diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 410680d2..e25458bf 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -34,7 +34,7 @@ jobs: lscpu | grep "CPU(s): " | awk '{print $2}' > num_cores echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - uses: actions/setup-python@v4 with: @@ -84,7 +84,7 @@ jobs: lscpu | grep "CPU(s): " | awk '{print $2}' > num_cores echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - uses: actions/setup-python@v4 with: @@ -97,7 +97,7 @@ jobs: - name: Cache Intel dependencies id: cache-intel - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: /opt/intel key: cache-${{ env.IFORT_LINUX_URL }}-${{ env.MKL_LINUX_URL }} @@ -111,7 +111,7 @@ jobs: sudo sh mkl_download.sh -a --silent --eula accept - name: Clone glibc compatibility library - uses: actions/checkout@v2 + uses: actions/checkout@v3 with: repository: wheybags/glibc_version_header path: glibc @@ -149,11 +149,6 @@ jobs: name: linux-test-output path: build/tests - - name: Local installation test - run: | - cd build - sudo make install - - name: Package MOPAC with CPack run: | source /opt/intel/oneapi/setvars.sh @@ -161,11 +156,17 @@ jobs: cpack -G IFW ls -l + - name: Local installation test & minimal packaging + run: | + cd build + sudo make install + sudo cpack -G TGZ + - name: Save executable as an artifact uses: actions/upload-artifact@v2 with: name: linux-dist - path: build/mopac-*-linux.run + path: build/mopac-*-linux.* mac-build: runs-on: macos-latest @@ -177,7 +178,7 @@ jobs: system_profiler SPHardwareDataType | grep "Total Number of Cores" | awk '{print $5}' > num_cores echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - uses: actions/setup-python@v4 with: @@ -195,7 +196,7 @@ jobs: - name: Cache Intel Fortran compiler id: cache-intel - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: /opt/intel key: cache-${{ env.IFORT_MAC_URL }}-${{ env.MKL_MAC_URL }} @@ -281,7 +282,7 @@ jobs: WMIC CPU Get NumberOfLogicalProcessors | head -2 | tail -1 > num_cores echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - uses: actions/setup-python@v4 with: @@ -294,7 +295,7 @@ jobs: - name: Cache Intel Fortran compiler id: cache-intel - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: C:\Program Files (x86)\Intel key: cache-${{ env.IFORT_WINDOWS_URL }}-${{ env.MKL_WINDOWS_URL }} diff --git a/CITATION.cff b/CITATION.cff index ae7606cd..64724917 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -2,9 +2,9 @@ cff-version: 1.2.0 message: "If you use this software for a scientific publication, please cite it as below." title: MOPAC type: software -version: 22.0.4 +version: 22.0.5 doi: 10.5281/zenodo.6511958 -date-released: 2022-07-08 +date-released: 2022-11-07 authors: - family-names: Stewart given-names: "James J. P." diff --git a/CMakeLists.txt b/CMakeLists.txt index 23621d07..c5aed65e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -274,6 +274,7 @@ elseif(WIN32) elseif(UNIX) set(CPACK_SYSTEM_NAME "linux") endif() +set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/cmake/CPackOptions.cmake") # Package the Intel OpenMP library for the QT installer (hard-coded for each OS) if(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel") @@ -291,7 +292,7 @@ if(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel") # resolve symbolic links get_filename_component(INTEL_OMP_LIB_PATH ${INTEL_OMP_LIB} REALPATH) message(STATUS "OMP packaging: ${INTEL_OMP_LIB} -> ${INTEL_OMP_LIB_PATH}") - install(FILES ${INTEL_OMP_LIB_PATH} DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT qtifw EXCLUDE_FROM_ALL) + install(FILES ${INTEL_OMP_LIB_PATH} DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT redist EXCLUDE_FROM_ALL) endif() endif() @@ -307,6 +308,9 @@ else() set(CPACK_IFW_TARGET_DIRECTORY "/opt/mopac") endif() install(FILES "${CMAKE_SOURCE_DIR}/.github/mopac.ico" DESTINATION "." COMPONENT qtifw EXCLUDE_FROM_ALL) +install(FILES "${CMAKE_SOURCE_DIR}/CITATION.cff" + "${CMAKE_SOURCE_DIR}/COPYING" + "${CMAKE_SOURCE_DIR}/COPYING.lesser" DESTINATION "." COMPONENT redist EXCLUDE_FROM_ALL) # Install the executables and library install(TARGETS mopac RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR} COMPONENT main) @@ -322,7 +326,7 @@ else() install(TARGETS mopac-core LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT main) endif() -# Add packaging +# Add IFW packaging include(CPack) include(CPackIFW) cpack_ifw_configure_component(main DISPLAY_NAME "main program" SORTING_PRIORITY 2 FORCED_INSTALLATION @@ -332,3 +336,4 @@ cpack_ifw_configure_component(main DISPLAY_NAME "main program" SORTING_PRIORITY USER_INTERFACES "${CMAKE_SOURCE_DIR}/.github/pathcheckboxform.ui" "${CMAKE_SOURCE_DIR}/.github/filecheckboxform.ui" "${CMAKE_SOURCE_DIR}/.github/iconcheckboxform.ui") cpack_ifw_configure_component(extra DISPLAY_NAME "extra utilities" SORTING_PRIORITY 1 DEFAULT FALSE) cpack_ifw_configure_component(qtifw VIRTUAL FORCED_INSTALLATION) +cpack_ifw_configure_component(redist VIRTUAL FORCED_INSTALLATION) diff --git a/cmake/CPackOptions.cmake b/cmake/CPackOptions.cmake new file mode 100644 index 00000000..c013c42e --- /dev/null +++ b/cmake/CPackOptions.cmake @@ -0,0 +1,6 @@ +set(CPACK_ARCHIVE_COMPONENT_INSTALL ON) + +if("${CPACK_GENERATOR}" MATCHES "TGZ") + set(CPACK_COMPONENTS_ALL_IN_ONE_PACKAGE ON) + set(CPACK_COMPONENTS_ALL main extra redist) +endif() diff --git a/src/corrections/gdisp.F90 b/src/corrections/gdisp.F90 index d498e804..98039a30 100644 --- a/src/corrections/gdisp.F90 +++ b/src/corrections/gdisp.F90 @@ -20,8 +20,8 @@ subroutine gdisp(r0ab, rs6, alp6, c6ab, s6, s8, mxc, r2r4, rcov, rs8, alp8, dxyz ! based on material provided by Stefan Grimme, University of Muenster, Germany ! v3.1 of the DFTD3 library ! - use common_arrays_C, only: nat, Vab - use molkst_C, only : numat + use common_arrays_C, only: nat, cell_ijk, Vab + use molkst_C, only : numat, l123, l1u, l2u, l3u implicit none double precision, parameter :: k1 = 16.d0 integer, parameter :: max_elem = 94, maxc = 5 ! maximum coordination number references per element @@ -36,7 +36,7 @@ subroutine gdisp(r0ab, rs6, alp6, c6ab, s6, s8, mxc, r2r4, rcov, rs8, alp8, dxyz ! ! Local variables ! - integer :: i, j, linij + integer :: i, j, linij, iii, jjj, i_cell, j_cell, kkkk double precision :: R0, r2, damp6, damp8, c6, tmp1, tmp2, r, dc6_rest, rij(3), dc6iji, dc6ijj, r6, r7, t6, t8, & rcovij, expterm, dcn,x1, r42, r8, r9 double precision, allocatable :: drij(:), dc6i(:) @@ -107,8 +107,13 @@ subroutine gdisp(r0ab, rs6, alp6, c6ab, s6, s8, mxc, r2r4, rcov, rs8, alp8, dxyz dcn = 0.d0 end if x1 = drij(linij) + dcn*(dc6i(i) + dc6i(j)) - dxyz_temp(:,i) = dxyz_temp(:,i) + x1*rij/r - dxyz_temp(:,j) = dxyz_temp(:,j) - x1*rij/r + iii = l123*(i - 1) + jjj = l123*(j - 1) + kkkk = (l3u - cell_ijk(3)) + (2*l3u + 1)*(l2u - cell_ijk(2) + (2*l2u + 1)*(l1u - cell_ijk(1))) + 1 + i_cell = iii + kkkk + j_cell = jjj + kkkk + dxyz_temp(:,i_cell) = dxyz_temp(:,i_cell) + x1*rij/r + dxyz_temp(:,j_cell) = dxyz_temp(:,j_cell) - x1*rij/r end do end do return diff --git a/src/input/wrtkey.F90 b/src/input/wrtkey.F90 index 172aa0ae..c37ffcc2 100644 --- a/src/input/wrtkey.F90 +++ b/src/input/wrtkey.F90 @@ -35,7 +35,7 @@ subroutine wrtkey ! ! Do not tidy up allkey earlier in the job, instead fill allkey here from keywrd, ! and do all the tidying up at this one point. The old style of tidying up allkey -! as the job progressed was very error-prone and hadr to debug. +! as the job progressed was very error-prone and hard to debug. ! allkey = trim(keywrd) j = 1 @@ -59,6 +59,9 @@ subroutine wrtkey do i = index(allkey, "(") if (i == 0) exit + if (i > 6) then + if (allkey(i-6:i) == "OUTPUT(") exit + end if j = index(allkey(i + 1:), ')') + i allkey(i:j) = " " end do @@ -1462,8 +1465,7 @@ subroutine wrtcon (allkey) write (iw,'(" * STEP1 - FIRST STEP-SIZE IN GRID =", f7.2)') & reada (keywrd, Index (keywrd, "STEP1")+6) if (index(keywrd, " POINT1") == 0) then - write (iw,'("*",/," * - **** KEYWORD POINT1 MISSING ****",/,"*")') - call mopend("KEYWORD POINT1 MISSING") + call l_control("POINT1=11", len_trim("POINT1=11"), 1) end if i = 2 end if @@ -1471,8 +1473,7 @@ subroutine wrtcon (allkey) write (iw,'(" * STEP2 - SECOND STEP-SIZE IN GRID =", f7.2)') & reada (keywrd, Index (keywrd, "STEP2")+6) if (index(keywrd, " POINT2") == 