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Gentoo's Bugzilla – Attachment 825101 Details for
Bug 878059
sci-chemistry/tinker-8.2.1 fails tests (lto)
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build.log
build.log (text/plain), 689.59 KB, created by
Agostino Sarubbo
on 2022-10-23 08:08:06 UTC
(
hide
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Description:
build.log
Filename:
MIME Type:
Creator:
Agostino Sarubbo
Created:
2022-10-23 08:08:06 UTC
Size:
689.59 KB
patch
obsolete
> * Package: sci-chemistry/tinker-8.2.1:0 > * Repository: gentoo > * Maintainer: sci-chemistry@gentoo.org > * USE: abi_x86_64 amd64 elibc_glibc kernel_linux userland_GNU > * FEATURES: network-sandbox preserve-libs sandbox test userpriv usersandbox > > >@@@@@ PLEASE PAY ATTENTION HERE!!! @@@@@ >This information may help you to understand if this is a duplicate or if this bug exists after you pushed a fix; >This ebuild was merged at the following commit: >https://github.com/gentoo-mirror/gentoo/commit/dc588ea687de1e1c1491b1c3c34bf9fd43aa3229 (Sat Oct 22 11:31:50 UTC 2022) >@@@@@ END @@@@@ > > > >################## ># emerge --info: # >################## >Portage 3.0.38.1 (python 3.10.8-final-0, default/linux/amd64/17.1, gcc-12, glibc-2.36-r5, 5.10.133-gentoo x86_64) >================================================================= >System uname: Linux-5.10.133-gentoo-x86_64-Intel-R-_Xeon-R-_CPU_E5-2650_v4_@_2.20GHz-with-glibc2.36 >KiB Mem: 264024340 total, 60031744 free >KiB Swap: 0 total, 0 free >Timestamp of repository gentoo: Sat, 22 Oct 2022 11:31:50 +0000 >sh bash 5.1_p16-r2 >ld GNU ld (Gentoo 2.39 p5) 2.39.0 >app-misc/pax-utils: 1.3.5::gentoo >app-shells/bash: 5.1_p16-r2::gentoo >dev-java/java-config: 2.3.1::gentoo >dev-lang/perl: 5.36.0::gentoo >dev-lang/python: 3.8.15::gentoo, 3.9.15::gentoo, 3.10.8::gentoo, 3.11.0_rc2_p1::gentoo >dev-util/cmake: 3.24.2::gentoo >dev-util/meson: 0.63.2-r1::gentoo >sys-apps/baselayout: 2.9::gentoo >sys-apps/openrc: 0.45.2-r1::gentoo >sys-apps/sandbox: 2.29::gentoo >sys-devel/autoconf: 2.71-r4::gentoo >sys-devel/automake: 1.16.5::gentoo >sys-devel/binutils: 2.39-r4::gentoo >sys-devel/binutils-config: 5.4.1::gentoo >sys-devel/gcc: 12.2.1_p20221008::gentoo >sys-devel/gcc-config: 2.8::gentoo >sys-devel/libtool: 2.4.7::gentoo >sys-devel/make: 4.3::gentoo >sys-kernel/linux-headers: 6.0::gentoo (virtual/os-headers) >sys-libs/glibc: 2.36-r5::gentoo >Repositories: > >gentoo > location: /usr/portage > sync-type: rsync > sync-uri: rsync://rsync.gentoo.org/gentoo-portage > priority: -1000 > sync-rsync-verify-jobs: 1 > sync-rsync-verify-metamanifest: yes > sync-rsync-verify-max-age: 24 > sync-rsync-extra-opts: > >ACCEPT_KEYWORDS="amd64 ~amd64" >ACCEPT_LICENSE="* Tinker" >CBUILD="x86_64-pc-linux-gnu" >CFLAGS="-O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing" >CHOST="x86_64-pc-linux-gnu" >CONFIG_PROTECT="/etc /usr/share/gnupg/qualified.txt" >CONFIG_PROTECT_MASK="/etc/ca-certificates.conf /etc/env.d /etc/fonts/fonts.conf /etc/gconf /etc/gentoo-release /etc/revdep-rebuild /etc/sandbox.d /etc/terminfo" >CXXFLAGS="-O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing" >DISTDIR="/var/tmp/portage/sci-chemistry/tinker-8.2.1/distdir" >EMERGE_DEFAULT_OPTS="--with-bdeps=y -1 -k -b" >ENV_UNSET="CARGO_HOME DBUS_SESSION_BUS_ADDRESS DISPLAY GOBIN GOPATH PERL5LIB PERL5OPT PERLPREFIX PERL_CORE PERL_MB_OPT PERL_MM_OPT XAUTHORITY XDG_CACHE_HOME XDG_CONFIG_HOME XDG_DATA_HOME XDG_RUNTIME_DIR XDG_STATE_HOME" >FCFLAGS="-O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing" >FEATURES="assume-digests binpkg-docompress binpkg-dostrip binpkg-logs binpkg-multi-instance buildpkg buildpkg-live config-protect-if-modified distlocks ebuild-locks fixlafiles ipc-sandbox merge-sync multilib-strict network-sandbox news parallel-fetch pid-sandbox preserve-libs protect-owned qa-unresolved-soname-deps sandbox sfperms sign split-log strict test unknown-features-warn unmerge-logs unmerge-orphans userfetch userpriv usersandbox usersync xattr" >FFLAGS="-O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing" >GENTOO_MIRRORS="http://mirror.leaseweb.com/gentoo/ http://ftp.snt.utwente.nl/pub/os/linux/gentoo/ http://ftp.belnet.be/pub/rsync.gentoo.org/gentoo/ http://distfiles.gentoo.org" >LANG="C.UTF8" >LDFLAGS="-Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0" >MAKEOPTS="-j16" >PKGDIR="/root/tbci/binpkg" >PORTAGE_CONFIGROOT="/" >PORTAGE_RSYNC_OPTS="--recursive --links --safe-links --perms --times --omit-dir-times --compress --force --whole-file --delete --stats --human-readable --timeout=180 --exclude=/distfiles --exclude=/local --exclude=/packages --exclude=/.git" >PORTAGE_TMPDIR="/var/tmp" >SHELL="/bin/bash" >USE="acl amd64 bzip2 cli crypt dri elogind fortran gdbm iconv ipv6 jumbo-build libglvnd libtirpc multilib native-symlinks ncurses nls nptl openmp pam pcre readline seccomp split-usr ssl test test-rust unicode xattr zlib" ABI_X86="64" ELIBC="glibc" KERNEL="linux" USERLAND="GNU" >Unset: ADDR2LINE, AR, ARFLAGS, AS, ASFLAGS, CC, CCLD, CONFIG_SHELL, CPP, CPPFLAGS, CTARGET, CXX, CXXFILT, ELFEDIT, EXTRA_ECONF, F77FLAGS, FC, GCOV, GPROF, INSTALL_MASK, LC_ALL, LD, LEX, LFLAGS, LIBTOOL, LINGUAS, MAKE, MAKEFLAGS, NM, OBJCOPY, OBJDUMP, PORTAGE_BINHOST, PORTAGE_BUNZIP2_COMMAND, PORTAGE_COMPRESS, PORTAGE_COMPRESS_FLAGS, PORTAGE_RSYNC_EXTRA_OPTS, RANLIB, READELF, RUSTFLAGS, SIZE, STRINGS, STRIP, YACC, YFLAGS > > > > > >############################## ># emerge history (qlop -mv): # >############################## >2022-10-22T16:35:58 >>> virtual/fortran-0-r1 >2022-10-22T16:35:55 >>> app-crypt/libmd-1.0.4 >2022-10-22T16:36:01 >>> dev-libs/maloc-1.5-r1 >2022-10-22T16:36:03 >>> app-eselect/eselect-java-0.5.0 >2022-10-22T16:36:06 >>> x11-libs/libXau-1.0.10 >2022-10-22T16:36:08 >>> app-crypt/p11-kit-0.24.1 >2022-10-22T16:36:20 >>> sci-libs/fftw-3.3.10 >2022-10-22T16:36:26 >>> dev-libs/libbsd-0.11.7 >2022-10-22T16:36:47 >>> sys-apps/baselayout-java-0.1.0-r1 >2022-10-22T16:37:04 >>> x11-libs/libXdmcp-1.1.3-r1 >2022-10-22T16:37:09 >>> dev-java/java-config-2.3.1 >2022-10-22T16:37:20 >>> x11-libs/libxcb-1.15-r1 >2022-10-22T16:37:33 >>> x11-libs/libX11-1.8.1 >2022-10-22T16:37:44 >>> x11-libs/libXext-1.3.4 >2022-10-22T16:37:48 >>> x11-libs/libXrender-0.9.10-r2 >2022-10-22T16:37:50 >>> x11-libs/libXfixes-6.0.0 >2022-10-22T16:38:12 >>> x11-libs/libXi-1.8 >2022-10-22T16:38:21 >>> x11-libs/libXtst-1.2.4 >2022-10-22T16:38:30 >>> dev-java/openjdk-bin-17.0.4.1_p1 >2022-10-22T16:38:43 >>> virtual/jdk-17 >2022-10-22T16:38:52 >>> virtual/jre-17 > > > > >####################################### ># installed packages (qlist -ICvUSS): # >####################################### >acct-group/audio-0-r1:0 >acct-group/cdrom-0-r1:0 >acct-group/dialout-0-r1:0 >acct-group/disk-0-r1:0 >acct-group/input-0-r1:0 >acct-group/kmem-0-r1:0 >acct-group/kvm-0-r1:0 >acct-group/lp-0-r1:0 >acct-group/man-0-r1:0 >acct-group/messagebus-0-r1:0 >acct-group/polkitd-0-r1:0 >acct-group/portage-0:0 >acct-group/render-0-r1:0 >acct-group/sgx-0:0 >acct-group/sshd-0-r1:0 >acct-group/tape-0-r1:0 >acct-group/tty-0-r1:0 >acct-group/video-0-r1:0 >acct-user/man-1-r1:0 >acct-user/messagebus-0-r1:0 >acct-user/polkitd-0-r1:0 >acct-user/portage-0:0 >acct-user/sshd-0-r1:0 >app-admin/eselect-1.4.20:0 -doc -emacs -vim-syntax >app-admin/perl-cleaner-2.30:0 >app-arch/bzip2-1.0.8-r3:0/1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 split-usr -static -static-libs -verify-sig >app-arch/gzip-1.12-r2:0 -pic -static -verify-sig >app-arch/libarchive-3.6.1:0/13 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 acl -blake2 bzip2 e2fsprogs -expat iconv -lz4 lzma -lzo -nettle -static-libs -verify-sig xattr -zstd >app-arch/tar-1.34:0 acl -minimal nls -selinux -verify-sig xattr >app-arch/unzip-6.0_p27:0 bzip2 -natspec unicode >app-arch/xz-utils-5.2.7:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 extra-filters nls split-usr -static-libs -verify-sig >app-arch/zstd-1.5.2-r3:0/1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -lz4 split-usr -static-libs >app-crypt/gnupg-2.3.8:0 bzip2 -doc -ldap nls readline -selinux smartcard ssl -test tofu -tools -tpm -usb -user-socket -verify-sig -wks-server >app-crypt/gpgme-1.18.0-r2:1/11.6.15.1 -common-lisp cxx -python python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -qt5 -static-libs -test -verify-sig >app-crypt/libb2-0.98.1-r3:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -native-cflags openmp -static-libs >app-crypt/libmd-1.0.4:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 >app-crypt/p11-kit-0.24.1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 asn1 -debug libffi -systemd trust >app-crypt/pinentry-1.2.1-r1:0 -caps -efl -emacs -gnome-keyring -gtk ncurses -qt5 -verify-sig >app-crypt/rhash-1.4.3:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug nls ssl -static-libs >app-editors/nano-6.4:0 -debug -justify -magic -minimal ncurses nls spell split-usr -static unicode >app-eselect/eselect-fontconfig-20220403:0 >app-eselect/eselect-iptables-20220320:0 >app-eselect/eselect-java-0.5.0:0 >app-eselect/eselect-lib-bin-symlink-0.1.1-r1:0 >app-eselect/eselect-pinentry-0.7.2:0 >app-i18n/man-pages-ja-20180315-r1:0 >app-i18n/man-pages-l10n-4.14.0-r1:0 l10n_cs l10n_da l10n_de l10n_el l10n_es l10n_fi l10n_fr l10n_hu l10n_id l10n_it l10n_mk l10n_nb l10n_nl l10n_pl l10n_pt-BR l10n_ro l10n_sr l10n_sv l10n_uk l10n_vi >app-i18n/man-pages-ru-5.03.2390.2390.20191017-r1:0 >app-i18n/man-pages-zh_CN-1.6.3.6:0 >app-misc/c_rehash-1.7-r1:0 >app-misc/ca-certificates-20211016.3.83:0 -cacert >app-misc/editor-wrapper-4-r1:0 >app-misc/mime-types-2.1.53:0 -nginx >app-misc/pax-utils-1.3.5:0 -caps man -python python_single_target_python3_10 -python_single_target_python3_11 -python_single_target_python3_8 -python_single_target_python3_9 seccomp -test >app-misc/tmux-3.3a-r1:0 -debug -selinux -systemd -utempter -vim-syntax >app-portage/eix-0.36.5:0 -debug -doc nls -sqlite >app-portage/elt-patches-20220831:0 >app-portage/gemato-17.0:0 gpg -pretty-log python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test -tools >app-portage/gentoolkit-0.6.1-r3:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >app-portage/portage-utils-0.94.3:0 openmp qmanifest qtegrity -static >app-shells/bash-5.1_p16-r2:0 -afs -bashlogger -examples -mem-scramble net nls -plugins readline -verify-sig >app-shells/bash-completion-2.11:0 eselect -test >app-shells/gentoo-bashcomp-20190211-r1:0 >app-shells/push-3.4:0 >app-shells/quoter-4.2:0 >app-text/ansifilter-2.18:0 -qt5 >app-text/build-docbook-catalog-2.3-r1:0 >app-text/docbook-xml-dtd-4.5-r2:4.5 >app-text/docbook-xml-dtd-4.4-r3:4.4 >app-text/docbook-xml-dtd-4.2-r3:4.2 >app-text/docbook-xml-dtd-4.1.2-r7:4.1.2 >app-text/docbook-xsl-stylesheets-1.79.1-r3:0 -ruby >app-text/manpager-1:0 >app-text/opensp-1.5.2-r7:0 -doc nls -static-libs -test >app-text/po4a-0.68:0 -test -test >app-text/sgml-common-0.6.3-r7:0 >app-text/xmlto-0.0.28-r9:0 -latex text >dev-db/sqlite-3.39.4:3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug -doc -icu readline -secure-delete -static-libs -tcl -test -tools >dev-java/java-config-2.3.1:2 python_targets_python3_10 python_targets_python3_8 python_targets_python3_9 -test >dev-java/openjdk-bin-17.0.4.1_p1:17 -alsa -cups -headless-awt -selinux -source >dev-lang/duktape-2.7.0-r3:0/2.7.0 >dev-lang/perl-5.36.0:0/5.36 -berkdb -debug -doc gdbm ithreads -minimal -quadmath >dev-lang/python-3.11.0_rc2_p1:3.11 -bluetooth -build ensurepip -examples gdbm -hardened -libedit -lto ncurses -pgo readline sqlite ssl -test -tk -verify-sig >dev-lang/python-3.10.8:3.10 -bluetooth -build ensurepip -examples gdbm -hardened -libedit -lto ncurses -pgo readline sqlite ssl -test -tk -verify-sig xml >dev-lang/python-3.9.15:3.9 -bluetooth -build ensurepip -examples gdbm -hardened -lto ncurses -pgo readline sqlite ssl -test -tk -verify-sig xml >dev-lang/python-3.8.15:3.8 -bluetooth -build ensurepip -examples gdbm -hardened -lto ncurses -pgo readline sqlite ssl -test -tk -verify-sig -wininst xml >dev-lang/python-exec-2.4.9:2 native-symlinks python_targets_pypy3 python_targets_python3_10 python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-lang/python-exec-conf-2.4.6:2 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 >dev-lang/tcl-8.6.12:0/8.6 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug threads >dev-libs/boehm-gc-8.2.2-r1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -cxx large -static-libs threads >dev-libs/elfutils-0.187-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 bzip2 -lzma nls -static-libs -test utils -valgrind -verify-sig -zstd >dev-libs/expat-2.4.9:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -examples -static-libs unicode >dev-libs/glib-2.74.0-r1:2 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -dbus -debug elf -gtk-doc mime -selinux -static-libs -sysprof -systemtap -test -utils xattr >dev-libs/gmp-6.2.1-r2:0/10.4 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 asm cxx -doc -pic -static-libs >dev-libs/gobject-introspection-1.74.0:0 -doctool -gtk-doc python_single_target_python3_10 -python_single_target_python3_11 -python_single_target_python3_8 -python_single_target_python3_9 -test >dev-libs/gobject-introspection-common-1.74.0:0 >dev-libs/isl-0.24-r2:0/23 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >dev-libs/jsoncpp-1.9.5:0/25 -doc -test >dev-libs/libassuan-2.5.5:0 >dev-libs/libatomic_ops-7.6.14:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 >dev-libs/libbsd-0.11.7:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs -verify-sig >dev-libs/libevent-2.1.12:0/2.1-7 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 clock-gettime -debug -malloc-replacement ssl -static-libs -test threads -verbose-debug >dev-libs/libffi-3.4.3:0/8 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug -exec-static-trampoline -pax-kernel -static-libs -test >dev-libs/libgcrypt-1.10.1-r2:0/20 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 asm -cpu_flags_arm_aes -cpu_flags_arm_neon -cpu_flags_arm_sha1 -cpu_flags_arm_sha2 -cpu_flags_ppc_altivec -cpu_flags_ppc_vsx2 -cpu_flags_ppc_vsx3 cpu_flags_x86_aes cpu_flags_x86_avx cpu_flags_x86_avx2 -cpu_flags_x86_padlock -cpu_flags_x86_sha cpu_flags_x86_sse4_1 -doc -static-libs -verify-sig >dev-libs/libgpg-error-1.46-r1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -common-lisp nls -static-libs -test -verify-sig >dev-libs/libksba-1.6.2:0 -static-libs -verify-sig >dev-libs/libltdl-2.4.7:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >dev-libs/libpcre2-10.40:0/3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 bzip2 jit -libedit pcre16 pcre32 readline split-usr -static-libs unicode -verify-sig zlib >dev-libs/libpipeline-1.5.6:0 -test >dev-libs/libtasn1-4.19.0:0/6 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs -test -valgrind -verify-sig >dev-libs/libunistring-1.1-r1:0/5 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -doc -static-libs >dev-libs/libuv-1.44.2-r1:0/1 >dev-libs/libxml2-2.10.3:2 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug -examples ftp -icu -lzma python python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 readline -static-libs -test >dev-libs/libxslt-1.1.37:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 crypt -debug -examples -python python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -static-libs >dev-libs/lzo-2.10:2 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -examples split-usr -static-libs >dev-libs/maloc-1.5-r1:0 -doc -mpi >dev-libs/mpc-1.2.1:0/3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >dev-libs/mpfr-4.1.0_p13-r1:0/6 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >dev-libs/nettle-3.8.1:0/8-6 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 asm -cpu_flags_arm_aes -cpu_flags_arm_neon -cpu_flags_arm_sha1 -cpu_flags_arm_sha2 -cpu_flags_ppc_altivec cpu_flags_x86_aes cpu_flags_x86_pclmul -cpu_flags_x86_sha -doc gmp -static-libs -verify-sig >dev-libs/npth-1.6-r1:0 -test >dev-libs/openssl-1.1.1q:0/1.1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 asm cpu_flags_x86_sse2 -rfc3779 -sctp -sslv3 -static-libs -test -tls-compression -tls-heartbeat -vanilla -verify-sig -verify-sig -weak-ssl-ciphers >dev-libs/popt-1.19:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 nls -static-libs >dev-perl/Devel-CheckLib-1.140.0:0 -test >dev-perl/Encode-EUCJPASCII-0.30.0-r1:0 -test >dev-perl/Encode-HanExtra-0.230.0-r3:0 >dev-perl/Encode-Locale-1.50.0-r1:0 -test >dev-perl/ExtUtils-CChecker-0.110.0:0 -test >dev-perl/File-BaseDir-0.90.0:0 -test >dev-perl/File-DesktopEntry-0.220.0-r1:0 -test >dev-perl/File-Listing-6.150.0:0 -test -test >dev-perl/File-MimeInfo-0.300.0:0 -test >dev-perl/HTML-Parser-3.760.0:0 -test >dev-perl/HTML-Tagset-3.200.0-r2:0 >dev-perl/HTTP-Cookies-6.100.0:0 -test >dev-perl/HTTP-Date-6.50.0:0 >dev-perl/HTTP-Message-6.330.0:0 -test -test >dev-perl/HTTP-Negotiate-6.10.0-r2:0 -test >dev-perl/IO-HTML-1.4.0:0 -test >dev-perl/IO-Socket-INET6-2.720.0-r2:0 -test >dev-perl/IO-Socket-SSL-2.74.0:0 -examples -idn -test >dev-perl/IPC-System-Simple-1.300.0:0 -test >dev-perl/libwww-perl-6.600.0-r1:0 ssl -test >dev-perl/Locale-gettext-1.70.0-r1:0 -test >dev-perl/LWP-MediaTypes-6.40.0:0 -test >dev-perl/LWP-Protocol-https-6.100.0:0 -test >dev-perl/MIME-Charset-1.12.2-r1:0 l10n_ja l10n_zh -test >dev-perl/Module-Build-0.423.100:0 -test >dev-perl/Mozilla-CA-20999999-r1:0 -test >dev-perl/Net-HTTP-6.210.0:0 -minimal -test >dev-perl/Net-SSLeay-1.920.0:0 -examples -examples -minimal -test >dev-perl/Pod-Parser-1.630.0-r1:0 -test >dev-perl/SGMLSpm-1.1-r2:0 -test >dev-perl/Socket6-0.290.0:0 -test >dev-perl/Sub-Name-0.260.0:0 -suggested -test >dev-perl/Syntax-Keyword-Try-0.270.0:0 -test >dev-perl/TermReadKey-2.380.0:0 -examples -test >dev-perl/Text-CharWidth-0.40.0-r2:0 -test >dev-perl/Text-WrapI18N-0.60.0-r2:0 -test >dev-perl/TimeDate-2.330.0-r1:0 -test >dev-perl/Try-Tiny-0.310.0:0 -minimal -test >dev-perl/Unicode-LineBreak-2019.1.0:0 >dev-perl/URI-5.110.0:0 -test >dev-perl/WWW-RobotRules-6.20.0-r2:0 -test >dev-perl/XML-Parser-2.460.0-r2:0 >dev-perl/XS-Parse-Keyword-0.250.0:0 -test >dev-perl/YAML-Tiny-1.730.0-r1:0 -minimal -test >dev-python/appdirs-1.4.4-r2:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 >dev-python/autocommand-2.2.1_p20211118:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/certifi-3021.3.16-r2:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/charset_normalizer-3.0.0:0 python_targets_pypy3 python_targets_python3_10 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>dev-python/importlib_resources-5.10.0:0 python_targets_pypy3 python_targets_python3_8 -test >dev-python/inflect-6.0.2:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/installer-0.5.1-r1:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/jaraco-context-4.1.2:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/jaraco-functools-3.5.2:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/jaraco-text-3.10.0:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/jinja-3.1.2:0 -doc -examples python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/markupsafe-2.1.1:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/more-itertools-9.0.0:0 -doc python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/nspektr-0.4.0:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/ordered-set-4.1.0:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/packaging-21.3-r2:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/pydantic-1.10.2:0 native-extensions python_targets_pypy3 python_targets_python3_10 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python_targets_python3_8 python_targets_python3_9 -test >dev-python/six-1.16.0-r1:0 -doc python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/tomli-2.0.1-r1:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/typing-extensions-4.3.0:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 >dev-python/urllib3-1.26.12:0 -brotli python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/wheel-0.38.0:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-python/zipp-3.9.0:0 python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-util/checkbashisms-2.22.2:0 >dev-util/cmake-3.24.2:0 -doc -emacs ncurses -qt5 -test -test -verify-sig >dev-util/desktop-file-utils-0.26-r2:0 -emacs >dev-util/glib-utils-2.74.0:0 python_single_target_python3_10 -python_single_target_python3_11 -python_single_target_python3_8 -python_single_target_python3_9 >dev-util/gperf-3.1-r1:0 >dev-util/gtk-doc-am-1.33.2:0 >dev-util/intltool-0.51.0-r3:0 >dev-util/meson-0.63.2-r1:0 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -test >dev-util/meson-format-array-0:0 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 >dev-util/ninja-1.11.1-r2:0 -doc -emacs -test >dev-util/pkgconf-1.8.0-r1:0/3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -test >dev-util/re2c-2.2:0 -debug -test >dev-vcs/git-2.38.1:0 blksha1 -cgi curl -cvs -doc -gnome-keyring gpg -highlight iconv -mediawiki -mediawiki-experimental nls pcre -perforce -perl python_single_target_python3_10 -python_single_target_python3_8 -python_single_target_python3_9 safe-directory -selinux -subversion -test -tk webdav -xinetd >media-fonts/liberation-fonts-2.1.5:0 -X -X -fontforge >media-gfx/graphite2-1.3.14_p20210810-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -perl -test >media-libs/fontconfig-2.14.0-r1:1.0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -doc -static-libs -test >media-libs/freetype-2.12.1-r1:2 -X -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 adobe-cff -brotli bzip2 cleartype-hinting -debug -doc -fontforge harfbuzz -infinality png -static-libs -svg -utils >media-libs/harfbuzz-5.3.0:0/4.0.0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 cairo -debug -doc -experimental glib graphite -icu introspection -test truetype >media-libs/libpng-1.6.38:0/16 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -apng -cpu_flags_arm_neon cpu_flags_x86_sse -static-libs >net-dns/c-ares-1.18.1:0/2 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs -test >net-dns/libidn2-2.3.3:0/2 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 nls -static-libs -verify-sig >net-firewall/iptables-1.8.8-r4:0/1.8.3 -conntrack -netlink -nftables -pcap split-usr -static-libs >net-libs/gnutls-3.7.8:0/30.30 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -brotli cxx -dane -doc -examples -guile idn nls openssl -pkcs11 seccomp -sslv2 -sslv3 -static-libs -test -test-full tls-heartbeat -tools -valgrind -verify-sig zlib -zstd >net-libs/libmnl-1.0.5:0/0.2.0 -examples -verify-sig >net-libs/libnsl-2.0.0-r1:0/3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >net-libs/libtirpc-1.3.3:0/3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 ipv6 -kerberos split-usr -static-libs >net-libs/nghttp2-1.50.0:0/1.14 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -cxx -debug -hpack-tools -jemalloc -static-libs -test -utils -xml >net-misc/curl-7.85.0-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 adns -alt-svc -brotli -curl_ssl_gnutls -curl_ssl_mbedtls -curl_ssl_nss curl_ssl_openssl ftp -gnutls -gopher -hsts http2 -idn imap ipv6 -kerberos -ldap -mbedtls -nghttp3 -nss openssl pop3 progress-meter -quiche -rtmp -samba smtp -ssh ssl -sslv3 -static-libs -telnet -test tftp -verify-sig -zstd >net-misc/dhcpcd-9.4.1:0 -debug embedded ipv6 -privsep udev >net-misc/iputils-20211215:0 arping -caps -clockdiff -doc filecaps -idn nls -rarpd -rdisc -static -test -tracepath >net-misc/netifrc-0.7.3-r1:0 dhcp >net-misc/openssh-9.1_p1:0 -X -X509 -abi_mips_n32 -audit -debug -hpn -kerberos -ldns -libedit -livecd pam pie -sctp -security-key -selinux ssl -static -test -verify-sig -xmss >net-misc/rsync-3.2.6:0 acl -examples iconv -lz4 python_single_target_python3_10 -python_single_target_python3_8 -python_single_target_python3_9 ssl -stunnel -system-zlib -verify-sig xattr -xxhash -zstd >net-misc/wget-1.21.3-r1:0 -cookie-check -debug -gnutls -idn ipv6 -metalink nls -ntlm pcre ssl -static -test -uuid -verify-sig zlib >perl-core/Compress-Raw-Zlib-2.202.0:0 >perl-core/File-Temp-0.231.100:0 >sci-libs/fftw-3.3.10:3.0/3 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -cpu_flags_arm_neon -cpu_flags_ppc_altivec cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_fma3 -cpu_flags_x86_fma4 cpu_flags_x86_sse cpu_flags_x86_sse2 -doc fortran -mpi openmp -test threads -zbus >sec-keys/openpgp-keys-gentoo-release-20220101:0 -test >sys-apps/acl-2.3.1-r1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 nls split-usr -static-libs >sys-apps/attr-2.5.1-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug nls split-usr -static-libs >sys-apps/baselayout-2.9:0 -build split-usr >sys-apps/baselayout-java-0.1.0-r1:0 >sys-apps/coreutils-9.1-r1:0 acl -caps -gmp -hostname -kill -multicall nls -selinux split-usr -static -test -vanilla -verify-sig xattr >sys-apps/dbus-1.15.2:0 -X -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -debug -doc elogind -selinux -static-libs -systemd -test -test >sys-apps/debianutils-5.7:0 installkernel -static >sys-apps/diffutils-3.8:0 nls -static -verify-sig >sys-apps/file-5.43:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 bzip2 -lzma -python python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 -seccomp -static-libs -verify-sig zlib >sys-apps/findutils-4.9.0:0 nls -selinux -static -test -verify-sig >sys-apps/gawk-5.1.1-r2:0 -mpfr nls readline -verify-sig >sys-apps/gentoo-functions-0.17:0 >sys-apps/grep-3.8:0 nls