A57 X58 -0.09254955924169 X57 X58 0.07064541015585 X56 X57 Singlet state 3 energy: -761.30305987733880 Singlet state 3 weight: 0.33333333333333 0.46321960911700 A56 B57 X58 0.46321960911700 B56 A57 X58 0.44836769144777 X56 X58 0.40442441930330 A56 X57 B58 0.40442441930330 B56 X57 A58 -0.16324054449182 X57 X58 0.08605714402904 X56 A57 B58 0.08605714402904 X56 B57 A58 0.03527377814068 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44662116 2 singlet -761.39458959 0.05203157 1.41585074 875.68708674 3 singlet -761.30305988 0.14356128 3.90650060 317.37924431 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0487 7.5664 -1.2708 22.4034 2 12.7369 3.7958 2.9587 13.6159 3 12.8580 3.7318 4.1698 14.0229 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3676 1.1320 -1.1136 2.8508 0.2819 1 -> 3 -1.1711 -0.5716 -0.1612 1.3130 0.1650 2 -> 3 0.9915 0.5049 0.0786 1.1154 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2097 0.2075 0.2073 C -0.3267 -0.3266 -0.3268 H 0.2473 0.2473 0.2473 H 0.1968 0.1967 0.1964 C 0.6777 0.6202 0.6146 N -0.8549 -0.8663 -0.8101 N -0.6920 -0.6973 -0.6982 C 0.8456 0.7354 0.6346 O -0.8910 -0.9219 -0.9128 C 0.1445 0.1031 0.3187 C -0.0421 -0.3649 -0.5427 H 0.2192 0.2221 0.2250 C -0.2723 0.0608 0.0169 C -0.1971 -0.2081 -0.2006 H 0.2317 0.2318 0.2318 C -0.1562 -0.1722 -0.1606 H 0.2215 0.2191 0.2172 C -0.3564 -0.2458 -0.2577 H 0.2314 0.2311 0.2308 C -0.3492 -0.2717 -0.2627 H 0.2182 0.2179 0.2175 C 0.5209 0.5546 0.5783 O -0.9201 -0.8624 -0.8521 H 0.2181 0.2181 0.2181 H 0.2242 0.2217 0.2205 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1482 -0.0718 0.0695 0.1788 0.4095 1 -> 3 0.1926 0.0929 0.0422 0.2180 0.2207 2 -> 3 -0.1315 -0.0635 -0.0117 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0146 0.3756 -0.0216 0.3765 -0.5054 1 -> 3 0.1325 -0.1660 -0.0001 0.2124 0.0703 2 -> 3 -0.0761 0.1540 -0.0030 0.1718 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5616 2.1400 1.0396 -7.4094 -1.8164 0.6551 8.7734 1 -> 3 -1.7146 1.9911 1.3038 -3.6213 -0.7250 -0.8089 4.7852 2 -> 3 1.4367 -1.5916 -1.0130 3.1329 0.5348 0.8203 4.0494 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509380431 1.84 2 0.0222178754 1.61 3 0.0131082354 1.45 4 0.0042346683 1.54 5 0.0022773905 1.29 6 0.0008451325 1.25 7 0.0003272087 1.18 8 0.0001415625 1.12 9 0.0000467701 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.28 sec ---------------------------- Energy calculation finished, energy: -7.613945896E+02 Converting Cartesians to HDLC Testing convergence in cycle 87 Energy 3.4774E-06 Target: 1.0000E-06 converged? no Max step 2.5798E-03 Target: 1.8000E-03 converged? no RMS step 1.8873E-04 Target: 1.2000E-03 converged? yes Max grad 3.9801E-05 Target: 4.5000E-04 converged? yes RMS grad 2.4747E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.7903E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 87 is 6.568e-05 DFTD Energy: -0.2232413 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.64e-04 <<< >>> Purifying P... IDMP = 1.09e-06 <<< >>> Purifying P... IDMP = 2.44e-15 <<< 1 0.3201415220 -757.1711552576 -757.1711552576 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1711552576 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8256348520 DISPERSION CONTRIBUTION TO ENERGY: -0.2232413431 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.569117, 10.731559, -2.619579} (|D| = 28.774060) DEBYE MM DIPOLE MOMENT: {9.429081, 28.861024, -21.281054} (|D| = 37.077615) DEBYE TOT DIPOLE MOMENT: {35.998198, 39.592583, -23.900633} (|D| = 58.606170) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814306864 -761.3814306864 0.0000317611 2.92 2 -761.3814306944 -0.0000000081 0.0000091012 1.51 3 -761.3814306953 -0.0000000009 0.0000040252 1.38 4 -761.3814306955 -0.0000000001 0.0000017454 1.34 5 -761.3814306955 -0.0000000001 0.0000012301 1.23 6 -761.3814306955 0.0000000000 0.0000006307 1.40 Canonicalizing Orbitals... State Averaged Energy: -761.3814306953 Singlet state 1 energy: -761.44663176073209 Singlet state 1 weight: 0.33333333333333 0.97928235323522 X56 X57 -0.16708783766996 X57 X58 -0.06974267989837 X56 X58 0.05434431946408 X56 A57 B58 0.05434431946408 X56 B57 A58 -0.03121195237494 A56 B57 X58 -0.03121195237494 B56 A57 X58 Singlet state 2 energy: -761.39459572971589 Singlet state 2 weight: 0.33333333333333 -0.66916208978637 X56 A57 B58 -0.66916208978637 X56 B57 A58 0.21339314160140 X56 X58 0.11445653205758 A56 X57 B58 0.11445653205758 B56 X57 A58 -0.09787081158559 A56 B57 X58 -0.09787081158559 B56 A57 X58 -0.09253905356079 X57 X58 0.07061231398901 X56 X57 Singlet state 3 energy: -761.30306459531766 Singlet state 3 weight: 0.33333333333333 0.46320906448945 A56 B57 X58 0.46320906448945 B56 A57 X58 0.44835429625195 X56 X58 0.40444325051774 A56 X57 B58 0.40444325051774 B56 X57 A58 -0.16323503604842 X57 X58 0.08606646735659 X56 A57 B58 0.08606646735659 X56 B57 A58 0.03526916221163 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44663176 2 singlet -761.39459573 0.05203603 1.41597221 875.61196118 3 singlet -761.30306460 0.14356717 3.90666069 317.36623788 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0500 7.5674 -1.2715 22.4051 2 12.7369 3.7961 2.9587 13.6159 3 12.8589 3.7324 4.1693 14.0237 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3674 1.1319 -1.1135 2.8506 0.2819 1 -> 3 -1.1711 -0.5716 -0.1612 1.3131 0.1650 2 -> 3 0.9914 0.5049 0.0786 1.1154 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5524 H 0.2097 0.2075 0.2073 C -0.3267 -0.3266 -0.3268 H 0.2473 0.2473 0.2473 H 0.1968 0.1967 0.1964 C 0.6777 0.6202 0.6146 N -0.8550 -0.8663 -0.8101 N -0.6920 -0.6974 -0.6982 C 0.8456 0.7354 0.6346 O -0.8909 -0.9219 -0.9128 C 0.1446 0.1031 0.3187 C -0.0421 -0.3649 -0.5427 H 0.2192 0.2221 0.2251 C -0.2723 0.0608 0.0169 C -0.1971 -0.2081 -0.2006 H 0.2317 0.2318 0.2318 C -0.1563 -0.1722 -0.1606 H 0.2215 0.2191 0.2172 C -0.3564 -0.2458 -0.2577 H 0.2315 0.2311 0.2308 C -0.3493 -0.2717 -0.2628 H 0.2181 0.2179 0.2175 C 0.5209 0.5546 0.5783 O -0.9201 -0.8624 -0.8522 H 0.2182 0.2181 0.2181 H 0.2242 0.2217 0.2205 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1482 -0.0718 0.0695 0.1788 0.4095 1 -> 3 0.1927 0.0929 0.0422 0.2180 0.2207 2 -> 3 -0.1315 -0.0635 -0.0117 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0146 0.3756 -0.0216 0.3765 -0.5054 1 -> 3 0.1325 -0.1660 -0.0001 0.2124 0.0703 2 -> 3 -0.0761 0.1540 -0.0030 0.1718 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5615 2.1400 1.0396 -7.4091 -1.8164 0.6550 8.7731 1 -> 3 -1.7145 1.9911 1.3039 -3.6212 -0.7250 -0.8089 4.7851 2 -> 3 1.4369 -1.5917 -1.0131 3.1331 0.5348 0.8204 4.0496 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509396510 1.52 2 0.0222215898 1.46 3 0.0131118675 1.40 4 0.0042364008 1.38 5 0.0022776935 1.34 6 0.0008455607 1.24 7 0.0003273997 1.17 8 0.0001416611 1.11 9 0.0000468031 1.05 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 63.69 sec ---------------------------- Energy calculation finished, energy: -7.613945957E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 88 Energy 6.1373E-06 Target: 1.0000E-06 converged? no Max step 2.6728E-04 Target: 1.8000E-03 