0) then - write (iw,'("*",/," * - **** KEYWORD POINT2 MISSING ****",/,"*")') - call mopend("KEYWORD POINT2 MISSING") + call l_control("POINT2=11", len_trim("POINT2=11"), 1) end if end if if (myword(allkey, " STEP=")) then diff --git a/src/reactions/big_swap.F90 b/src/reactions/big_swap.F90 index f5298b3a..836edfe2 100644 --- a/src/reactions/big_swap.F90 +++ b/src/reactions/big_swap.F90 @@ -870,7 +870,7 @@ subroutine l_control(txt, nt, mode) end do store = " " if (mode == 1) then - i = index(keywrd, store(:mt + 2)) + i = index(keywrd, store(:mt + 50)) keywrd = keywrd(:i)//line(:mt)//trim(keywrd(i + mt + 1:)) end if if (local_txt == " ") exit diff --git a/src/reactions/grid.F90 b/src/reactions/grid.F90 index 3bb9bbc4..f2f825bb 100644 --- a/src/reactions/grid.F90 +++ b/src/reactions/grid.F90 @@ -21,8 +21,10 @@ subroutine grid use chanel_C, only : iw0, iw, iarc, ires, iump, archive_fn, ump_fn, & restart_fn ! - use common_arrays_C, only : geo, xparam, geoa, & + use common_arrays_C, only : geo, xparam, geoa, labels, coord, & na, nb, nc, pa, pb, p +! + use elemts_C, only : elemnt ! use molkst_C, only : nvar, keywrd, tleft, line, norbs, & natoms, moperr, uhf, numat, mpack, gui @@ -359,6 +361,16 @@ subroutine grid write (iw, "(/' FIRST VARIABLE ', 'SECOND VARIABLE FUNCTION')") write (iw, "(' :',F16.5,F16.5,F16.6)") geo(lpara1, latom1)*c1, geo(lpara2, latom2)*c2, escf call geout (iw) + if (index(keywrd, " PRTXYZ") /= 0) then + write (iw, '(29X,''CARTESIAN COORDINATES '',/)') + call gmetry(geo, coord) + l = 0 + do i = 1, natoms + if (labels(i) == 99 .or. labels(i) == 107) cycle + l = l + 1 + write (iw, '(I4,3X,A2,3x, 3F16.9)') l, elemnt(labels(i)), (coord(k,l),k=1,3) + end do + end if if (gui) then if (use_p) then ij = 0 diff --git a/src/reactions/pathk.F90 b/src/reactions/pathk.F90 index 56c7f6f1..a1482bbf 100644 --- a/src/reactions/pathk.F90 +++ b/src/reactions/pathk.F90 @@ -202,6 +202,15 @@ subroutine pathk() end if call to_screen("To_file: Reaction path") call geout (iw) + if (index(keywrd, " PRTXYZ") /= 0) then + write (iw, '(29X,''CARTESIAN COORDINATES '',/)') + l = 0 + do i = 1, natoms + if (labels(i) == 99 .or. labels(i) == 107) cycle + l = l + 1 + write (iw, '(I4,3X,A2,3x, 3F16.9)') l, elemnt(labels(i)), (coord(k,l),k=1,3) + end do + end if if (index(keywrd, " PDBOUT") /= 0) then imodel = imodel + 1 write(line,'(F13.5)') escf diff --git a/src/run_mopac.F90 b/src/run_mopac.F90 index 7096df6e..9347a02c 100644 --- a/src/run_mopac.F90 +++ b/src/run_mopac.F90 @@ -1028,7 +1028,7 @@ subroutine run_mopac write (iw, '(3/,'' TOTAL JOB TIME: '',F16.2,'' SECONDS'')') tim write (iw, '(/,'' == MOPAC DONE =='')') call fdate (line) - write(0,'(//10x,a,/)')"MOPAC Job: """//trim(job_fn)//""" ended normally on "// & + write(*,'(//10x,a,/)')"MOPAC Job: """//trim(job_fn)//""" ended normally on "// & line(5:10)//", "//trim(line(21:))//", at"//line(11:16)//"." ! ! Delete files that are definitely not wanted diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 82952f7b..d6a39c70 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -62,3 +62,5 @@ set_tests_properties(salt PROPERTIES DEPENDS ionize) # uses Neutral.mop add_mopac_test(salt2 "SALT_2.mop") add_mopac_test(residues "SITE_Individual_residues.mop") set_tests_properties(residues PROPERTIES DEPENDS ionize) # uses IONIZE.arc +add_mopac_test(erratic-1 "erratic1.mop") +add_mopac_test(erratic-2 "erratic2.mop") diff --git a/tests/erratic1.mop b/tests/erratic1.mop new file mode 100644 index 00000000..809e5757 --- /dev/null +++ b/tests/erratic1.mop @@ -0,0 +1,34 @@ +EF PM7 PRECISE T=48H ENPART DISP +Crashed at "Geometry optimization using EF" on a Linux machine + +C -2.40330 1 -2.80250 1 0.06670 1 +C -1.97490 1 -1.37110 1 0.25670 1 +O -2.32280 1 -0.70200 1 1.25220 1 +O -1.16670 1 -0.71900 1 -0.67070 1 +C -0.75930 1 0.63730 1 -0.49020 1 +C -1.36230 1 1.43290 1 -1.60520 1 +C -1.10870 1 2.86320 1 -1.61960 1 +O -0.48520 1 3.45080 1 -0.72520 1 +O -1.59210 1 3.60080 1 -2.69170 1 +C 0.72090 1 0.77160 1 -0.47290 1 +N 1.39920 1 0.03370 1 0.56020 1 +C 1.62120 1 -1.32420 1 0.09310 1 +C 2.73740 1 0.62590 1 0.71830 1 +C 0.77940 1 0.05150 1 1.84150 1 +H -2.79340 1 -2.88280 1 -0.95970 1 +H -1.58970 1 -3.48610 1 0.29570 1 +H -3.24050 1 -2.97730 1 0.78380 1 +H -1.18460 1 0.98460 1 0.46390 1 +H -1.13850 1 0.96550 1 -2.61500 1 +H -2.48330 1 1.28380 1 -1.48680 1 +H 1.14260 1 0.42590 1 -1.45970 1 +H 1.00880 1 1.82810 1 -0.38450 1 +H 1.39810 1 -2.05510 1 0.87880 1 +H 1.01070 1 -1.53930 1 -0.82450 1 +H 2.67980 1 -1.49590 1 -0.23160 1 +H 3.42440 1 -0.14000 1 1.10820 1 +H 3.08560 1 1.07720 1 -0.24810 1 +H 2.62480 1 1.42070 1 1.47130 1 +H 0.10570 1 0.89260 1 2.03730 1 +H 0.30170 1 -0.95410 1 2.00550 1 +H 1.56480 1 0.10310 1 2.65230 1 diff --git a/tests/erratic1.out b/tests/erratic1.out new file mode 100644 index 00000000..f1f81486 --- /dev/null +++ b/tests/erratic1.out @@ -0,0 +1,644 @@ + ******************************************************************************* + ** ** + ** MOPAC v22.0.4 ** + ** ** + ******************************************************************************* + ** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 ** + ** Visit the DOI location for information on how to cite this program. ** + ******************************************************************************* + + PM7 CALCULATION RESULTS + + ******************************************************************************* + * CALCULATION DONE: Mon Nov 7 10:36:55 2022 * + * PM7 - The PM7 Hamiltonian to be used + * PRECISE - TIGHTER CRITERIA TO BE USED + * EF - USE EF ROUTINE FOR MINIMUM SEARCH + * T= - A TIME OF 48.0 HOURS REQUESTED + * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED + * ENPART - ENERGY TO BE PARTITIONED INTO COMPONENTS + * DISP - PRINT DISPERSION AND HYDROGEN BOND ENERGIES + ******************************************************************************* +EF PM7 PRECISE T=48H ENPART DISP + Crashed at "Geometry optimization using EF" on a Linux machine + + ATOM CHEMICAL X Y Z + NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) + + 1 C -2.40330000 * -2.80250000 * 0.06670000 * + 2 C -1.97490000 * -1.37110000 * 0.25670000 * + 3 O -2.32280000 * -0.70200000 * 1.25220000 * + 4 O -1.16670000 * -0.71900000 * -0.67070000 * + 5 C -0.75930000 * 0.63730000 * -0.49020000 * + 6 C -1.36230000 * 1.43290000 * -1.60520000 * + 7 C -1.10870000 * 2.86320000 * -1.61960000 * + 8 O -0.48520000 * 3.45080000 * -0.72520000 * + 9 O -1.59210000 * 3.60080000 * -2.69170000 * + 10 C 0.72090000 * 0.77160000 * -0.47290000 * + 11 N 1.39920000 * 0.03370000 * 0.56020000 * + 12 C 1.62120000 * -1.32420000 * 0.09310000 * + 13 C 2.73740000 * 0.62590000 * 0.71830000 * + 14 C 0.77940000 * 0.05150000 * 1.84150000 * + 15 H -2.79340000 * -2.88280000 * -0.95970000 * + 16 H -1.58970000 * -3.48610000 * 0.29570000 * + 17 H -3.24050000 * -2.97730000 * 0.78380000 * + 18 H -1.18460000 * 0.98460000 * 0.46390000 * + 19 H -1.13850000 * 0.96550000 * -2.61500000 * + 20 H -2.48330000 * 1.28380000 * -1.48680000 * + 21 H 1.14260000 * 0.42590000 * -1.45970000 * + 22 H 1.00880000 * 1.82810000 * -0.38450000 * + 23 H 1.39810000 * -2.05510000 * 0.87880000 * + 24 H 1.01070000 * -1.53930000 * -0.82450000 * + 25 H 2.67980000 * -1.49590000 * -0.23160000 * + 26 H 3.42440000 * -0.14000000 * 1.10820000 * + 27 H 3.08560000 * 1.07720000 * -0.24810000 * + 28 H 2.62480000 * 1.42070000 * 1.47130000 * + 29 H 0.10570000 * 0.89260000 * 2.03730000 * + 30 H 0.30170000 * -0.95410000 * 2.00550000 * + 31 H 1.56480000 * 0.10310000 * 2.65230000 * + + + + CARTESIAN COORDINATES + + NO. ATOM X Y Z + + 1 C -2.4033 -2.8025 0.0667 + 2 C -1.9749 -1.3711 0.2567 + 3 O -2.3228 -0.7020 1.2522 + 4 O -1.1667 -0.7190 -0.6707 + 5 C -0.7593 0.6373 -0.4902 + 6 C -1.3623 1.4329 -1.6052 + 7 C -1.1087 2.8632 -1.6196 + 8 O -0.4852 3.4508 -0.7252 + 9 O -1.5921 3.6008 -2.6917 + 10 C 0.7209 0.7716 -0.4729 + 11 N 1.3992 0.0337 0.5602 + 12 C 1.6212 -1.3242 0.0931 + 13 C 2.7374 0.6259 0.7183 + 14 C 0.7794 0.0515 1.8415 + 15 H -2.7934 -2.8828 -0.9597 + 16 H -1.5897 -3.4861 0.2957 + 17 H -3.2405 -2.9773 0.7838 + 18 H -1.1846 0.9846 0.4639 + 19 H -1.1385 0.9655 -2.6150 + 20 H -2.4833 1.2838 -1.4868 + 21 H 1.1426 0.4259 -1.4597 + 22 H 1.0088 1.8281 -0.3845 + 23 H 1.3981 -2.0551 0.8788 + 24 H 1.0107 -1.5393 -0.8245 + 25 H 2.6798 -1.4959 -0.2316 + 26 H 3.4244 -0.1400 1.1082 + 27 H 3.0856 1.0772 -0.2481 + 28 H 2.6248 1.4207 1.4713 + 29 H 0.1057 0.8926 2.0373 + 30 H 0.3017 -0.9541 2.0055 + 31 H 1.5648 0.1031 2.6523 + + General Reference for PM7: + "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the + NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) + https://link.springer.com/article/10.1007/s00894-012-1667-x + + Empirical Formula: C9 H17 N O4 = 31 atoms + + + + MOLECULAR POINT GROUP : C1 + + + RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 41 + + + Geometry optimization using EF + + DIAGONAL MATRIX USED AS START HESSIAN + + CYCLE: 1 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 354.601 HEAT: -94.48542 + CYCLE: 2 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 232.146 HEAT: -124.3994 + CYCLE: 3 TIME: 0.043 TIME LEFT: 2.00D GRAD.: 121.909 HEAT: -132.6271 + CYCLE: 4 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 122.096 HEAT: -135.8004 + CYCLE: 5 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 128.421 HEAT: -138.8479 + CYCLE: 6 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 144.896 HEAT: -139.8052 + CYCLE: 7 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 64.991 HEAT: -143.5426 + CYCLE: 8 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 48.711 HEAT: -145.1122 + CYCLE: 9 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 73.386 HEAT: -145.7089 + CYCLE: 10 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 71.629 HEAT: -146.6014 + CYCLE: 11 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 72.438 HEAT: -147.3311 + CYCLE: 12 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 66.067 HEAT: -147.6420 + CYCLE: 13 TIME: 0.051 TIME LEFT: 2.00D GRAD.: 47.183 HEAT: -148.5819 + CYCLE: 14 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 45.435 HEAT: -148.7225 + CYCLE: 15 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 46.208 HEAT: -149.1553 + CYCLE: 16 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 33.988 HEAT: -149.5368 + CYCLE: 17 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 41.469 HEAT: -149.8409 + CYCLE: 18 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 38.458 HEAT: -150.0962 + CYCLE: 19 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 35.971 HEAT: -150.5273 + CYCLE: 20 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 32.163 HEAT: -150.6635 + CYCLE: 21 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 36.569 HEAT: -150.8139 + CYCLE: 22 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 17.637 HEAT: -151.1456 + CYCLE: 23 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 25.008 HEAT: -151.1608 + CYCLE: 24 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 18.113 HEAT: -151.3453 + CYCLE: 25 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 24.251 HEAT: -151.4516 + CYCLE: 26 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 11.245 HEAT: -151.6899 + CYCLE: 27 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 16.602 HEAT: -151.8697 + CYCLE: 28 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 19.478 HEAT: -152.0955 + CYCLE: 29 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 26.012 HEAT: -152.2187 + CYCLE: 30 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 18.861 HEAT: -152.4855 + CYCLE: 31 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 16.342 HEAT: -152.6761 + CYCLE: 32 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 12.112 HEAT: -152.8705 + CYCLE: 33 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 14.676 HEAT: -153.1360 + CYCLE: 34 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 17.205 HEAT: -153.4132 + CYCLE: 35 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 15.803 HEAT: -153.8316 + CYCLE: 36 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 12.859 HEAT: -154.1832 + CYCLE: 37 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 17.908 HEAT: -154.5417 + CYCLE: 38 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 18.712 HEAT: -154.7271 + CYCLE: 39 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 20.689 HEAT: -154.9560 + CYCLE: 40 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 12.197 HEAT: -155.1805 + CYCLE: 41 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 8.335 HEAT: -155.3605 + CYCLE: 42 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 10.621 HEAT: -155.6308 + CYCLE: 43 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 14.410 HEAT: -155.7913 + CYCLE: 44 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 12.785 HEAT: -155.9125 + CYCLE: 45 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 13.377 HEAT: -156.1285 + CYCLE: 46 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 12.227 HEAT: -156.3277 + CYCLE: 47 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 13.221 HEAT: -156.5418 + CYCLE: 48 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 14.507 HEAT: -156.8118 + CYCLE: 49 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 19.519 HEAT: -157.3221 + CYCLE: 50 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 45.384 HEAT: -159.3967 + CYCLE: 51 TIME: 0.098 TIME LEFT: 2.00D GRAD.: 59.238 HEAT: -160.3698 + CYCLE: 52 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 22.161 HEAT: -161.6476 + CYCLE: 53 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 21.365 HEAT: -162.7313 + CYCLE: 54 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 33.337 HEAT: -163.6296 + CYCLE: 55 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 35.978 HEAT: -163.8751 + CYCLE: 56 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 28.204 HEAT: -164.4651 + CYCLE: 57 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 30.908 HEAT: -164.6682 + CYCLE: 58 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 12.163 HEAT: -165.0567 + CYCLE: 59 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 19.369 HEAT: -165.1277 + CYCLE: 60 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 10.190 HEAT: -165.3854 + CYCLE: 61 TIME: 0.043 TIME LEFT: 2.00D GRAD.: 9.759 HEAT: -165.5455 + CYCLE: 62 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 9.591 HEAT: -165.6981 + CYCLE: 63 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 8.074 HEAT: -165.8307 + CYCLE: 64 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 7.261 HEAT: -165.9185 + CYCLE: 65 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.342 HEAT: -165.9822 + CYCLE: 66 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.891 HEAT: -166.0707 + CYCLE: 67 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.541 HEAT: -166.1687 + CYCLE: 68 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.333 HEAT: -166.2586 + CYCLE: 69 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.793 HEAT: -166.3430 + CYCLE: 70 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 7.415 HEAT: -166.4370 + CYCLE: 71 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 6.998 HEAT: -166.5399 + CYCLE: 72 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 7.454 HEAT: -166.6332 + CYCLE: 73 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.277 HEAT: -166.6941 + CYCLE: 74 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 6.064 HEAT: -166.7431 + CYCLE: 75 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 5.436 HEAT: -166.7948 + CYCLE: 76 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 5.567 HEAT: -166.8848 + CYCLE: 77 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 6.199 HEAT: -166.9639 + CYCLE: 78 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 6.891 HEAT: -167.0621 + CYCLE: 79 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 6.886 HEAT: -167.1297 + CYCLE: 80 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 7.319 HEAT: -167.1935 + CYCLE: 81 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 5.686 HEAT: -167.2688 + CYCLE: 82 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 4.736 HEAT: -167.3480 + CYCLE: 83 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 4.166 HEAT: -167.4027 + CYCLE: 84 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 3.764 HEAT: -167.4399 + CYCLE: 85 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 3.655 HEAT: -167.4666 + CYCLE: 86 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 3.617 HEAT: -167.4841 + CYCLE: 87 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 3.562 HEAT: -167.5004 + CYCLE: 88 