pcre -static -verify-sig >sys-apps/groff-1.22.4:0 -X -examples -uchardet >sys-apps/help2man-1.49.2:0 nls >sys-apps/install-xattr-0.8:0 >sys-apps/iproute2-6.0.0:0 -atm -berkdb -bpf -caps -elf iptables -libbsd -minimal -nfs -selinux split-usr >sys-apps/kbd-2.5.1:0 nls pam -test >sys-apps/kmod-30:0 -debug -doc lzma -pkcs7 -python python_targets_python3_10 python_targets_python3_8 python_targets_python3_9 -static-libs tools zlib zstd >sys-apps/less-608:0 pcre unicode >sys-apps/man-db-2.11.0:0 manpager nls seccomp -selinux -static-libs zlib >sys-apps/man-pages-6.01:0 l10n_cs l10n_da l10n_de l10n_el l10n_es l10n_fi l10n_fr l10n_hu l10n_id l10n_it l10n_ja l10n_mk l10n_nb l10n_nl l10n_pl l10n_pt-BR l10n_ro l10n_ru l10n_sr l10n_sv l10n_uk l10n_vi l10n_zh-CN >sys-apps/miscfiles-1.5-r4:0 -minimal >sys-apps/net-tools-2.10:0 arp hostname ipv6 -nis nls -plipconfig -selinux -slattach -static >sys-apps/openrc-0.45.2-r1:0 -audit -bash -debug ncurses netifrc -newnet pam -selinux -sysv-utils unicode >sys-apps/portage-3.0.38.1-r1:0 -apidoc -build -doc -gentoo-dev ipc native-extensions python_targets_pypy3 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 rsync-verify -selinux -test xattr >sys-apps/sandbox-2.29:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 nnp >sys-apps/sed-4.8:0 acl nls -selinux -static -verify-sig >sys-apps/shadow-4.12.3:0/4 acl -audit -bcrypt -cracklib nls pam -selinux -skey split-usr -su -verify-sig xattr >sys-apps/systemd-utils-251.6:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 acl -boot kmod -selinux split-usr -split-usr -sysusers -test tmpfiles udev >sys-apps/sysvinit-3.05:0 -ibm nls -selinux -static -verify-sig >sys-apps/texinfo-6.8:0 nls standalone -static >sys-apps/util-linux-2.38.1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -audit -build -caps cramfs -cryptsetup -fdformat hardlink -kill logger -magic ncurses nls pam -python python_targets_python3_10 python_targets_python3_8 python_targets_python3_9 readline -rtas -selinux -slang split-usr -static-libs su suid -systemd -test -tty-helpers -udev unicode -verify-sig >sys-apps/which-2.21:0 >sys-auth/elogind-246.10-r2:0 acl -audit cgroup-hybrid -debug -doc pam policykit -selinux -test >sys-auth/pambase-20220214:0 -caps -debug elogind -gnome-keyring -homed -minimal -mktemp nullok -pam_krb5 -pam_ssh passwdqc -pwhistory -pwquality -securetty -selinux sha512 -systemd -yescrypt >sys-auth/passwdqc-2.0.2-r1:0 >sys-auth/polkit-121:0 duktape -examples -gtk introspection -kde pam -selinux -systemd -test >sys-devel/autoconf-2.71-r4:2.71 -emacs >sys-devel/autoconf-archive-2022.09.03:0 >sys-devel/autoconf-wrapper-20220130:0 >sys-devel/automake-1.16.5:1.16 -test >sys-devel/automake-wrapper-11-r1:0 >sys-devel/bc-1.07.1-r5:0 -libedit readline -static >sys-devel/binutils-2.39-r4:2.39 -cet -default-gold -doc -gold -gprofng -multitarget nls -pgo plugins -static-libs -test -vanilla >sys-devel/binutils-config-5.4.1:0 native-symlinks >sys-devel/bison-3.8.2:0 -examples nls -static -test -verify-sig >sys-devel/flex-2.6.4-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 nls -static -test >sys-devel/gcc-12.2.1_p20221008:12 -ada -cet -custom-cflags cxx -d -debug -doc -fixed-point fortran -go graphite -hardened -jit -libssp lto multilib nls nptl -objc -objc++ -objc-gc openmp -pch -pgo pie sanitize ssp -systemtap -test -valgrind -vanilla -vtv -zstd >sys-devel/gcc-config-2.8:0 cc-wrappers native-symlinks >sys-devel/gettext-0.21.1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 acl -cvs cxx -doc -emacs -git -java -java ncurses nls openmp -static-libs -verify-sig >sys-devel/gnuconfig-20221007:0 >sys-devel/libtool-2.4.7:2 -vanilla >sys-devel/m4-1.4.19:0 -examples nls -verify-sig >sys-devel/make-4.3:0 -guile nls -static -verify-sig >sys-devel/patch-2.7.6-r4:0 -static -test -verify-sig xattr >sys-fs/e2fsprogs-1.46.5-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -cron -fuse -lto nls split-usr -static-libs -test tools >sys-fs/udev-init-scripts-35:0 >sys-kernel/installkernel-gentoo-5:0 -grub >sys-kernel/linux-headers-6.0:0 -headers-only >sys-libs/binutils-libs-2.39-r3:0/2.39 -64-bit-bfd -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -cet -multitarget nls -static-libs >sys-libs/gdbm-1.23:0/6 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 berkdb nls readline -static-libs -verify-sig >sys-libs/glibc-2.36-r5:2.2 -audit -caps -cet -compile-locales -crypt -custom-cflags -doc -gd -hash-sysv-compat -headers-only multiarch multilib -multilib-bootstrap -nscd -profile -selinux ssp stack-realign static-libs -suid -systemd -systemtap -test -vanilla >sys-libs/libcap-2.66:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 pam split-usr -static-libs -tools >sys-libs/libseccomp-2.5.4:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -experimental-loong -python python_targets_python3_10 python_targets_python3_8 python_targets_python3_9 -static-libs -test >sys-libs/libxcrypt-4.4.28-r2:0/1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 compat -headers-only split-usr -static-libs system -test >sys-libs/ncurses-6.3_p20220924-r1:0/6 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -ada cxx -debug -doc -gpm -minimal -profile split-usr stack-realign -static-libs -test tinfo -trace -verify-sig >sys-libs/pam-1.5.2-r3:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -audit -berkdb -debug filecaps -nis -selinux split-usr >sys-libs/readline-8.1_p2-r1:0/8 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 split-usr -static-libs unicode -utils -verify-sig >sys-libs/timezone-data-2022e:0 -leaps-timezone nls -zic-slim >sys-libs/zlib-1.2.13:0/1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 minizip split-usr -static-libs -verify-sig >sys-process/procps-3.3.17-r1:0/8 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 elogind kill -modern-top ncurses nls -selinux split-usr -static-libs -systemd -test unicode >sys-process/psmisc-23.4-r1:0 -X ipv6 nls -selinux >virtual/acl-0-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >virtual/awk-1:0 >virtual/dev-manager-0-r2:0 >virtual/editor-0-r3:0 >virtual/fortran-0-r1:0 openmp >virtual/jdk-17:17 -headless-awt >virtual/jre-17:17 >virtual/libc-1-r1:0 >virtual/libcrypt-2-r1:0/2 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -static-libs >virtual/libelf-3-r1:0/1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 >virtual/libiconv-0-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 >virtual/libintl-0-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 >virtual/libudev-232-r7:0/1 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -systemd >virtual/man-0-r4:0 >virtual/os-headers-0-r2:0 >virtual/package-manager-1:0 >virtual/pager-0-r1:0 >virtual/perl-Carp-1.520.0-r2:0 >virtual/perl-Compress-Raw-Bzip2-2.103.0-r2:0 >virtual/perl-Compress-Raw-Zlib-2.202.0:0 >virtual/perl-CPAN-2.330.0:0 >virtual/perl-CPAN-Meta-2.150.10-r6:0 >virtual/perl-CPAN-Meta-Requirements-2.140.0-r8:0 >virtual/perl-CPAN-Meta-YAML-0.18.0-r8:0 >virtual/perl-Data-Dumper-2.184.0:0 >virtual/perl-Digest-MD5-2.580.0-r1:0 >virtual/perl-Encode-3.170.0:0 >virtual/perl-Exporter-5.770.0:0 >virtual/perl-ExtUtils-CBuilder-0.280.236-r1:0 >virtual/perl-ExtUtils-Install-2.200.0-r1:0 >virtual/perl-ExtUtils-MakeMaker-7.640.0:0 >virtual/perl-ExtUtils-Manifest-1.730.0-r1:0 >virtual/perl-ExtUtils-ParseXS-3.450.0:0 >virtual/perl-File-Path-2.180.0-r1:0 >virtual/perl-File-Spec-3.840.0:0 >virtual/perl-File-Temp-0.231.100:0 >virtual/perl-Getopt-Long-2.520.0-r1:0 >virtual/perl-IO-1.500.0:0 >virtual/perl-IO-Compress-2.106.0:0 >virtual/perl-IO-Socket-IP-0.410.0-r1:0 >virtual/perl-JSON-PP-4.70.0:0 >virtual/perl-libnet-3.140.0:0 ssl >virtual/perl-MIME-Base64-3.160.0-r1:0 >virtual/perl-Module-Metadata-1.0.37-r2:0 >virtual/perl-parent-0.238.0-r2:0 >virtual/perl-Parse-CPAN-Meta-2.150.10-r6:0 >virtual/perl-Perl-OSType-1.10.0-r6:0 >virtual/perl-podlators-4.140.0-r3:0 >virtual/perl-Scalar-List-Utils-1.620.0:0 >virtual/perl-Test-Harness-3.440.0:0 >virtual/perl-Text-ParseWords-3.310.0:0 >virtual/perl-Time-Local-1.300.0-r1:0 >virtual/perl-version-0.992.900:0 >virtual/perl-XSLoader-0.310.0:0 >virtual/pkgconfig-2-r1:0 >virtual/service-manager-1:0 >virtual/ssh-0-r1:0 -minimal >virtual/tmpfiles-0-r3:0 >virtual/ttf-fonts-1-r2:0 >virtual/udev-217-r5:0 >virtual/w3m-1:0 >virtual/yacc-0:0 >www-client/pybugz-0.13-r2:0 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 >www-client/w3m-0.5.3_p20220429-r1:0 -X -fbcon -gdk-pixbuf -gpm -imlib l10n_ja -lynxkeymap nls -nntp ssl unicode -xface >x11-apps/xprop-1.2.5:0 >x11-apps/xset-1.2.4-r1:0 >x11-base/xcb-proto-1.15.2:0 python_targets_python3_10 -python_targets_python3_11 python_targets_python3_8 python_targets_python3_9 >x11-base/xorg-proto-2022.2:0 -test >x11-libs/cairo-1.16.0-r6:0 -X -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -aqua -debug -gles2-only glib -opengl -static-libs svg -utils -valgrind >x11-libs/libICE-1.0.10-r1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 ipv6 >x11-libs/libSM-1.2.3-r1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -doc ipv6 uuid >x11-libs/libX11-1.8.1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc -test >x11-libs/libXau-1.0.10:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/libxcb-1.15-r1:0/1.12 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc -doc -selinux -test xkb >x11-libs/libXdmcp-1.1.3-r1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/libXext-1.3.4:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/libXfixes-6.0.0:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/libXi-1.8:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/libXmu-1.1.4:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/libXrender-0.9.10-r2:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 abi_x86_32 abi_x86_64 -abi_x86_x32 >x11-libs/libXt-1.2.1:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -doc -test >x11-libs/libXtst-1.2.4:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -doc >x11-libs/pixman-0.40.0:0 -abi_mips_n32 -abi_mips_n64 -abi_mips_o32 -abi_s390_32 -abi_s390_64 -abi_x86_32 abi_x86_64 -abi_x86_x32 -cpu_flags_arm_iwmmxt -cpu_flags_arm_iwmmxt2 -cpu_flags_arm_neon -cpu_flags_ppc_altivec cpu_flags_x86_mmxext cpu_flags_x86_sse2 cpu_flags_x86_ssse3 -loongson2f -static-libs -test >x11-libs/xtrans-1.4.0:0 -doc >x11-misc/compose-tables-1.8.1:0 >x11-misc/shared-mime-info-2.2:0 -test >x11-misc/xdg-utils-1.1.3_p20210805:0 -dbus -doc -gnome > > >####################### ># build.log # >####################### * Using following Fortran compiler: > * F77: x86_64-pc-linux-gnu-gfortran > * FC: x86_64-pc-linux-gnu-gfortran >>>> Unpacking source... >>>> Unpacking tinker-8.2.1.tar.gz to /var/tmp/portage/sci-chemistry/tinker-8.2.1/work >>>> Source unpacked in /var/tmp/portage/sci-chemistry/tinker-8.2.1/work >>>> Preparing source in /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source ... >>>> Source prepared. >>>> Configuring source in /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source ... >>>> Source configured. >>>> Compiling source in /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source ... >make -j16 -f ../make/Makefile F77=x86_64-pc-linux-gnu-gfortran 'CC=x86_64-pc-linux-gnu-gcc -c' F77FLAGS=-c 'OPTFLAGS=-O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp' 'LINKFLAGS=-Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/' 'INCLUDEDIR=-I/include -I/include/linux -I/usr/include' 'LIBS=-lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 ' all >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp analyz.f -o analyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sizes.f -o sizes.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp energi.f -o energi.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp files.f -o files.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp inform.f -o inform.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp iounit.f -o iounit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp katoms.f -o katoms.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mutant.f -o mutant.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp potent.f -o potent.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp units.f -o units.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp usage.f -o usage.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp action.f -o action.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp keys.f -o keys.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp align.f -o align.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bound.f -o bound.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp group.f -o group.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp inter.f -o inter.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp limits.f -o limits.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp vdwpot.f -o vdwpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp angang.f -o angang.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp angbnd.f -o angbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp angpot.f -o angpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp angtor.f -o angtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp atomid.f -o atomid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bitor.f -o bitor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bndstr.f -o bndstr.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp boxes.f -o boxes.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp charge.f -o charge.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp chgpot.f -o chgpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp couple.f -o couple.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp dipole.f -o dipole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ewald.f -o ewald.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp fields.f -o fields.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp improp.f -o improp.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp imptor.f -o imptor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp korbs.f -o korbs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ktrtor.f -o ktrtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kvdws.f -o kvdws.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp math.f -o math.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp molcul.f -o molcul.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp moment.f -o moment.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mpole.f -o mpole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp opbend.f -o opbend.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp opdist.f -o opdist.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp piorbs.f -o piorbs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pistuf.f -o pistuf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pitors.f -o pitors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pme.f -o pme.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp polar.f -o polar.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp polgrp.f -o polgrp.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp solute.f -o solute.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp strbnd.f -o strbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp strtor.f -o strtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp tors.f -o tors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp tortor.f -o tortor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp urey.f -o urey.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp vdw.f -o vdw.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp virial.f -o virial.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp atmlst.f -o atmlst.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bath.f -o bath.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mdstuf.f -o mdstuf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp warp.f -o warp.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp titles.f -o titles.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp argue.f -o argue.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ascii.f -o ascii.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp freeze.f -o freeze.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ielscf.f -o ielscf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp moldyn.f -o moldyn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bicubic.f -o bicubic.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bndpot.f -o bndpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp deriv.f -o deriv.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pbstuf.f -o pbstuf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp calendar.f -o calendar.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp cell.f -o cell.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp center.f -o center.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp chkring.f -o chkring.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp cholesky.f -o cholesky.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp chrono.f -o chrono.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp chunks.f -o chunks.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp column.f -o column.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp command.f -o command.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp zclose.f -o zclose.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp zcoord.f -o zcoord.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp faces.f -o faces.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp output.f -o output.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp cspline.f -o cspline.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hescut.f -o hescut.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp neigh.f -o neigh.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp polpot.f -o polpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp tarray.f -o tarray.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp deflate.f -o deflate.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp diagq.f -o diagq.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp disgeo.f -o disgeo.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp refer.f -o refer.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp restrn.f -o restrn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp dma.f -o dma.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp document.f -o document.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp domega.f -o domega.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp stodyn.f -o stodyn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hessn.f -o hessn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp torpot.f -o torpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp light.f -o light.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp shunt.f -o shunt.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp minima.f -o minima.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kchrge.f -o kchrge.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emetal2.f -o emetal2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mplpot.f -o mplpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mrecip.f -o mrecip.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rigid.f -o rigid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp erf.f -o erf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rxnfld.f -o rxnfld.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rxnpot.f -o rxnpot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp erxnfld2.f -o erxnfld2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gkstuf.f -o gkstuf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hpmf.f -o hpmf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nonpol.f -o nonpol.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp urypot.f -o urypot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp extra.f -o extra.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp fatal.f -o fatal.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp fft.f -o fft.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp openmp.f -o openmp.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp fftpack.f -o fftpack.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp field.f -o field.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp fracs.f -o fracs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kpolr.f -o kpolr.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp merck.f -o merck.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp omega.f -o omega.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp orbits.f -o orbits.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp paths.f -o paths.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pdb.f -o pdb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp potfit.f -o potfit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp qmstuf.f -o qmstuf.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rgddyn.f -o rgddyn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ring.f -o ring.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rotbnd.f -o rotbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp socket.f -o socket.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp syntrn.f -o syntrn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp uprior.f -o uprior.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp usolve.f -o usolve.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp vibs.f -o vibs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp freeunit.f -o freeunit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getkey.f -o getkey.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getmol.f -o getmol.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getmol2.f -o getmol2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getnumb.f -o getnumb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getpdb.f -o getpdb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp params.f -o params.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getstring.f -o getstring.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gettext.f -o gettext.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getword.f -o getword.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getxyz.f -o getxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp groups.f -o groups.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hessrot.f -o hessrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kangs.f -o kangs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kbonds.f -o kbonds.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kdipol.f -o kdipol.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kitors.f -o kitors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kstbnd.f -o kstbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ksttor.f -o ksttor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ktorsn.f -o ktorsn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp image.f -o image.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp impose.f -o impose.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ptable.f -o ptable.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp linmin.f -o linmin.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp precis.f -o precis.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp scales.f -o scales.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sequen.f -o sequen.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kanang.f -o kanang.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kantor.f -o kantor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp khbond.f -o khbond.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kiprop.f -o kiprop.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kmulti.f -o kmulti.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kopbnd.f -o kopbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kopdst.f -o kopdst.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kpitor.f -o kpitor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kurybr.f -o kurybr.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kvdwpr.f -o kvdwpr.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp resdue.f -o resdue.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp intxyz.f -o intxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp invbeta.f -o invbeta.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp invert.f -o invert.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp jacobi.f -o jacobi.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kextra.f -o kextra.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kmetal.f -o kmetal.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp lattice.f -o lattice.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp lbfgs.f -o lbfgs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp lights.f -o lights.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp maxwell.f -o maxwell.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mechanic.f -o mechanic.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp minirot.f -o minirot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp minrigid.f -o minrigid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp molxyz.f -o molxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp newtrot.f -o newtrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nextarg.f -o nextarg.