converged? yes RMS step 2.0751E-05 Target: 1.2000E-03 converged? yes Max grad 2.8698E-05 Target: 4.5000E-04 converged? yes RMS grad 1.9945E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.0532E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 88 is 4.921e-04 DFTD Energy: -0.2232411 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.05e-03 <<< >>> Purifying P... IDMP = 1.27e-06 <<< >>> Purifying P... IDMP = 2.97e-12 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3211532840 -757.1712163983 -757.1712163983 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1712163983 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8256959927 DISPERSION CONTRIBUTION TO ENERGY: -0.2232410873 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.568997, 10.733316, -2.620081} (|D| = 28.774651) DEBYE MM DIPOLE MOMENT: {9.427953, 28.860089, -21.281906} (|D| = 37.077089) DEBYE TOT DIPOLE MOMENT: {35.996950, 39.593405, -23.901986} (|D| = 58.606511) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814376366 -761.3814376366 0.0001639687 2.55 2 -761.3814377981 -0.0000001615 0.0000472624 1.98 3 -761.3814378154 -0.0000000173 0.0000181027 1.55 4 -761.3814378182 -0.0000000028 0.0000092244 1.53 5 -761.3814378185 -0.0000000003 0.0000027095 1.36 6 -761.3814378185 -0.0000000000 0.0000011317 1.27 7 -761.3814378185 0.0000000000 0.0000008075 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3814378183 Singlet state 1 energy: -761.44664587340264 Singlet state 1 weight: 0.33333333333333 0.97928797316601 X56 X57 -0.16708668445457 X57 X58 -0.06972497573990 X56 X58 0.05430314378240 X56 A57 B58 0.05430314378240 X56 B57 A58 -0.03122323547273 A56 B57 X58 -0.03122323547273 B56 A57 X58 Singlet state 2 energy: -761.39459939749270 Singlet state 2 weight: 0.33333333333333 -0.66916553644261 X56 A57 B58 -0.66916553644261 X56 B57 A58 0.21337921181573 X56 X58 0.11447980414047 A56 X57 B58 0.11447980414047 B56 X57 A58 -0.09786586445595 A56 B57 X58 -0.09786586445595 B56 A57 X58 -0.09252148816962 X57 X58 0.07055033595410 X56 X57 Singlet state 3 energy: -761.30306818409508 Singlet state 3 weight: 0.33333333333333 0.46316603872391 A56 B57 X58 0.46316603872391 B56 A57 X58 0.44834606622295 X56 X58 0.40449371187298 A56 X57 B58 0.40449371187298 B56 X57 A58 -0.16322951743259 X57 X58 0.08608814838774 X56 A57 B58 0.08608814838774 X56 B57 A58 0.03526621912680 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44664587 2 singlet -761.39459940 0.05204648 1.41625643 875.43623989 3 singlet -761.30306818 0.14357769 3.90694706 317.34297571 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0520 7.5702 -1.2731 22.4079 2 12.7372 3.7976 2.9582 13.6165 3 12.8608 3.7345 4.1679 14.0256 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3671 1.1319 -1.1134 2.8503 0.2819 1 -> 3 -1.1711 -0.5717 -0.1612 1.3131 0.1650 2 -> 3 0.9913 0.5049 0.0787 1.1152 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2097 0.2075 0.2073 C -0.3267 -0.3266 -0.3268 H 0.2473 0.2473 0.2474 H 0.1968 0.1967 0.1963 C 0.6777 0.6202 0.6145 N -0.8550 -0.8663 -0.8101 N -0.6920 -0.6974 -0.6983 C 0.8456 0.7353 0.6346 O -0.8908 -0.9218 -0.9127 C 0.1446 0.1031 0.3187 C -0.0420 -0.3650 -0.5426 H 0.2192 0.2221 0.2250 C -0.2722 0.0610 0.0169 C -0.1971 -0.2081 -0.2006 H 0.2317 0.2318 0.2317 C -0.1563 -0.1722 -0.1607 H 0.2215 0.2191 0.2172 C -0.3564 -0.2458 -0.2577 H 0.2315 0.2311 0.2308 C -0.3493 -0.2718 -0.2628 H 0.2181 0.2179 0.2175 C 0.5208 0.5546 0.5783 O -0.9202 -0.8625 -0.8522 H 0.2182 0.2182 0.2182 H 0.2241 0.2217 0.2205 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0718 