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 4.195 HEAT: -167.5161 + CYCLE: 89 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 2.754 HEAT: -167.5320 + CYCLE: 90 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 2.288 HEAT: -167.5458 + CYCLE: 91 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 2.240 HEAT: -167.5543 + CYCLE: 92 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 2.327 HEAT: -167.5640 + CYCLE: 93 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 2.127 HEAT: -167.5726 + CYCLE: 94 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 2.053 HEAT: -167.5809 + CYCLE: 95 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 1.817 HEAT: -167.5871 + CYCLE: 96 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 1.626 HEAT: -167.5926 + CYCLE: 97 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 1.600 HEAT: -167.5965 + CYCLE: 98 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 1.651 HEAT: -167.6006 + CYCLE: 99 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 1.803 HEAT: -167.6050 + CYCLE: 100 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 1.489 HEAT: -167.6092 + CYCLE: 101 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.993 HEAT: -167.6124 + CYCLE: 102 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.741 HEAT: -167.6136 + CYCLE: 103 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.716 HEAT: -167.6154 + CYCLE: 104 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.769 HEAT: -167.6164 + CYCLE: 105 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.820 HEAT: -167.6182 + CYCLE: 106 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.874 HEAT: -167.6191 + CYCLE: 107 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.930 HEAT: -167.6206 + CYCLE: 108 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 1.063 HEAT: -167.6224 + CYCLE: 109 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 1.046 HEAT: -167.6242 + CYCLE: 110 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.935 HEAT: -167.6261 + CYCLE: 111 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.869 HEAT: -167.6276 + CYCLE: 112 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.883 HEAT: -167.6294 + CYCLE: 113 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 0.996 HEAT: -167.6313 + CYCLE: 114 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 1.201 HEAT: -167.6337 + CYCLE: 115 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.270 HEAT: -167.6362 + CYCLE: 116 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 1.116 HEAT: -167.6390 + CYCLE: 117 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.980 HEAT: -167.6407 + CYCLE: 118 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 1.279 HEAT: -167.6429 + CYCLE: 119 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.728 HEAT: -167.6442 + CYCLE: 120 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.416 HEAT: -167.6449 + CYCLE: 121 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.392 HEAT: -167.6454 + CYCLE: 122 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.525 HEAT: -167.6459 + CYCLE: 123 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.436 HEAT: -167.6462 + CYCLE: 124 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.389 HEAT: -167.6469 + CYCLE: 125 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.479 HEAT: -167.6474 + CYCLE: 126 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 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-167.6584 + CYCLE: 155 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 0.170 HEAT: -167.6585 + CYCLE: 156 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 0.174 HEAT: -167.6586 + CYCLE: 157 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 0.237 HEAT: -167.6587 + CYCLE: 158 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 0.277 HEAT: -167.6588 + CYCLE: 159 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.317 HEAT: -167.6590 + CYCLE: 160 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.276 HEAT: -167.6591 + CYCLE: 161 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.281 HEAT: -167.6593 + CYCLE: 162 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.201 HEAT: -167.6594 + CYCLE: 163 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.182 HEAT: -167.6595 + CYCLE: 164 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.107 HEAT: -167.6595 + CYCLE: 165 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.091 HEAT: -167.6595 + CYCLE: 166 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.077 HEAT: -167.6595 + CYCLE: 167 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.106 HEAT: -167.6595 + CYCLE: 168 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.105 HEAT: 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-167.6760 + CYCLE: 225 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.486 HEAT: -167.6755 + CYCLE: 226 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.144 HEAT: -167.6761 + CYCLE: 227 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.514 HEAT: -167.6759 + CYCLE: 228 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.196 HEAT: -167.6762 + CYCLE: 229 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.312 HEAT: -167.6758 + CYCLE: 230 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.178 HEAT: -167.6762 + CYCLE: 231 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 1.369 HEAT: -167.6742 + CYCLE: 232 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.140 HEAT: -167.6763 + CYCLE: 233 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.149 HEAT: -167.6763 + CYCLE: 234 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 3.402 HEAT: -167.6695 + CYCLE: 235 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.179 HEAT: -167.6766 + CYCLE: 236 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 0.233 HEAT: -167.6768 + CYCLE: 237 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.551 HEAT: -167.6765 + CYCLE: 238 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 0.369 HEAT: -167.6775 + CYCLE: 239 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.263 HEAT: -167.6777 + CYCLE: 240 TIME: 0.039 TIME LEFT: 2.00D GRAD.: 2.162 HEAT: -167.6707 + CYCLE: 241 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.337 HEAT: -167.6781 + CYCLE: 242 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.220 HEAT: -167.6782 + CYCLE: 243 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.134 HEAT: -167.6783 + CYCLE: 244 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.277 HEAT: -167.6783 + CYCLE: 245 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.379 HEAT: -167.6783 + CYCLE: 246 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.683 HEAT: -167.6779 + CYCLE: 247 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.150 HEAT: -167.6783 + CYCLE: 248 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.050 HEAT: -167.6784 + CYCLE: 249 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 1.903 HEAT: -167.6755 + CYCLE: 250 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.064 HEAT: -167.6785 + CYCLE: 251 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.091 HEAT: -167.6785 + CYCLE: 252 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.471 HEAT: -167.6784 + CYCLE: 253 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 0.119 HEAT: -167.6785 + CYCLE: 254 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.233 HEAT: -167.6783 + CYCLE: 255 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 0.045 HEAT: -167.6785 + + GRADIENT = 0.04548 IS LESS THAN CUTOFF = 0.05000 + + + + ------------------------------------------------------------------------------- + EF PM7 PRECISE T=48H ENPART DISP + Crashed at "Geometry optimization using EF" on a Linux machine + + + + GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). + SCF FIELD WAS ACHIEVED + + + PM7 CALCULATION + MOPAC v22.0.4 MacOS + Mon Nov 7 10:37:00 2022 + + + + + FINAL HEAT OF FORMATION = -167.67849 KCAL/MOL = -701.56682 KJ/MOL + + TOTAL ENERGY = -62312.35849 KCAL/MOL = ELECTRONIC ENERGY + CORE-CORE REPULSION + ENERGY OF ATOMS = 62151.58919 KCAL/MOL + SUM = -160.76930 KCAL/MOL + DISPERSION ENERGY = -5.57843 KCAL/MOL + H-BOND ENERGY = -1.33076 KCAL/MOL + SUM = -167.67849 KCAL/MOL = FINAL HEAT OF FORMATION + + No. OF HYDROGEN BONDS = 1 (H-bond Energy < -1.0 Kcal/mol) + + + TOTAL ENERGY = -2702.11961 EV + ELECTRONIC ENERGY = -16548.01905 