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nexttext.f -o nexttext.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nspline.f -o nspline.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nucleo.f -o nucleo.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp number.f -o number.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp numeral.f -o numeral.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ocvm.f -o ocvm.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp openend.f -o openend.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp optirot.f -o optirot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp optrigid.f -o optrigid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp orthog.f -o orthog.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp overlap.f -o overlap.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp phipsi.f -o phipsi.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pmpb.f -o pmpb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp precise.f -o precise.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prmedit.f -o prmedit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prmkey.f -o prmkey.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp promo.f -o promo.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prterr.f -o prterr.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtpdb.f -o prtpdb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtprm.f -o prtprm.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtseq.f -o prtseq.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp tree.f -o tree.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp qrfact.f -o qrfact.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp quatfit.f -o quatfit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp random.f -o random.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readgau.f -o readgau.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readpdb.f -o readpdb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readprm.f -o readprm.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readseq.f -o readseq.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp replica.f -o replica.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rmsfit.f -o rmsfit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp search.f -o search.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp server.f -o server.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sigmoid.f -o sigmoid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp simplex.f -o simplex.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sort.f -o sort.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp spectrum.f -o spectrum.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp square.f -o square.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp suffix.f -o suffix.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp switch.f -o switch.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sybylxyz.f -o sybylxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp testrot.f -o testrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp timerot.f -o timerot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp torphase.f -o torphase.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp trimtext.f -o trimtext.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp unitcell.f -o unitcell.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp valfit.f -o valfit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp version.f -o version.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp vibrot.f -o vibrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xtals.f -o xtals.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xyzint.f -o xyzint.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xyzsybyl.f -o xyzsybyl.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp atoms.f -o atoms.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp basefile.f -o basefile.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp clock.f -o clock.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp control.f -o control.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp energy.f -o energy.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopbend.f -o eopbend.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopbend1.f -o eopbend1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopbend2.f -o eopbend2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopbend3.f -o eopbend3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopdist.f -o eopdist.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopdist1.f -o eopdist1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopdist2.f -o eopdist2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eopdist3.f -o eopdist3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epitors.f -o epitors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epitors1.f -o epitors1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epitors2.f -o epitors2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epitors3.f -o epitors3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epolar.f -o epolar.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epolar1.f -o epolar1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epolar2.f -o epolar2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp epolar3.f -o epolar3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp erxnfld.f -o erxnfld.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp erxnfld1.f -o erxnfld1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp erxnfld3.f -o erxnfld3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp esolv.f -o esolv.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp esolv1.f -o esolv1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp esolv2.f -o esolv2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp esolv3.f -o esolv3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrbnd.f -o estrbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrbnd1.f -o estrbnd1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrbnd2.f -o estrbnd2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrbnd3.f -o estrbnd3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrtor.f -o estrtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrtor1.f -o estrtor1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrtor2.f -o estrtor2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp estrtor3.f -o estrtor3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etors.f -o etors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etors1.f -o etors1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etors2.f -o etors2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etors3.f -o etors3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etortor.f -o etortor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etortor1.f -o etortor1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etortor2.f -o etortor2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp etortor3.f -o etortor3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eurey.f -o eurey.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eurey1.f -o eurey1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eurey2.f -o eurey2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eurey3.f -o eurey3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp evcorr.f -o evcorr.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp extra1.f -o extra1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp extra2.f -o extra2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp extra3.f -o extra3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp fft3d.f -o fft3d.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp final.f -o final.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp flatten.f -o flatten.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gda.f -o gda.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp geometry.f -o geometry.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getint.f -o getint.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getprm.f -o getprm.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp getref.f -o getref.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ghmcstep.f -o ghmcstep.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gradient.f -o gradient.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gradrgd.f -o gradrgd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gradrot.f -o gradrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp grpline.f -o grpline.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp gyrate.f -o gyrate.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hessian.f -o hessian.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hessrgd.f -o hessrgd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp hybrid.f -o hybrid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp induce.f -o induce.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp inertia.f -o inertia.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp initatom.f -o initatom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp initial.f -o initial.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp initprm.f -o initprm.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp initres.f -o initres.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp initrot.f -o initrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp insert.f -o insert.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp intedit.f -o intedit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kangang.f -o kangang.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kangle.f -o kangle.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kangtor.f -o kangtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp katom.f -o katom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kbond.f -o kbond.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kcharge.f -o kcharge.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kdipole.f -o kdipole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kewald.f -o kewald.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kgeom.f -o kgeom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kimprop.f -o kimprop.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kimptor.f -o kimptor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kinetic.f -o kinetic.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kmpole.f -o kmpole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kopbend.f -o kopbend.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kopdist.f -o kopdist.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp korbit.f -o korbit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kpitors.f -o kpitors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kpolar.f -o kpolar.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ksolv.f -o ksolv.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kstrbnd.f -o kstrbnd.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kstrtor.f -o kstrtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ktors.f -o ktors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ktortor.f -o ktortor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kurey.f -o kurey.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp kvdw.f -o kvdw.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp makeint.f -o makeint.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp makeref.f -o makeref.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp makexyz.f -o makexyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mdinit.f -o mdinit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mdrest.f -o mdrest.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mdsave.f -o mdsave.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mdstat.f -o mdstat.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp merge.f -o merge.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp minimize.f -o minimize.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp molecule.f -o molecule.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp moments.f -o moments.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp monte.f -o monte.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp mutate.f -o mutate.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nblist.f -o nblist.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp newton.f -o newton.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nose.f -o nose.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp nucleic.f -o nucleic.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp numgrad.f -o numgrad.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp optimize.f -o optimize.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp optsave.f -o optsave.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp orbital.f -o orbital.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp orient.f -o orient.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp path.f -o path.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pdbxyz.f -o pdbxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp picalc.f -o picalc.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pmestuff.f -o pmestuff.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp polarize.f -o polarize.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp poledit.f -o poledit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp polymer.f -o polymer.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp potential.f -o potential.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pressure.f -o pressure.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp protein.f -o protein.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtdyn.f -o prtdyn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtint.f -o prtint.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtmol2.f -o prtmol2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp prtxyz.f -o prtxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pss.f -o pss.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pssrigid.f -o pssrigid.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp pssrot.f -o pssrot.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp radial.f -o radial.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rattle.f -o rattle.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readdyn.f -o readdyn.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readint.f -o readint.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readmol.f -o readmol.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readmol2.f -o readmol2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp readxyz.f -o readxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp respa.f -o respa.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rgdstep.f -o rgdstep.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rings.f -o rings.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rotlist.f -o rotlist.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp rotpole.f -o rotpole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp saddle.f -o saddle.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp scan.f -o scan.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sdstep.f -o sdstep.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp shakeup.f -o shakeup.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sktstuff.f -o sktstuff.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp sniffer.f -o sniffer.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp spacefill.f -o spacefill.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp superpose.f -o superpose.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp surface.f -o surface.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp surfatom.f -o surfatom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp temper.f -o temper.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp testgrad.f -o testgrad.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp testhess.f -o testhess.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp testpair.f -o testpair.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp testpol.f -o testpol.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp timer.f -o timer.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp tncg.f -o tncg.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp torque.f -o torque.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp torsfit.f -o torsfit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp torsions.f -o torsions.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp valence.f -o valence.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp verlet.f -o verlet.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp vibbig.f -o vibbig.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp vibrate.f -o vibrate.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp volume.f -o volume.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xtalfit.f -o xtalfit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xtalmin.f -o xtalmin.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xyzatm.f -o xyzatm.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xyzedit.f -o xyzedit.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp xyzpdb.f -o xyzpdb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp zatom.f -o zatom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp alchemy.f -o alchemy.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp active.f -o active.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp analysis.f -o analysis.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp analyze.f -o analyze.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp angles.f -o angles.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp anneal.f -o anneal.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp archive.f -o archive.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp attach.f -o attach.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bar.f -o bar.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp beeman.f -o beeman.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bitors.f -o bitors.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bonds.f -o bonds.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp born.f -o born.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bounds.f -o bounds.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp bussi.f -o bussi.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp chkpole.f -o chkpole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp chkxyz.f -o chkxyz.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp cluster.f -o cluster.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp connect.f -o connect.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp connolly.f -o connolly.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp correlate.f -o correlate.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp crystal.f -o crystal.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp cutoffs.f -o cutoffs.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp delete.f -o delete.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp diffeq.f -o diffeq.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp diffuse.f -o diffuse.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp distgeom.f -o distgeom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp dynamic.f -o dynamic.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangang.f -o eangang.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangang1.f -o eangang1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangang2.f -o eangang2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangang3.f -o eangang3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangle.f -o eangle.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangle1.f -o eangle1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangle2.f -o eangle2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangle3.f -o eangle3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangtor.f -o eangtor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangtor1.f -o eangtor1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangtor2.f -o eangtor2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eangtor3.f -o eangtor3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebond.f -o ebond.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebond1.f -o ebond1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebond2.f -o ebond2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebond3.f -o ebond3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebuck.f -o ebuck.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebuck1.f -o ebuck1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebuck2.f -o ebuck2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ebuck3.f -o ebuck3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echarge.f -o echarge.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echarge1.f -o echarge1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echarge2.f -o echarge2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echarge3.f -o echarge3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echgdpl.f -o echgdpl.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echgdpl1.f -o echgdpl1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echgdpl2.f -o echgdpl2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp echgdpl3.f -o echgdpl3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp edipole.f -o edipole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp edipole1.f -o edipole1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp edipole2.f -o edipole2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp edipole3.f -o edipole3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egauss.f -o egauss.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egauss1.f -o egauss1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egauss2.f -o egauss2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egauss3.f -o egauss3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egeom.f -o egeom.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egeom1.f -o egeom1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egeom2.f -o egeom2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp egeom3.f -o egeom3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ehal.f -o ehal.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ehal1.f -o ehal1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ehal2.f -o ehal2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp ehal3.f -o ehal3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimprop.f -o eimprop.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimprop1.f -o eimprop1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimprop2.f -o eimprop2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimprop3.f -o eimprop3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimptor.f -o eimptor.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimptor1.f -o eimptor1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimptor2.f -o eimptor2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp eimptor3.f -o eimptor3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp elj.f -o elj.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp elj1.f -o elj1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp elj2.f -o elj2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp elj3.f -o elj3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp embed.f -o embed.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emetal.f -o emetal.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emetal1.f -o emetal1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emetal3.f -o emetal3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emm3hb.f -o emm3hb.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emm3hb1.f -o emm3hb1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emm3hb2.f -o emm3hb2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp emm3hb3.f -o emm3hb3.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp empole.f -o empole.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp empole1.f -o empole1.