0.0695 0.1788 0.4095 1 -> 3 0.1927 0.0929 0.0422 0.2180 0.2207 2 -> 3 -0.1315 -0.0635 -0.0117 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0146 0.3756 -0.0217 0.3765 -0.5054 1 -> 3 0.1325 -0.1661 -0.0001 0.2125 0.0703 2 -> 3 -0.0761 0.1540 -0.0030 0.1718 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5617 2.1398 1.0397 -7.4082 -1.8167 0.6550 8.7725 1 -> 3 -1.7146 1.9913 1.3041 -3.6211 -0.7251 -0.8090 4.7852 2 -> 3 1.4371 -1.5918 -1.0133 3.1331 0.5350 0.8203 4.0499 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509447631 1.50 2 0.0222288175 1.53 3 0.0131185159 1.38 4 0.0042398227 1.39 5 0.0022784370 1.30 6 0.0008464163 1.26 7 0.0003277805 1.19 8 0.0001418559 1.11 9 0.0000468700 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.10 sec ---------------------------- Energy calculation finished, energy: -7.613945994E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 89 Energy 3.6678E-06 Target: 1.0000E-06 converged? no Max step 1.9744E-03 Target: 1.8000E-03 converged? no RMS step 1.5269E-04 Target: 1.2000E-03 converged? yes Max grad 5.3953E-05 Target: 4.5000E-04 converged? yes RMS grad 2.6557E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.9100E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 89 is 7.087e-04 **** resetting density **** DFTD Energy: -0.2232418 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.98e-14 <<< 1 0.3224046349 -757.1711087524 -757.1711087524 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1711087524 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255883468 DISPERSION CONTRIBUTION TO ENERGY: -0.2232418223 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020947, 0.486908} ANGS QM DIPOLE MOMENT: {26.564579, 10.735999, -2.616759} (|D| = 28.771270) DEBYE MM DIPOLE MOMENT: {9.430742, 28.862373, -21.282606} (|D| = 37.079978) DEBYE TOT DIPOLE MOMENT: {35.995322, 39.598372, -23.899365} (|D| = 58.607797) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814375891 -761.3814375891 0.0002382114 2.51 2 -761.3814378757 -0.0000002865 0.0000745856 2.34 3 -761.3814379074 -0.0000000317 0.0000287298 1.61 4 -761.3814379124 -0.0000000050 0.0000103975 1.54 5 -761.3814379127 -0.0000000003 0.0000015979 1.39 6 -761.3814379127 -0.0000000000 0.0000006889 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3814379127 Singlet state 1 energy: -761.44664604604247 Singlet state 1 weight: 0.33333333333333 0.97928795758851 X56 X57 -0.16708238812606 X57 X58 -0.06972976816558 X56 X58 0.05430964662981 X56 A57 B58 0.05430964662981 X56 B57 A58 -0.03121635341745 A56 B57 X58 -0.03121635341745 B56 A57 X58 Singlet state 2 energy: -761.39459989166346 Singlet state 2 weight: 0.33333333333333 -0.66916465404620 X56 A57 B58 -0.66916465404620 X56 B57 A58 0.21338888261194 X56 X58 0.11446959444441 A56 X57 B58 0.11446959444441 B56 X57 A58 -0.09786671503192 A56 B57 X58 -0.09786671503192 B56 A57 X58 -0.09252608036428 X57 X58 0.07056257402971 X56 X57 Singlet state 3 energy: -761.30306780029969 Singlet state 3 weight: 0.33333333333333 0.46316389739744 A56 B57 X58 0.46316389739744 B56 A57 X58 0.44834526616869 X56 X58 0.40449845663978 A56 X57 B58 0.40449845663978 B56 X57 A58 -0.16322238434500 X57 X58 0.08608614706512 X56 A57 B58 0.08608614706512 X56 B57 A58 0.03526657861372 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44664605 2 singlet -761.39459989 0.05204615 1.41624768 875.44164816 3 singlet -761.30306780 0.14357825 3.90696220 317.34174585 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0505 7.5714 -1.2733 22.4070 2 12.7372 