EV + CORE-CORE REPULSION = 13845.89944 EV + COSMO AREA = 230.29 SQUARE ANGSTROMS + COSMO VOLUME = 254.73 CUBIC ANGSTROMS + + GRADIENT NORM = 0.04548 = 0.00817 PER ATOM + IONIZATION POTENTIAL = 8.208764 EV + HOMO LUMO ENERGIES (EV) = -8.209 0.876 + NO. OF FILLED LEVELS = 41 + MOLECULAR WEIGHT = 203.2376 POINT GROUP: C1 + + MOLECULAR DIMENSIONS (Angstroms) + + Atom Atom Distance + H 26 H 17 7.89269 + H 23 O 9 7.23145 + H 31 H 19 3.85451 + + + SCF CALCULATIONS = 274 + + WALL-CLOCK TIME = 5.055 SECONDS + COMPUTATION TIME = 37.769 SECONDS + + + + + ATOM CHEMICAL X Y Z + NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) + + 1 C -2.60376657 * -2.77277753 * -0.41133099 * + 2 C -1.87297197 * -1.57879337 * 0.11520018 * + 3 O -1.57074046 * -1.40249731 * 1.27808517 * + 4 O -1.59229687 * -0.71978955 * -0.85819468 * + 5 C -0.89284881 * 0.54395921 * -0.52256817 * + 6 C -1.40311806 * 1.43237831 * -1.67660638 * + 7 C -1.01878860 * 2.87521009 * -1.49171382 * + 8 O 0.25750982 * 3.12226931 * -1.12243648 * + 9 O -1.75256122 * 3.81186879 * -1.67080063 * + 10 C 0.54065551 * 0.35927977 * -0.54738855 * + 11 N 1.34297342 * 0.10802308 * 0.61179722 * + 12 C 1.57967568 * -1.37266093 * 0.80514567 * + 13 C 2.69104184 * 0.76778008 * 0.41994662 * + 14 C 0.74119998 * 0.65713067 * 1.87508764 * + 15 H -2.51233194 * -2.86804360 * -1.50361508 * + 16 H -2.22720325 * -3.69602238 * 0.05153608 * + 17 H -3.67612724 * -2.69811877 * -0.17121587 * + 18 H -1.32138167 * 0.87855753 * 0.44804695 * + 19 H -1.00767196 * 1.05934780 * -2.64460947 * + 20 H -2.50783735 * 1.34335533 * -1.76183399 * + 21 H 0.98990523 * 0.09320588 * -1.48595904 * + 22 H 0.78389428 * 2.28063197 * -0.92543555 * + 23 H 2.26243142 * -1.57405645 * 1.63900388 * + 24 H 0.61628787 * -1.87823403 * 1.01194191 * + 25 H 1.98345201 * -1.81722855 * -0.11691103 * + 26 H 3.35705612 * 0.57963866 * 1.27282456 * + 27 H 3.17530424 * 0.39342111 * -0.49677775 * + 28 H 2.56562024 * 1.85887675 * 0.30125496 * + 29 H 0.50099036 * 1.72788957 * 1.75660617 * + 30 H -0.20593632 * 0.12505278 * 2.11644970 * + 31 H 1.41882384 * 0.53475177 * 2.73085401 * + + CARTESIAN COORDINATES + + 1 C -2.603766572 -2.772777530 -0.411330990 + 2 C -1.872971974 -1.578793369 0.115200176 + 3 O -1.570740457 -1.402497306 1.278085170 + 4 O -1.592296872 -0.719789551 -0.858194681 + 5 C -0.892848810 0.543959211 -0.522568169 + 6 C -1.403118059 1.432378309 -1.676606385 + 7 C -1.018788602 2.875210086 -1.491713817 + 8 O 0.257509816 3.122269309 -1.122436478 + 9 O -1.752561221 3.811868789 -1.670800630 + 10 C 0.540655505 0.359279769 -0.547388554 + 11 N 1.342973416 0.108023078 0.611797223 + 12 C 1.579675682 -1.372660930 0.805145673 + 13 C 2.691041843 0.767780081 0.419946620 + 14 C 0.741199979 0.657130669 1.875087639 + 15 H -2.512331939 -2.868043604 -1.503615084 + 16 H -2.227203252 -3.696022377 0.051536084 + 17 H -3.676127237 -2.698118773 -0.171215870 + 18 H -1.321381669 0.878557527 0.448046948 + 19 H -1.007671955 1.059347796 -2.644609474 + 20 H -2.507837347 1.343355326 -1.761833989 + 21 H 0.989905229 0.093205879 -1.485959041 + 22 H 0.783894284 2.280631970 -0.925435546 + 23 H 2.262431425 -1.574056450 1.639003884 + 24 H 0.616287869 -1.878234035 1.011941907 + 25 H 1.983452011 -1.817228553 -0.116911035 + 26 H 3.357056118 0.579638658 1.272824565 + 27 H 3.175304240 0.393421114 -0.496777748 + 28 H 2.565620235 1.858876753 0.301254960 + 29 H 0.500990361 1.727889565 1.756606168 + 30 H -0.205936317 0.125052779 2.116449696 + 31 H 1.418823840 0.534751773 2.730854009 + + + Empirical Formula: C9 H17 N O4 = 31 atoms + + + + MOLECULAR POINT GROUP : C1 + + + EIGENVALUES + -37.75802 -30.87062 -30.66999 -29.66846 -29.29648 -27.58721 -26.05047 -25.77659 + -25.61624 -24.55724 -22.91290 -20.79724 -19.85269 -19.56964 -17.92031 -17.56361 + -17.43262 -17.12318 -16.24344 -15.90795 -15.67386 -15.07800 -14.98358 -14.78606 + -14.49156 -14.12666 -13.84947 -13.80008 -13.75399 -13.63082 -13.58498 -13.10485 + -12.96890 -12.82516 -12.34480 -11.85920 -11.23275 -11.02074 -10.81301 -10.18398 + -8.20876 0.87610 1.35758 1.60494 1.89118 2.80006 2.88239 3.05277 + 3.62553 3.73847 4.00074 4.13329 4.46879 4.48024 4.58777 4.65381 + 4.78673 4.84198 5.01164 5.11992 5.13945 5.19210 5.28241 5.52387 + 5.54996 5.71257 5.81029 5.82863 5.90551 6.29807 6.39598 6.58365 + 7.24976 + + + NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS + + ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop + 1 C -0.516685 4.5167 1.06167 3.45502 + 2 C 0.664068 3.3359 1.10438 2.23155 + 3 O -0.614462 6.6145 1.87681 4.73765 + 4 O -0.479741 6.4797 1.86758 4.61216 + 5 C 0.247391 3.7526 1.07827 2.67434 + 6 C -0.433722 4.4337 1.07966 3.35406 + 7 C 0.654601 3.3454 1.10354 2.24186 + 8 O -0.583424 6.5834 1.84051 4.74291 + 9 O -0.476679 6.4767 1.87734 4.59934 + 10 C -0.754665 4.7547 1.04344 3.71123 + 11 N 0.221509 4.7785 1.47077 3.30772 + 12 C -0.372173 4.3722 1.08450 3.28768 + 13 C -0.342360 4.3424 1.08163 3.26073 + 14 C -0.360941 4.3609 1.08061 3.28033 + 15 H 0.182587 0.8174 0.81741 + 16 H 0.177592 0.8224 0.82241 + 17 H 0.185278 0.8147 0.81472 + 18 H 0.126457 0.8735 0.87354 + 19 H 0.187507 0.8125 0.81249 + 20 H 0.189871 0.8101 0.81013 + 21 H 0.168899 0.8311 0.83110 + 22 H 0.376920 0.6231 0.62308 + 23 H 0.148670 0.8513 0.85133 + 24 H 0.195546 0.8045 0.80445 + 25 H 0.166295 0.8337 0.83371 + 26 H 0.151229 0.8488 0.84877 + 27 H 0.169035 0.8310 0.83097 + 28 H 0.177912 0.8221 0.82209 + 29 H 0.179636 0.8204 0.82036 + 30 H 0.209968 0.7900 0.79003 + 31 H 0.153884 0.8461 0.84612 + DIPOLE X Y Z TOTAL + POINT-CHG. 4.789 -5.417 2.451 7.634 + HYBRID 0.313 -0.695 0.193 0.786 + SUM 5.102 -6.111 2.644 8.388 + + + ATOMIC ORBITAL ELECTRON POPULATIONS + + Atom s px py pz + 1 C 1.06167 1.16502 1.10085 1.18914 + 2 C 1.10438 0.68635 0.78333 0.76188 + 3 O 1.87681 1.61195 1.80479 1.32091 + 4 O 1.86758 1.71146 1.41849 1.48221 + 5 C 1.07827 0.91572 0.75425 1.00436 + 6 C 1.07966 1.18446 1.03636 1.13324 + 7 C 1.10354 0.73324 0.83933 0.66929 + 8 O 1.84051 1.38434 1.54098 1.81759 + 9 O 1.87734 1.57592 1.50774 1.51569 + 10 C 1.04344 1.02518 1.74704 0.93900 + 11 N 1.47077 1.10570 1.07907 1.12296 + 12 C 1.08450 1.20478 0.90759 1.17531 + 13 C 1.08163 0.93870 1.14352 1.17851 + 14 C 1.08061 1.16639 1.16762 0.94631 + 15 H 0.81741 + 16 H 0.82241 + 17 H 0.81472 + 18 H 0.87354 + 19 H 0.81249 + 20 H 0.81013 + 21 H 0.83110 + 22 H 0.62308 + 23 H 0.85133 + 24 H 0.80445 + 25 H 0.83371 + 26 H 0.84877 + 27 H 0.83097 + 28 H 0.82209 + 29 H 0.82036 + 30 H 0.79003 + 31 H 0.84612 + + For more detail of energy partitioning, add keyword 'LARGE' + + Total contribution from hydrogen bonds: -1.331 disp.: -5.578 Tot: -6.909 kcal/mol + + + + +*** SUMMARY OF ENERGY PARTITION *** + --------------------------------------- + ONE-CENTER TERMS + + ELECTRON-NUCLEAR (ONE-ELECTRON) -4054.5224 EV + ELECTRON-ELECTRON (TWO-ELECTRON) 1748.4510 EV + + TOTAL OF ONE-CENTER TERMS -2306.0714 EV + --------------------------------------- + TWO-CENTER TERMS + + RESONANCE ENERGY -391.0962 EV + EXCHANGE ENERGY -162.9679 EV + + EXCHANGE + RESONANCE ENERGY: -554.0641 EV + + ELECTRON-ELECTRON REPULSION 13471.5437 EV + ELECTRON-NUCLEAR ATTRACTION -27159.4273 EV + NUCLEAR-NUCLEAR REPULSION 13845.8994 EV + + TOTAL ELECTROSTATIC INTERACTION 158.0158 EV + + GRAND TOTAL OF TWO-CENTER TERMS -396.0482 EV + --------------------------------------- + ETOT (EONE + ETWO) -2702.1196 EV + + + + ********************** + * * + * JOB ENDED NORMALLY * + * * + ********************** + + + + TOTAL JOB TIME: 5.06 SECONDS + + == MOPAC DONE == diff --git a/tests/erratic2.mop b/tests/erratic2.mop new file mode 100644 index 00000000..3520c3e8 --- /dev/null +++ b/tests/erratic2.mop @@ -0,0 +1,62 @@ +PM7 CHARGE=0 THREADS=1 +Fails to write "JOB ENDED NORMALLY" or "MOPAC DONE" in the out file on a Mac + +C 13.82600 0 17.56700 0 16.23200 0 +C 17.48600 0 16.95800 0 17.50400 0 +C 19.22600 0 16.57800 0 15.57800 0 +C 15.27000 0 17.83500 0 16.53200 0 +C 17.51100 0 18.47600 0 15.56800 0 +C 16.05500 0 18.24000 0 15.23400 0 +C 20.00600 0 15.43500 0 16.19000 0 +C 20.24300 0 14.19200 0 15.47300 0 +C 20.56300 0 15.54500 0 17.48900 0 +C 13.41100 0 17.09800 0 14.94500 0 +C 21.03500 0 13.12800 0 16.11400 0 +C 21.33400 0 11.81000 0 15.41000 0 +C 21.52500 0 13.39900 0 17.42600 0 +C 22.78500 0 11.63400 0 14.92700 0 +C 23.26000 0 12.61500 0 13.89100 0 +C 23.03400 