Report Log
Using Amber 20 recommended default charges and atom types for standard residues
Assigning partial charges to residue UNL (net charge -1) with am1-bcc method
Running ANTECHAMBER command: C:/Program Files/ChimeraX 1.8/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\johnf\AppData\Local\Temp\tmpr98g2iik\ante.in.mol2 -fi mol2 -o C:\Users\johnf\AppData\Local\Temp\tmpr98g2iik\ante.out.mol2 -fo mol2 -c bcc -nc -1 -j 5 -s 2 -dr n
(UNL)
(UNL) Welcome to antechamber 20.0: molecular input file processor.
(UNL)
(UNL) Info: Finished reading file (C:\Users\johnf\AppData\Local\Temp\tmpr98g2iik\ante.in.mol2); atoms read (63), bonds read (66).
(UNL) Info: Determining atomic numbers from atomic symbols which are case sensitive.
(UNL) Running: "C:/Program Files/ChimeraX 1.8/bin/amber20/bin/bondtype" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
(UNL) bash.exe: warning: could not find /tmp, please create!
(UNL)
(UNL)
(UNL) Running: "C:/Program Files/ChimeraX 1.8/bin/amber20/bin/atomtype" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
(UNL) bash.exe: warning: could not find /tmp, please create!
(UNL) Info: Total number of electrons: 242; net charge: -1
(UNL)
(UNL) Running: "C:/Program Files/ChimeraX 1.8/bin/amber20/bin/sqm" -O -i sqm.in -o sqm.out
(UNL) bash.exe: warning: could not find /tmp, please create!

Contents of sqm.out:
            --------------------------------------------------------
                             AMBER SQM VERSION 19
 
                                     By
              Ross C. Walker, Michael F. Crowley, Scott Brozell,
                         Tim Giese, Andreas W. Goetz,
                        Tai-Sung Lee and David A. Case
 
            --------------------------------------------------------
 

--------------------------------------------------------------------------------
  QM CALCULATION INFO
--------------------------------------------------------------------------------

| QMMM: Citation for AMBER QMMM Run:
| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008

QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 87

| QMMM: *** Selected Hamiltonian *** 
| QMMM: AM1         

| QMMM: *** Parameter sets in use ***
| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)

| QMMM: *** SCF convergence criteria ***
| QMMM: Energy change                :  0.1D-07 kcal/mol
| QMMM: Error matrix |FP-PF|         :  0.1D+00 au
| QMMM: Density matrix change        :  0.5D-05
| QMMM: Maximum number of SCF cycles :     1000

| QMMM: *** Diagonalization Routine Information ***
| QMMM: Pseudo diagonalizations are allowed.
| QMMM: Auto diagonalization routine selection is in use.
| QMMM:
| QMMM: Timing diagonalization routines:
| QMMM:                              norbs =      165
| QMMM:    diag iterations used for timing =        5
| QMMM:
| QMMM:              Internal diag routine = 0.063975 seconds
| QMMM:                 Dspev diag routine = 0.053957 seconds
| QMMM:                Dspevd diag routine = 0.042807 seconds
| QMMM:                Dspevx diag routine = 0.191501 seconds
| QMMM:                 Dsyev diag routine = 0.061198 seconds
| QMMM:                Dsyevd diag routine = 0.050449 seconds
| QMMM:                Dsyevr diag routine = 0.050166 seconds
| QMMM:
| QMMM:                Pseudo diag routine = 0.031799 seconds
| QMMM:
| QMMM: Using dspevd routine (diag_routine=3).