3.7989 2.9578 13.6168 3 12.8605 3.7356 4.1678 14.0256 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3670 1.1320 -1.1136 2.8503 0.2819 1 -> 3 -1.1711 -0.5718 -0.1613 1.3131 0.1651 2 -> 3 0.9912 0.5050 0.0787 1.1152 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5523 -0.5525 H 0.2097 0.2076 0.2073 C -0.3267 -0.3266 -0.3268 H 0.2474 0.2474 0.2474 H 0.1968 0.1967 0.1963 C 0.6777 0.6202 0.6145 N -0.8550 -0.8663 -0.8101 N -0.6920 -0.6974 -0.6983 C 0.8456 0.7353 0.6345 O -0.8908 -0.9218 -0.9126 C 0.1446 0.1031 0.3187 C -0.0420 -0.3649 -0.5426 H 0.2192 0.2221 0.2250 C -0.2721 0.0610 0.0170 C -0.1971 -0.2081 -0.2006 H 0.2317 0.2318 0.2317 C -0.1563 -0.1722 -0.1607 H 0.2216 0.2192 0.2173 C -0.3563 -0.2458 -0.2577 H 0.2315 0.2311 0.2308 C -0.3493 -0.2718 -0.2628 H 0.2181 0.2178 0.2174 C 0.5208 0.5546 0.5782 O -0.9202 -0.8625 -0.8522 H 0.2182 0.2182 0.2182 H 0.2241 0.2217 0.2205 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1483 -0.0718 0.0695 0.1788 0.4095 1 -> 3 0.1927 0.0930 0.0422 0.2180 0.2207 2 -> 3 -0.1315 -0.0635 -0.0117 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0146 0.3757 -0.0217 0.3766 -0.5054 1 -> 3 0.1326 -0.1661 -0.0000 0.2125 0.0703 2 -> 3 -0.0761 0.1540 -0.0031 0.1718 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5618 2.1397 1.0400 -7.4073 -1.8170 0.6553 8.7719 1 -> 3 -1.7146 1.9915 1.3044 -3.6209 -0.7252 -0.8089 4.7852 2 -> 3 1.4370 -1.5918 -1.0135 3.1326 0.5350 0.8202 4.0495 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509454414 1.58 2 0.0222282904 1.51 3 0.0131171129 1.37 4 0.0042393939 1.34 5 0.0022785182 1.29 6 0.0008463120 1.24 7 0.0003277266 1.27 8 0.0001418255 1.17 9 0.0000468594 1.12 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.83 sec ---------------------------- Energy calculation finished, energy: -7.613945999E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 90 Energy 4.9417E-07 Target: 1.0000E-06 converged? yes Max step 2.7995E-03 Target: 1.8000E-03 converged? no RMS step 2.1641E-04 Target: 1.2000E-03 converged? yes Max grad 8.6960E-05 Target: 4.5000E-04 converged? yes RMS grad 3.4673E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.4292E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 90 is 1.570e-03 DFTD Energy: -0.2232423 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.56e-04 <<< >>> Purifying P... IDMP = 1.56e-07 <<< >>> Purifying P... IDMP = 2.78e-15 <<< 1 0.3247873096 -757.1711938868 -757.1711938868 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1711938868 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8256734812 DISPERSION CONTRIBUTION TO ENERGY: -0.2232422601 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020948, 0.486908} ANGS QM DIPOLE MOMENT: {26.562183, 10.740131, -2.616964} (|D| = 28.770618) DEBYE MM DIPOLE MOMENT: {9.435233, 28.865179, -21.286109} (|D| = 37.085315) DEBYE TOT DIPOLE MOMENT: {35.997416, 39.605309, -23.903073} (|D| = 58.615283) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814395590 -761.3814395590 0.0005161986 2.61 2 -761.3814409417 -0.0000013827 0.0001662373 1.90 3 -761.3814410945 -0.0000001529 0.0000641983 1.59 4 -761.3814411187 -0.0000000241 0.0000246426 1.74 5 -761.3814411201 -0.0000000015 0.0000055116 1.56 6 -761.3814411203 -0.0000000001 0.0000020694 1.39 7 -761.3814411204 -0.0000000001 0.0000016350 1.33 8 -761.3814411204 -0.0000000000 0.0000007846 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3814411204 Singlet state 1 energy: -761.44664911206132 Singlet state 1 weight: 0.33333333333333 0.97928740266643 X56 X57 -0.16709062450842 