0 12.40700 0 12.49800 0 +C 23.96600 0 13.82300 0 14.30700 0 +C 23.50600 0 13.39900 0 11.50500 0 +C 24.42300 0 14.78500 0 13.34600 0 +C 12.82700 0 17.77300 0 17.26900 0 +C 24.19800 0 14.58600 0 11.93500 0 +C 12.04400 0 16.83400 0 14.65900 0 +C 11.43300 0 17.50300 0 16.99900 0 +C 11.03300 0 17.03600 0 15.70100 0 +C 11.67800 0 16.35900 0 13.29300 0 +C 15.98600 0 16.59700 0 17.21900 0 +N 18.17600 0 17.28200 0 16.22900 0 +N 21.28600 0 14.57500 0 18.08600 0 +N 11.84700 0 17.44000 0 12.27200 0 +O 19.60200 0 16.88800 0 14.45000 0 +H 14.14645 1 16.94580 1 14.16889 1 +H 13.12185 1 18.11545 1 18.24991 1 +H 15.32397 1 18.67492 1 17.22462 1 +H 19.86202 1 14.05494 1 14.47177 1 +H 20.41329 1 16.44793 1 18.06233 1 +H 22.10412 1 12.65508 1 17.95289 1 +H 22.51126 1 11.52183 1 12.16693 1 +H 24.14251 1 13.99835 1 15.35795 1 +H 23.32952 1 13.22949 1 10.45309 1 +H 24.94303 1 15.66835 1 13.68611 1 +H 24.54973 1 15.30920 1 11.21412 1 +H 10.69302 1 17.65750 1 17.77034 1 +H 9.99134 1 16.84323 1 15.49081 1 +H 17.99203 1 16.11349 1 17.97180 1 +H 17.54107 1 17.79530 1 18.19969 1 +H 18.06165 1 18.69064 1 14.65213 1 +H 17.61888 1 19.34801 1 16.21302 1 +H 15.99542 1 17.45648 1 14.47859 1 +H 15.62792 1 19.14362 1 14.79905 1 +H 20.66995 1 11.70888 1 14.55157 1 +H 21.08914 1 10.98446 1 16.07830 1 +H 23.44053 1 11.68797 1 15.79617 1 +H 22.89287 1 10.62272 1 14.53485 1 +H 10.67535 1 15.93298 1 13.32897 1 +H 12.34112 1 15.53741 1 13.02213 1 +H 11.96741 1 17.00630 1 11.33445 1 +H 12.72604 1 17.96252 1 12.46137 1 +H 15.49143 1 16.33848 1 18.15531 1 +H 15.94555 1 15.71837 1 16.57520 1 diff --git a/tests/erratic2.out b/tests/erratic2.out new file mode 100644 index 00000000..ba3dc9f8 --- /dev/null +++ b/tests/erratic2.out @@ -0,0 +1,577 @@ + ******************************************************************************* + ** ** + ** MOPAC v22.0.4 ** + ** ** + ******************************************************************************* + ** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 ** + ** Visit the DOI location for information on how to cite this program. ** + ******************************************************************************* + + PM7 CALCULATION RESULTS + + ******************************************************************************* + * CALCULATION DONE: Mon Nov 7 10:40:39 2022 * + * PM7 - The PM7 Hamiltonian to be used + * + * + * + * CHARGE ON SYSTEM = 0 + * + * + * + * THREADS=1 - MULTI-THREADING NOT USED + * T= - A TIME OF 172800.0 SECONDS REQUESTED + * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED + ******************************************************************************* +PM7 CHARGE=0 THREADS=1 + Fails to write "JOB ENDED NORMALLY" or "MOPAC DONE" in the out file on a Mac + + ATOM CHEMICAL X Y Z + NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) + + 1 C 13.82600000 17.56700000 16.23200000 + 2 C 17.48600000 16.95800000 17.50400000 + 3 C 19.22600000 16.57800000 15.57800000 + 4 C 15.27000000 17.83500000 16.53200000 + 5 C 17.51100000 18.47600000 15.56800000 + 6 C 16.05500000 18.24000000 15.23400000 + 7 C 20.00600000 15.43500000 16.19000000 + 8 C 20.24300000 14.19200000 15.47300000 + 9 C 20.56300000 15.54500000 17.48900000 + 10 C 13.41100000 17.09800000 14.94500000 + 11 C 21.03500000 13.12800000 16.11400000 + 12 C 21.33400000 11.81000000 15.41000000 + 13 C 21.52500000 13.39900000 17.42600000 + 14 C 22.78500000 11.63400000 14.92700000 + 15 C 23.26000000 12.61500000 13.89100000 + 16 C 23.03400000 12.40700000 12.49800000 + 17 C 23.96600000 13.82300000 14.30700000 + 18 C 23.50600000 13.39900000 11.50500000 + 19 C 24.42300000 14.78500000 13.34600000 + 20 C 12.82700000 17.77300000 17.26900000 + 21 C 24.19800000 14.58600000 11.93500000 + 22 C 12.04400000 16.83400000 14.65900000 + 23 C 11.43300000 17.50300000 16.99900000 + 24 C 11.03300000 17.03600000 15.70100000 + 25 C 11.67800000 16.35900000 13.29300000 + 26 C 15.98600000 16.59700000 17.21900000 + 27 N 18.17600000 17.28200000 16.22900000 + 28 N 21.28600000 14.57500000 18.08600000 + 29 N 11.84700000 17.44000000 12.27200000 + 30 O 19.60200000 16.88800000 14.45000000 + 31 H 14.14645000 * 16.94580000 * 14.16889000 * + 32 H 13.12185000 * 18.11545000 * 18.24991000 * + 33 H 15.32397000 * 18.67492000 * 17.22462000 * + 34 H 19.86202000 * 14.05494000 * 14.47177000 * + 35 H 20.41329000 * 16.44793000 * 18.06233000 * + 36 H 22.10412000 * 12.65508000 * 17.95289000 * + 37 H 22.51126000 * 11.52183000 * 12.16693000 * + 38 H 24.14251000 * 13.99835000 * 15.35795000 * + 39 H 23.32952000 * 13.22949000 * 10.45309000 * + 40 H 24.94303000 * 15.66835000 * 13.68611000 * + 41 H 24.54973000 * 15.30920000 * 11.21412000 * + 42 H 10.69302000 * 17.65750000 * 17.77034000 * + 43 H 9.99134000 * 16.84323000 * 15.49081000 * + 44 H 17.99203000 * 16.11349000 * 17.97180000 * + 45 H 17.54107000 * 17.79530000 * 18.19969000 * + 46 H 18.06165000 * 18.69064000 * 14.65213000 * + 47 H 17.61888000 * 19.34801000 * 16.21302000 * + 48 H 15.99542000 * 17.45648000 * 14.47859000 * + 49 H 15.62792000 * 19.14362000 * 14.79905000 * + 50 H 20.66995000 * 11.70888000 * 14.55157000 * + 51 H 21.08914000 * 10.98446000 * 16.07830000 * + 52 H 23.44053000 * 11.68797000 * 15.79617000 * + 53 H 22.89287000 * 10.62272000 * 14.53485000 * + 54 H 10.67535000 * 15.93298000 * 13.32897000 * + 55 H 12.34112000 * 15.53741000 * 13.02213000 * + 56 H 11.96741000 * 17.00630000 * 11.33445000 * + 57 H 12.72604000 * 17.96252000 * 12.46137000 * + 58 H 15.49143000 * 16.33848000 * 18.15531000 * + 59 H 15.94555000 * 15.71837000 * 16.57520000 * + + + + CARTESIAN COORDINATES + + NO. ATOM X Y Z + + 1 C 13.8260 17.5670 16.2320 + 2 C 17.4860 16.9580 17.5040 + 3 C 19.2260 16.5780 15.5780 + 4 C 15.2700 17.8350 16.5320 + 5 C 17.5110 18.4760 15.5680 + 6 C 16.0550 18.2400 15.2340 + 7 C 20.0060 15.4350 16.1900 + 8 C 20.2430 14.1920 15.4730 + 9 C 20.5630 15.5450 17.4890 + 10 C 13.4110 17.0980 14.9450 + 11 C 21.0350 13.1280 16.1140 + 12 C 21.3340 11.8100 15.4100 + 13 C 21.5250 13.3990 17.4260 + 14 C 22.7850 11.6340 14.9270 + 15 C 23.2600 12.6150 13.8910 + 16 C 23.0340 12.4070 12.4980 + 17 C 23.9660 13.8230 14.3070 + 18 C 23.5060 13.3990 11.5050 + 19 C 24.4230 14.7850 13.3460 + 20 C 12.8270 17.7730 17.2690 + 21 C 24.1980 14.5860 11.9350 + 22 C 12.0440 16.8340 14.6590 + 23 C 11.4330 17.5030 16.9990 + 24 C 11.0330 17.0360 15.7010 + 25 C 11.6780 16.3590 13.2930 + 26 C 15.9860 16.5970 17.2190 + 27 N 18.1760 17.2820 16.2290 + 28 N 21.2860 14.5750 18.0860 + 29 N 11.8470 17.4400 12.2720 + 30 O 19.6020 16.8880 14.4500 + 31 H 14.1464 16.9458 14.1689 + 32 H 13.1219 18.1154 18.2499 + 33 H 15.3240 18.6749 17.2246 + 34 H 19.8620 14.0549 14.4718 + 35 H 20.4133 16.4479 18.0623 + 36 H 22.1041 12.6551 17.9529 + 37 H 22.5113 11.5218 12.1669 + 38 H 24.1425 13.9984 15.3580 + 39 H 23.3295 13.2295 10.4531 + 40 H 24.9430 15.6684 13.6861 + 41 H 24.5497 15.3092 11.2141 + 42 H 10.6930 17.6575 17.7703 + 43 H 9.9913 16.8432 15.4908 + 44 H 17.9920 16.1135 17.9718 + 45 H 17.5411 17.7953 18.1997 + 46 H 18.0617 18.6906 14.6521 + 47 H 17.6189 19.3480 16.2130 + 48 H 15.9954 17.4565 14.4786 + 49 H 15.6279 19.1436 14.7990 + 50 H 20.6700 11.7089 14.5516 + 51 H 21.0891 10.9845 16.0783 + 52 H 23.4405 11.6880 15.7962 + 53 H 22.8929 10.6227 14.5349 + 54 H 10.6753 15.9330 13.3290 + 55 H 12.3411 15.5374 13.0221 + 56 H 11.9674 17.0063 11.3345 + 57 H 12.7260 17.9625 12.4614 + 58 H 15.4914 16.3385 18.1553 + 59 H 15.9456 15.7184 16.5752 + + General Reference for PM7: + "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the + NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) + https://link.springer.com/article/10.1007/s00894-012-1667-x + + Empirical Formula: C26 H29 N3 O = 59 atoms + + + + MOLECULAR POINT GROUP : C1 + + + RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 77 + + + Geometry optimization using EF + + DIAGONAL MATRIX USED AS START HESSIAN + + CYCLE: 1 TIME: 0.059 TIME LEFT: 2.00D GRAD.: 61.942 HEAT: 69.01739 + CYCLE: 2 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 55.195 HEAT: 67.89146 + CYCLE: 3 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 22.500 HEAT: 65.25383 + CYCLE: 4 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 25.439 HEAT: 65.04847 + CYCLE: 5 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 11.274 HEAT: 64.48162 + CYCLE: 6 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 