  QMMM: QM Region Cartesian Coordinates (*=link atom) 
  QMMM: QM_NO.   MM_NO.  ATOM         X         Y         Z
  QMMM:     1        1      C        1.0300   -1.7900    0.0000
  QMMM:     2        2      C        0.6390   -4.6220    0.0000
  QMMM:     3        3      C        6.4230    0.8530    0.0000
  QMMM:     4        4      C        7.4210    0.4920    0.0000
  QMMM:     5        5      C        5.3340   -1.6190    0.0000
  QMMM:     6        6      C        2.8180   -2.0210    0.0000
  QMMM:     7        7      C        3.6560    0.2980    0.0000
  QMMM:     8        8      C        1.6520   -3.3190    0.0000
  QMMM:     9        9      C        2.1580   -2.6670    0.0000
  QMMM:    10       10      C        1.9630   -4.0830    0.0000
  QMMM:    11       11      C        2.1240   -0.4600    0.0000
  QMMM:    12       12      C        4.5220   -1.7640    0.0000
  QMMM:    13       13      C        6.9590   -1.3290    0.0000
  QMMM:    14       14      C        6.1460   -1.4740    0.0000
  QMMM:    15       15      C        3.7100   -1.9090    0.0000
  QMMM:    16       16      C        2.8070    0.0040    0.0000
  QMMM:    17       17      C        5.3630    0.5640    0.0000
  QMMM:    18       18      C        1.8470   -1.9030    0.0000
  QMMM:    19       19      C        1.4560   -4.7340    0.0000
  QMMM:    20       20      C        2.3540   -1.2520    0.0000
  QMMM:    21       21      C        4.8030   -0.9880    0.0000
  QMMM:    22       22      C        4.5510    0.4180    0.0000
  QMMM:    23       23      C        5.8950   -0.0670    0.0000
  QMMM:    24       24      C        7.2390   -0.5530    0.0000
  QMMM:    25       25      C        4.2710   -0.3580    0.0000
  QMMM:    26       26      C        1.7670   -5.4980    0.0000
  QMMM:    27       27      C        6.7070    0.0780    0.0000
  QMMM:    28       28      C        5.6150   -0.8430    0.0000
  QMMM:    29       29      C        3.1780   -1.2790    0.0000
  QMMM:    30       30      C        3.4590   -0.5030    0.0000
  QMMM:    31       31      O        4.0190    1.0490    0.0000
  QMMM:    32       32      O        8.0510   -0.4070    0.0000
  QMMM:    33       33      O        2.5850   -5.6110    0.0000
  QMMM:    34       34      O        1.2610   -6.1500    0.0000
  QMMM:    35       35      H        0.5820   -3.1710    0.0000
  QMMM:    36       36      H        3.2280   -2.8150    0.0000
  QMMM:    37       37      H        3.0330   -4.2310    0.0000
  QMMM:    38       38      H        1.1090   -0.0930    0.0000
  QMMM:    39       39      H        5.2180   -2.5900    0.0000
  QMMM:    40       40      H        7.6550   -2.1540    0.0000
  QMMM:    41       41      H        5.7790   -2.4900    0.0000
  QMMM:    42       42      H        3.3430   -2.9250    0.0000
  QMMM:    43       43      H        2.8420    1.0830    0.0000
  QMMM:    44       44      H        5.7300    1.5790    0.0000
  QMMM:    45       45      H        0.3670   -2.6430    0.0000
  QMMM:    46       46      H        0.6230   -0.7900    0.0000
  QMMM:    47       47      H        0.2320   -3.6210    0.0000
  QMMM:    48       48      H       -0.0240   -5.4740    0.0000
  QMMM:    49       49      H        7.2630    1.5480    0.0000
  QMMM:    50       50      H        5.8160    1.0160   -0.8900
  QMMM:    51       51      H        5.8150    1.0170    0.8900
  QMMM:    52       52      H        7.2190    1.5630    0.0000
  QMMM:    53       53      H        7.9920    0.2300   -0.8900
  QMMM:    54       54      H        7.9930    0.2300    0.8900
  QMMM:    55       55      H        6.1770   -2.3100    0.0000
  QMMM:    56       56      H        4.7280   -1.7860    0.8900
  QMMM:    57       57      H        4.7270   -1.7860   -0.8900
  QMMM:    58       58      H        3.5840   -2.7970    0.0000
  QMMM:    59       59      H        2.1980   -2.1240    0.8900
  QMMM:    60       60      H        2.1970   -2.1240   -0.8900
  QMMM:    61       61      H        2.7460    0.8970    0.0000
  QMMM:    62       62      H        4.2420    0.5280    0.8900

Failure running ANTECHAMBER for residue UNL
Check reply log for details