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp empole2.f -o empole2.o >x86_64-pc-linux-gnu-gfortran -c -O2 -pipe -march=x86-64 -frecord-gcc-switches -fno-diagnostics-color -fmessage-length=0 -flto -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing -fopenmp empole3.f -o empole3.o >ar -crusv libtinker.a \ >action.o \ >active.o \ >align.o \ >analysis.o \ >analyz.o \ >angang.o \ >angbnd.o \ >angles.o \ >angpot.o \ >angtor.o \ >argue.o \ >ascii.o \ >atmlst.o \ >atomid.o \ >atoms.o \ >attach.o \ >basefile.o \ >bath.o \ >beeman.o \ >bicubic.o \ >bitor.o \ >bitors.o \ >bndpot.o \ >bndstr.o \ >bonds.o \ >born.o \ >bound.o \ >bounds.o \ >boxes.o \ >bussi.o \ >calendar.o \ >cell.o \ >center.o \ >charge.o \ >chgpot.o \ >chkpole.o \ >chkring.o \ >chkxyz.o \ >cholesky.o \ >chrono.o \ >chunks.o \ >clock.o \ >cluster.o \ >column.o \ >command.o \ >connect.o \ >connolly.o \ >control.o \ >couple.o \ >cspline.o \ >cutoffs.o \ >deflate.o \ >delete.o \ >deriv.o \ >diagq.o \ >diffeq.o \ >dipole.o \ >disgeo.o \ >dma.o \ >domega.o \ >eangang.o \ >eangang1.o \ >eangang2.o \ >eangang3.o \ >eangle.o \ >eangle1.o \ >eangle2.o \ >eangle3.o \ >eangtor.o \ >eangtor1.o \ >eangtor2.o \ >eangtor3.o \ >ebond.o \ >ebond1.o \ >ebond2.o \ >ebond3.o \ >ebuck.o \ >ebuck1.o \ >ebuck2.o \ >ebuck3.o \ >echarge.o \ >echarge1.o \ >echarge2.o \ >echarge3.o \ >echgdpl.o \ >echgdpl1.o \ >echgdpl2.o \ >echgdpl3.o \ >edipole.o \ >edipole1.o \ >edipole2.o \ >edipole3.o \ >egauss.o \ >egauss1.o \ >egauss2.o \ >egauss3.o \ >egeom.o \ >egeom1.o \ >egeom2.o \ >egeom3.o \ >ehal.o \ >ehal1.o \ >ehal2.o \ >ehal3.o \ >eimprop.o \ >eimprop1.o \ >eimprop2.o \ >eimprop3.o \ >eimptor.o \ >eimptor1.o \ >eimptor2.o \ >eimptor3.o \ >elj.o \ >elj1.o \ >elj2.o \ >elj3.o \ >embed.o \ >emetal.o \ >emetal1.o \ >emetal2.o \ >emetal3.o \ >emm3hb.o \ >emm3hb1.o \ >emm3hb2.o \ >emm3hb3.o \ >empole.o \ >empole1.o \ >empole2.o \ >empole3.o \ >energi.o \ >energy.o \ >eopbend.o \ >eopbend1.o \ >eopbend2.o \ >eopbend3.o \ >eopdist.o \ >eopdist1.o \ >eopdist2.o \ >eopdist3.o \ >epitors.o \ >epitors1.o \ >epitors2.o \ >epitors3.o \ >epolar.o \ >epolar1.o \ >epolar2.o \ >epolar3.o \ >erf.o \ >erxnfld.o \ >erxnfld1.o \ >erxnfld2.o \ >erxnfld3.o \ >esolv.o \ >esolv1.o \ >esolv2.o \ >esolv3.o \ >estrbnd.o \ >estrbnd1.o \ >estrbnd2.o \ >estrbnd3.o \ >estrtor.o \ >estrtor1.o \ >estrtor2.o \ >estrtor3.o \ >etors.o \ >etors1.o \ >etors2.o \ >etors3.o \ >etortor.o \ >etortor1.o \ >etortor2.o \ >etortor3.o \ >eurey.o \ >eurey1.o \ >eurey2.o \ >eurey3.o \ >evcorr.o \ >ewald.o \ >extra.o \ >extra1.o \ >extra2.o \ >extra3.o \ >faces.o \ >fatal.o \ >fft.o \ >fft3d.o \ >fftpack.o \ >field.o \ >fields.o \ >files.o \ >final.o \ >flatten.o \ >fracs.o \ >freeunit.o \ >freeze.o \ >geometry.o \ >getint.o \ >getkey.o \ >getmol.o \ >getmol2.o \ >getnumb.o \ >getpdb.o \ >getprm.o \ >getref.o \ >getstring.o \ >gettext.o \ >getword.o \ >getxyz.o \ >ghmcstep.o \ >gkstuf.o \ >gradient.o \ >gradrgd.o \ >gradrot.o \ >group.o \ >groups.o \ >grpline.o \ >gyrate.o \ >hescut.o \ >hessian.o \ >hessn.o \ >hessrgd.o \ >hessrot.o \ >hpmf.o \ >hybrid.o \ >ielscf.o \ >image.o \ >impose.o \ >improp.o \ >imptor.o \ >induce.o \ >inertia.o \ >inform.o \ >initatom.o \ >initial.o \ >initprm.o \ >initres.o \ >initrot.o \ >insert.o \ >inter.o \ >invbeta.o \ >invert.o \ >iounit.o \ >jacobi.o \ >kanang.o \ >kangang.o \ >kangle.o \ >kangs.o \ >kangtor.o \ >kantor.o \ >katom.o \ >katoms.o \ >kbond.o \ >kbonds.o \ >kcharge.o \ >kchrge.o \ >kdipol.o \ >kdipole.o \ >kewald.o \ >kextra.o \ >keys.o \ >kgeom.o \ >khbond.o \ >kimprop.o \ >kimptor.o \ >kinetic.o \ >kiprop.o \ >kitors.o \ >kmetal.o \ >kmpole.o \ >kmulti.o \ >kopbend.o \ >kopbnd.o \ >kopdist.o \ >kopdst.o \ >korbit.o \ >korbs.o \ >kpitor.o \ >kpitors.o \ >kpolar.o \ >kpolr.o \ >ksolv.o \ >kstbnd.o \ >kstrbnd.o \ >kstrtor.o \ >ksttor.o \ >ktors.o \ >ktorsn.o \ >ktortor.o \ >ktrtor.o \ >kurey.o \ >kurybr.o \ >kvdw.o \ >kvdwpr.o \ >kvdws.o \ >lattice.o \ >lbfgs.o \ >light.o \ >lights.o \ >limits.o \ >linmin.o \ >makeint.o \ >makeref.o \ >makexyz.o \ >math.o \ >maxwell.o \ >mdinit.o \ >mdrest.o \ >mdsave.o \ >mdstat.o \ >mdstuf.o \ >mechanic.o \ >merck.o \ >merge.o \ >minima.o \ >molcul.o \ >moldyn.o \ >molecule.o \ >moment.o \ >moments.o \ >mplpot.o \ >mpole.o \ >mrecip.o \ >mutant.o \ >mutate.o \ >nblist.o \ >neigh.o \ >nextarg.o \ >nexttext.o \ >nonpol.o \ >nose.o \ >nspline.o \ >nucleo.o \ >number.o \ >numeral.o \ >numgrad.o \ >ocvm.o \ >omega.o \ >opbend.o \ >opdist.o \ >openend.o \ >openmp.o \ >optsave.o \ >orbital.o \ >orbits.o \ >orient.o \ >orthog.o \ >output.o \ >overlap.o \ >params.o \ >paths.o \ >pbstuf.o \ >pdb.o \ >phipsi.o \ >picalc.o \ >piorbs.o \ >pistuf.o \ >pitors.o \ >pme.o \ >pmestuff.o \ >pmpb.o \ >polar.o \ >polgrp.o \ >polpot.o \ >polymer.o \ >potent.o \ >potfit.o \ >precis.o \ >precise.o \ >pressure.o \ >prmkey.o \ >promo.o \ >prtdyn.o \ >prterr.o \ >prtint.o \ >prtmol2.o \ >prtpdb.o \ >prtprm.o \ >prtseq.o \ >prtxyz.o \ >ptable.o \ >qmstuf.o \ >qrfact.o \ >quatfit.o \ >random.o \ >rattle.o \ >readdyn.o \ >readgau.o \ >readint.o \ >readmol.o \ >readmol2.o \ >readpdb.o \ >readprm.o \ >readseq.o \ >readxyz.o \ >refer.o \ >replica.o \ >resdue.o \ >respa.o \ >restrn.o \ >rgddyn.o \ >rgdstep.o \ >rigid.o \ >ring.o \ >rings.o \ >rmsfit.o \ >rotbnd.o \ >rotlist.o \ >rotpole.o \ >rxnfld.o \ >rxnpot.o \ >scales.o \ >sdstep.o \ >search.o \ >sequen.o \ >server.o \ >shakeup.o \ >shunt.o \ >sigmoid.o \ >simplex.o \ >sizes.o \ >sktstuff.o \ >socket.o \ >solute.o \ >sort.o \ >square.o \ >stodyn.o \ >strbnd.o \ >strtor.o \ >suffix.o \ >surface.o \ >surfatom.o \ >switch.o \ >syntrn.o \ >tarray.o \ >temper.o \ >titles.o \ >tncg.o \ >torphase.o \ >torpot.o \ >torque.o \ >tors.o \ >torsions.o \ >tortor.o \ >tree.o \ >trimtext.o \ >unitcell.o \ >units.o \ >uprior.o \ >urey.o \ >urypot.o \ >usage.o \ >usolve.o \ >valfit.o \ >vdw.o \ >vdwpot.o \ >verlet.o \ >version.o \ >vibs.o \ >virial.o \ >volume.o \ >warp.o \ >xtals.o \ >xyzatm.o \ >zatom.o \ >zclose.o \ >zcoord.o >a - action.o >a - active.o >a - align.o >a - analysis.o >a - analyz.o >a - angang.o >a - angbnd.o >a - angles.o >a - angpot.o >a - angtor.o >a - argue.o >a - ascii.o >a - atmlst.o >a - atomid.o >a - atoms.o >a - attach.o >a - basefile.o >a - bath.o >a - beeman.o >a - bicubic.o >a - bitor.o >a - bitors.o >a - bndpot.o >a - bndstr.o >a - bonds.o >a - born.o >a - bound.o >a - bounds.o >a - boxes.o >a - bussi.o >a - calendar.o >a - cell.o >a - center.o >a - charge.o >a - chgpot.o >a - chkpole.o >a - chkring.o >a - chkxyz.o >a - cholesky.o >a - chrono.o >a - chunks.o >a - clock.o >a - cluster.o >a - column.o >a - command.o >a - connect.o >a - connolly.o >a - control.o >a - couple.o >a - cspline.o >a - cutoffs.o >a - deflate.o >a - delete.o >a - deriv.o >a - diagq.o >a - diffeq.o >a - dipole.o >a - disgeo.o >a - dma.o >a - domega.o >a - eangang.o >a - eangang1.o >a - eangang2.o >a - eangang3.o >a - eangle.o >a - eangle1.o >a - eangle2.o >a - eangle3.o >a - eangtor.o >a - eangtor1.o >a - eangtor2.o >a - eangtor3.o >a - ebond.o >a - ebond1.o >a - ebond2.o >a - ebond3.o >a - ebuck.o >a - ebuck1.o >a - ebuck2.o >a - ebuck3.o >a - echarge.o >a - echarge1.o >a - echarge2.o >a - echarge3.o >a - echgdpl.o >a - echgdpl1.o >a - echgdpl2.o >a - echgdpl3.o >a - edipole.o >a - edipole1.o >a - edipole2.o >a - edipole3.o >a - egauss.o >a - egauss1.o >a - egauss2.o >a - egauss3.o >a - egeom.o >a - egeom1.o >a - egeom2.o >a - egeom3.o >a - ehal.o >a - ehal1.o >a - ehal2.o >a - ehal3.o >a - eimprop.o >a - eimprop1.o >a - eimprop2.o >a - eimprop3.o >a - eimptor.o >a - eimptor1.o >a - eimptor2.o >a - eimptor3.o >a - elj.o >a - elj1.o >a - elj2.o >a - elj3.o >a - embed.o >a - emetal.o >a - emetal1.o >a - emetal2.o >a - emetal3.o >a - emm3hb.o >a - emm3hb1.o >a - emm3hb2.o >a - emm3hb3.o >a - empole.o >a - empole1.o >a - empole2.o >a - empole3.o >a - energi.o >a - energy.o >a - eopbend.o >a - eopbend1.o >a - eopbend2.o >a - eopbend3.o >a - eopdist.o >a - eopdist1.o >a - eopdist2.o >a - eopdist3.o >a - epitors.o >a - epitors1.o >a - epitors2.o >a - epitors3.o >a - epolar.o >a - epolar1.o >a - epolar2.o >a - epolar3.o >a - erf.o >a - erxnfld.o >a - erxnfld1.o >a - erxnfld2.o >a - erxnfld3.o >a - esolv.o >a - esolv1.o >a - esolv2.o >a - esolv3.o >a - estrbnd.o >a - estrbnd1.o >a - estrbnd2.o >a - estrbnd3.o >a - estrtor.o >a - estrtor1.o >a - estrtor2.o >a - estrtor3.o >a - etors.o >a - etors1.o >a - etors2.o >a - etors3.o >a - etortor.o >a - etortor1.o >a - etortor2.o >a - etortor3.o >a - eurey.o >a - eurey1.o >a - eurey2.o >a - eurey3.o >a - evcorr.o >a - ewald.o >a - extra.o >a - extra1.o >a - extra2.o >a - extra3.o >a - faces.o >a - fatal.o >a - fft.o >a - fft3d.o >a - fftpack.o >a - field.o >a - fields.o >a - files.o >a - final.o >a - flatten.o >a - fracs.o >a - freeunit.o >a - freeze.o >a - geometry.o >a - getint.o >a - getkey.o >a - getmol.o >a - getmol2.o >a - getnumb.o >a - getpdb.o >a - getprm.o >a - getref.o >a - getstring.o >a - gettext.o >a - getword.o >a - getxyz.o >a - ghmcstep.o >a - gkstuf.o >a - gradient.o >a - gradrgd.o >a - gradrot.o >a - group.o >a - groups.o >a - grpline.o >a - gyrate.o >a - hescut.o >a - hessian.o >a - hessn.o >a - hessrgd.o >a - hessrot.o >a - hpmf.o >a - hybrid.o >a - ielscf.o >a - image.o >a - impose.o >a - improp.o >a - imptor.o >a - induce.o >a - inertia.o >a - inform.o >a - initatom.o >a - initial.o >a - initprm.o >a - initres.o >a - initrot.o >a - insert.o >a - inter.o >a - invbeta.o >a - invert.o >a - iounit.o >a - jacobi.o >a - kanang.o >a - kangang.o >a - kangle.o >a - kangs.o >a - kangtor.o >a - kantor.o >a - katom.o >a - katoms.o >a - kbond.o >a - kbonds.o >a - kcharge.o >a - kchrge.o >a - kdipol.o >a - kdipole.o >a - kewald.o >a - kextra.o >a - keys.o >a - kgeom.o >a - khbond.o >a - kimprop.o >a - kimptor.o >a - kinetic.o >a - kiprop.o >a - kitors.o >a - kmetal.o >a - kmpole.o >a - kmulti.o >a - kopbend.o >a - kopbnd.o >a - kopdist.o >a - kopdst.o >a - korbit.o >a - korbs.o >a - kpitor.o >a - kpitors.o >a - kpolar.o >a - kpolr.o >a - ksolv.o >a - kstbnd.o >a - kstrbnd.o >a - kstrtor.o >a - ksttor.o >a - ktors.o >a - ktorsn.o >a - ktortor.o >a - ktrtor.o >a - kurey.o >a - kurybr.o >a - kvdw.o >a - kvdwpr.o >a - kvdws.o >a - lattice.o >a - lbfgs.o >a - light.o >a - lights.o >a - limits.o >a - linmin.o >a - makeint.o >a - makeref.o >a - makexyz.o >a - math.o >a - maxwell.o >a - mdinit.o >a - mdrest.o >a - mdsave.o >a - mdstat.o >a - mdstuf.o >a - mechanic.o >a - merck.o >a - merge.o >a - minima.o >a - molcul.o >a - moldyn.o >a - molecule.o >a - moment.o >a - moments.o >a - mplpot.o >a - mpole.o >a - mrecip.o >a - mutant.o >a - mutate.o >a - nblist.o >a - neigh.o >a - nextarg.o >a - nexttext.o >a - nonpol.o >a - nose.o >a - nspline.o >a - nucleo.o >a - number.o >a - numeral.o >a - numgrad.o >a - ocvm.o >a - omega.o >a - opbend.o >a - opdist.o >a - openend.o >a - openmp.o >a - optsave.o >a - orbital.o >a - orbits.o >a - orient.o >a - orthog.o >a - output.o >a - overlap.o >a - params.o >a - paths.o >a - pbstuf.o >a - pdb.o >a - phipsi.o >a - picalc.o >a - piorbs.o >a - pistuf.o >a - pitors.o >a - pme.o >a - pmestuff.o >a - pmpb.o >a - polar.o >a - polgrp.o >a - polpot.o >a - polymer.o >a - potent.o >a - potfit.o >a - precis.o >a - precise.o >a - pressure.o >a - prmkey.o >a - promo.o >a - prtdyn.o >a - prterr.o >a - prtint.o >a - prtmol2.o >a - prtpdb.o >a - prtprm.o >a - prtseq.o >a - prtxyz.o >a - ptable.o >a - qmstuf.o >a - qrfact.o >a - quatfit.o >a - random.o >a - rattle.o >a - readdyn.o >a - readgau.o >a - readint.o >a - readmol.o >a - readmol2.o >a - readpdb.o >a - readprm.o >a - readseq.o >a - readxyz.o >a - refer.o >a - replica.o >a - resdue.o >a - respa.o >a - restrn.o >a - rgddyn.o >a - rgdstep.o >a - rigid.o >a - ring.o >a - rings.o >a - rmsfit.o >a - rotbnd.o >a - rotlist.o >a - rotpole.o >a - rxnfld.o >a - rxnpot.o >a - scales.o >a - sdstep.o >a - search.o >a - sequen.o >a - server.o >a - shakeup.o >a - shunt.o >a - sigmoid.o >a - simplex.o >a - sizes.o >a - sktstuff.o >a - socket.o >a - solute.o >a - sort.o >a - square.o >a - stodyn.o >a - strbnd.o >a - strtor.o >a - suffix.o >a - surface.o >a - surfatom.o >a - switch.o >a - syntrn.o >a - tarray.o >a - temper.o >a - titles.o >a - tncg.o >a - torphase.o >a - torpot.o >a - torque.o >a - tors.o >a - torsions.o >a - tortor.o >a - tree.o >a - trimtext.o >a - unitcell.o >a - units.o >a - uprior.o >a - urey.o >a - urypot.o >a - usage.o >a - usolve.o >a - valfit.o >a - vdw.o >a - vdwpot.o >a - verlet.o >a - version.o >a - vibs.o >a - virial.o >a - volume.o >a - warp.o >a - xtals.o >a - xyzatm.o >a - zatom.o >a - zclose.o >a - zcoord.o >ranlib -c libtinker.a >ranlib: invalid option -- 'c' >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o alchemy.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib alchemy.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true alchemy.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o analyze.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib analyze.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true analyze.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o anneal.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib anneal.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true anneal.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o archive.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib archive.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true archive.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o bar.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib bar.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true bar.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o correlate.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib correlate.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true correlate.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o crystal.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib crystal.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true crystal.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o diffuse.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib diffuse.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true diffuse.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o distgeom.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib distgeom.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true distgeom.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o document.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib document.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true document.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o dynamic.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib dynamic.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true dynamic.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o gda.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib gda.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true gda.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o intedit.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib intedit.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true intedit.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o intxyz.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib intxyz.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true intxyz.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o minimize.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib minimize.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true minimize.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o minirot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib minirot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true minirot.x >lto-wrapper: warning: using serial compilation of 3 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 3 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 4 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 5 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 6 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 21 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 21 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 30 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 29 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 35 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 35 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 42 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 47 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >document.f: In function ‘document’: >document.f:164:72: warning: â€-Wstringop-overread][]] > 164 | info(k,nunit) = record(7:leng) > | ^ >document.f:56:26: note: at offset 6 into source object ‘record’ of size 240 > 56 | character*240 record > | ^ >document.f:314:72: warning: â€-Wstringop-overread][]] > 314 | string = record(11:next-1) > | ^ >document.f:56:26: note: at offset 10 into source object ‘record’ of size 240 > 56 | character*240 record > | ^ >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o minrigid.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib minrigid.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true minrigid.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o molxyz.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib molxyz.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true molxyz.x >lto-wrapper: warning: using serial compilation of 30 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o monte.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib monte.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true monte.x >lto-wrapper: warning: using serial compilation of 41 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o newton.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib newton.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true newton.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o newtrot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib newtrot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true newtrot.x >lto-wrapper: warning: using serial compilation of 39 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o nucleic.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib nucleic.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true nucleic.x >lto-wrapper: warning: using serial compilation of 29 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 23 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o optimize.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib optimize.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true optimize.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o optirot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib optirot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true optirot.x >lto-wrapper: warning: using serial compilation of 28 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 29 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o optrigid.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib optrigid.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true optrigid.x >lto-wrapper: warning: using serial compilation of 30 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o path.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib path.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true path.x >lto-wrapper: warning: using serial compilation of 28 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o pdbxyz.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib pdbxyz.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true pdbxyz.x >lto-wrapper: warning: using serial compilation of 7 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o polarize.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib polarize.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true polarize.x >lto-wrapper: warning: using serial compilation of 4 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o poledit.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib poledit.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true poledit.x >lto-wrapper: warning: using serial compilation of 5 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o potential.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib potential.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true potential.x >lto-wrapper: warning: using serial compilation of 12 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o prmedit.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib prmedit.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true prmedit.x >lto-wrapper: warning: using serial compilation of 4 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o protein.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib protein.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true protein.x >lto-wrapper: warning: using serial compilation of 23 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o pss.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib pss.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true pss.x >lto-wrapper: warning: using serial compilation of 48 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o pssrigid.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib pssrigid.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true pssrigid.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o pssrot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib pssrot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true pssrot.x >lto-wrapper: warning: using serial compilation of 34 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 34 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o radial.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib radial.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true radial.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o saddle.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib saddle.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true saddle.x >lto-wrapper: warning: using serial compilation of 28 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o scan.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib scan.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true scan.x >lto-wrapper: warning: using serial compilation of 47 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o sniffer.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib sniffer.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true sniffer.x >lto-wrapper: warning: using serial compilation of 28 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o spacefill.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib spacefill.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true spacefill.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o spectrum.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib spectrum.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true spectrum.x >lto-wrapper: warning: using serial compilation of 5 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o superpose.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib superpose.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true superpose.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o sybylxyz.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib sybylxyz.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true sybylxyz.x >lto-wrapper: warning: using serial compilation of 4 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o testgrad.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib testgrad.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true testgrad.x >lto-wrapper: warning: using serial compilation of 33 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o testhess.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib testhess.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true testhess.x >lto-wrapper: warning: using serial compilation of 45 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o testpair.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib testpair.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true testpair.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o testpol.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib testpol.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true testpol.x >lto-wrapper: warning: using serial compilation of 25 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >lto-wrapper: warning: using serial compilation of 14 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o testrot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib testrot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true testrot.x >lto-wrapper: warning: using serial compilation of 34 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o timer.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib timer.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true timer.x >lto-wrapper: warning: using serial compilation of 45 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o timerot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib timerot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true timerot.x >lto-wrapper: warning: using serial compilation of 34 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o torsfit.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib torsfit.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true torsfit.x >lto-wrapper: warning: using serial compilation of 34 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o valence.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib valence.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true valence.x >lto-wrapper: warning: using serial compilation of 43 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o vibbig.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib vibbig.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true vibbig.x >lto-wrapper: warning: using serial compilation of 40 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o vibrate.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib vibrate.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true vibrate.x >lto-wrapper: warning: using serial compilation of 32 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o vibrot.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib vibrot.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true vibrot.x >lto-wrapper: warning: using serial compilation of 30 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o xtalfit.