9.696 HEAT: 64.22905 + CYCLE: 7 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 8.948 HEAT: 63.99980 + CYCLE: 8 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 6.765 HEAT: 63.88267 + CYCLE: 9 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 5.297 HEAT: 63.83214 + CYCLE: 10 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.056 HEAT: 63.80012 + CYCLE: 11 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 3.129 HEAT: 63.77221 + CYCLE: 12 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 2.480 HEAT: 63.75432 + CYCLE: 13 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 2.121 HEAT: 63.74591 + CYCLE: 14 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.703 HEAT: 63.74172 + CYCLE: 15 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.367 HEAT: 63.73823 + CYCLE: 16 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.226 HEAT: 63.73496 + CYCLE: 17 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.156 HEAT: 63.73110 + CYCLE: 18 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.113 HEAT: 63.72872 + CYCLE: 19 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.094 HEAT: 63.72643 + CYCLE: 20 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.279 HEAT: 63.72346 + CYCLE: 21 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.786 HEAT: 63.71952 + CYCLE: 22 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.821 HEAT: 63.71408 + CYCLE: 23 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 2.231 HEAT: 63.70364 + CYCLE: 24 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 3.635 HEAT: 63.68584 + CYCLE: 25 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 3.855 HEAT: 63.66666 + CYCLE: 26 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 5.516 HEAT: 63.62910 + CYCLE: 27 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 5.398 HEAT: 63.57151 + CYCLE: 28 TIME: 0.059 TIME LEFT: 2.00D GRAD.: 8.765 HEAT: 63.50163 + CYCLE: 29 TIME: 0.117 TIME LEFT: 2.00D GRAD.: 5.350 HEAT: 63.43471 + CYCLE: 30 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 2.748 HEAT: 63.37380 + CYCLE: 31 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 4.117 HEAT: 63.32032 + CYCLE: 32 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 7.697 HEAT: 63.26670 + CYCLE: 33 TIME: 0.066 TIME LEFT: 2.00D GRAD.: 10.797 HEAT: 63.18305 + CYCLE: 34 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 6.980 HEAT: 63.06108 + CYCLE: 35 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 8.955 HEAT: 62.82014 + CYCLE: 36 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 12.516 HEAT: 62.60286 + CYCLE: 37 TIME: 0.117 TIME LEFT: 2.00D GRAD.: 7.436 HEAT: 62.49886 + CYCLE: 38 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.562 HEAT: 62.37948 + CYCLE: 39 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 6.475 HEAT: 62.21994 + CYCLE: 40 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 15.432 HEAT: 62.04071 + CYCLE: 41 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 11.252 HEAT: 61.85310 + CYCLE: 42 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 12.120 HEAT: 61.45090 + CYCLE: 43 TIME: 0.059 TIME LEFT: 2.00D GRAD.: 12.131 HEAT: 61.39619 + CYCLE: 44 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.524 HEAT: 61.22100 + CYCLE: 45 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 4.864 HEAT: 61.08267 + CYCLE: 46 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 12.217 HEAT: 60.96181 + CYCLE: 47 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 7.112 HEAT: 60.84869 + CYCLE: 48 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 4.425 HEAT: 60.69041 + CYCLE: 49 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 9.022 HEAT: 60.62263 + CYCLE: 50 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 5.975 HEAT: 60.56518 + CYCLE: 51 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 2.327 HEAT: 60.52184 + CYCLE: 52 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 1.748 HEAT: 60.51236 + CYCLE: 53 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 1.627 HEAT: 60.50423 + CYCLE: 54 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 0.850 HEAT: 60.50085 + + GRADIENT = 0.84989 IS LESS THAN CUTOFF = 1.00000 + + + + ------------------------------------------------------------------------------- + PM7 CHARGE=0 THREADS=1 + Fails to write "JOB ENDED NORMALLY" or "MOPAC DONE" in the out file on a Mac + + + + GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). + SCF FIELD WAS ACHIEVED + + + PM7 CALCULATION + MOPAC v22.0.4 MacOS + Mon Nov 7 10:40:41 2022 + + + + + FINAL HEAT OF FORMATION = 60.50085 KCAL/MOL = 253.13554 KJ/MOL + + + COSMO AREA = 441.57 SQUARE ANGSTROMS + COSMO VOLUME = 535.23 CUBIC ANGSTROMS + + GRADIENT NORM = 0.84989 = 0.11065 PER ATOM + IONIZATION POTENTIAL = 9.196637 EV + HOMO LUMO ENERGIES (EV) = -9.197 -0.530 + NO. OF FILLED LEVELS = 77 + MOLECULAR WEIGHT = 399.5346 POINT GROUP: C1 + + MOLECULAR DIMENSIONS (Angstroms) + + Atom Atom Distance + H 42 H 41 15.48959 + H 57 H 36 10.57006 + H 47 H 37 6.84965 + + + SCF CALCULATIONS = 64 + + WALL-CLOCK TIME = 1.953 SECONDS + COMPUTATION TIME = 1.947 SECONDS + + + + + ATOM CHEMICAL X Y Z + NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) + + 1 C 13.82600000 17.56700000 16.23200000 + 2 C 17.48600000 16.95800000 17.50400000 + 3 C 19.22600000 16.57800000 15.57800000 + 4 C 15.27000000 17.83500000 16.53200000 + 5 C 17.51100000 18.47600000 15.56800000 + 6 C 16.05500000 18.24000000 15.23400000 + 7 C 20.00600000 15.43500000 16.19000000 + 8 C 20.24300000 14.19200000 15.47300000 + 9 C 20.56300000 15.54500000 17.48900000 + 10 C 13.41100000 17.09800000 14.94500000 + 11 C 21.03500000 13.12800000 16.11400000 + 12 C 21.33400000 11.81000000 15.41000000 + 13 C 21.52500000 13.39900000 17.42600000 + 14 C 22.78500000 11.63400000 14.92700000 + 15 C 23.26000000 12.61500000 13.89100000 + 16 C 23.03400000 12.40700000 12.49800000 + 17 C 23.96600000 13.82300000 14.30700000 + 18 C 23.50600000 13.39900000 11.50500000 + 19 C 24.42300000 14.78500000 13.34600000 + 20 C 12.82700000 17.77300000 17.26900000 + 21 C 24.19800000 14.58600000 11.93500000 + 22 C 12.04400000 16.83400000 14.65900000 + 23 C 11.43300000 17.50300000 16.99900000 + 24 C 11.03300000 17.03600000 15.70100000 + 25 C 11.67800000 16.35900000 13.29300000 + 26 C 15.98600000 16.59700000 17.21900000 + 27 N 18.17600000 17.28200000 16.22900000 + 28 N 21.28600000 14.57500000 18.08600000 + 29 N 11.84700000 17.44000000 12.27200000 + 30 O 19.60200000 16.88800000 14.45000000 + 31 H 14.15166228 * 16.90796499 * 14.17787108 * + 32 H 13.12683418 * 18.12376989 * 18.24090402 * + 33 H 15.34071111 * 18.68964145 * 17.24767563 * + 34 H 19.86090972 * 14.06111671 * 14.47227789 * + 35 H 20.43582161 * 16.46130094 * 18.07751866 * + 36 H 22.12030321 * 12.66828463 * 17.97404797 * + 37 H 22.51586779 * 11.53479785 * 12.14306756 * + 38 H 24.13280694 * 13.99646504 * 15.35781935 * + 39 H 23.31827752 * 13.21659424 * 10.46308719 * + 40 H 24.93384793 * 15.67409980 * 13.68430089 * + 41 H 24.53628854 * 15.31390108 * 11.21893170 * + 42 H 10.69784176 * 17.65297524 * 17.77282295 * + 43 H 9.99956638 * 16.83051987 * 15.48593907 * + 44 H 17.98615892 * 16.10184046 * 17.99868460 * + 45 H 17.55032537 * 17.83645071 * 18.17779893 * + 46 H 18.08972015 * 18.71273616 * 14.64255111 * + 47 H 17.63731461 * 19.33473671 * 16.26267909 * + 48 H 15.97206785 * 17.43259731 * 14.48066187 * + 49 H 15.60255206 * 19.14278930 * 14.79044406 * + 50 H 20.65298047 * 11.70371687 * 14.53941636 * + 51 H 21.08051114 * 10.97602941 * 16.09599851 * + 52 H 23.46282524 * 11.67757105 * 15.80788520 * + 53 H 22.89531902 * 10.60156425 * 14.52860886 * + 54 H 10.62441232 * 16.00474227 * 13.23667169 * + 55 H 12.30777757 * 15.49444351 * 12.98080374 * + 56 H 12.79693516 * 17.77360614 * 12.25101434 * + 57 H 11.24078220 * 18.21855027 * 12.47110471 * + 58 H 15.47180333 * 16.34138260 * 18.15421970 * + 59 H 15.92572150 * 15.72414626 * 16.55245658 * + + CARTESIAN COORDINATES + + 1 C 13.826000000 17.567000000 16.232000000 + 2 C 17.486000000 16.958000000 17.504000000 + 3 C 19.226000000 16.578000000 15.578000000 + 4 C 15.270000000 17.835000000 16.532000000 + 5 C 17.511000000 18.476000000 15.568000000 + 6 C 16.055000000 18.240000000 15.234000000 + 7 C 20.006000000 15.435000000 16.190000000 + 8 C 20.243000000 14.192000000 15.473000000 + 9 C 20.563000000 