X57 X58 -0.06972437404735 X56 X58 0.05430711149167 X56 A57 B58 0.05430711149167 X56 B57 A58 -0.03120817987639 A56 B57 X58 -0.03120817987639 B56 A57 X58 Singlet state 2 energy: -761.39460346962903 Singlet state 2 weight: 0.33333333333333 -0.66916964333428 X56 A57 B58 -0.66916964333428 X56 B57 A58 0.21338378322792 X56 X58 0.11444399585390 A56 X57 B58 0.11444399585390 B56 X57 A58 -0.09786962283303 A56 B57 X58 -0.09786962283303 B56 A57 X58 -0.09252378988381 X57 X58 0.07056134720687 X56 X57 Singlet state 3 energy: -761.30307077947793 Singlet state 3 weight: 0.33333333333333 0.46317663442600 A56 B57 X58 0.46317663442600 B56 A57 X58 0.44831550621728 X56 X58 0.40450958471554 A56 X57 B58 0.40450958471554 B56 X57 A58 -0.16320319251944 X57 X58 0.08606018125382 X56 A57 B58 0.08606018125382 X56 B57 A58 0.03527063412893 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44664911 2 singlet -761.39460347 0.05204564 1.41623375 875.45025944 3 singlet -761.30307078 0.14357833 3.90696457 317.34155391 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0498 7.5749 -1.2742 22.4075 2 12.7367 3.8011 2.9577 13.6169 3 12.8608 3.7382 4.1675 14.0265 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3669 1.1324 -1.1137 2.8504 0.2819 1 -> 3 -1.1709 -0.5720 -0.1614 1.3132 0.1651 2 -> 3 0.9911 0.5052 0.0788 1.1152 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5524 -0.5525 H 0.2098 0.2076 0.2074 C -0.3267 -0.3266 -0.3268 H 0.2474 0.2474 0.2474 H 0.1968 0.1966 0.1963 C 0.6777 0.6201 0.6145 N -0.8550 -0.8663 -0.8101 N -0.6920 -0.6973 -0.6982 C 0.8455 0.7353 0.6345 O -0.8908 -0.9218 -0.9126 C 0.1446 0.1032 0.3188 C -0.0420 -0.3649 -0.5426 H 0.2192 0.2221 0.2250 C -0.2718 0.0613 0.0172 C -0.1972 -0.2081 -0.2006 H 0.2317 0.2318 0.2318 C -0.1565 -0.1724 -0.1608 H 0.2216 0.2192 0.2173 C -0.3563 -0.2457 -0.2577 H 0.2315 0.2311 0.2308 C -0.3493 -0.2718 -0.2628 H 0.2181 0.2178 0.2174 C 0.5207 0.5545 0.5782 O -0.9203 -0.8625 -0.8523 H 0.2182 0.2182 0.2182 H 0.2241 0.2217 0.2205 H 0.2023 0.2020 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1482 -0.0718 0.0696 0.1788 0.4095 1 -> 3 0.1926 0.0930 0.0422 0.2180 0.2207 2 -> 3 -0.1315 -0.0635 -0.0118 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0148 0.3757 -0.0218 0.3767 -0.5054 1 -> 3 0.1326 -0.1662 0.0001 0.2126 0.0703 2 -> 3 -0.0761 0.1541 -0.0031 0.1719 0.0029 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5631 2.1397 1.0408 -7.4061 -1.8185 0.6556 8.7718 1 -> 3 -1.7149 1.9919 1.3050 -3.6208 -0.7253 -0.8086 4.7855 2 -> 3 1.4374 -1.5921 -1.0139 3.1324 0.5352 0.8199 4.0497 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509509088 1.56 2 0.0222319096 1.45 3 0.0131189274 1.40 4 0.0042406098 1.35 5 0.0022800991 1.29 6 0.0008466986 1.31 7 0.0003279007 1.18 8 0.0001419182 1.14 9 0.0000468938 1.13 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.28 sec ---------------------------- Energy calculation finished, energy: -7.613946035E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 91 Energy 3.5780E-06 Target: 1.0000E-06 converged? no Max step 6.1656E-03 Target: 1.8000E-03 converged? no RMS step 4.7812E-04 Target: 1.2000E-03 converged? yes Max grad 1.8209E-04 Target: 4.5000E-04 converged? yes RMS grad 5.5164E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.8628E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 91 is 8.647e-05 DFTD Energy: -0.2232431 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.60e-04 <<< >>> Purifying P... IDMP = 1.53e-07 <<< >>> Purifying P... IDMP = 4.41e-14 <<< 1 0.3246477330 -757.1711322783 -757.1711322783 1.03 ------------------------------------------------------------------------ FINAL ENERGY: -757.1711322783 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8256118727 DISPERSION CONTRIBUTION TO ENERGY: -0.2232431105 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.020948, 0.486908} ANGS QM DIPOLE MOMENT: {26.561316, 10.739123, -2.616757} (|D| = 28.769423) DEBYE MM DIPOLE MOMENT: {9.437753, 28.867792, -21.285904} (|D| = 37.087872) DEBYE TOT DIPOLE MOMENT: {35.999069, 39.606915, -23.902660} (|D| = 58.617214) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3814358455 -761.3814358455 0.0000819104 2.96 2 -761.3814358850 -0.0000000395 0.0000298011 1.99 3 -761.3814358888 -0.0000000038 0.0000095546 1.48 4 -761.3814358894 -0.0000000007 0.0000052423 1.40 5 -761.3814358897 -0.0000000003 0.0000036017 1.40 6 -761.3814358897 -0.0000000000 0.0000018955 1.32 7 -761.3814358898 -0.0000000000 0.0000010403 1.26 8 -761.3814358898 -0.0000000000 0.0000003999 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3814358898 Singlet state 1 energy: -761.44663686046931 Singlet state 1 weight: 0.33333333333333 0.97928182506076 X56 X57 -0.16709361404672 X57 X58 -0.06973938153075 X56 X58 0.05434843847948 X56 A57 B58 0.05434843847948 X56 B57 A58 -0.03119406182733 A56 B57 X58 -0.03119406182733 B56 A57 X58 Singlet state 2 energy: -761.39460320492185 Singlet state 2 weight: 0.33333333333333 -0.66916744562852 X56 A57 B58 -0.66916744562852 X56 B57 A58 0.21339821035170 X56 X58 0.11441624658469 A56 X57 B58 0.11441624658469 B56 X57 A58 -0.09787044269637 A56 B57 X58 -0.09787044269637 B56 A57 X58 -0.09254173005763 X57 X58 0.07062357514602 X56 X57 Singlet state 3 energy: -761.30306760390226 Singlet state 3 weight: 0.33333333333333 0.46323365691530 A56 B57 X58 0.46323365691530 B56 A57 X58 0.44831479931255 X56 X58 0.40444999478629 A56 X57 B58 0.40444999478629 B56 X57 A58 -0.16320523125456 X57 X58 0.08603327366096 X56 A57 B58 0.08603327366096 X56 B57 A58 0.03527047619963 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44663686 2 singlet -761.39460320 0.05203366 1.41590757 875.65193509 3 singlet -761.30306760 0.14356926 3.90671760 317.36161529 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 21.0471 7.5729 -1.2729 22.4042 2 12.7363 3.8005 2.9579 13.6164 3 12.8587 3.7368 4.1688 14.0246 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 2.3671 1.1323 -1.1138 2.8506 0.2819 1 -> 3 -1.1709 -0.5720 -0.1614 1.3131 0.1650 2 -> 3 0.9913 0.5053 0.0788 1.1154 0.0759 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5514 -0.5524 -0.5525 H 0.2098 0.2076 0.2074 C -0.3267 -0.3266 -0.3268 H 0.2474 0.2474 0.2474 H 0.1968 0.1966 0.1963 C 0.6777 0.6201 0.6145 N -0.8549 -0.8663 -0.8101 N -0.6920 -0.6973 -0.6982 C 0.8455 0.7353 0.6345 O -0.8909 -0.9218 -0.9127 C 0.1446 0.1032 0.3188 C -0.0420 -0.3648 -0.5427 H 0.2192 0.2221 0.2250 C -0.2719 0.0612 0.0172 C -0.1972 -0.2081 -0.2006 H 0.2317 0.2318 0.2318 C -0.1564 -0.1723 -0.1608 H 0.2216 0.2192 0.2173 C -0.3563 -0.2457 -0.2577 H 0.2314 0.2311 0.2308 C -0.3493 -0.2718 -0.2628 H 0.2181 0.2178 0.2174 C 0.5208 0.5545 0.5782 O -0.9202 -0.8625 -0.8522 H 0.2182 0.2182 0.2182 H 0.2241 0.2217 0.2205 H 0.2022 0.2019 0.2018 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.1482 -0.0718 0.0695 0.1788 0.4095 1 -> 3 0.1926 0.0930 0.0422 0.2180 0.2207 2 -> 3 -0.1315 -0.0635 -0.0118 0.1465 0.1563 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0148 0.3757 -0.0218 0.3766 -0.5054 1 -> 3 0.1326 -0.1662 0.0001 0.2126 0.0703 2 -> 3 -0.0761 0.1541 -0.0031 0.1719 0.0028 