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib xtalfit.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true xtalfit.x >lto-wrapper: warning: using serial compilation of 22 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o xtalmin.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib xtalmin.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true xtalmin.x >lto-wrapper: warning: using serial compilation of 34 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o xyzedit.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib xyzedit.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true xyzedit.x >lto-wrapper: warning: using serial compilation of 29 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o xyzint.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib xyzint.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true xyzint.x >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o xyzpdb.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib xyzpdb.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true xyzpdb.x >lto-wrapper: warning: using serial compilation of 4 LTRANS jobs >lto-wrapper: note: see the ‘-flto’ option documentation[https://gcc.gnu.org/onlinedocs/gcc/Optimize-Options.html#index-flto] for more information >x86_64-pc-linux-gnu-gfortran -Wl,-O1 -Wl,--as-needed -Wl,--defsym=__gentoo_check_ldflags__=0 -Wl,-rpath /opt/openjdk-bin-17.0.4.1_p1/lib/server/ -o xyzsybyl.x -L. -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/lib/macos -L/var/tmp/portage/sci-chemistry/tinker-8.2.1/homedir/tinker/fftw/lib xyzsybyl.o libtinker.a -lmaloc -L/opt/openjdk-bin-17.0.4.1_p1/lib/server/ -ljvm -lgomp -lfftw3_threads -lfftw3 -lfftw3_threads -lfftw3; true xyzsybyl.x >make -j16 -f ../make/Makefile BINDIR=/var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin rename_bin >mv alchemy.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/alchemy >mv analyze.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/analyze >mv anneal.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/anneal >mv archive.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/archive >mv bar.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/bar >mv correlate.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/correlate >mv crystal.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/crystal >mv diffuse.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/diffuse >mv distgeom.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/distgeom >mv document.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/document >mv dynamic.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/dynamic >mv gda.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/gda >mv intedit.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/intedit >mv intxyz.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/intxyz >mv minimize.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/minimize >mv minirot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/minirot >mv minrigid.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/minrigid >mv molxyz.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/molxyz >mv monte.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/monte >mv newton.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/newton >mv newtrot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/newtrot >mv nucleic.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/nucleic >mv optimize.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/optimize >mv optirot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/optirot >mv optrigid.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/optrigid >mv path.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/path >mv pdbxyz.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/pdbxyz >mv polarize.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/polarize >mv poledit.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/poledit >mv potential.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/potential >mv prmedit.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/prmedit >mv protein.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/protein >mv pss.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/pss >mv pssrigid.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/pssrigid >mv pssrot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/pssrot >mv radial.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/radial >mv saddle.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/saddle >mv scan.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/scan >mv sniffer.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/sniffer >mv spacefill.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/spacefill >mv spectrum.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/spectrum >mv superpose.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/superpose >mv sybylxyz.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/sybylxyz >mv testgrad.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/testgrad >mv testhess.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/testhess >mv testpair.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/testpair >mv testpol.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/testpol >mv testrot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/testrot >mv timer.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/timer >mv timerot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/timerot >mv torsfit.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/torsfit >mv valence.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/valence >mv vibbig.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/vibbig >mv vibrate.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/vibrate >mv vibrot.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/vibrot >mv xtalfit.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/xtalfit >mv xtalmin.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/xtalmin >mv xyzedit.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/xyzedit >mv xyzint.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/xyzint >mv xyzpdb.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/xyzpdb >mv xyzsybyl.x /var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source/../bin/xyzsybyl >>>> Source compiled. >>>> Test phase: sci-chemistry/tinker-8.2.1 > * Testing anion.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Additional Atom Type Parameters : > > Type Class Symbol Description Atomic Mass Valence > > 1 1 O O Water (SPC) 8 15.999 2 > 2 2 H H Water (SPC) 1 1.008 1 > 3 3 Cl- Chloride Ion 17 35.453 0 > 4 4 X- Mystery Anion 26 57.678 0 > 5 5 Br- Bromide Ion 35 79.904 0 > > Additional Bond Stretching Parameters : > > Atom Classes K(S) Length > > 1 2 527.200 1.0000 > > Additional Angle Bending Parameters : > > Atom Classes K(B) Angle > > 2 1 2 37.950 109.470 > > Additional Urey-Bradley Parameters : > > Atom Classes K(UB) Distance > > 2 1 2 39.900 1.6330 > > Additional van der Waals Parameters : > > Atom Class Size Epsilon Reduction > > 1 3.1656 0.1554 0.000 > 2 0.0000 0.0000 0.000 > 3 4.4463 0.1070 0.000 > 4 4.5350 0.0985 0.000 > 5 4.6237 0.0900 0.000 > > Additional Atomic Partial Charge Parameters : > > Atom Type Charge > > 1 -0.8200 > 2 0.4100 > 3 -1.0000 > 4 -1.0000 > 5 -1.0000 > > Free Energy Perturbation : 1.000 Lambda for van der Waals > Free Energy Perturbation : 1.000 Lambda for Electrostatics > > Molecular Dynamics Trajectory via Velocity Verlet Algorithm > > Random Number Generator Initialized with SEED : 123456789 > > MD Step E Total E Potential E Kinetic Temp Pres > > 1 -1797.9313 -2170.7755 372.8442 292.25 533.62 > 2 -1798.3336 -2173.1495 374.8159 293.79 421.60 > 3 -1797.8097 -2175.3600 377.5503 295.94 336.39 > 4 -1801.8747 -2177.0978 375.2232 294.11 235.00 > 5 -1800.9072 -2177.8938 376.9866 295.49 217.21 > 6 -1800.8182 -2177.1926 376.3744 295.01 216.77 > 7 -1796.9594 -2174.6214 377.6620 296.02 297.92 > 8 -1796.1611 -2170.3439 374.1828 293.30 393.62 > 9 -1796.2431 -2165.1625 368.9193 289.17 529.07 > 10 -1796.3242 -2160.2803 363.9561 285.28 679.34 > 11 -1799.3527 -2156.8393 357.4866 280.21 797.55 > 12 -1798.6520 -2155.6822 357.0302 279.85 922.27 > 13 -1799.8462 -2157.0571 357.2109 279.99 978.59 > 14 -1804.9296 -2160.5695 355.6399 278.76 970.53 > 15 -1805.2402 -2165.4114 360.1712 282.31 970.62 > 16 -1805.1866 -2170.5077 365.3211 286.35 924.07 > 17 -1809.8399 -2174.6753 364.8354 285.97 824.61 > 18 -1807.4123 -2177.2265 369.8142 289.87 786.26 > 19 -1809.1488 -2178.1363 368.9875 289.22 687.91 > 20 -1809.1133 -2177.9570 368.8437 289.11 612.33 > 21 -1808.3313 -2177.6824 369.3510 289.51 521.22 > 22 -1808.6908 -2178.1273 369.4366 289.58 400.51 > 23 -1808.4428 -2179.6104 371.1676 290.93 273.90 > 24 -1805.9668 -2181.8724 375.9056 294.65 159.06 > 25 -1805.1656 -2184.2443 379.0787 297.13 39.78 > 26 -1807.2376 -2186.0702 378.8326 296.94 -64.90 > 27 -1809.9980 -2187.1033 377.1053 295.59 -132.71 > 28 -1810.2357 -2187.4901 377.2544 295.70 -156.12 > 29 -1808.9711 -2187.4857 378.5146 296.69 -161.99 > 30 -1810.5530 -2187.2481 376.6951 295.27 -180.01 > 31 -1809.9662 -2186.8964 376.9301 295.45 -158.82 > 32 -1807.3017 -2186.5202 379.2185 297.24 -116.70 > 33 -1805.3216 -2186.1081 380.7865 298.47 -72.45 > 34 -1805.0438 -2185.5436 380.4998 298.25 -23.19 > 35 -1804.8507 -2184.5529 379.7021 297.62 47.33 > 36 -1807.1250 -2182.6795 375.5545 294.37 118.65 > 37 -1808.9399 -2179.5736 370.6336 290.51 221.49 > 38 -1809.0605 -2175.3811 366.3205 287.13 348.96 > 39 -1808.6394 -2170.8868 362.2474 283.94 476.24 > 40 -1809.0303 -2167.3373 358.3070 280.85 578.53 > 41 -1809.0635 -2165.9226 356.8591 279.72 648.86 > 42 -1806.6580 -2167.1497 360.4917 282.56 687.05 > 43 -1806.4171 -2170.4946 364.0775 285.38 659.02 > 44 -1805.5251 -2174.5837 369.0586 289.28 619.86 > 45 -1804.3487 -2177.7540 373.4052 292.69 581.82 > 46 -1805.7938 -2178.6150 372.8212 292.23 545.56 > 47 -1807.3028 -2176.6461 369.3433 289.50 547.11 > 48 -1806.0855 -2172.4144 366.3289 287.14 586.73 > 49 -1804.4853 -2167.2166 362.7313 284.32 615.95 > 50 -1806.6086 -2162.5982 355.9896 279.04 590.64 > > Instantaneous Values for Frame Saved at 50 Dynamics Steps > > Current Time 0.1000 Picosecond > Current Potential -2162.5982 Kcal/mole > Current Kinetic 355.9896 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 1 > Coordinate File anion.001 > > 51 -1808.1259 -2159.9551 351.8292 275.77 537.47 > 52 -1806.4438 -2160.1287 353.6849 277.23 450.12 > 53 -1806.3494 -2163.2654 356.9160 279.76 287.52 > 54 -1803.8817 -2168.9592 365.0776 286.16 106.99 > 55 -1805.2692 -2176.4095 371.1403 290.91 -132.88 > 56 -1808.7726 -2184.5164 375.7438 294.52 -376.13 > 57 -1809.8608 -2192.2300 382.3692 299.71 -578.56 > 58 -1810.7783 -2198.6274 387.8492 304.01 -757.90 > 59 -1808.5791 -2202.9724 394.3933 309.14 -873.32 > 60 -1807.2061 -2204.9024 397.6962 311.73 -957.09 > 61 -1809.9220 -2204.5267 394.6047 309.30 -1016.71 > 62 -1808.7906 -2202.6112 393.8207 308.69 -992.46 > 63 -1808.8730 -2200.2245 391.3515 306.75 -967.23 > 64 -1808.3289 -2198.3172 389.9883 305.69 -928.38 > 65 -1802.3793 -2197.3912 395.0119 309.62 -862.10 > 66 -1803.3825 -2197.1301 393.7476 308.63 -874.11 > 67 -1802.0929 -2196.6312 394.5383 309.25 -847.02 > 68 -1804.1696 -2194.8940 390.7244 306.26 -840.37 > 69 -1806.8859 -2191.3611 384.4752 301.36 -802.26 > 70 -1807.7973 -2186.3950 378.5976 296.76 -723.34 > 71 -1806.2619 -2181.1758 374.9139 293.87 -618.75 > 72 -1807.3374 -2177.2735 369.9361 289.97 -544.96 > 73 -1803.7865 -2176.1644 372.3779 291.88 -453.17 > 74 -1804.8596 -2178.5504 373.6908 292.91 -446.86 > 75 -1803.4006 -2184.1218 380.7212 298.42 -445.63 > 76 -1805.3815 -2191.7116 386.3301 302.82 -509.81 > 77 -1806.6701 -2199.5479 392.8777 307.95 -571.31 > 78 -1809.8861 -2205.9252 396.0392 310.43 -640.75 > 79 -1812.3880 -2209.6675 397.2796 311.40 -670.03 > 80 -1814.4995 -2210.5354 396.0358 310.43 -662.75 > 81 -1816.7565 -2209.1334 392.3768 307.56 -624.09 > 82 -1817.1979 -2206.4943 389.2964 305.14 -547.99 > 83 -1815.0919 -2203.4540 388.3621 304.41 -445.31 > 84 -1812.8981 -2200.3287 387.4305 303.68 -337.61 > 85 -1809.5114 -2197.1527 387.6414 303.85 -206.36 > 86 -1809.6228 -2193.9817 384.3589 301.27 -90.39 > 87 -1811.3773 -2191.0671 379.6898 297.61 30.72 > 88 -1811.1070 -2188.7868 377.6799 296.04 161.11 > 89 -1815.1563 -2187.4061 372.2498 291.78 229.67 > 90 -1813.4321 -2187.1247 373.6926 292.91 321.59 > 91 -1813.1441 -2187.9481 374.8040 293.78 348.26 > 92 -1810.0814 -2189.6255 379.5441 297.50 369.31 > 93 -1810.8081 -2191.7584 380.9504 298.60 330.94 > 94 -1812.4683 -2193.9029 381.4346 298.98 285.29 > 95 -1810.4810 -2195.7415 385.2605 301.98 262.44 > 96 -1811.7000 -2196.9809 385.2808 302.00 203.57 > 97 -1811.8731 -2197.5561 385.6830 302.31 169.51 > 98 -1810.7089 -2197.8053 387.0963 303.42 145.32 > 99 -1807.5660 -2198.1294 390.5633 306.14 128.72 > 100 -1808.4833 -2198.5949 390.1116 305.78 72.22 > > Average Values for the Last 100 Out of 100 Dynamics Steps > > Simulation Time 0.2000 Picosecond > Total Energy -1807.0507 Kcal/mole (+/- 4.4472) > Potential Energy -2183.6084 Kcal/mole (+/- 13.5709) > Kinetic Energy 376.5577 Kcal/mole (+/- 11.4876) > Intermolecular -2183.6084 Kcal/mole (+/- 13.5709) > Temperature 295.16 Kelvin (+/- 9.00) > Pressure 46.32 Atmosphere (+/- 550.07) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 100 Dynamics Steps > > Current Time 0.2000 Picosecond > Current Potential -2198.5949 Kcal/mole > Current Kinetic 390.1116 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 2 > Coordinate File anion.002 > > MD Step E Total E Potential E Kinetic Temp Pres > > 101 -1809.3902 -2198.9141 389.5239 305.32 33.08 > 102 -1807.2906 -2198.7281 391.4375 306.82 25.40 > 103 -1804.2665 -2197.8090 393.5424 308.47 26.55 > 104 -1799.6689 -2196.2514 396.5825 310.85 45.79 > 105 -1796.5460 -2194.4212 397.8753 311.87 50.98 > 106 -1796.3030 -2192.7531 396.4501 310.75 33.80 > 107 -1796.5439 -2191.6241 395.0802 309.68 8.75 > 108 -1796.6161 -2191.2328 394.6168 309.31 -31.07 > 109 -1794.6770 -2191.5446 396.8676 311.08 -72.74 > 110 -1793.0098 -2192.2861 399.2763 312.97 -132.34 > 111 -1792.0520 -2193.0529 401.0009 314.32 -195.06 > 112 -1789.6621 -2193.4920 403.8299 316.53 -234.76 > 113 -1790.1055 -2193.3209 403.2154 316.05 -280.36 > 114 -1791.9791 -2192.3760 400.3969 313.84 -298.79 > 115 -1789.6348 -2190.7142 401.0794 314.38 -250.50 > 116 -1789.3172 -2188.4986 399.1814 312.89 -200.43 > 117 -1788.9929 -2186.0699 397.0770 311.24 -117.74 > 118 -1791.3421 -2183.9696 392.6275 307.75 -42.25 > 119 -1789.3790 -2182.8349 393.4560 308.40 68.78 > 120 -1790.2780 -2183.1250 392.8470 307.93 124.90 > 121 -1790.4023 -2184.9807 394.5783 309.28 166.12 > 122 -1791.4322 -2188.1543 396.7221 310.96 162.13 > 123 -1795.8623 -2191.9326 396.0703 310.45 104.97 > 124 -1791.9488 -2195.4161 403.4673 316.25 99.24 > 125 -1789.4257 -2197.6719 408.2463 320.00 47.52 > 126 -1791.7248 -2197.8414 406.1166 318.33 -16.97 > 127 -1796.5418 -2195.6937 399.1519 312.87 -52.12 > 128 -1795.6307 -2191.8139 396.1832 310.54 -7.06 > 129 -1796.4408 -2187.2917 390.8508 306.36 25.53 > 130 -1795.7172 -2183.4510 387.7338 303.92 81.95 > 131 -1797.8825 -2181.2856 383.4031 300.52 102.55 > 132 -1794.6053 -2180.9980 386.3927 302.87 154.12 > 133 -1797.2061 -2181.8210 384.6149 301.47 131.41 > 134 -1791.0634 -2182.5125 391.4491 306.83 195.09 > 135 -1790.4151 -2181.9233 391.5081 306.88 209.32 > 136 -1792.3973 -2179.5319 387.1346 303.45 259.40 > 137 -1796.0425 -2175.9499 379.9074 297.78 340.00 > 138 -1798.1891 -2172.4427 374.2536 293.35 456.43 > 139 -1798.8163 -2170.1968 371.3805 291.10 580.05 > 140 -1800.2467 -2169.9234 369.6768 289.76 678.75 > 141 -1803.5653 -2171.9213 368.3561 288.73 740.28 > 142 -1801.8906 -2176.2394 374.3487 293.43 808.03 > 143 -1802.5555 -2182.6031 380.0477 297.89 804.51 > 144 -1803.8546 -2190.3030 386.4484 302.91 775.47 > 145 -1806.0721 -2198.3703 392.2982 307.50 728.94 > 146 -1802.1491 -2205.6295 403.4803 316.26 736.14 > 147 -1801.6792 -2210.8479 409.1686 320.72 725.97 > 148 -1799.8988 -2213.0133 413.1145 323.81 787.22 > 149 -1802.5264 -2211.9206 409.3942 320.90 866.07 > 150 -1801.8512 -2208.3250 406.4738 318.61 1023.29 > > Instantaneous Values for Frame Saved at 150 Dynamics Steps > > Current Time 0.3000 Picosecond > Current Potential -2208.3250 Kcal/mole > Current Kinetic 406.4738 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 3 > Coordinate File anion.003 > > 151 -1801.1493 -2203.6375 402.4881 315.48 1176.11 > 152 -1802.6751 -2199.2904 396.6154 310.88 1289.74 > 153 -1803.3331 -2196.2978 392.9647 308.02 1372.67 > 154 -1802.4323 -2194.9093 392.4770 307.64 1414.76 > 155 -1805.0322 -2194.6375 389.6053 305.38 1392.33 > 156 -1804.0647 -2194.7330 390.6683 306.22 1397.95 > 157 -1801.4450 -2194.5452 393.1001 308.12 1413.64 > 158 -1800.6910 -2193.6711 392.9801 308.03 1438.30 > 159 -1800.0963 -2192.1460 392.0497 307.30 1501.53 > 160 -1805.4044 -2190.3130 384.9086 301.70 1551.91 > 161 -1803.4633 -2188.7206 385.2573 301.98 1693.31 > 162 -1803.4815 -2187.7430 384.2615 301.20 1800.09 > 163 -1802.9085 -2187.4236 384.5151 301.39 1914.58 > 164 -1802.7665 -2187.5277 384.7612 301.59 2014.64 > 165 -1799.8502 -2187.5536 387.7034 303.89 2126.52 > 166 -1802.2474 -2186.9956 384.7482 301.58 2184.52 > 167 -1803.0945 -2185.8916 382.7971 300.05 2264.99 > 168 -1800.3831 -2184.9582 384.5751 301.44 2342.56 > 169 -1798.9209 -2185.0128 386.0919 302.63 2358.80 > 170 -1794.9013 -2186.5426 391.6413 306.98 2347.18 > 171 -1794.3594 -2189.4396 395.0802 309.68 2249.73 > 172 -1796.2611 -2193.0971 396.8360 311.05 2105.68 > 173 -1797.5994 -2196.8281 399.2288 312.93 1947.59 > 174 -1794.7742 -2200.0307 405.2565 317.65 1807.25 > 175 -1793.2343 -2202.1694 408.9351 320.54 1650.80 > 176 -1793.4239 -2202.8871 409.4632 320.95 1513.00 > 177 -1792.6216 -2202.2382 409.6166 321.07 1424.29 > 178 -1791.9087 -2200.5601 408.6514 320.31 1364.88 > 179 -1794.6718 -2198.2773 403.6054 316.36 1306.28 > 180 -1791.8310 -2195.9187 404.0877 316.74 1310.89 > 181 -1792.5449 -2193.8532 401.3083 314.56 1265.82 > 182 -1791.7873 -2192.2944 400.5071 313.93 1230.01 > 183 -1790.9444 -2191.4404 400.4960 313.92 1168.88 > 184 -1790.7459 -2191.5386 400.7927 314.15 1078.82 > 185 -1788.7474 -2192.9965 404.2491 316.86 977.98 > 186 -1791.2453 -2196.2286 404.9833 317.44 813.62 > 187 -1793.9809 -2201.4816 407.5007 319.41 642.67 > 188 -1797.1607 -2208.6299 411.4691 322.52 457.55 > 189 -1798.7954 -2216.7972 418.0018 327.64 290.02 > 190 -1800.3022 -2224.2865 423.9843 332.33 148.65 > 191 -1798.9793 -2228.8769 429.8976 336.97 89.08 > 192 -1797.8534 -2228.4944 430.6411 337.55 108.23 > 193 -1796.8798 -2222.0006 425.1208 333.22 233.56 > 194 -1798.6124 -2209.9564 411.3440 322.42 437.95 > 195 -1795.7002 -2194.7795 399.0793 312.81 747.03 > 196 -1799.1563 -2179.6460 380.4897 298.24 1004.49 > 197 -1800.3780 -2167.7551 367.3770 287.96 1259.66 > 198 -1793.5099 -2161.0854 367.5755 288.12 1487.77 > 199 -1791.2539 -2159.8597 368.6058 288.92 1570.01 > 200 -1789.3243 -2163.0384 373.7141 292.93 1591.77 > > Average Values for the Last 100 Out of 200 Dynamics Steps > > Simulation Time 0.4000 Picosecond > Total Energy -1796.9202 Kcal/mole (+/- 5.0406) > Potential Energy -2192.2206 Kcal/mole (+/- 12.6521) > Kinetic Energy 395.3004 Kcal/mole (+/- 12.7986) > Intermolecular -2192.2206 Kcal/mole (+/- 12.6521) > Temperature 309.85 Kelvin (+/- 10.03) > Pressure 785.56 Atmosphere (+/- 764.71) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 200 Dynamics Steps > > Current Time 0.4000 Picosecond > Current Potential -2163.0384 Kcal/mole > Current Kinetic 373.7141 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 4 > Coordinate File anion.004 > > MD Step E Total E Potential E Kinetic Temp Pres > > 201 -1789.7989 -2168.9989 379.2000 297.23 1542.01 > 202 -1792.7726 -2176.1068 383.3342 300.47 1446.08 > 203 -1794.8019 -2183.1158 388.3139 304.37 1341.97 > 204 -1794.1119 -2189.0936 394.9816 309.60 1237.75 > 205 -1795.1044 -2193.1760 398.0716 312.02 1105.46 > 206 -1791.4969 -2194.8164 403.3195 316.13 1018.79 > 207 -1790.9282 -2194.1828 403.2546 316.08 904.04 > 208 -1793.1408 -2192.2449 399.1041 312.83 789.62 > 209 -1794.9546 -2190.5310 395.5764 310.07 683.06 > 210 -1795.6396 -2190.2905 394.6509 309.34 562.96 > 211 -1795.7328 -2191.7921 396.0593 310.44 422.12 > 212 -1794.4948 -2194.2380 399.7432 313.33 281.91 > 213 -1794.6740 -2196.3475 401.6734 314.84 141.44 > 214 -1793.1831 -2197.2501 404.0670 316.72 49.20 > 215 -1794.7756 -2196.9454 402.1697 315.23 -36.74 > 216 -1795.7496 -2196.1643 400.4148 313.86 -80.24 > 217 -1797.7189 -2195.9071 398.1882 312.11 -117.93 > 218 -1796.8845 -2196.9339 400.0494 313.57 -125.18 > 219 -1797.2226 -2199.3806 402.1580 315.22 -144.65 > 220 -1798.3807 -2202.6042 404.2235 316.84 -154.20 > 221 -1797.6499 -2205.4724 407.8225 319.66 -123.98 > 222 -1796.6704 -2206.8340 410.1636 321.50 -64.11 > 223 -1795.7875 -2206.0131 410.2255 321.55 31.71 > 224 -1791.1567 -2202.9992 411.8426 322.82 187.65 > 225 -1792.2072 -2198.0951 405.8879 318.15 315.54 > 226 -1792.2013 -2191.9488 399.7475 313.33 488.00 > 227 -1790.6785 -2185.5706 394.8920 309.53 671.37 > 228 -1788.2383 -2180.1426 391.9043 307.19 844.89 > 229 -1789.1542 -2176.7026 387.5484 303.77 967.79 > 230 -1789.1229 -2175.8081 386.6852 303.10 1078.02 > 231 -1791.4683 -2177.1989 385.7306 302.35 1137.24 > 232 -1793.2033 -2179.8356 386.6323 303.05 1187.95 > 233 -1788.1229 -2182.3318 394.2089 308.99 1279.17 > 234 -1787.0730 -2183.3955 396.3225 310.65 1327.61 > 235 -1791.1389 -2182.5072 391.3683 306.77 1372.02 > 236 -1790.0230 -2180.3888 390.3658 305.98 1478.67 > 237 -1790.2877 -2178.1809 387.8932 304.04 1545.83 > 238 -1790.9745 -2176.7021 385.7277 302.35 1592.79 > 239 -1788.8963 -2176.2785 387.3822 303.64 1635.98 > 240 -1788.4779 -2176.8114 388.3335 304.39 1638.10 > 241 -1787.1147 -2178.1681 391.0534 306.52 1639.04 > 242 -1784.8055 -2180.4284 395.6229 310.10 1628.67 > 243 -1788.3592 -2183.7054 395.3462 309.88 1554.13 > 244 -1787.1810 -2187.9736 400.7925 314.15 1511.56 > 245 -1786.1977 -2192.8834 406.6857 318.77 1432.48 > 246 -1789.7336 -2197.7113 407.9778 319.79 1315.31 > 247 -1792.7818 -2201.9023 409.1205 320.68 1222.21 > 248 -1796.6650 -2205.2529 408.5879 320.26 1129.18 > 249 -1793.5371 -2207.6541 414.1170 324.60 1097.49 > 250 -1792.9227 -2208.7957 415.8730 325.97 1034.16 > > Instantaneous Values for Frame Saved at 250 Dynamics Steps > > Current Time 0.5000 Picosecond > Current Potential -2208.7957 Kcal/mole > Current Kinetic 415.8730 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 5 > Coordinate File anion.005 > > 251 -1792.8872 -2208.2459 415.3588 325.57 997.76 > 252 -1793.9292 -2205.9677 412.0385 322.97 979.87 > 253 -1796.6523 -2202.4637 405.8114 318.09 971.07 > 254 -1799.0585 -2198.6764 399.6179 313.23 974.82 > 255 -1801.0381 -2195.6145 394.5764 309.28 969.51 > 256 -1800.8940 -2194.0183 393.1243 308.14 954.12 > 257 -1799.6329 -2194.1741 394.5412 309.25 908.66 > 258 -1799.5843 -2195.8683 396.2840 310.62 820.60 > 259 -1802.1937 -2198.4830 396.2894 310.62 694.63 > 260 -1804.2380 -2201.2170 396.9790 311.16 569.45 > 261 -1804.2252 -2203.3034 399.0782 312.81 456.65 > 262 -1802.6350 -2204.1772 401.5422 314.74 359.82 > 263 -1801.1262 -2203.7139 402.5877 315.56 278.87 > 264 -1803.2072 -2202.4191 399.2119 312.91 196.12 > 265 -1802.0261 -2201.3854 399.3594 313.03 162.39 > 266 -1803.4598 -2201.6828 398.2230 312.14 95.53 > 267 -1804.1094 -2203.8176 399.7082 313.30 29.04 > 268 -1806.1484 -2207.5903 401.4419 314.66 -69.68 > 269 -1807.0949 -2212.2368 405.1419 317.56 -171.33 > 270 -1806.3863 -2216.7980 410.4117 321.69 -272.15 > 271 -1804.6508 -2220.3536 415.7028 325.84 -366.67 > 272 -1805.8537 -2222.2090 416.3553 326.35 -466.02 > 273 -1805.2208 -2222.1551 416.9344 326.81 -508.88 > 274 -1806.0943 -2220.5916 414.4972 324.90 -528.81 > 275 -1804.5819 -2218.4021 413.8202 324.37 -489.66 > 276 -1806.7814 -2216.5574 409.7759 321.20 -455.94 > 277 -1801.5158 -2215.7780 414.2622 324.71 -336.50 > 278 -1803.2201 -2216.2165 412.9964 323.72 -276.63 > 279 -1802.0192 -2217.5801 415.5609 325.73 -159.33 > 280 -1798.4541 -2219.3318 420.8777 329.90 -20.22 > 281 -1804.9447 -2220.6048 415.6601 325.81 60.87 > 282 -1806.5016 -2220.7475 414.2459 324.70 238.27 > 283 -1809.0992 -2219.6485 410.5493 321.80 414.48 > 284 -1810.6402 -2217.6292 406.9890 319.01 615.24 > 285 -1809.9826 -2215.1799 405.1974 317.61 826.50 > 286 -1808.5065 -2212.3495 403.8431 316.54 1025.59 > 287 -1807.6439 -2208.6794 401.0355 314.34 1209.43 > 288 -1812.0575 -2203.8282 391.7707 307.08 1354.46 > 289 -1811.0240 -2198.3486 387.3246 303.60 1542.99 > 290 -1813.9029 -2193.2932 379.3904 297.38 1647.86 > 291 -1814.1667 -2189.6433 375.4767 294.31 1731.98 > 292 -1814.5126 -2187.7792 373.2667 292.58 1746.39 > 293 -1814.2075 -2187.4035 373.1960 292.52 1713.06 > 294 -1814.9535 -2187.8636 372.9101 292.30 1632.86 > 295 -1813.4788 -2188.5279 375.0491 293.98 1552.49 > 296 -1813.8621 -2189.0252 375.1632 294.06 1447.47 > 297 -1817.4309 -2189.4549 372.0240 291.60 1332.78 > 298 -1818.3421 -2190.5000 372.1579 291.71 1250.94 > 299 -1820.9944 -2192.9563 371.9619 291.56 1139.72 > 300 -1822.3750 -2197.1958 374.8208 293.80 1028.91 > > Average Values for the Last 100 Out of 300 Dynamics Steps > > Simulation Time 0.6000 Picosecond > Total Energy -1799.4094 Kcal/mole (+/- 8.8329) > Potential Energy -2197.5950 Kcal/mole (+/- 13.1071) > Kinetic Energy 398.1856 Kcal/mole (+/- 12.2385) > Intermolecular -2197.5950 Kcal/mole (+/- 13.1071) > Temperature 312.11 Kelvin (+/- 9.59) > Pressure 728.33 Atmosphere (+/- 673.29) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 300 Dynamics Steps > > Current Time 0.6000 Picosecond > Current Potential -2197.1958 Kcal/mole > Current Kinetic 374.8208 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 6 > Coordinate File anion.006 > > MD Step E Total E Potential E Kinetic Temp Pres > > 301 -1819.7146 -2202.9106 383.1959 300.36 928.93 > 302 -1817.5023 -2208.9619 391.4596 306.84 811.62 > 303 -1812.4575 -2213.6824 401.2249 314.49 738.67 > 304 -1815.1643 -2215.5829 400.4187 313.86 647.29 > 305 -1817.9661 -2214.1585 396.1924 310.55 641.05 > 306 -1814.3966 -2210.2646 395.8680 310.29 726.97 > 307 -1816.6591 -2205.3149 388.6557 304.64 771.17 > 308 -1816.1549 -2200.8679 384.7130 301.55 852.56 > 309 -1816.5960 -2198.0084 381.4124 298.96 889.98 > 310 -1817.7122 -2197.0419 379.3298 297.33 886.22 > 311 -1816.9859 -2197.6587 380.6728 298.38 857.95 > 312 -1817.5318 -2199.1753 381.6434 299.14 781.16 > 313 -1818.8604 -2200.8558 381.9953 299.42 682.11 > 314 -1818.8549 -2202.1869 383.3320 300.47 585.29 > 315 -1822.3664 -2202.9070 380.5405 298.28 460.30 > 316 -1822.9399 -2203.0731 380.1332 297.96 380.53 > 317 -1822.2471 -2202.9828 380.7356 298.43 315.42 > 318 -1822.5050 -2202.9684 380.4633 298.22 260.18 > 319 -1819.9991 -2203.3502 383.3511 300.48 251.00 > 320 -1819.0067 -2204.2031 385.1964 301.93 243.87 > 321 -1818.4451 -2205.2209 386.7757 303.17 263.07 > 322 -1820.8532 -2205.8047 384.9515 301.74 289.71 > 323 -1823.4414 -2205.2989 381.8575 299.31 356.36 > 324 -1818.8371 -2203.3434 384.5063 301.39 507.23 > 325 -1818.0492 -2199.8985 381.8492 299.31 636.70 > 326 -1816.3874 -2195.4962 379.1088 297.16 807.27 > 327 -1820.3029 -2191.1846 370.8817 290.71 936.29 > 328 -1820.8064 -2188.2195 367.4131 287.99 1086.22 > 329 -1821.1324 -2187.4299 366.2974 287.12 1182.19 > 330 -1821.8261 -2188.8828 367.0567 287.71 1223.35 > 331 -1822.2883 -2192.1188 369.8305 289.88 1217.86 > 332 -1823.4202 -2196.5324 373.1122 292.46 1163.84 > 333 -1827.0216 -2201.5336 374.5120 293.55 1060.33 > 334 -1830.6765 -2206.4718 375.7953 294.56 943.35 > 335 -1829.3972 -2210.6195 381.2223 298.81 856.99 > 336 -1830.6468 -2213.3036 382.6568 299.94 748.51 > 337 -1828.0204 -2214.3017 386.2813 302.78 702.85 > 338 -1825.8668 -2213.9671 388.1003 304.21 662.59 > 339 -1825.1699 -2212.7953 387.6254 303.83 631.71 > 340 -1825.1798 -2211.1941 386.0142 302.57 614.75 > 341 -1826.4587 -2209.3902 382.9314 300.15 604.29 > 342 -1825.6317 -2207.5622 381.9304 299.37 628.02 > 343 -1825.6910 -2205.8878 380.1968 298.01 653.43 > 344 -1823.8809 -2204.5979 380.7170 298.42 708.78 > 345 -1822.3067 -2203.9617 381.6550 299.15 765.29 > 346 -1819.0679 -2204.1869 385.1190 301.87 838.89 > 347 -1816.5045 -2205.2486 388.7441 304.71 902.30 > 348 -1817.5882 -2206.7566 389.1684 305.04 944.15 > 349 -1814.4806 -2208.1516 393.6709 308.57 1036.38 > 350 -1815.4665 -2208.9066 393.4401 308.39 1097.21 > > Instantaneous Values for Frame Saved at 350 Dynamics Steps > > Current Time 0.7000 Picosecond > Current Potential -2208.9066 Kcal/mole > Current Kinetic 393.4401 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 7 > Coordinate File anion.007 > > 351 -1813.6320 -2208.8422 395.2102 309.78 1204.96 > 352 -1816.8782 -2208.2055 391.3273 306.73 1270.10 > 353 -1817.9167 -2207.4596 389.5428 305.34 1360.77 > 354 -1819.0597 -2207.0472 387.9876 304.12 1424.43 > 355 -1819.9986 -2207.1340 387.1354 303.45 1465.72 > 356 -1815.9224 -2207.6998 391.7774 307.09 1516.95 > 357 -1816.4279 -2208.6365 392.2086 307.43 1495.04 > 358 -1818.9700 -2210.0411 391.0712 306.53 1452.08 > 359 -1821.7253 -2212.2430 390.5177 306.10 1388.78 > 360 -1825.9388 -2215.2824 389.3436 305.18 1292.67 > 361 -1825.7993 -2218.6760 392.8767 307.95 1221.62 > 362 -1824.6862 -2221.5523 396.8661 311.08 1149.43 > 363 -1822.4149 -2223.0391 400.6242 314.02 1107.73 > 364 -1821.7146 -2222.7386 401.0240 314.34 1087.05 > 365 -1820.7108 -2220.8200 400.1092 313.62 1110.05 > 366 -1821.4788 -2217.8286 396.3497 310.67 1147.11 > 367 -1822.4389 -2214.5232 392.0844 307.33 1200.76 > 368 -1819.8972 -2211.8251 391.9280 307.21 1268.53 > 369 -1820.3016 -2210.6129 390.3113 305.94 1268.65 > 370 -1821.7073 -2211.6253 389.9180 305.63 1221.06 > 371 -1823.4816 -2215.2355 391.7539 307.07 1117.39 > 372 -1823.2447 -2221.1380 397.8933 311.88 980.27 > 373 -1825.9805 -2228.2883 402.3078 315.34 788.49 > 374 -1824.4924 -2235.2094 410.7170 321.93 642.26 > 375 -1824.5523 -2240.5192 415.9669 326.05 503.39 > 376 -1827.0982 -2243.2386 416.1403 326.18 406.74 > 377 -1829.8069 -2243.2333 413.4263 324.06 379.12 > 378 -1831.0624 -2241.0428 409.9804 321.36 417.22 > 379 -1833.1717 -2237.4451 404.2734 316.88 488.24 > 380 -1836.3697 -2233.2434 396.8737 311.08 585.57 > 381 -1839.4918 -2229.1679 389.6761 305.44 702.02 > 382 -1840.1808 -2225.7240 385.5432 302.20 833.64 > 383 -1841.7182 -2223.0969 381.3787 298.94 938.49 > 384 -1839.4582 -2221.3120 381.8538 299.31 1055.60 > 385 -1841.3016 -2220.2707 378.9691 297.05 1112.02 > 386 -1839.9392 -2219.8426 379.9034 297.78 1189.48 > 387 -1840.3223 -2219.7969 379.4746 297.44 1230.60 > 388 -1837.5227 -2219.7309 382.2082 299.59 1296.69 > 389 -1836.1039 -2219.1216 383.0176 300.22 1350.84 > 390 -1836.5023 -2217.5223 381.0200 298.66 1417.67 > 391 -1840.6864 -2215.0460 374.3597 293.43 1487.02 > 392 -1838.0512 -2212.5458 374.4946 293.54 1630.32 > 393 -1838.5279 -2210.9460 372.4181 291.91 1724.47 > 394 -1840.1946 -2210.7374 370.5428 290.44 1808.94 > 395 -1842.9990 -2211.8537 368.8547 289.12 1874.54 > 396 -1844.3701 -2213.6989 369.3288 289.49 1941.31 > 397 -1840.3821 -2215.4376 375.0556 293.98 2031.06 > 398 -1844.3580 -2216.2098 371.8518 291.47 2039.23 > 399 -1843.1975 -2215.5961 372.3986 291.90 2110.14 > 400 -1839.5870 -2213.7001 374.1131 293.24 2171.99 > > Average Values for the Last 100 Out of 400 Dynamics Steps > > Simulation Time 0.8000 Picosecond > Total Energy -1825.3224 Kcal/mole (+/- 8.6337) > Potential Energy -2211.5021 Kcal/mole (+/- 11.3760) > Kinetic Energy 386.1796 Kcal/mole (+/- 10.6559) > Intermolecular -2211.5021 Kcal/mole (+/- 11.3760) > Temperature 302.70 Kelvin (+/- 8.35) > Pressure 986.90 Atmosphere (+/- 443.05) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 400 Dynamics Steps > > Current Time 0.8000 Picosecond > Current Potential -2213.7001 Kcal/mole > Current Kinetic 374.1131 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 8 > Coordinate File anion.008 > > MD Step E Total E Potential E Kinetic Temp Pres > > 401 -1840.8243 -2210.8265 370.0021 290.02 2179.58 > 402 -1836.6481 -2207.7191 371.0710 290.86 2228.58 > 403 -1832.4107 -2205.2161 372.8054 292.22 2236.79 > 404 -1834.3243 -2203.9502 369.6259 289.72 2179.28 > 405 -1834.9460 -2204.4038 369.4578 289.59 2131.15 > 406 -1833.0860 -2206.6037 373.5177 292.77 2076.22 > 407 -1831.8585 -2209.8438 377.9853 296.28 1997.00 > 408 -1830.9429 -2212.9879 382.0451 299.46 1920.46 > 409 -1832.1440 -2215.0680 382.9240 300.15 1843.04 > 410 -1832.2634 -2215.7450 383.4816 300.58 1795.50 > 411 -1828.9064 -2215.4267 386.5203 302.97 1774.16 > 412 -1828.3648 -2214.9735 386.6087 303.04 1709.86 > 413 -1827.9867 -2215.4553 387.4686 303.71 1627.64 > 414 -1832.0847 -2217.7453 385.6606 302.29 1475.08 > 415 -1832.8683 -2222.0528 389.1845 305.05 1323.89 > 416 -1832.0433 -2227.6328 395.5895 310.08 1149.69 > 417 -1831.1084 -2232.7552 401.6468 314.82 978.87 > 418 -1836.1519 -2235.3890 399.2371 312.93 810.18 > 419 -1837.0200 -2234.3079 397.2879 311.41 761.99 > 420 -1837.1059 -2229.6934 392.5875 307.72 773.28 > 421 -1838.6661 -2222.9071 384.2410 301.18 822.16 > 422 -1840.2679 -2216.0364 375.7685 294.54 895.18 > 423 -1839.7065 -2211.0628 371.3563 291.08 969.00 > 424 -1843.0119 -2209.1275 366.1156 286.97 971.61 > 425 -1843.7234 -2210.3637 366.6402 287.38 963.45 > 426 -1845.6221 -2213.9808 368.3587 288.73 902.94 > 427 -1849.0514 -2218.6522 369.6008 289.70 817.42 > 428 -1845.2538 -2223.1783 377.9246 296.23 786.52 > 429 -1847.5535 -2226.7659 379.2124 297.24 698.21 > 430 -1846.8962 -2229.2278 382.3316 299.68 669.90 > 431 -1847.2318 -2231.1214 383.8896 300.90 636.27 > 432 -1844.7090 -2233.1778 388.4688 304.49 628.01 > 433 -1849.5115 -2235.8711 386.3596 302.84 551.66 > 434 -1850.0837 -2239.2469 389.1631 305.04 524.70 > 435 -1850.1663 -2242.9818 392.8154 307.90 482.87 > 436 -1849.0963 -2246.4254 397.3291 311.44 450.99 > 437 -1846.7549 -2249.0826 402.3277 315.36 430.72 > 438 -1847.7154 -2250.8036 403.0882 315.95 386.19 > 439 -1841.2672 -2251.7647 410.4975 321.76 403.38 > 440 -1842.6073 -2252.0503 409.4430 320.93 328.72 > 441 -1839.0769 -2251.5505 412.4736 323.31 314.06 > 442 -1841.4111 -2250.0170 408.6059 320.28 246.33 > 443 -1841.8736 -2247.1266 405.2530 317.65 236.61 > 444 -1839.3526 -2242.7644 403.4118 316.21 277.30 > 445 -1838.4145 -2237.0533 398.6388 312.47 338.87 > 446 -1839.8718 -2230.4813 390.6096 306.17 427.20 > 447 -1835.8545 -2223.7850 387.9306 304.07 586.91 > 448 -1831.4431 -2217.5246 386.0815 302.62 738.73 > 449 -1829.8739 -2212.1694 382.2955 299.66 863.84 > 450 -1830.7043 -2208.3628 377.6584 296.02 960.11 > > Instantaneous Values for Frame Saved at 450 Dynamics Steps > > Current Time 0.9000 Picosecond > Current Potential -2208.3628 Kcal/mole > Current Kinetic 377.6584 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 9 > Coordinate File anion.009 > > 451 -1830.3786 -2206.8706 376.4920 295.11 1036.26 > 452 -1830.5207 -2208.2390 377.7183 296.07 1060.93 > 453 -1829.8976 -2212.4643 382.5667 299.87 1048.58 > 454 -1830.7348 -2218.7430 388.0082 304.13 991.12 > 455 -1832.3557 -2225.4795 393.1238 308.14 924.84 > 456 -1834.4030 -2230.8553 396.4523 310.75 876.58 > 457 -1833.5548 -2233.6355 400.0807 313.60 885.09 > 458 -1835.2003 -2233.6039 398.4036 312.28 899.52 > 459 -1838.2204 -2231.4226 393.2022 308.20 935.19 > 460 -1836.1531 -2228.1817 392.0285 307.28 1016.16 > 461 -1837.9911 -2224.6957 386.7046 303.11 1043.38 > 462 -1836.8729 -2221.4298 384.5569 301.43 1096.54 > 463 -1837.2083 -2218.5200 381.3118 298.88 1122.27 > 464 -1838.0287 -2215.9678 377.9390 296.24 1148.99 > 465 -1837.9582 -2213.9091 375.9509 294.68 1182.93 > 466 -1838.5179 -2212.5858 374.0679 293.21 1205.30 > 467 -1837.3886 -2212.2307 374.8421 293.81 1234.25 > 468 -1839.2870 -2212.9064 373.6194 292.85 1227.04 > 469 -1836.4430 -2214.5082 378.0652 296.34 1257.60 > 470 -1838.3336 -2216.7601 378.4265 296.62 1234.78 > 471 -1839.9450 -2219.3409 379.3959 297.38 1228.54 > 472 -1842.8281 -2222.0522 379.2242 297.25 1208.42 > 473 -1844.0269 -2224.5822 380.5552 298.29 1201.34 > 474 -1842.8664 -2226.4181 383.5518 300.64 1206.55 > 475 -1841.1249 -2226.9039 385.7789 302.39 1219.81 > 476 -1844.4456 -2225.5824 381.1367 298.75 1215.52 > 477 -1845.3856 -2222.6707 377.2851 295.73 1263.18 > 478 -1842.8862 -2218.9562 376.0700 294.78 1328.18 > 479 -1841.0932 -2215.2832 374.1899 293.30 1364.37 > 480 -1841.1996 -2212.3190 371.1195 290.90 1372.13 > 481 -1843.1781 -2210.4557 367.2776 287.88 1356.71 > 482 -1842.1829 -2209.7474 367.5645 288.11 1357.45 > 483 -1839.0431 -2209.7935 370.7505 290.61 1361.32 > 484 -1839.7661 -2209.8027 370.0365 290.05 1343.85 > 485 -1843.9265 -2209.0825 365.1560 286.22 1339.65 > 486 -1841.8704 -2207.5722 365.7018 286.65 1417.72 > 487 -1839.0720 -2205.7771 366.7051 287.43 1497.16 > 488 -1842.7751 -2204.5341 361.7590 283.56 1531.56 > 489 -1843.3047 -2204.8458 361.5411 283.39 1598.87 > 490 -1842.5185 -2207.3145 364.7959 285.94 1641.76 > 491 -1844.7586 -2211.7701 367.0114 287.68 1634.23 > 492 -1848.5409 -2217.3942 368.8533 289.12 1608.66 > 493 -1845.8812 -2222.9370 377.0558 295.55 1629.57 > 494 -1846.6610 -2226.8547 380.1938 298.01 1616.17 > 495 -1846.0761 -2227.8036 381.7275 299.21 1655.49 > 496 -1847.6470 -2225.4598 377.8128 296.14 1711.07 > 497 -1847.0688 -2220.7519 373.6830 292.90 1817.02 > 498 -1849.1525 -2215.5443 366.3918 287.19 1899.43 > 499 -1851.3139 -2211.9318 360.6179 282.66 1966.04 > 500 -1851.9777 -2211.4081 359.4303 281.73 1998.23 > > Average Values for the Last 100 Out of 500 Dynamics Steps > > Simulation Time 1.0000 Picosecond > Total Energy -1839.7183 Kcal/mole (+/- 6.0661) > Potential Energy -2221.5036 Kcal/mole (+/- 12.5185) > Kinetic Energy 381.7853 Kcal/mole (+/- 12.3219) > Intermolecular -2221.5036 Kcal/mole (+/- 12.5185) > Temperature 299.26 Kelvin (+/- 9.66) > Pressure 1172.99 Atmosphere (+/- 508.29) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 500 Dynamics Steps > > Current Time 1.0000 Picosecond > Current Potential -2211.4081 Kcal/mole > Current Kinetic 359.4303 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 10 > Coordinate File anion.010 > > MD Step E Total E Potential E Kinetic Temp Pres > > 501 -1850.4621 -2214.3046 363.8425 285.19 1993.01 > 502 -1848.8487 -2219.7396 370.8909 290.72 1948.11 > 503 -1843.3670 -2225.9837 382.6167 299.91 1925.33 > 504 -1844.2407 -2231.0072 386.7665 303.16 1870.14 > 505 -1848.0778 -2233.1211 385.0433 301.81 1870.78 > 506 -1845.4478 -2231.7132 386.2654 302.77 1990.83 > 507 -1844.5454 -2227.0601 382.5146 299.83 2132.42 > 508 -1845.0667 -2220.3671 375.3004 294.17 2308.00 > 509 -1843.1677 -2213.6800 370.5123 290.42 2507.88 > 510 -1846.1464 -2209.0391 362.8927 284.45 2631.40 > 511 -1849.0783 -2207.9377 358.8594 281.29 2711.78 > 512 -1850.7867 -2210.8849 360.0982 282.26 2723.89 > 513 -1851.1835 -2217.2492 366.0657 286.93 2665.73 > 514 -1851.6647 -2225.4290 373.7642 292.97 2544.95 > 515 -1851.1226 -2233.2948 382.1722 299.56 2405.79 > 516 -1853.0790 -2238.8532 385.7742 302.38 2254.29 > 517 -1853.9697 -2240.8563 386.8866 303.25 2158.39 > 518 -1852.9725 -2239.1425 386.1701 302.69 2122.98 > 519 -1852.3865 -2234.4804 382.0940 299.50 2124.00 > 520 -1855.5734 -2228.3467 372.7733 292.19 2126.31 > 521 -1855.0610 -2222.5053 367.4443 288.01 2166.99 > 522 -1857.3776 -2218.1936 360.8159 282.82 2147.42 > 523 -1857.8442 -2215.9838 358.1396 280.72 2114.68 > 524 -1858.2646 -2215.9084 357.6438 280.33 2035.33 > 525 -1859.8275 -2217.6653 357.8378 280.48 1911.74 > 526 -1859.7148 -2220.8526 361.1379 283.07 1775.36 > 527 -1860.3118 -2224.9563 364.6445 285.82 1607.94 > 528 -1861.9343 -2229.2271 367.2928 287.90 1430.26 > 529 -1859.0814 -2232.7549 373.6735 292.90 1298.96 > 530 -1861.1041 -2234.5725 373.4685 292.74 1140.22 > 531 -1860.7109 -2234.0576 373.3467 292.64 1052.04 > 532 -1861.8762 -2231.3085 369.4323 289.57 977.23 > 533 -1859.4602 -2227.1206 367.6604 288.18 955.21 > 534 -1859.9537 -2222.7294 362.7757 284.35 900.65 > 535 -1857.4214 -2219.4845 362.0630 283.80 857.59 > 536 -1851.7921 -2218.3291 366.5370 287.30 788.73 > 537 -1851.3159 -2219.4526 368.1367 288.56 633.54 > 538 -1854.0282 -2222.5193 368.4911 288.83 445.90 > 539 -1852.9273 -2226.9680 374.0407 293.18 284.73 > 540 -1851.8234 -2231.9533 380.1299 297.96 114.81 > 541 -1852.6911 -2236.3667 383.6756 300.74 -45.36 > 542 -1852.7471 -2239.2923 386.5451 302.99 -153.32 > 543 -1851.3304 -2240.3123 388.9819 304.90 -208.04 > 544 -1850.2755 -2239.4923 389.2168 305.08 -229.13 > 545 -1848.4990 -2237.2910 388.7920 304.75 -213.89 > 546 -1848.0806 -2234.3846 386.3040 302.80 -198.33 > 547 -1847.7343 -2231.5307 383.7964 300.83 -181.97 > 548 -1848.1617 -2229.3641 381.2024 298.80 -187.04 > 549 -1847.6008 -2228.0878 380.4871 298.24 -202.42 > 550 -1849.4699 -2227.2572 377.7873 296.12 -251.94 > > Instantaneous Values for Frame Saved at 550 Dynamics Steps > > Current Time 1.1000 Picosecond > Current Potential -2227.2572 Kcal/mole > Current Kinetic 377.7873 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 11 > Coordinate File anion.011 > > 551 -1849.6584 -2226.0039 376.3455 294.99 -277.34 > 552 -1847.6645 -2223.5246 375.8601 294.61 -273.04 > 553 -1844.8272 -2219.5154 374.6882 293.69 -241.59 > 554 -1844.4126 -2214.4349 370.0224 290.04 -203.84 > 555 -1844.0539 -2209.4132 365.3593 286.38 -146.39 > 556 -1842.5826 -2205.7276 363.1449 284.64 -89.15 > 557 -1844.1606 -2204.2865 360.1259 282.28 -80.62 > 558 -1842.5976 -2205.4829 362.8853 284.44 -68.22 > 559 -1841.6430 -2209.0773 367.4342 288.01 -95.09 > 560 -1841.8104 -2214.1972 372.3868 291.89 -137.39 > 561 -1844.5811 -2219.6073 375.0262 293.96 -185.03 > 562 -1844.1368 -2224.0192 379.8825 297.76 -174.20 > 563 -1842.2732 -2226.3440 384.0709 301.05 -126.23 > 564 -1842.5965 -2225.8491 383.2526 300.41 -55.07 > 565 -1841.3596 -2222.5636 381.2039 298.80 72.46 > 566 -1844.3671 -2217.3346 372.9676 292.34 183.91 > 567 -1845.3210 -2211.7008 366.3798 287.18 318.70 > 568 -1841.0277 -2207.2984 366.2707 287.09 450.37 > 569 -1841.1104 -2205.1146 364.0042 285.32 486.73 > 570 -1838.7146 -2205.3785 366.6639 287.40 510.58 > 571 -1835.8149 -2207.5902 371.7753 291.41 495.13 > 572 -1836.0556 -2210.7079 374.6523 293.66 439.82 > 573 -1834.4340 -2213.6480 379.2141 297.24 413.86 > 574 -1835.6792 -2215.6691 379.9899 297.85 382.66 > 575 -1833.1265 -2216.6219 383.4954 300.60 417.51 > 576 -1831.2170 -2216.9812 385.7642 302.37 459.48 > 577 -1828.3448 -2217.4994 389.1546 305.03 523.32 > 578 -1829.5229 -2218.8165 389.2936 305.14 554.97 > 579 -1831.8337 -2221.1087 389.2751 305.13 583.36 > 580 -1829.1167 -2223.9599 394.8432 309.49 639.50 > 581 -1827.9222 -2226.3384 398.4161 312.29 661.17 > 582 -1826.6792 -2227.0962 400.4170 313.86 693.37 > 583 -1827.4380 -2225.7276 398.2896 312.19 721.19 > 584 -1829.0929 -2222.6029 393.5100 308.45 756.33 > 585 -1828.0979 -2218.7341 390.6362 306.19 809.76 > 586 -1828.2908 -2215.2685 386.9777 303.33 832.26 > 587 -1829.8084 -2213.2677 383.4594 300.57 827.82 > 588 -1827.8861 -2213.5250 385.6389 302.28 822.62 > 589 -1831.5986 -2216.1966 384.5980 301.46 734.56 > 590 -1828.1377 -2220.7538 392.6161 307.74 693.22 > 591 -1829.3034 -2226.1261 396.8227 311.04 584.15 > 592 -1826.6568 -2230.9557 404.2990 316.90 529.22 > 593 -1822.6009 -2234.3165 411.7156 322.72 497.64 > 594 -1823.1692 -2235.8026 412.6333 323.43 465.02 > 595 -1821.3972 -2235.6168 414.2196 324.68 502.88 > 596 -1828.3895 -2234.1468 405.7573 318.05 503.73 > 597 -1826.1367 -2231.7853 405.6486 317.96 628.10 > 598 -1824.7988 -2228.7600 403.9612 316.64 734.58 > 599 -1823.3861 -2225.1816 401.7955 314.94 859.98 > 600 -1820.3468 -2221.2206 400.8738 314.22 1005.41 > > Average Values for the Last 100 Out of 600 Dynamics Steps > > Simulation Time 1.2000 Picosecond > Total Energy -1843.5479 Kcal/mole (+/- 11.3267) > Potential Energy -2222.9531 Kcal/mole (+/- 9.3744) > Kinetic Energy 379.4052 Kcal/mole (+/- 13.5537) > Intermolecular -2222.9531 Kcal/mole (+/- 9.3744) > Temperature 297.39 Kelvin (+/- 10.62) > Pressure 864.26 Atmosphere (+/- 897.49) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 600 Dynamics Steps > > Current Time 1.2000 Picosecond > Current Potential -2221.2206 Kcal/mole > Current Kinetic 400.8738 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 12 > Coordinate File anion.012 > > MD Step E Total E Potential E Kinetic Temp Pres > > 601 -1819.8237 -2216.9704 397.1467 311.30 1131.72 > 602 -1821.3866 -2212.6423 391.2557 306.68 1252.38 > 603 -1824.5696 -2208.7877 384.2181 301.16 1359.41 > 604 -1826.3273 -2206.1155 379.7882 297.69 1456.72 > 605 -1826.6482 -2205.0085 378.3603 296.57 1520.72 > 606 -1826.0678 -2205.3247 379.2569 297.27 1545.15 > 607 -1820.8724 -2206.6510 385.7786 302.39 1562.18 > 608 -1819.3781 -2208.5142 389.1361 305.02 1506.80 > 609 -1820.9999 -2210.4987 389.4988 305.30 1420.42 > 610 -1824.3824 -2212.3478 387.9654 304.10 1316.54 > 611 -1818.3082 -2213.9182 395.6100 310.09 1275.99 > 612 -1815.2148 -2214.9844 399.7696 313.35 1181.47 > 613 -1812.9536 -2215.3222 402.3687 315.39 1103.76 > 614 -1813.9092 -2215.0892 401.1800 314.46 1022.38 > 615 -1812.2300 -2214.7708 402.5409 315.52 982.50 > 616 -1808.8640 -2214.8186 405.9546 318.20 947.58 > 617 -1808.1167 -2215.2521 407.1354 319.13 883.78 > 618 -1810.8940 -2215.6893 404.7953 317.29 799.86 > 619 -1811.5792 -2215.6223 404.0431 316.70 743.16 > 620 -1814.7853 -2214.6216 399.8364 313.40 667.58 > 621 -1810.5082 -2212.6172 402.1090 315.19 663.97 > 622 -1814.8511 -2209.8949 395.0439 309.65 581.34 > 623 -1811.1800 -2207.2890 396.1090 310.48 589.11 > 624 -1812.2229 -2205.8336 393.6107 308.52 528.10 > 625 -1810.2948 -2206.3384 396.0436 310.43 487.73 > 626 -1809.4854 -2209.0401 399.5547 313.18 411.43 > 627 -1805.8618 -2213.3332 407.4713 319.39 350.84 > 628 -1806.7562 -2217.8907 411.1345 322.26 259.77 > 629 -1803.6656 -2221.0218 417.3562 327.14 247.43 > 630 -1803.4438 -2221.2230 417.7793 327.47 256.58 > 631 -1808.2203 -2217.6268 409.4065 320.91 306.76 > 632 -1803.2683 -2210.6581 407.3898 319.32 502.88 > 633 -1803.2382 -2201.5970 398.3588 312.25 670.73 > 634 -1801.2319 -2192.5015 391.2697 306.69 881.18 > 635 -1800.9394 -2185.6210 384.6817 301.53 1049.78 > 636 -1802.4598 -2182.7671 380.3074 298.10 1156.45 > 637 -1800.8278 -2184.7550 383.9272 300.93 1215.05 > 638 -1801.6470 -2190.9937 389.3467 305.18 1165.26 > 639 -1801.3200 -2199.5907 398.2706 312.18 1067.76 > 640 -1800.7610 -2208.0808 407.3198 319.27 933.27 > 641 -1798.5422 -2214.2528 415.7106 325.85 806.80 > 642 -1798.9423 -2216.9188 417.9765 327.62 676.14 > 643 -1801.2147 -2216.1622 414.9475 325.25 572.33 > 644 -1801.7667 -2213.1320 411.3653 322.44 513.07 > 645 -1799.6795 -2209.3738 409.6943 321.13 478.59 > 646 -1801.1453 -2206.2217 405.0764 317.51 409.42 > 647 -1796.9438 -2204.5368 407.5930 319.48 384.16 > 648 -1797.0792 -2204.3008 407.2216 319.19 296.82 > 649 -1798.3409 -2204.6579 406.3170 318.48 215.96 > 650 -1799.4521 -2204.4265 404.9744 317.43 156.44 > > Instantaneous Values for Frame Saved at 650 Dynamics Steps > > Current Time 1.3000 Picosecond > Current Potential -2204.4265 Kcal/mole > Current Kinetic 404.9744 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 13 > Coordinate File anion.013 > > 651 -1802.3652 -2202.6382 400.2730 313.75 114.65 > 652 -1807.9892 -2199.0566 391.0674 306.53 96.73 > 653 -1806.3569 -2194.3076 387.9506 304.09 166.10 > 654 -1810.4939 -2189.2754 378.7815 296.90 178.93 > 655 -1808.2794 -2184.9556 376.6762 295.25 250.28 > 656 -1806.6641 -2182.0888 375.4247 294.27 274.66 > 657 -1806.5996 -2181.0582 374.4585 293.51 261.41 > 658 -1807.8069 -2181.9843 374.1774 293.29 209.85 > 659 -1808.3090 -2184.7152 376.4062 295.04 132.74 > 660 -1808.7971 -2188.7882 379.9911 297.85 25.36 > 661 -1808.0752 -2193.4499 385.3747 302.07 -88.48 > 662 -1807.7290 -2197.7369 390.0079 305.70 -207.21 > 663 -1808.4382 -2200.5650 392.1268 307.36 -310.94 > 664 -1808.2322 -2200.9621 392.7299 307.83 -364.65 > 665 -1810.0712 -2198.3508 388.2796 304.35 -383.80 > 666 -1808.9992 -2192.9412 383.9420 300.95 -321.71 > 667 -1808.7035 -2185.7968 377.0932 295.58 -238.74 > 668 -1806.9049 -2178.5872 371.6823 291.34 -131.17 > 669 -1805.5318 -2172.9857 367.4539 288.02 -50.93 > 670 -1807.8364 -2170.1506 362.3141 283.99 -36.35 > 671 -1809.3008 -2170.5818 361.2810 283.18 -56.07 > 672 -1809.9760 -2174.0479 364.0719 285.37 -127.87 > 673 -1808.2901 -2179.5770 371.2869 291.03 -228.99 > 674 -1810.4681 -2185.6838 375.2157 294.11 -385.91 > 675 -1811.3286 -2190.8883 379.5597 297.51 -510.58 > 676 -1810.1505 -2194.2686 384.1181 301.08 -593.41 > 677 -1808.0848 -2195.4652 387.3804 303.64 -632.61 > 678 -1807.0185 -2194.6218 387.6033 303.82 -635.39 > 679 -1806.6452 -2192.2254 385.5802 302.23 -599.36 > 680 -1805.8803 -2188.8718 382.9915 300.20 -527.95 > 681 -1803.8872 -2185.0779 381.1906 298.79 -429.40 > 682 -1801.9181 -2181.2333 379.3152 297.32 -324.95 > 683 -1802.4289 -2177.6488 375.2199 294.11 -235.47 > 684 -1804.2373 -2174.6369 370.3996 290.33 -151.24 > 685 -1803.6026 -2172.5026 368.9000 289.16 -56.28 > 686 -1803.9804 -2171.4641 367.4838 288.05 8.50 > 687 -1803.8789 -2171.7983 367.9194 288.39 61.86 > 688 -1803.6071 -2173.9318 370.3247 290.27 89.28 > 689 -1799.4286 -2178.2146 378.7860 296.90 110.44 > 690 -1800.8191 -2184.4960 383.6769 300.74 43.36 > 691 -1803.4266 -2191.8836 388.4570 304.48 -40.11 > 692 -1802.8294 -2199.0468 396.2173 310.57 -108.75 > 693 -1802.4569 -2204.5057 402.0488 315.14 -182.44 > 694 -1802.5081 -2207.2058 404.6977 317.21 -231.33 > 695 -1805.0848 -2207.0894 402.0046 315.10 -261.86 > 696 -1806.4910 -2205.0637 398.5727 312.41 -246.15 > 697 -1805.8203 -2202.4259 396.6055 310.87 -207.21 > 698 -1805.5022 -2200.1763 394.6741 309.36 -179.02 > 699 -1803.8277 -2198.7493 394.9216 309.55 -148.97 > 700 -1805.2219 -2198.0127 392.7909 307.88 -156.69 > > Average Values for the Last 100 Out of 700 Dynamics Steps > > Simulation Time 1.4000 Picosecond > Total Energy -1807.7488 Kcal/mole (+/- 6.6734) > Potential Energy -2198.6740 Kcal/mole (+/- 14.0604) > Kinetic Energy 390.9251 Kcal/mole (+/- 13.8511) > Intermolecular -2198.6740 Kcal/mole (+/- 14.0604) > Temperature 306.42 Kelvin (+/- 10.86) > Pressure 341.47 Atmosphere (+/- 593.84) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 700 Dynamics Steps > > Current Time 1.4000 Picosecond > Current Potential -2198.0127 Kcal/mole > Current Kinetic 392.7909 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 14 > Coordinate File anion.014 > > MD Step E Total E Potential E Kinetic Temp Pres > > 701 -1804.8931 -2197.5152 392.6222 307.75 -146.48 > 702 -1806.7912 -2196.6886 389.8975 305.61 -156.08 > 703 -1807.2190 -2195.0625 387.8435 304.00 -137.56 > 704 -1810.3818 -2192.4435 382.0617 299.47 -129.62 > 705 -1809.3905 -2189.0575 379.6670 297.59 -67.69 > 706 -1807.7153 -2185.4680 377.7527 296.09 -4.63 > 707 -1807.1506 -2182.4050 375.2544 294.14 52.89 > 708 -1804.8841 -2180.6003 375.7162 294.50 122.69 > 709 -1804.1576 -2180.4679 376.3103 294.96 166.42 > 710 -1803.6102 -2182.0104 378.4002 296.60 202.49 > 711 -1805.9587 -2184.8786 378.9199 297.01 209.01 > 712 -1803.0303 -2188.4650 385.4347 302.12 257.80 > 713 -1803.4082 -2191.9850 