15.545000000 17.489000000 + 10 C 13.411000000 17.098000000 14.945000000 + 11 C 21.035000000 13.128000000 16.114000000 + 12 C 21.334000000 11.810000000 15.410000000 + 13 C 21.525000000 13.399000000 17.426000000 + 14 C 22.785000000 11.634000000 14.927000000 + 15 C 23.260000000 12.615000000 13.891000000 + 16 C 23.034000000 12.407000000 12.498000000 + 17 C 23.966000000 13.823000000 14.307000000 + 18 C 23.506000000 13.399000000 11.505000000 + 19 C 24.423000000 14.785000000 13.346000000 + 20 C 12.827000000 17.773000000 17.269000000 + 21 C 24.198000000 14.586000000 11.935000000 + 22 C 12.044000000 16.834000000 14.659000000 + 23 C 11.433000000 17.503000000 16.999000000 + 24 C 11.033000000 17.036000000 15.701000000 + 25 C 11.678000000 16.359000000 13.293000000 + 26 C 15.986000000 16.597000000 17.219000000 + 27 N 18.176000000 17.282000000 16.229000000 + 28 N 21.286000000 14.575000000 18.086000000 + 29 N 11.847000000 17.440000000 12.272000000 + 30 O 19.602000000 16.888000000 14.450000000 + 31 H 14.151662285 16.907964994 14.177871084 + 32 H 13.126834177 18.123769890 18.240904016 + 33 H 15.340711106 18.689641451 17.247675625 + 34 H 19.860909721 14.061116710 14.472277888 + 35 H 20.435821614 16.461300938 18.077518661 + 36 H 22.120303207 12.668284634 17.974047971 + 37 H 22.515867789 11.534797853 12.143067556 + 38 H 24.132806941 13.996465042 15.357819351 + 39 H 23.318277525 13.216594236 10.463087185 + 40 H 24.933847925 15.674099795 13.684300893 + 41 H 24.536288539 15.313901083 11.218931700 + 42 H 10.697841761 17.652975235 17.772822949 + 43 H 9.999566385 16.830519871 15.485939074 + 44 H 17.986158917 16.101840461 17.998684600 + 45 H 17.550325369 17.836450710 18.177798929 + 46 H 18.089720152 18.712736156 14.642551106 + 47 H 17.637314615 19.334736710 16.262679090 + 48 H 15.972067849 17.432597314 14.480661872 + 49 H 15.602552059 19.142789297 14.790444056 + 50 H 20.652980469 11.703716870 14.539416365 + 51 H 21.080511137 10.976029408 16.095998508 + 52 H 23.462825239 11.677571050 15.807885203 + 53 H 22.895319016 10.601564245 14.528608860 + 54 H 10.624412316 16.004742269 13.236671693 + 55 H 12.307777566 15.494443508 12.980803741 + 56 H 12.796935164 17.773606143 12.251014338 + 57 H 11.240782199 18.218550270 12.471104706 + 58 H 15.471803330 16.341382602 18.154219700 + 59 H 15.925721499 15.724146258 16.552456576 + + + Empirical Formula: C26 H29 N3 O = 59 atoms + + + + MOLECULAR POINT GROUP : C1 + + + EIGENVALUES + -35.65277 -35.35837 -35.33515 -30.18730 -29.75100 -29.45364 -28.54545 -28.42479 + -27.40825 -26.56713 -26.19625 -26.11073 -25.52201 -24.97830 -24.48883 -23.43841 + -23.13510 -22.53014 -22.32126 -21.61393 -21.42819 -20.94273 -20.65999 -20.02148 + -19.58427 -19.44609 -18.82556 -17.72834 -17.42007 -17.22195 -17.11774 -17.06578 + -16.51562 -16.19414 -15.78915 -15.73840 -15.55241 -15.41380 -15.38078 -15.01838 + -14.99740 -14.90138 -14.63025 -14.47289 -14.34519 -14.28922 -14.25048 -13.94421 + -13.88998 -13.83425 -13.73108 -13.47823 -13.40514 -13.33205 -13.04642 -12.84714 + -12.67079 -12.58426 -12.49319 -12.41901 -12.30245 -12.25773 -11.90910 -11.71871 + -11.68126 -11.63276 -11.37843 -10.73149 -10.46027 -10.05793 -9.97810 -9.86350 + -9.59924 -9.31249 -9.27208 -9.23425 -9.19664 -0.53010 -0.29029 -0.18965 + -0.03373 0.23263 0.30478 1.18508 1.39766 2.06947 2.12688 2.48017 + 3.06181 3.26726 3.32946 3.39435 3.44800 3.71159 3.77706 3.80821 + 3.83817 3.95160 4.01172 4.04682 4.08069 4.18235 4.21111 4.30593 + 4.42616 4.44840 4.64549 4.69670 4.78745 4.79595 4.87382 4.88483 + 4.99970 5.01280 5.12145 5.15872 5.16460 5.22395 5.31672 5.32812 + 5.37976 5.39747 5.44338 5.49937 5.59486 5.62668 5.66453 5.68493 + 5.74395 5.78660 5.82473 5.84931 5.86653 5.98523 5.98641 6.02048 + 6.08031 6.08760 6.13433 6.14969 6.22435 6.27161 6.30894 6.35875 + 6.37897 6.40092 6.41846 6.54616 7.03458 + + + NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS + + ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop + 1 C 0.002887 3.9971 1.09504 2.90207 + 2 C -0.036564 4.0366 1.07390 2.96266 + 3 C 0.595151 3.4048 1.08468 2.32017 + 4 C -0.115047 4.1150 1.07073 3.04432 + 5 C -0.033237 4.0332 1.06958 2.96366 + 6 C -0.306073 4.3061 1.06879 3.23728 + 7 C -0.187404 4.1874 1.09920 3.08821 + 8 C -0.039535 4.0395 1.12026 2.91928 + 9 C 0.049173 3.9508 1.10030 2.85053 + 10 C -0.198348 4.1983 1.09522 3.10313 + 11 C -0.073462 4.0735 1.10082 2.97265 + 12 C -0.257310 4.2573 1.05742 3.19989 + 13 C 0.035540 3.9645 1.10842 2.85604 + 14 C -0.280919 4.2809 1.05626 3.22466 + 15 C 0.012354 3.9876 1.08873 2.89892 + 16 C -0.175364 4.1754 1.10343 3.07193 + 17 C -0.167718 4.1677 1.10379 3.06393 + 18 C -0.130513 4.1305 1.10837 3.02214 + 19 C -0.126587 4.1266 1.10080 3.02579 + 20 C -0.180281 4.1803 1.10329 3.07699 + 21 C -0.151455 4.1515 1.09998 3.05147 + 22 C -0.036046 4.0360 1.09785 2.93820 + 23 C -0.122959 4.1230 1.10238 3.02058 + 24 C -0.172771 4.1728 1.10379 3.06898 + 25 C -0.125545 4.1255 1.06530 3.06025 + 26 C -0.285818 4.2858 1.07861 3.20721 + 27 N -0.549457 5.5495 1.59674 3.95272 + 28 N -0.372864 5.3729 1.74832 3.62454 + 29 N -0.618419 5.6184 1.64919 3.96923 + 30 O -0.516843 6.5168 1.88770 4.62915 + 31 H 0.155909 0.8441 0.84409 + 32 H 0.148651 0.8513 0.85135 + 33 H 0.144147 0.8559 0.85585 + 34 H 0.170157 0.8298 0.82984 + 35 H 0.172426 0.8276 0.82757 + 36 H 0.167484 0.8325 0.83252 + 37 H 0.142365 0.8576 0.85764 + 38 H 0.146873 0.8531 0.85313 + 39 H 0.141076 0.8589 0.85892 + 40 H 0.147760 0.8522 0.85224 + 41 H 0.147651 0.8523 0.85235 + 42 H 0.148009 0.8520 0.85199 + 43 H 0.148583 0.8514 0.85142 + 44 H 0.137393 0.8626 0.86261 + 45 H 0.137329 0.8627 0.86267 + 46 H 0.165147 0.8349 0.83485 + 47 H 0.131391 0.8686 0.86861 + 48 H 0.156883 0.8431 0.84312 + 49 H 0.147501 0.8525 0.85250 + 50 H 0.156059 0.8439 0.84394 + 51 H 0.149212 0.8508 0.85079 + 52 H 0.150608 0.8494 0.84939 + 53 H 0.151789 0.8482 0.84821 + 54 H 0.152534 0.8475 0.84747 + 55 H 0.158831 0.8412 0.84117 + 56 H 0.246614 0.7534 0.75339 + 57 H 0.246190 0.7538 0.75381 + 58 H 0.142251 0.8577 0.85775 + 59 H 0.154613 0.8454 0.84539 + DIPOLE X Y Z TOTAL + POINT-CHG. -2.038 -1.458 2.730 3.706 + HYBRID -0.091 0.545 -0.059 0.556 + SUM -2.129 -0.913 2.671 3.536 + + + ATOMIC ORBITAL ELECTRON POPULATIONS + + Atom s px py pz + 1 C 1.09504 0.97045 0.96177 0.96985 + 2 C 1.07390 0.96180 1.12400 0.87686 + 3 C 1.08468 0.75177 0.77826 0.79014 + 4 C 1.07073 0.95849 1.05214 1.03369 + 5 C 1.06958 0.96934 0.89546 1.09886 + 6 C 1.06879 1.01695 1.15959 1.06074 + 7 C 1.09920 1.06993 1.00642 1.01186 + 8 C 1.12026 0.93543 0.94045 1.04340 + 9 C 1.10030 0.90888 0.99266 0.94899 + 10 C 1.09522 1.02687 1.03780 1.03847 + 11 C 1.10082 1.00302 0.98457 0.98506 + 12 C 1.05742 1.04093 1.03387 1.12508 + 13 C 1.10842 0.96020 0.94261 0.95322 + 14 C 1.05626 1.02503 1.10211 1.09753 + 15 C 1.08873 0.97116 0.96583 0.96193 + 16 C 1.10343 1.03720 1.04992 0.98482 + 17 C 1.10379 1.01065 0.98616 1.06712 + 18 C 1.10837 0.98873 0.97991 1.05350 + 19 C 1.10080 1.00440 1.03781 0.98357 + 20 C 1.10329 0.98437 1.03715 1.05547 + 21 C 1.09998 1.01076 1.02356 1.01715 + 22 C 1.09785 0.97609 0.98176 0.98035 + 23 C 1.10238 1.01683 0.98179 1.02195 + 24 C 1.10379 1.05954 1.02525 0.98419 + 25 C 1.06530 1.16060 0.99498 0.90467 + 26 C 1.07861 1.00435 1.06994 1.13292 + 27 N 1.59674 1.36379 1.33917 1.24976 + 28 N 1.74832 1.17119 1.07718 1.37617 + 29 N 1.64919 1.22616 1.23273 1.51034 + 30 O 1.88770 1.65871 1.69662 1.27381 + 31 H 0.84409 + 32 H 0.85135 + 33 H 0.85585 + 34 H 0.82984 + 35 H 0.82757 + 36 H 0.83252 + 37 H 0.85764 + 38 H 0.85313 + 39 H 0.85892 + 40 H 0.85224 + 41 H 0.85235 + 42 H 0.85199 + 43 H 0.85142 + 44 H 0.86261 + 45 H 0.86267 + 46 H 0.83485 + 47 H 0.86861 + 48 H 0.84312 + 49 H 0.85250 + 50 H 0.84394 + 51 H 0.85079 + 52 H 0.84939 + 53 H 0.84821 + 54 H 0.84747 + 55 H 0.84117 + 56 H 0.75339 + 57 H 0.75381 + 58 H 0.85775 + 59 H 0.84539 + + ********************** + * * + * JOB ENDED NORMALLY * + * * + ********************** + + + + TOTAL JOB TIME: 1.96 SECONDS + + == MOPAC DONE == diff --git a/tests/regenerate_tests.sh b/tests/regenerate_tests.sh index ef15af6f..4046c730 100755 --- a/tests/regenerate_tests.sh +++ b/tests/regenerate_tests.sh @@ -163,3 +163,8 @@ rm SALT_2.arc mopac SITE_Individual_residues.mop rm SITE_Individual_residues.arc +mopac erratic1.mop +rm erratic1.arc + +mopac erratic2.mop +rm erratic2.arc