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -3.5626 2.1395 1.0407 -7.4057 -1.8181 0.6557 8.7711 1 -> 3 -1.7147 1.9917 1.3048 -3.6205 -0.7252 -0.8084 4.7851 2 -> 3 1.4371 -1.5919 -1.0138 3.1320 0.5351 0.8198 4.0491 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509449289 1.63 2 0.0222243150 1.46 3 0.0131110833 1.60 4 0.0042366456 1.35 5 0.0022788715 1.36 6 0.0008456474 1.31 7 0.0003274308 1.27 8 0.0001416701 1.11 9 0.0000468084 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.61 sec ---------------------------- Energy calculation finished, energy: -7.613946032E+02 Converting Cartesians to HDLC Testing convergence in cycle 92 Energy 2.6471E-07 Target: 1.0000E-06 converged? yes Max step 5.2426E-04 Target: 1.8000E-03 converged? yes RMS step 2.8727E-05 Target: 1.2000E-03 converged? yes Max grad 2.5902E-05 Target: 4.5000E-04 converged? yes RMS grad 2.1374E-06 Target: 3.0000E-04 converged? yes Converged! converged Destroying all HDLC residues DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Hybrid delocalised internal coordinates (HDLC) Number of atoms ................................ 6028 Number of input geometries ..................... 2 Variables to be optimised ...................... 18082 Restart information is written every ........... 10 steps This run has not been restarted. Number of energy evaluations on this processor . 92 Number of steps ................................ 92 Number of accepted steps / line searches ....... 92 Timing report ============= Module CPU time Wall clock time Total ................................. 6711.721 (100.00%) 6888.000 (100.00%) seconds Energy and Gradient ................... 6402.792 ( 95.40%) 6823.000 ( 99.06%) seconds Step direction ........................ 1.561 ( 0.02%) 1.000 ( 0.01%) seconds Coordinate transformation ............. 10.574 ( 0.16%) 12.000 ( 0.17%) seconds Checkpoint file I/O ................... 0.813 ( 0.01%) 4.000 ( 0.06%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Maximum memory usage ........................... 1.8242E+04 kB Writing out molden info 0.01502271193941 0.00552625303619 0.00745986495691 0.00967361692511 0.00599968601605 0.00619038724185 0.01620851460966 0.00319414039651 0.00542645805700 0.02776463595874 0.00323620862564 0.00191459204972 0.01032975246010 0.00084529342149 0.00216999165747 0.01843067986116 0.01054838142306 0.00249542787444 0.01620614268277 0.02572447902519 -0.01809137488217 0.01446754315804 0.00389322226105 0.00891475324170 0.00583941748918 0.00027705853546 0.01732000524865 0.00758810100026 0.00257585804899 0.03039168905993 -0.00054258626276 0.00611765703179 -0.00422357008063 -0.00466012582607 -0.00113726370431 -0.00407132094197 -0.00635669401899 -0.00377749348184 -0.00484565220191 0.00128280395534 -0.00557463346292 0.00034793320937 -0.00047287790102 0.00498959910102 0.01149176281848 -0.00795168210766 0.01159011158915 0.00870697369000 0.00119069334938 -0.00983403861483 -0.00201553468315 -0.00092212299272 -0.00943981529984 -0.00495382859179 0.00406006915973 0.00711846348268 0.00956546601791 0.00494172567347 0.01197548247026 0.00991276430113 0.00565879164235 -0.00771214254097 -0.00456815806205 0.00407036694145 -0.01066971729246 -0.00802613429781 0.01497971535565 0.00389264304949 -0.00252111893995 0.03147835623047 0.00954904301767 0.00221466451112 0.01593957358279 0.00680425472241 0.01078161012789 0.01308979941317 0.00029312163483 0.00796970598805 0.01320360549148 0.00691100830934 0.00675365407686 Total processing time: 6888.81 sec Job finished: Sat Mar 7 18:35:57 2020