388.5768 304.58 267.60 > 714 -1805.0684 -2194.7078 389.6395 305.41 289.24 > 715 -1806.3795 -2196.4426 390.0631 305.74 327.25 > 716 -1805.9561 -2197.4808 391.5248 306.89 380.72 > 717 -1807.3065 -2198.3082 391.0018 306.48 411.20 > 718 -1803.9126 -2199.3930 395.4804 309.99 470.46 > 719 -1806.9068 -2201.0244 394.1176 308.92 451.57 > 720 -1810.5225 -2203.3607 392.8382 307.92 432.37 > 721 -1809.8536 -2206.4532 396.5997 310.87 424.88 > 722 -1813.9202 -2209.9149 395.9947 310.39 355.14 > 723 -1813.8263 -2213.0518 399.2255 312.93 331.97 > 724 -1813.7159 -2215.1244 401.4085 314.64 309.08 > 725 -1815.2841 -2215.4009 400.1168 313.62 304.59 > 726 -1815.1864 -2213.6175 398.4310 312.30 356.42 > 727 -1813.3152 -2210.2001 396.8849 311.09 446.36 > 728 -1814.2027 -2206.1412 391.9385 307.21 524.59 > 729 -1814.4312 -2202.7188 388.2876 304.35 609.85 > 730 -1813.7783 -2200.9290 387.1508 303.46 671.41 > 731 -1813.9546 -2201.0821 387.1275 303.44 686.38 > 732 -1814.7762 -2202.8216 388.0454 304.16 664.61 > 733 -1813.5620 -2205.3339 391.7719 307.08 635.38 > 734 -1810.8212 -2207.5815 396.7603 310.99 602.27 > 735 -1810.8058 -2208.5977 397.7920 311.80 558.04 > 736 -1811.5097 -2207.9229 396.4132 310.72 550.46 > 737 -1814.5027 -2205.8000 391.2973 306.71 566.82 > 738 -1816.3525 -2203.0196 386.6671 303.08 629.14 > 739 -1817.4186 -2200.5222 383.1036 300.29 708.09 > 740 -1820.0117 -2198.9990 378.9873 297.06 774.11 > 741 -1819.7410 -2198.8114 379.0704 297.13 855.75 > 742 -1815.6826 -2199.9845 384.3019 301.23 938.33 > 743 -1816.9555 -2202.2171 385.2616 301.98 955.05 > 744 -1816.6519 -2205.0696 388.4178 304.45 990.24 > 745 -1817.2325 -2207.9565 390.7240 306.26 1007.87 > 746 -1814.6899 -2210.0024 395.3125 309.86 1055.26 > 747 -1813.3970 -2210.2968 396.8998 311.10 1098.24 > 748 -1812.8719 -2208.3319 395.4600 309.97 1163.03 > 749 -1811.7903 -2204.4262 392.6359 307.76 1249.87 > 750 -1815.9049 -2199.5671 383.6622 300.73 1295.34 > > Instantaneous Values for Frame Saved at 750 Dynamics Steps > > Current Time 1.5000 Picosecond > Current Potential -2199.5671 Kcal/mole > Current Kinetic 383.6622 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 15 > Coordinate File anion.015 > > 751 -1812.9114 -2195.0875 382.1761 299.56 1385.01 > 752 -1815.5601 -2191.8591 376.2990 294.95 1368.30 > 753 -1814.9687 -2190.1720 375.2033 294.10 1353.17 > 754 -1814.7444 -2189.7585 375.0141 293.95 1289.63 > 755 -1811.1507 -2189.9496 378.7989 296.91 1231.67 > 756 -1810.8357 -2190.0589 379.2232 297.25 1132.87 > 757 -1809.0462 -2189.8616 380.8154 298.50 1059.84 > 758 -1809.0001 -2189.7329 380.7328 298.43 970.32 > 759 -1808.1741 -2190.2353 382.0612 299.47 887.19 > 760 -1810.4760 -2191.6305 381.1546 298.76 770.45 > 761 -1810.9887 -2193.7178 382.7291 300.00 675.93 > 762 -1811.9249 -2196.0648 384.1398 301.10 579.57 > 763 -1814.9926 -2198.2914 383.2988 300.44 484.52 > 764 -1815.0197 -2200.2873 385.2676 301.98 434.12 > 765 -1812.2806 -2201.9279 389.6473 305.42 404.22 > 766 -1812.2546 -2202.7128 390.4582 306.05 359.35 > 767 -1811.0302 -2202.0030 390.9728 306.46 355.44 > 768 -1809.9524 -2199.4642 389.5118 305.31 375.72 > 769 -1808.5040 -2195.3805 386.8765 303.25 427.93 > 770 -1808.5510 -2190.7033 382.1522 299.54 486.95 > 771 -1810.2780 -2186.6982 376.4202 295.05 539.65 > 772 -1810.5611 -2184.4411 373.8800 293.06 591.12 > 773 -1812.1576 -2184.4305 372.2729 291.80 600.44 > 774 -1811.1521 -2186.5809 375.4288 294.27 602.51 > 775 -1814.2272 -2190.2685 376.0412 294.75 541.59 > 776 -1816.2856 -2194.4337 378.1481 296.40 489.17 > 777 -1814.9800 -2197.8468 382.8668 300.10 459.59 > 778 -1814.8494 -2199.3159 384.4664 301.36 428.27 > 779 -1814.0718 -2198.3352 384.2634 301.20 432.24 > 780 -1814.1217 -2195.5847 381.4630 299.00 446.12 > 781 -1814.3911 -2192.6250 378.2339 296.47 455.85 > 782 -1816.5047 -2191.1170 374.6123 293.63 422.20 > 783 -1814.4607 -2192.1300 377.6693 296.03 378.32 > 784 -1813.3248 -2195.6868 382.3620 299.71 270.50 > 785 -1811.6748 -2200.8072 389.1324 305.01 145.63 > 786 -1811.5443 -2206.0687 394.5244 309.24 11.19 > 787 -1811.0249 -2210.1566 399.1318 312.85 -88.63 > 788 -1814.7163 -2212.2196 397.5034 311.58 -179.30 > 789 -1817.1290 -2212.0393 394.9104 309.54 -205.12 > 790 -1818.4900 -2210.0146 391.5246 306.89 -197.68 > 791 -1819.5943 -2206.8140 387.2197 303.51 -175.70 > 792 -1820.4251 -2203.1485 382.7235 299.99 -147.94 > 793 -1819.1775 -2199.6251 380.4475 298.21 -108.53 > 794 -1821.8263 -2196.6840 374.8577 293.83 -109.39 > 795 -1820.9776 -2194.7947 373.8171 293.01 -81.00 > 796 -1818.4637 -2194.2752 375.8115 294.57 -67.23 > 797 -1816.4765 -2194.9546 378.4780 296.66 -76.13 > 798 -1818.3613 -2196.2338 377.8725 296.19 -115.59 > 799 -1817.2069 -2197.5636 380.3568 298.14 -113.74 > 800 -1817.6036 -2198.7858 381.1822 298.78 -119.53 > > Average Values for the Last 100 Out of 800 Dynamics Steps > > Simulation Time 1.6000 Picosecond > Total Energy -1812.5921 Kcal/mole (+/- 4.3359) > Potential Energy -2198.3224 Kcal/mole (+/- 8.2281) > Kinetic Energy 385.7303 Kcal/mole (+/- 7.5466) > Intermolecular -2198.3224 Kcal/mole (+/- 8.2281) > Temperature 302.35 Kelvin (+/- 5.92) > Pressure 457.79 Atmosphere (+/- 416.79) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 800 Dynamics Steps > > Current Time 1.6000 Picosecond > Current Potential -2198.7858 Kcal/mole > Current Kinetic 381.1822 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 16 > Coordinate File anion.016 > > MD Step E Total E Potential E Kinetic Temp Pres > > 801 -1815.9862 -2200.0960 384.1098 301.08 -88.91 > 802 -1820.0742 -2201.7137 381.6394 299.14 -89.09 > 803 -1817.4238 -2203.5793 386.1555 302.68 -6.10 > 804 -1824.4543 -2205.2888 380.8345 298.51 -0.54 > 805 -1825.8812 -2206.4362 380.5550 298.29 89.93 > 806 -1826.3805 -2206.9210 380.5405 298.28 172.45 > 807 -1827.4150 -2206.6733 379.2583 297.27 248.73 > 808 -1827.1741 -2205.8507 378.6765 296.82 334.46 > 809 -1822.7648 -2204.8698 382.1049 299.51 440.10 > 810 -1820.9566 -2204.1939 383.2373 300.39 502.37 > 811 -1824.5980 -2204.1620 379.5640 297.51 521.73 > 812 -1827.2942 -2204.9133 377.6191 295.99 554.45 > 813 -1825.9795 -2206.2309 380.2513 298.05 605.54 > 814 -1822.5834 -2207.4852 384.9018 301.70 659.83 > 815 -1821.1809 -2207.7785 386.5976 303.03 706.57 > 816 -1820.8875 -2206.2409 385.3534 302.05 775.33 > 817 -1815.9703 -2202.3697 386.3994 302.87 905.71 > 818 -1813.1856 -2196.1520 382.9664 300.18 1025.73 > 819 -1815.5088 -2188.3471 372.8383 292.24 1127.61 > 820 -1814.0985 -2180.5760 366.4775 287.26 1261.90 > 821 -1814.3432 -2174.6045 360.2612 282.38 1335.20 > 822 -1810.2571 -2171.9935 361.7364 283.54 1390.82 > 823 -1810.0318 -2173.6577 363.6259 285.02 1339.49 > 824 -1812.4693 -2179.5902 367.1209 287.76 1219.81 > 825 -1808.4013 -2188.7944 380.3930 298.16 1107.98 > 826 -1806.2626 -2199.3549 393.0922 308.12 941.77 > 827 -1804.4440 -2208.8094 404.3654 316.95 802.95 > 828 -1805.5128 -2215.2589 409.7461 321.17 704.23 > 829 -1810.4362 -2217.9237 407.4875 319.40 665.83 > 830 -1810.7907 -2217.2593 406.4686 318.60 746.09 > 831 -1811.4799 -2214.2471 402.7671 315.70 861.26 > 832 -1814.6606 -2209.7770 395.1164 309.70 993.40 > 833 -1814.9816 -2204.6351 389.6535 305.42 1169.99 > 834 -1817.4822 -2199.4489 381.9667 299.40 1321.87 > 835 -1819.5812 -2194.8965 375.3152 294.18 1470.59 > 836 -1819.8968 -2191.7294 371.8326 291.45 1600.28 > 837 -1816.7846 -2190.5144 373.7297 292.94 1703.75 > 838 -1814.6684 -2191.3266 376.6582 295.24 1737.85 > 839 -1817.1640 -2193.6435 376.4795 295.10 1696.11 > 840 -1815.5946 -2196.5562 380.9616 298.61 1667.32 > 841 -1815.0631 -2198.9920 383.9289 300.94 1605.60 > 842 -1814.0653 -2200.0652 385.9999 302.56 1561.81 > 843 -1814.6720 -2199.6101 384.9381 301.73 1528.77 > 844 -1817.4670 -2198.2692 380.8022 298.48 1509.16 > 845 -1818.5804 -2197.2764 378.6960 296.83 1518.13 > 846 -1816.3555 -2197.8309 381.4754 299.01 1534.63 > 847 -1813.1290 -2200.3599 387.2309 303.52 1524.03 > 848 -1814.7748 -2204.1495 389.3748 305.20 1455.41 > 849 -1814.1182 -2207.7306 393.6124 308.53 1417.88 > 850 -1816.0467 -2209.6477 393.6010 308.52 1374.48 > > Instantaneous Values for Frame Saved at 850 Dynamics Steps > > Current Time 1.7000 Picosecond > Current Potential -2209.6477 Kcal/mole > Current Kinetic 393.6010 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 17 > Coordinate File anion.017 > > 851 -1814.8949 -2209.1165 394.2215 309.00 1398.83 > 852 -1814.3208 -2206.3722 392.0515 307.30 1448.64 > 853 -1811.4342 -2202.4521 391.0179 306.49 1545.65 > 854 -1808.8779 -2198.7036 389.8258 305.56 1642.02 > 855 -1808.3138 -2196.2128 387.8989 304.05 1716.66 > 856 -1805.7221 -2195.4333 389.7113 305.47 1790.91 > 857 -1804.8543 -2195.9406 391.0863 306.55 1825.30 > 858 -1806.6870 -2196.6545 389.9675 305.67 1839.56 > 859 -1804.2937 -2196.5079 392.2143 307.43 1903.45 > 860 -1806.6521 -2194.8629 388.2108 304.29 1941.06 > 861 -1807.0519 -2191.8058 384.7539 301.58 2030.61 > 862 -1808.9712 -2187.9699 378.9987 297.07 2110.28 > 863 -1804.7058 -2184.1289 379.4231 297.40 2229.41 > 864 -1804.5594 -2180.8829 376.3235 294.97 2272.95 > 865 -1802.8929 -2178.8396 375.9467 294.68 2303.87 > 866 -1799.2871 -2178.6378 379.3507 297.35 2294.80 > 867 -1799.7056 -2180.7059 381.0002 298.64 2195.82 > 868 -1797.3568 -2185.2257 387.8689 304.02 2075.14 > 869 -1792.8890 -2192.0282 399.1392 312.86 1911.78 > 870 -1790.8763 -2200.3861 409.5098 320.99 1691.59 > 871 -1794.7194 -2209.1991 414.4796 324.88 1432.03 > 872 -1797.7723 -2217.4442 419.6719 328.95 1217.63 > 873 -1798.4796 -2224.3663 425.8867 333.82 1055.89 > 874 -1800.8517 -2229.2390 428.3873 335.78 928.36 > 875 -1802.5293 -2231.5077 428.9785 336.25 876.20 > 876 -1803.5554 -2231.0697 427.5142 335.10 891.89 > 877 -1801.7580 -2228.2543 426.4963 334.30 982.57 > 878 -1802.4158 -2223.6692 421.2535 330.19 1087.64 > 879 -1804.0943 -2218.1852 414.0909 324.58 1213.52 > 880 -1807.9124 -2212.8313 404.9189 317.39 1322.32 > 881 -1804.5942 -2208.4939 403.8997 316.59 1460.72 > 882 -1808.8742 -2205.3940 396.5198 310.80 1484.42 > 883 -1806.9876 -2203.4042 396.4166 310.72 1542.56 > 884 -1809.0178 -2202.3786 393.3609 308.33 1525.64 > 885 -1809.2468 -2202.4562 393.2094 308.21 1515.38 > 886 -1806.7098 -2203.9235 397.2137 311.35 1502.73 > 887 -1807.5577 -2206.5243 398.9666 312.72 1449.64 > 888 -1811.0488 -2209.3327 398.2839 312.19 1397.50 > 889 -1811.5893 -2211.2745 399.6852 313.29 1397.37 > 890 -1812.5582 -2211.6806 399.1223 312.84 1412.05 > 891 -1813.7545 -2210.6843 396.9298 311.13 1447.10 > 892 -1813.0486 -2209.2238 396.1752 310.53 1497.35 > 893 -1816.7201 -2208.4682 391.7481 307.06 1487.61 > 894 -1819.3498 -2209.3616 390.0118 305.70 1459.84 > 895 -1817.6505 -2212.2440 394.5935 309.29 1412.36 > 896 -1817.3444 -2216.5625 399.2181 312.92 1302.52 > 897 -1818.8883 -2221.0986 402.2103 315.27 1168.31 > 898 -1816.8898 -2224.6654 407.7756 319.63 1074.30 > 899 -1819.0418 -2226.6048 407.5629 319.46 966.79 > 900 -1819.8930 -2227.0261 407.1331 319.12 915.30 > > Average Values for the Last 100 Out of 900 Dynamics Steps > > Simulation Time 1.8000 Picosecond > Total Energy -1812.0851 Kcal/mole (+/- 7.9361) > Potential Energy -2203.0727 Kcal/mole (+/- 12.8725) > Kinetic Energy 390.9875 Kcal/mole (+/- 14.6997) > Intermolecular -2203.0727 Kcal/mole (+/- 12.8725) > Temperature 306.47 Kelvin (+/- 11.52) > Pressure 1258.50 Atmosphere (+/- 543.90) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 900 Dynamics Steps > > Current Time 1.8000 Picosecond > Current Potential -2227.0261 Kcal/mole > Current Kinetic 407.1331 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 18 > Coordinate File anion.018 > > MD Step E Total E Potential E Kinetic Temp Pres > > 901 -1817.4852 -2226.6082 409.1230 320.68 906.79 > 902 -1821.5100 -2225.8596 404.3496 316.94 856.98 > 903 -1822.3847 -2224.9841 402.5994 315.57 861.66 > 904 -1826.6774 -2223.9431 397.2657 311.39 842.47 > 905 -1826.7144 -2222.7240 396.0096 310.40 876.64 > 906 -1827.9043 -2221.5328 393.6284 308.54 898.10 > 907 -1828.9840 -2220.7630 391.7790 307.09 930.55 > 908 -1831.5693 -2220.9006 389.3313 305.17 952.08 > 909 -1832.0796 -2222.2035 390.1238 305.79 988.67 > 910 -1833.3783 -2224.3452 390.9669 306.45 1009.54 > 911 -1834.6776 -2226.3725 391.6950 307.02 1039.46 > 912 -1835.7567 -2227.1700 391.4133 306.80 1088.62 > 913 -1832.3617 -2226.0296 393.6678 308.57 1194.20 > 914 -1834.6732 -2222.8886 388.2155 304.30 1269.36 > 915 -1835.6784 -2218.5265 382.8481 300.09 1388.88 > 916 -1837.0174 -2214.2958 377.2784 295.72 1496.79 > 917 -1839.6679 -2211.4995 371.8316 291.45 1573.80 > 918 -1839.6453 -2210.9240 371.2787 291.02 1640.69 > 919 -1839.8200 -2212.5047 372.6847 292.12 1663.64 > 920 -1837.6193 -2215.4645 377.8452 296.17 1678.98 > 921 -1837.6969 -2218.7936 381.0966 298.72 1658.57 > 922 -1839.4134 -2221.7229 382.3095 299.67 1632.98 > 923 -1837.4222 -2223.9139 386.4918 302.94 1643.06 > 924 -1838.4540 -2225.0447 386.5907 303.02 1626.31 > 925 -1837.9381 -2224.7243 386.7861 303.18 1645.57 > 926 -1839.0519 -2222.9054 383.8535 300.88 1668.53 > 927 -1837.5919 -2220.2322 382.6403 299.93 1731.40 > 928 -1836.9384 -2217.9293 380.9909 298.63 1782.89 > 929 -1835.8868 -2217.2434 381.3566 298.92 1827.72 > 930 -1835.8810 -2218.8147 382.9337 300.16 1842.44 > 931 -1834.4786 -2222.3142 387.8356 304.00 1851.18 > 932 -1837.5410 -2226.5562 389.0152 304.92 1818.24 > 933 -1836.0546 -2230.1205 394.0659 308.88 1844.18 > 934 -1835.7230 -2232.0394 396.3163 310.65 1867.46 > 935 -1833.7649 -2231.9998 398.2350 312.15 1927.67 > 936 -1834.1045 -2230.3593 396.2548 310.60 1980.23 > 937 -1833.2000 -2227.8893 394.6893 309.37 2055.20 > 938 -1834.7731 -2225.5199 390.7468 306.28 2103.38 > 939 -1832.8671 -2224.1617 391.2946 306.71 2168.30 > 940 -1831.5102 -2224.4243 392.9141 307.98 2187.56 > 941 -1828.3165 -2226.4103 398.0938 312.04 2183.74 > 942 -1825.5722 -2229.7025 404.1303 316.77 2132.88 > 943 -1822.9906 -2233.5278 410.5372 321.79 2054.13 > 944 -1820.6628 -2237.1290 416.4662 326.44 1961.78 > 945 -1818.1007 -2239.9728 421.8720 330.68 1875.36 > 946 -1820.1142 -2241.7585 421.6442 330.50 1771.92 > 947 -1822.0746 -2242.4565 420.3819 329.51 1708.84 > 948 -1822.8825 -2242.3211 419.4386 328.77 1679.81 > 949 -1823.7034 -2241.7306 418.0272 327.66 1671.94 > 950 -1823.1879 -2241.0992 417.9113 327.57 1693.87 > > Instantaneous Values for Frame Saved at 950 Dynamics Steps > > Current Time 1.9000 Picosecond > Current Potential -2241.0992 Kcal/mole > Current Kinetic 417.9113 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 19 > Coordinate File anion.019 > > 951 -1825.5327 -2240.6806 415.1480 325.41 1703.93 > 952 -1824.2022 -2240.4533 416.2512 326.27 1756.78 > 953 -1822.0412 -2240.0342 417.9930 327.64 1806.54 > 954 -1822.1968 -2238.7630 416.5662 326.52 1844.56 > 955 -1820.5547 -2236.0975 415.5429 325.72 1916.45 > 956 -1823.7993 -2231.7561 407.9568 319.77 1965.58 > 957 -1822.6116 -2225.9382 403.3266 316.14 2082.66 > 958 -1820.5850 -2219.2684 398.6834 312.50 2203.99 > 959 -1820.1925 -2212.7429 392.5504 307.69 2314.25 > 960 -1821.2305 -2207.6271 386.3967 302.87 2404.92 > 961 -1822.0380 -2204.9654 382.9274 300.15 2465.92 > 962 -1817.7408 -2205.0720 387.3312 303.60 2512.51 > 963 -1818.2659 -2207.3537 389.0878 304.98 2457.15 > 964 -1817.8912 -2210.7791 392.8879 307.96 2385.86 > 965 -1816.8509 -2214.4795 397.6286 311.67 2286.74 > 966 -1817.6964 -2217.8652 400.1688 313.66 2152.54 > 967 -1819.5614 -2220.7159 401.1545 314.44 2007.31 > 968 -1817.1774 -2223.1342 405.9568 318.20 1890.03 > 969 -1817.2198 -2225.2189 407.9991 319.80 1734.33 > 970 -1817.3677 -2226.8099 409.4422 320.93 1585.77 > 971 -1813.2221 -2227.4060 414.1838 324.65 1475.61 > 972 -1811.9596 -2226.1312 414.1716 324.64 1353.47 > 973 -1810.2330 -2222.4443 412.2113 323.10 1285.92 > 974 -1812.9166 -2216.8283 403.9117 316.60 1223.47 > 975 -1814.5356 -2210.7678 396.2322 310.58 1204.11 > 976 -1816.3210 -2205.9848 389.6638 305.43 1173.25 > 977 -1817.1980 -2203.5966 386.3986 302.87 1127.32 > 978 -1814.5619 -2203.6808 389.1189 305.00 1081.45 > 979 -1816.4365 -2205.4043 388.9678 304.89 981.57 > 980 -1818.8214 -2207.6995 388.8781 304.81 898.25 > 981 -1823.4968 -2209.7580 386.2613 302.76 812.90 > 982 -1823.3013 -2211.0382 387.7369 303.92 786.71 > 983 -1826.1051 -2211.2227 385.1176 301.87 743.03 > 984 -1826.7240 -2210.3597 383.6357 300.71 747.06 > 985 -1823.0258 -2208.9831 385.9574 302.53 786.95 > 986 -1825.2524 -2207.7581 382.5057 299.82 768.59 > 987 -1823.7301 -2207.3479 383.6179 300.69 782.28 > 988 -1821.9060 -2208.0853 386.1793 302.70 759.48 > 989 -1825.5802 -2209.7823 384.2022 301.15 672.82 > 990 -1827.3796 -2212.0535 384.6739 301.52 601.29 > 991 -1825.7789 -2214.4323 388.6534 304.64 535.17 > 992 -1829.1370 -2216.2496 387.1125 303.43 419.27 > 993 -1828.7623 -2216.9686 388.2063 304.29 358.14 > 994 -1826.0832 -2216.4242 390.3410 305.96 314.38 > 995 -1824.9404 -2214.6426 389.7023 305.46 268.64 > 996 -1827.3510 -2211.8145 384.4634 301.35 222.99 > 997 -1826.9538 -2208.2435 381.2897 298.87 232.09 > 998 -1824.7215 -2204.1428 379.4213 297.40 266.04 > 999 -1821.2429 -2199.6591 378.4162 296.61 324.83 > 1000 -1817.6573 -2195.0942 377.4369 295.85 398.04 > > Average Values for the Last 100 Out of 1000 Dynamics Steps > > Simulation Time 2.0000 Picosecond > Total Energy -1826.3359 Kcal/mole (+/- 7.7617) > Potential Energy -2220.5612 Kcal/mole (+/- 10.8249) > Kinetic Energy 394.2252 Kcal/mole (+/- 12.6178) > Intermolecular -2220.5612 Kcal/mole (+/- 10.8249) > Temperature 309.01 Kelvin (+/- 9.89) > Pressure 1428.38 Atmosphere (+/- 609.90) > Density 1.0062 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 1000 Dynamics Steps > > Current Time 2.0000 Picosecond > Current Potential -2195.0942 Kcal/mole > Current Kinetic 377.4369 Kcal/mole > Lattice Lengths 18.621600 18.621600 18.621600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 20 > Coordinate File anion.020 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Enter Cartesian Coordinate File Name : > Additional Atom Type Parameters : > > Type Class Symbol Description Atomic Mass Valence > > 1 1 O O Water (SPC) 8 15.999 2 > 2 2 H H Water (SPC) 1 1.008 1 > 3 3 Cl- Chloride Ion 17 35.453 0 > 4 4 X- Mystery Anion 26 57.678 0 > 5 5 Br- Bromide Ion 35 79.904 0 > > Additional Bond Stretching Parameters : > > Atom Classes K(S) Length > > 1 2 527.200 1.0000 > > Additional Angle Bending Parameters : > > Atom Classes K(B) Angle > > 2 1 2 37.950 109.470 > > Additional Urey-Bradley Parameters : > > Atom Classes K(UB) Distance > > 2 1 2 39.900 1.6330 > > Additional van der Waals Parameters : > > Atom Class Size Epsilon Reduction > > 1 3.1656 0.1554 0.000 > 2 0.0000 0.0000 0.000 > 3 4.4463 0.1070 0.000 > 4 4.5350 0.0985 0.000 > 5 4.6237 0.0900 0.000 > > Additional Atomic Partial Charge Parameters : > > Atom Type Charge > > 1 -0.8200 > 2 0.4100 > 3 -1.0000 > 4 -1.0000 > 5 -1.0000 > > Free Energy Perturbation : 1.000 Lambda for van der Waals > Free Energy Perturbation : 1.000 Lambda for Electrostatics > > Numbers of First and Last File to Analyze : > Enter the Lambda Increment for FEP : > Enter the System Temperature [300 K] : > Enter Number of Blocks for Sub-Averages [1] : > Consider only Intermolecular Perturbation Energy [N] : > Calculation will Consider Only Intermolecular Interactions > > Lambda Coupling Parameter for FEP : 0.500 > > Hybrid van der Waals Parameters : > > Atom Number Radius Epsilon > 1 4.5350 0.0985 > > Hybrid Atomic Partial Charge Parameters : > > Atom Number Charge > > 1 -1.000 > > Step EB EA EIT ET EV EC > > 1 0.0000 0.0000 0.0000 0.0000 12.7000 -149.1581 > 2 0.0000 0.0000 0.0000 0.0000 7.3471 -126.8521 > 3 0.0000 0.0000 0.0000 0.0000 10.6218 -142.3090 > 4 0.0000 0.0000 0.0000 0.0000 11.4279 -145.2655 > 5 0.0000 0.0000 0.0000 0.0000 5.0221 -130.5633 > 6 0.0000 0.0000 0.0000 0.0000 11.6688 -140.1906 > 7 0.0000 0.0000 0.0000 0.0000 11.2388 -125.7495 > 8 0.0000 0.0000 0.0000 0.0000 12.3598 -140.4875 > 9 0.0000 0.0000 0.0000 0.0000 10.0127 -136.4934 > 10 0.0000 0.0000 0.0000 0.0000 7.9104 -121.9127 > 11 0.0000 0.0000 0.0000 0.0000 12.0049 -127.1462 > 12 0.0000 0.0000 0.0000 0.0000 9.6658 -123.6142 > 13 0.0000 0.0000 0.0000 0.0000 4.3379 -135.4150 > 14 0.0000 0.0000 0.0000 0.0000 10.4216 -143.6966 > 15 0.0000 0.0000 0.0000 0.0000 8.8693 -142.8980 > 16 0.0000 0.0000 0.0000 0.0000 10.4795 -142.5235 > 17 0.0000 0.0000 0.0000 0.0000 12.2803 -130.7515 > 18 0.0000 0.0000 0.0000 0.0000 9.6478 -136.7646 > 19 0.0000 0.0000 0.0000 0.0000 10.0812 -136.0598 > 20 0.0000 0.0000 0.0000 0.0000 10.3835 -126.8523 > > Lambda Coupling Parameter for FEP : 1.000 > > Hybrid van der Waals Parameters : > > Atom Number Radius Epsilon > 1 4.6237 0.0900 > > Hybrid Atomic Partial Charge Parameters : > > Atom Number Charge > > 1 -1.000 > > Step EB EA EIT ET EV EC > > 1 0.0000 0.0000 0.0000 0.0000 14.3923 -149.1581 > 2 0.0000 0.0000 0.0000 0.0000 8.5564 -126.8521 > 3 0.0000 0.0000 0.0000 0.0000 12.1226 -142.3090 > 4 0.0000 0.0000 0.0000 0.0000 13.0137 -145.2655 > 5 0.0000 0.0000 0.0000 0.0000 5.9936 -130.5633 > 6 0.0000 0.0000 0.0000 0.0000 13.2554 -140.1906 > 7 0.0000 0.0000 0.0000 0.0000 12.7657 -125.7495 > 8 0.0000 0.0000 0.0000 0.0000 13.9184 -140.4875 > 9 0.0000 0.0000 0.0000 0.0000 11.3760 -136.4934 > 10 0.0000 0.0000 0.0000 0.0000 9.1245 -121.9127 > 11 0.0000 0.0000 0.0000 0.0000 13.6194 -127.1462 > 12 0.0000 0.0000 0.0000 0.0000 10.9978 -123.6142 > 13 0.0000 0.0000 0.0000 0.0000 5.1997 -135.4150 > 14 0.0000 0.0000 0.0000 0.0000 11.8437 -143.6966 > 15 0.0000 0.0000 0.0000 0.0000 10.1735 -142.8980 > 16 0.0000 0.0000 0.0000 0.0000 11.9053 -142.5235 > 17 0.0000 0.0000 0.0000 0.0000 13.8528 -130.7515 > 18 0.0000 0.0000 0.0000 0.0000 11.0090 -136.7646 > 19 0.0000 0.0000 0.0000 0.0000 11.5013 -136.0598 > 20 0.0000 0.0000 0.0000 0.0000 11.8099 -126.8523 > > Lambda Coupling Parameter for FEP : 0.000 > > Hybrid van der Waals Parameters : > > Atom Number Radius Epsilon > 1 4.4463 0.1070 > > Hybrid Atomic Partial Charge Parameters : > > Atom Number Charge > > 1 -1.000 > > Step EB EA EIT ET EV EC > > 1 0.0000 0.0000 0.0000 0.0000 11.0518 -149.1581 > 2 0.0000 0.0000 0.0000 0.0000 6.1789 -126.8521 > 3 0.0000 0.0000 0.0000 0.0000 9.1638 -142.3090 > 4 0.0000 0.0000 0.0000 0.0000 9.8861 -145.2655 > 5 0.0000 0.0000 0.0000 0.0000 4.0885 -130.5633 > 6 0.0000 0.0000 0.0000 0.0000 10.1250 -140.1906 > 7 0.0000 0.0000 0.0000 0.0000 9.7530 -125.7495 > 8 0.0000 0.0000 0.0000 0.0000 10.8383 -140.4875 > 9 0.0000 0.0000 0.0000 0.0000 8.6863 -136.4934 > 10 0.0000 0.0000 0.0000 0.0000 6.7347 -121.9127 > 11 0.0000 0.0000 0.0000 0.0000 10.4332 -127.1462 > 12 0.0000 0.0000 0.0000 0.0000 8.3704 -123.6142 > 13 0.0000 0.0000 0.0000 0.0000 3.5103 -135.4150 > 14 0.0000 0.0000 0.0000 0.0000 9.0380 -143.6966 > 15 0.0000 0.0000 0.0000 0.0000 7.6043 -142.8980 > 16 0.0000 0.0000 0.0000 0.0000 9.0921 -142.5235 > 17 0.0000 0.0000 0.0000 0.0000 10.7463 -130.7515 > 18 0.0000 0.0000 0.0000 0.0000 8.3254 -136.7646 > 19 0.0000 0.0000 0.0000 0.0000 8.7014 -136.0598 > 20 0.0000 0.0000 0.0000 0.0000 8.9962 -126.8523 > > Step E0 EP EM DEP DEM > > 1 -136.4581 -134.7658 -138.1063 1.6924 -1.6482 > 2 -119.5050 -118.2957 -120.6732 1.2093 -1.1682 > 3 -131.6872 -130.1864 -133.1452 1.5008 -1.4580 > 4 -133.8376 -132.2518 -135.3794 1.5858 -1.5418 > 5 -125.5412 -124.5697 -126.4748 0.9715 -0.9336 > > Block NStep BADEP BADEM BDAP BDAM > > 1 5 1.3920 -1.3499 1.3305 -1.4026 > > Step E0 EP EM DEP DEM > > 6 -128.5218 -126.9351 -130.0656 1.5866 -1.5439 > 7 -114.5107 -112.9838 -115.9965 1.5269 -1.4858 > 8 -128.1277 -126.5691 -129.6493 1.5586 -1.5216 > 9 -126.4806 -125.1174 -127.8071 1.3633 -1.3265 > 10 -114.0023 -112.7882 -115.1780 1.2141 -1.1757 > > Block NStep BADEP BADEM BDAP BDAM > > 2 10 1.4499 -1.4107 1.4324 -1.4262 > > Step E0 EP EM DEP DEM > > 11 -115.1413 -113.5268 -116.7130 1.6145 -1.5717 > 12 -113.9484 -112.6164 -115.2438 1.3320 -1.2954 > 13 -131.0771 -130.2153 -131.9046 0.8618 -0.8275 > 14 -133.2750 -131.8529 -134.6586 1.4221 -1.3836 > 15 -134.0286 -132.7245 -135.2937 1.3042 -1.2650 > > Block NStep BADEP BADEM BDAP BDAM > > 3 15 1.3069 -1.2687 1.2507 -1.3137 > > Step E0 EP EM DEP DEM > > 16 -132.0440 -130.6181 -133.4314 1.4259 -1.3874 > 17 -118.4712 -116.8988 -120.0052 1.5724 -1.5340 > 18 -127.1168 -125.7556 -128.4393 1.3612 -1.3225 > 19 -125.9786 -124.5585 -127.3584 1.4201 -1.3798 > 20 -116.4687 -115.0424 -117.8560 1.4263 -1.3873 > > Block NStep BADEP BADEM BDAP BDAM > > 4 20 1.4412 -1.4022 1.4372 -1.4065 > > Running Averages over 20 Steps with Std Error from 4 Blocks : > > Free Energy : > > DA(+) = 1.3576 with Std Error 0.0387 > DA(-) = -1.3888 with Std Error 0.0217 > > Potential Energy : > > DE(+) = 1.3975 with Fluct 0.2055 and Std Error 0.0284 > DE(-) = -1.3579 with Fluct 0.2038 and Std Error 0.0283 > > Component Energies : > > VDW +/- : 1.3975 -1.3579 > CHG +/- : -0.0000 0.0000 > * Testing argon.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Limited Memory BFGS Quasi-Newton Optimization : > > QN Iter F Value G RMS F Move X Move Angle FG Call Comment > > 0 0.6798D+10 0.2027D+11 1 > 1 0.2157D+09 0.5099D+09 0.6582D+10 0.0340 0.00 2 Success > 2 0.1598D+09 0.3673D+09 0.5593D+08 0.0009 1.43 3 Success > 3 0.8115D+08 0.1745D+09 0.7862D+08 0.0020 1.45 4 Success > 4 0.4568D+08 0.9215D+08 0.3547D+08 0.0018 1.49 5 Success > 5 0.2510D+08 0.4674D+08 0.2058D+08 0.0021 1.73 6 Success > 6 0.1425D+08 0.2410D+08 0.1085D+08 0.0021 2.51 7 Success > 7 0.8252D+07 0.1237D+08 0.5993D+07 0.0023 4.32 8 Success > 8 0.4916D+07 0.6392D+07 0.3335D+07 0.0025 7.43 9 Success > 9 0.2971D+07 0.3305D+07 0.1945D+07 0.0028 11.50 10 Success > 10 0.1803D+07 0.1707D+07 0.1168D+07 0.0033 15.33 11 Success > 11 0.1120D+07 0.8978D+06 0.6825D+06 0.0039 18.72 12 Success > 12 0.7404D+06 0.5132D+06 0.3799D+06 0.0042 24.14 13 Success > 13 0.5280D+06 0.3472D+06 0.2124D+06 0.0046 35.14 14 Success > 14 0.4030D+06 0.2835D+06 0.1250D+06 0.0052 51.24 15 Success > 15 0.3225D+06 0.2572D+06 0.8048D+05 0.0063 66.17 16 Success > 16 0.2654D+06 0.2393D+06 0.5708D+05 0.0081 75.91 17 Success > 17 0.2199D+06 0.2175D+06 0.4545D+05 0.0107 81.12 18 Success > 18 0.1781D+06 0.1865D+06 0.4187D+05 0.0153 83.81 19 Success > 19 0.1363D+06 0.1455D+06 0.4175D+05 0.0240 85.42 20 Success > 20 0.9876D+05 0.1027D+06 0.3757D+05 0.0340 86.33 21 Success > 21 74379.2543 73048.6896 24378.6508 0.0340 86.74 22 Success > 22 51757.0423 44302.8216 22622.2120 0.0340 85.45 23 Success > 23 34941.6710 23138.9288 16815.3713 0.0253 81.90 24 Success > 24 24242.2360 12209.7713 10699.4350 0.0121 69.99 25 Success > 25 17641.9893 6159.3287 6600.2467 0.0127 67.02 26 Success > 26 13573.2149 3201.8198 4068.7743 0.0134 63.73 27 Success > 27 10485.8595 1618.7008 3087.3554 0.0154 53.80 28 Success > 28 9204.8548 1365.5281 1281.0047 0.0340 78.47 29 Success > 29 7134.1493 845.4548 2070.7056 0.0183 47.00 30 Success > 30 5344.7787 508.4868 1789.3705 0.0340 58.30 31 Success > 31 4281.9111 295.3299 1062.8676 0.0340 57.55 32 Success > 32 3681.0561 179.7985 600.8550 0.0340 60.46 33 Success > 33 3312.7697 136.9595 368.2864 0.0340 62.59 34 Success > 34 2928.2848 120.6200 384.4849 0.0340 53.79 35 Success > 35 2431.6374 100.2045 496.6474 0.0340 28.45 36 Success > 36 2079.3399 86.6807 352.2975 0.0340 42.50 37 Success > 37 1745.5597 73.7667 333.7802 0.0340 35.80 38 Success > 38 1488.3533 64.0913 257.2065 0.0340 43.27 39 Success > 39 1254.3328 55.1661 234.0205 0.0340 40.18 40 Success > 40 1064.9561 48.0473 189.3767 0.0340 44.38 41 Success > 41 897.7384 41.7056 167.2177 0.0340 43.56 42 Success > 42 758.0880 36.4500 139.6505 0.0340 45.97 43 Success > 43 636.7615 31.8592 121.3265 0.0340 46.34 44 Success > 44 533.3914 27.9579 103.3701 0.0340 47.79 45 Success > 45 443.8210 24.5620 89.5704 0.0340 48.48 46 Success > 46 366.4465 21.6257 77.3745 0.0340 49.36 47 Success > 47 298.9581 19.0502 67.4884 0.0340 49.83 48 Success > 48 240.2340 16.8017 58.7241 0.0340 50.43 49 Success > 49 188.5067 14.8067 51.7273 0.0340 50.48 50 Success > 50 143.0574 13.0478 45.4494 0.0340 50.61 51 Success > 51 103.0124 11.4921 40.0450 0.0340 50.62 52 Success > 52 67.7619 10.1183 35.2505 0.0340 50.65 53 Success > 53 36.8253 8.9099 30.9366 0.0340 50.82 54 Success > 54 9.6677 7.8472 27.1577 0.0340 50.97 55 Success > 55 -14.2122 6.9111 23.8798 0.0340 51.06 56 Success > 56 -35.2091 6.0874 20.9970 0.0340 51.14 57 Success > 57 -53.6903 5.3615 18.4812 0.0340 51.17 58 Success > 58 -69.9624 4.7215 16.2721 0.0340 51.19 59 Success > 59 -84.2942 4.1566 14.3318 0.0340 51.17 60 Success > 60 -96.9164 3.6577 12.6222 0.0340 51.14 61 Success > 61 -108.0293 3.2168 11.1128 0.0340 51.11 62 Success > 62 -117.8084 2.8272 9.7791 0.0340 51.07 63 Success > 63 -126.4087 2.4828 8.6003 0.0340 51.03 64 Success > 64 -133.9691 2.1787 7.5604 0.0340 50.99 65 Success > 65 -140.6153 1.9102 6.6461 0.0340 50.91 66 Success > 66 -146.4607 1.6738 5.8455 0.0340 50.79 67 Success > 67 -151.6094 1.4660 5.1487 0.0340 50.59 68 Success > 68 -160.2294 1.1164 8.6200 0.0680 50.28 70 Success > 69 -163.8302 0.9715 3.6008 0.0340 48.19 71 SmallGrad > > LBFGS -- Normal Termination due to SmallGrad > > Final Function Value : -163.8302 > Final RMS Gradient : 0.9715 > Final Gradient Norm : 11.8982 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Molecular Dynamics Trajectory via Modified Beeman Algorithm > > Average Values for the Last 100 Out of 100 Dynamics Steps > > Simulation Time 0.2000 Picosecond > Total Energy -94.7459 Kcal/mole (+/- 2.9181) > Potential Energy -155.3697 Kcal/mole (+/- 4.6254) > Kinetic Energy 60.6238 Kcal/mole (+/- 3.0644) > Temperature 136.50 Kelvin (+/- 6.90) > Pressure 403.50 Atmosphere (+/- 48.08) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 200 Dynamics Steps > > Simulation Time 0.4000 Picosecond > Total Energy -90.1137 Kcal/mole (+/- 1.6208) > Potential Energy -157.1807 Kcal/mole (+/- 0.7319) > Kinetic Energy 67.0670 Kcal/mole (+/- 1.4817) > Temperature 151.00 Kelvin (+/- 3.34) > Pressure 154.99 Atmosphere (+/- 86.14) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 300 Dynamics Steps > > Simulation Time 0.6000 Picosecond > Total Energy -87.2858 Kcal/mole (+/- 1.8955) > Potential Energy -154.9978 Kcal/mole (+/- 1.1281) > Kinetic Energy 67.7120 Kcal/mole (+/- 1.4510) > Temperature 152.46 Kelvin (+/- 3.27) > Pressure -46.96 Atmosphere (+/- 43.80) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 400 Dynamics Steps > > Simulation Time 0.8000 Picosecond > Total Energy -83.9873 Kcal/mole (+/- 1.5224) > Potential Energy -149.7390 Kcal/mole (+/- 0.7072) > Kinetic Energy 65.7517 Kcal/mole (+/- 1.9814) > Temperature 148.04 Kelvin (+/- 4.46) > Pressure -120.45 Atmosphere (+/- 21.95) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 500 Dynamics Steps > > Simulation Time 1.0000 Picosecond > Total Energy -80.6526 Kcal/mole (+/- 2.9685) > Potential Energy -145.4553 Kcal/mole (+/- 2.0558) > Kinetic Energy 64.8027 Kcal/mole (+/- 2.0334) > Temperature 145.91 Kelvin (+/- 4.58) > Pressure -124.02 Atmosphere (+/- 19.78) > Density 0.5648 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 500 Dynamics Steps > > Current Time 1.0000 Picosecond > Current Potential -142.8428 Kcal/mole > Current Kinetic 69.9020 Kcal/mole > Lattice Lengths 26.020600 26.020600 26.020600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 1 > Coordinate File argon.001 > > Average Values for the Last 100 Out of 600 Dynamics Steps > > Simulation Time 1.2000 Picosecond > Total Energy -78.0735 Kcal/mole (+/- 3.7696) > Potential Energy -142.8531 Kcal/mole (+/- 0.5852) > Kinetic Energy 64.7796 Kcal/mole (+/- 4.2292) > Temperature 145.85 Kelvin (+/- 9.52) > Pressure -136.76 Atmosphere (+/- 23.08) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 700 Dynamics Steps > > Simulation Time 1.4000 Picosecond > Total Energy -74.0862 Kcal/mole (+/- 2.1436) > Potential Energy -141.5424 Kcal/mole (+/- 1.1500) > Kinetic Energy 67.4563 Kcal/mole (+/- 1.7873) > Temperature 151.88 Kelvin (+/- 4.02) > Pressure -150.21 Atmosphere (+/- 21.10) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 800 Dynamics Steps > > Simulation Time 1.6000 Picosecond > Total Energy -71.8382 Kcal/mole (+/- 2.2464) > Potential Energy -138.6188 Kcal/mole (+/- 0.2094) > Kinetic Energy 66.7806 Kcal/mole (+/- 2.1107) > Temperature 150.36 Kelvin (+/- 4.75) > Pressure -75.97 Atmosphere (+/- 16.52) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 900 Dynamics Steps > > Simulation Time 1.8000 Picosecond > Total Energy -71.3002 Kcal/mole (+/- 1.5685) > Potential Energy -138.8723 Kcal/mole (+/- 0.2661) > Kinetic Energy 67.5721 Kcal/mole (+/- 1.5749) > Temperature 152.14 Kelvin (+/- 3.55) > Pressure -37.28 Atmosphere (+/- 8.76) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1000 Dynamics Steps > > Simulation Time 2.0000 Picosecond > Total Energy -72.2873 Kcal/mole (+/- 2.0718) > Potential Energy -139.5698 Kcal/mole (+/- 0.4747) > Kinetic Energy 67.2825 Kcal/mole (+/- 1.9011) > Temperature 151.49 Kelvin (+/- 4.28) > Pressure -42.27 Atmosphere (+/- 12.96) > Density 0.5648 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 1000 Dynamics Steps > > Current Time 2.0000 Picosecond > Current Potential -140.7684 Kcal/mole > Current Kinetic 64.3374 Kcal/mole > Lattice Lengths 26.020600 26.020600 26.020600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 2 > Coordinate File argon.002 > > Average Values for the Last 100 Out of 1100 Dynamics Steps > > Simulation Time 2.2000 Picosecond > Total Energy -77.3040 Kcal/mole (+/- 1.8286) > Potential Energy -144.2757 Kcal/mole (+/- 1.9039) > Kinetic Energy 66.9718 Kcal/mole (+/- 1.1199) > Temperature 150.79 Kelvin (+/- 2.52) > Pressure -114.79 Atmosphere (+/- 21.23) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1200 Dynamics Steps > > Simulation Time 2.4000 Picosecond > Total Energy -83.3224 Kcal/mole (+/- 1.1099) > Potential Energy -145.5256 Kcal/mole (+/- 0.9325) > Kinetic Energy 62.2032 Kcal/mole (+/- 1.7701) > Temperature 140.05 Kelvin (+/- 3.99) > Pressure -79.53 Atmosphere (+/- 38.11) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1300 Dynamics Steps > > Simulation Time 2.6000 Picosecond > Total Energy -77.5911 Kcal/mole (+/- 3.9881) > Potential Energy -143.8096 Kcal/mole (+/- 0.6133) > Kinetic Energy 66.2185 Kcal/mole (+/- 3.6301) > Temperature 149.09 Kelvin (+/- 8.17) > Pressure 40.45 Atmosphere (+/- 31.11) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1400 Dynamics Steps > > Simulation Time 2.8000 Picosecond > Total Energy -77.6162 Kcal/mole (+/- 2.1968) > Potential Energy -143.6611 Kcal/mole (+/- 1.5718) > Kinetic Energy 66.0449 Kcal/mole (+/- 1.2077) > Temperature 148.70 Kelvin (+/- 2.72) > Pressure 60.25 Atmosphere (+/- 29.48) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1500 Dynamics Steps > > Simulation Time 3.0000 Picosecond > Total Energy -77.8086 Kcal/mole (+/- 2.6242) > Potential Energy -144.6284 Kcal/mole (+/- 1.4392) > Kinetic Energy 66.8198 Kcal/mole (+/- 1.5228) > Temperature 150.45 Kelvin (+/- 3.43) > Pressure 22.49 Atmosphere (+/- 19.08) > Density 0.5648 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 1500 Dynamics Steps > > Current Time 3.0000 Picosecond > Current Potential -142.3899 Kcal/mole > Current Kinetic 68.9271 Kcal/mole > Lattice Lengths 26.020600 26.020600 26.020600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 3 > Coordinate File argon.003 > > Average Values for the Last 100 Out of 1600 Dynamics Steps > > Simulation Time 3.2000 Picosecond > Total Energy -75.5044 Kcal/mole (+/- 1.4509) > Potential Energy -145.5987 Kcal/mole (+/- 1.8796) > Kinetic Energy 70.0943 Kcal/mole (+/- 1.7707) > Temperature 157.82 Kelvin (+/- 3.99) > Pressure -6.84 Atmosphere (+/- 35.75) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1700 Dynamics Steps > > Simulation Time 3.4000 Picosecond > Total Energy -74.9356 Kcal/mole (+/- 0.9639) > Potential Energy -144.5911 Kcal/mole (+/- 1.8979) > Kinetic Energy 69.6554 Kcal/mole (+/- 1.8896) > Temperature 156.83 Kelvin (+/- 4.25) > Pressure -16.11 Atmosphere (+/- 20.48) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1800 Dynamics Steps > > Simulation Time 3.6000 Picosecond > Total Energy -80.7831 Kcal/mole (+/- 2.2650) > Potential Energy -144.7279 Kcal/mole (+/- 0.3660) > Kinetic Energy 63.9447 Kcal/mole (+/- 2.2574) > Temperature 143.97 Kelvin (+/- 5.08) > Pressure -65.31 Atmosphere (+/- 15.69) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 1900 Dynamics Steps > > Simulation Time 3.8000 Picosecond > Total Energy -76.6539 Kcal/mole (+/- 1.7961) > Potential Energy -142.2173 Kcal/mole (+/- 0.4282) > Kinetic Energy 65.5633 Kcal/mole (+/- 1.9894) > Temperature 147.62 Kelvin (+/- 4.48) > Pressure -63.45 Atmosphere (+/- 5.60) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2000 Dynamics Steps > > Simulation Time 4.0000 Picosecond > Total Energy -77.8217 Kcal/mole (+/- 2.0709) > Potential Energy -140.6041 Kcal/mole (+/- 0.6086) > Kinetic Energy 62.7824 Kcal/mole (+/- 2.5426) > Temperature 141.36 Kelvin (+/- 5.72) > Pressure -36.28 Atmosphere (+/- 15.26) > Density 0.5648 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 2000 Dynamics Steps > > Current Time 4.0000 Picosecond > Current Potential -140.5780 Kcal/mole > Current Kinetic 61.8242 Kcal/mole > Lattice Lengths 26.020600 26.020600 26.020600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 4 > Coordinate File argon.004 > > Average Values for the Last 100 Out of 2100 Dynamics Steps > > Simulation Time 4.2000 Picosecond > Total Energy -82.1397 Kcal/mole (+/- 1.8798) > Potential Energy -141.9284 Kcal/mole (+/- 0.5798) > Kinetic Energy 59.7888 Kcal/mole (+/- 1.6236) > Temperature 134.62 Kelvin (+/- 3.66) > Pressure -59.84 Atmosphere (+/- 17.55) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2200 Dynamics Steps > > Simulation Time 4.4000 Picosecond > Total Energy -77.3970 Kcal/mole (+/- 2.3038) > Potential Energy -142.9741 Kcal/mole (+/- 0.9681) > Kinetic Energy 65.5771 Kcal/mole (+/- 1.9408) > Temperature 147.65 Kelvin (+/- 4.37) > Pressure -83.53 Atmosphere (+/- 16.75) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2300 Dynamics Steps > > Simulation Time 4.6000 Picosecond > Total Energy -71.3807 Kcal/mole (+/- 1.4983) > Potential Energy -142.8155 Kcal/mole (+/- 1.7420) > Kinetic Energy 71.4348 Kcal/mole (+/- 1.3568) > Temperature 160.84 Kelvin (+/- 3.05) > Pressure -48.00 Atmosphere (+/- 27.41) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2400 Dynamics Steps > > Simulation Time 4.8000 Picosecond > Total Energy -69.9105 Kcal/mole (+/- 1.5113) > Potential Energy -140.1010 Kcal/mole (+/- 0.9060) > Kinetic Energy 70.1905 Kcal/mole (+/- 1.6242) > Temperature 158.04 Kelvin (+/- 3.66) > Pressure 19.82 Atmosphere (+/- 12.79) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2500 Dynamics Steps > > Simulation Time 5.0000 Picosecond > Total Energy -67.5056 Kcal/mole (+/- 2.4855) > Potential Energy -139.9958 Kcal/mole (+/- 2.6902) > Kinetic Energy 72.4902 Kcal/mole (+/- 5.0199) > Temperature 163.21 Kelvin (+/- 11.30) > Pressure 45.09 Atmosphere (+/- 29.27) > Density 0.5648 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 2500 Dynamics Steps > > Current Time 5.0000 Picosecond > Current Potential -144.1756 Kcal/mole > Current Kinetic 78.0800 Kcal/mole > Lattice Lengths 26.020600 26.020600 26.020600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 5 > Coordinate File argon.005 > > Average Values for the Last 100 Out of 2600 Dynamics Steps > > Simulation Time 5.2000 Picosecond > Total Energy -66.1398 Kcal/mole (+/- 2.1379) > Potential Energy -140.2158 Kcal/mole (+/- 2.1045) > Kinetic Energy 74.0761 Kcal/mole (+/- 1.9409) > Temperature 166.79 Kelvin (+/- 4.37) > Pressure 37.46 Atmosphere (+/- 27.03) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2700 Dynamics Steps > > Simulation Time 5.4000 Picosecond > Total Energy -66.3129 Kcal/mole (+/- 1.8207) > Potential Energy -140.1770 Kcal/mole (+/- 0.8948) > Kinetic Energy 73.8641 Kcal/mole (+/- 1.8055) > Temperature 166.31 Kelvin (+/- 4.07) > Pressure 10.07 Atmosphere (+/- 9.17) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2800 Dynamics Steps > > Simulation Time 5.6000 Picosecond > Total Energy -73.2273 Kcal/mole (+/- 3.4395) > Potential Energy -141.5621 Kcal/mole (+/- 0.9297) > Kinetic Energy 68.3349 Kcal/mole (+/- 3.5289) > Temperature 153.86 Kelvin (+/- 7.95) > Pressure -69.51 Atmosphere (+/- 21.69) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 2900 Dynamics Steps > > Simulation Time 5.8000 Picosecond > Total Energy -72.3788 Kcal/mole (+/- 2.1915) > Potential Energy -141.6992 Kcal/mole (+/- 0.8259) > Kinetic Energy 69.3204 Kcal/mole (+/- 2.9270) > Temperature 156.08 Kelvin (+/- 6.59) > Pressure -79.26 Atmosphere (+/- 4.62) > Density 0.5648 Grams/cc (+/- 0.0000) > > Average Values for the Last 100 Out of 3000 Dynamics Steps > > Simulation Time 6.0000 Picosecond > Total Energy -68.7838 Kcal/mole (+/- 2.7116) > Potential Energy -143.6612 Kcal/mole (+/- 1.1971) > Kinetic Energy 74.8774 Kcal/mole (+/- 2.3198) > Temperature 168.59 Kelvin (+/- 5.22) > Pressure -59.33 Atmosphere (+/- 12.99) > Density 0.5648 Grams/cc (+/- 0.0000) > > Instantaneous Values for Frame Saved at 3000 Dynamics Steps > > Current Time 6.0000 Picosecond > Current Potential -145.6642 Kcal/mole > Current Kinetic 75.1519 Kcal/mole > Lattice Lengths 26.020600 26.020600 26.020600 > Lattice Angles 90.000000 90.000000 90.000000 > Frame Number 6 > Coordinate File argon.006 > * Testing cluster.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Enter Cartesian Coordinate File Name : > Enter the Initial Mean Squared Gaussian Width [200.0] : > Additional Atom Type Parameters : > > Type Class Symbol Description Atomic Mass Valence > > 175 175 Ar Argon Atom 18 39.948 0 > > Additional van der Waals Parameters : > > Atom Class Size Epsilon Reduction > > 175 3.3610 0.2824 0.000 > > Additional Atomic Partial Charge Parameters : > > Atom Type Charge > > 175 0.0000 > > Enter Number of Annealing Trials [1] : > Enter Initial and Final Beta [0.01, 10**10] : > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 55.0491 10.0828 2.3010 > 1 -1.6990 52.8122 10.3324 2.3093 Success > 2 -1.0234 42.0004 11.9129 2.3543 Success > 3 -0.5701 32.7709 14.3693 2.4003 Success > 4 -0.2226 28.7438 16.8136 2.4088 Success > 5 0.0830 27.6354 18.6700 2.3547 Success > 6 0.2919 27.0457 19.5904 2.2566 Success > 7 0.4560 25.3879 20.0915 2.1116 Success > 8 0.5823 22.3166 20.0672 1.9287 Retry > 9 0.6708 18.7148 19.6344 1.7501 Success > 10 0.7218 16.6485 19.1580 1.6504 Success > 11 0.8116 14.2455 18.0439 1.5154 Success > 12 0.8862 12.6540 17.0662 1.4226 Success > 13 0.9912 10.7220 15.7244 1.3036 Success > 14 1.1088 8.8889 14.3096 1.1774 Success > 15 1.2355 7.2366 12.8992 1.0444 Success > 16 1.3480 6.0088 11.7471 0.9272 Success > 17 1.4763 4.8361 10.5418 0.7934 Success > 18 1.5821 4.0123 9.6239 0.6820 Success > 19 1.6981 3.2053 8.6755 0.5566 Success > 20 1.7873 2.6002 7.9630 0.4537 Success > 21 1.8642 2.0222 7.3311 0.3532 Success > 22 1.9274 1.4190 6.7705 0.2523 Success > 23 1.9669 0.9080 6.3849 0.1733 Success > 24 2.0016 0.2894 6.0116 0.0861 Retry > 25 2.0307 -0.4317 5.6714 -0.0058 Success > 26 2.0585 -1.3882 5.3236 -0.1170 Retry > 27 2.0817 -2.4378 5.0266 -0.2321 Success > 28 2.1157 -4.3147 4.6209 -0.4393 Success > 29 2.1376 -5.5685 4.4032 -0.5933 Success > 30 2.1738 -7.2633 4.1485 -0.8556 Success > 31 2.2077 -8.2738 4.0091 -1.0814 Success > 32 2.2555 -9.0346 3.9050 -1.3450 Success > 33 2.3157 -9.4720 3.8427 -1.5993 Success > 34 2.3939 -9.7245 3.8044 -1.8480 Success > 35 2.4926 -9.8696 3.7808 -2.0870 Success > 36 2.6131 -9.9569 3.7659 -2.3179 Success > 37 2.7552 -10.0127 3.7560 -2.5435 Success > 38 2.9168 -10.0510 3.7491 -2.7658 Success > 39 3.0945 -10.0794 3.7440 -2.9860 Success > 40 3.2846 -10.1021 3.7400 -3.2052 Success > 41 3.4839 -10.1217 3.7367 -3.4238 Success > 42 3.6895 -10.1396 3.7337 -3.6422 Success > 43 3.8994 -10.1565 3.7310 -3.8605 Success > 44 4.1123 -10.1729 3.7284 -4.0789 Success > 45 4.3272 -10.1889 3.7258 -4.2974 Success > 46 4.5431 -10.2044 3.7233 -4.5158 Success > 47 4.7598 -10.2195 3.7208 -4.7342 Success > 48 4.9768 -10.2342 3.7184 -4.9526 Success > 49 5.1942 -10.2483 3.7159 -5.1709 Success > 50 5.4117 -10.2619 3.7135 -5.3893 Success > 51 5.6293 -10.2752 3.7110 -5.6077 Success > 52 5.8471 -10.2882 3.7085 -5.8262 Success > 53 6.0649 -10.3011 3.7060 -6.0446 Success > 54 6.2828 -10.3139 3.7035 -6.2632 Success > 55 6.5007 -10.3269 3.7009 -6.4817 Success > 56 6.7186 -10.3401 3.6983 -6.7001 Success > 57 6.9364 -10.3535 3.6956 -6.9185 Success > 58 7.1542 -10.3674 3.6929 -7.1368 Success > 59 7.3718 -10.3817 3.6902 -7.3550 Success > 60 7.5895 -10.3965 3.6874 -7.5732 Success > 61 7.8070 -10.4117 3.6846 -7.7913 Success > 62 8.0246 -10.4274 3.6817 -8.0093 Success > 63 8.2421 -10.4435 3.6789 -8.2273 Success > 64 8.4596 -10.4599 3.6760 -8.4453 Success > 65 8.6770 -10.4763 3.6731 -8.6631 Success > 66 8.8945 -10.4926 3.6703 -8.8810 Success > 67 9.1120 -10.5086 3.6676 -9.0987 Success > 68 9.3294 -10.5242 3.6649 -9.3164 Success > 69 9.5470 -10.5393 3.6624 -9.5341 Success > 70 9.7645 -10.5540 3.6599 -9.7517 Success > 71 9.9822 -10.5683 3.6575 -9.9692 Success > 72 10.1999 -10.5826 3.6551 -10.1867 Success > 73 10.4174 -10.5971 3.6527 -10.4039 Success > 74 10.6349 -10.6121 3.6504 -10.6210 Success > 75 10.8523 -10.6277 3.6480 -10.8380 Success > 76 11.0697 -10.6443 3.6455 -11.0548 Success > 77 11.2871 -10.6621 3.6429 -11.2717 Success > 78 11.5044 -10.6815 3.6402 -11.4885 Success > 79 11.7219 -10.7025 3.6374 -11.7054 Success > 80 11.9393 -10.7254 3.6345 -11.9224 Success > 81 12.0000 -10.7321 3.6336 -11.9830 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 81 -11.1435 0.1163 1 > 82 -11.3943 0.1379 0.2508 0.2292 1 NegCurve 6 > 83 -11.6665 0.2395 0.2722 0.3271 2 NegCurve 10 > 84 -11.8287 0.2092 0.1622 0.3051 4 NegCurve 15 > 85 -12.1761 0.3610 0.3475 0.5637 5 NegCurve 21 > 86 -12.4056 0.2501 0.2294 0.3083 15 TruncNewt 34 > 87 -12.5157 0.0343 0.1101 0.1265 21 TruncNewt 42 > 88 -12.5179 0.0014 0.0022 0.0186 25 TruncNewt 47 > 89 -12.5179 0.0000 0.0000 0.0005 31 TruncNewt 54 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 1 : -12.5179 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 47.3031 11.6772 2.3010 > 1 -1.6990 45.9334 11.8809 2.3064 Success > 2 -0.9272 37.5090 13.5063 2.3436 Success > 3 -0.3927 30.3100 16.1266 2.3813 Success > 4 -0.0375 28.0518 17.9825 2.3720 Success > 5 0.2259 27.1444 19.0136 2.3081 Success > 6 0.4188 26.0480 19.6160 2.1931 Success > 7 0.5366 24.3631 19.9557 2.0529 Retry > 8 0.5963 22.2633 20.0564 1.9406 Retry > 9 0.6567 19.5968 19.8782 1.8167 Success > 10 0.7516 16.1633 18.9679 1.6361 Success > 11 0.8233 14.2090 18.0100 1.5255 Success > 12 0.9241 11.9956 16.6208 1.3956 Success > 13 1.0083 10.4388 15.5110 1.2972 Success > 14 1.1251 8.6087 14.0773 1.1671 Success > 15 1.2302 7.2309 12.8922 1.0531 Success > 16 1.3604 5.8118 11.5519 0.9138 Success > 17 1.4711 4.8088 10.5133 0.7962 Success > 18 1.5944 3.8552 9.4464 0.6644 Success > 19 1.6926 3.1705 8.6433 0.5568 Success > 20 1.7813 2.5541 7.9277 0.4530 Success > 21 1.8558 1.9670 7.3038 0.3536 Success > 22 1.9166 1.3427 6.7496 0.2541 Success > 23 1.9543 0.8033 6.3679 0.1765 Success > 24 1.9861 0.1684 6.0122 0.0946 Retry > 25 2.0129 -0.5774 5.6860 0.0087 Success > 26 2.0344 -1.3800 5.4074 -0.0761 Retry > 27 2.0561 -2.4012 5.1210 -0.1792 Success > 28 2.0884 -4.2417 4.7155 -0.3693 Success > 29 2.1100 -5.5082 4.4848 -0.5168 Success > 30 2.1435 -7.1725 4.2182 -0.7602 Success > 31 2.1737 -8.2027 4.0672 -0.9705 Success > 32 2.2145 -9.0128 3.9515 -1.2141 Success > 33 2.2658 -9.5200 3.8779 -1.4561 Success > 34 2.3337 -9.8329 3.8303 -1.6986 Success > 35 2.4203 -10.0214 3.8003 -1.9331 Success > 36 2.5285 -10.1416 3.7806 -2.1618 Success > 37 2.6596 -10.2249 3.7671 -2.3870 Success > 38 2.8124 -10.2885 3.7573 -2.6100 Success > 39 2.9832 -10.3418 3.7498 -2.8310 Success > 40 3.1684 -10.3904 3.7437 -3.0509 Success > 41 3.3643 -10.4374 3.7384 -3.2704 Success > 42 3.5678 -10.4839 3.7336 -3.4898 Success > 43 3.7766 -10.5301 3.7292 -3.7094 Success > 44 3.9888 -10.5751 3.7251 -3.9292 Success > 45 4.2028 -10.6177 3.7213 -4.1488 Success > 46 4.4179 -10.6568 3.7179 -4.3682 Success > 47 4.6335 -10.6919 3.7149 -4.5874 Success > 48 4.8492 -10.7232 3.7123 -4.8060 Success > 49 5.0647 -10.7515 3.7099 -5.0238 Success > 50 5.2800 -10.7774 3.7078 -5.2411 Success > 51 5.4954 -10.8016 3.7059 -5.4580 Success > 52 5.7111 -10.8246 3.7040 -5.6747 Success > 53 5.9270 -10.8469 3.7023 -5.8914 Success > 54 6.1433 -10.8686 3.7005 -6.1083 Success > 55 6.3600 -10.8898 3.6988 -6.3254 Success > 56 6.5770 -10.9107 3.6972 -6.5427 Success > 57 6.7943 -10.9313 3.6955 -6.7603 Success > 58 7.0119 -10.9517 3.6939 -6.9781 Success > 59 7.2296 -10.9717 3.6924 -7.1960 Success > 60 7.4475 -10.9915 3.6908 -7.4141 Success > 61 7.6655 -11.0110 3.6893 -7.6323 Success > 62 7.8834 -11.0303 3.6879 -7.8504 Success > 63 8.1013 -11.0492 3.6865 -8.0684 Success > 64 8.3192 -11.0677 3.6851 -8.2865 Success > 65 8.5370 -11.0856 3.6838 -8.5045 Success > 66 8.7548 -11.1029 3.6826 -8.7226 Success > 67 8.9727 -11.1193 3.6815 -8.9407 Success > 68 9.1907 -11.1347 3.6805 -9.1590 Success > 69 9.4087 -11.1487 3.6796 -9.3773 Success > 70 9.6266 -11.1612 3.6788 -9.5956 Success > 71 9.8445 -11.1722 3.6781 -9.8140 Success > 72 10.0624 -11.1815 3.6776 -10.0323 Success > 73 10.2803 -11.1893 3.6772 -10.2507 Success > 74 10.4982 -11.1957 3.6769 -10.4691 Success > 75 10.7162 -11.2008 3.6767 -10.6875 Success > 76 10.9343 -11.2049 3.6766 -10.9060 Success > 77 11.1525 -11.2080 3.6765 -11.1246 Success > 78 11.3708 -11.2105 3.6765 -11.3432 Success > 79 11.5893 -11.2124 3.6765 -11.5620 Success > 80 11.8077 -11.2139 3.6765 -11.7807 Success > 81 12.0000 -11.2150 3.6765 -11.9731 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 81 -11.6980 0.0387 1 > 82 -11.7039 0.0031 0.0059 0.0380 4 TruncNewt 6 > 83 -11.7040 0.0000 0.0000 0.0013 9 TruncNewt 12 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 2 : -11.7040 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 53.5774 10.6377 2.3010 > 1 -1.6990 51.4070 10.8534 2.3090 Success > 2 -0.9239 38.8458 12.5868 2.3646 Success > 3 -0.4055 29.6016 15.3127 2.4195 Success > 4 -0.0519 26.9993 17.4319 2.4134 Success > 5 0.1997 26.2486 18.7075 2.3443 Success > 6 0.3870 25.1235 19.4693 2.2268 Success > 7 0.5422 22.9198 19.7525 2.0611 Success > 8 0.6350 20.8707 19.5701 1.9282 Retry > 9 0.7303 18.3956 19.0594 1.7664 Success > 10 0.7991 15.9274 18.5210 1.6179 Retry > 11 0.8699 13.7752 17.6776 1.4830 Success > 12 0.9326 12.3602 16.8428 1.3914 Success > 13 1.0156 10.7806 15.7589 1.2874 Success > 14 1.1150 9.1707 14.5343 1.1738 Success > 15 1.2294 7.6109 13.2317 1.0493 Success > 16 1.3519 6.2225 11.9569 0.9192 Success > 17 1.4627 5.1705 10.9013 0.8024 Success > 18 1.5896 4.1486 9.7891 0.6682 Success > 19 1.6939 3.4072 8.9336 0.5554 Success > 20 1.7914 2.7407 8.1571 0.4440 Success > 21 1.8746 2.1268 7.4848 0.3368 Success > 22 1.9429 1.5082 6.8997 0.2303 Success > 23 1.9984 0.8226 6.3807 0.1191 Success > 24 2.0334 0.2279 6.0258 0.0295 Success > 25 2.0663 -0.5132 5.6739 -0.0752 Retry > 26 2.0935 -1.3027 5.3750 -0.1815 Success > 27 2.1330 -2.7384 4.9568 -0.3722 Success > 28 2.1585 -3.7792 4.7171 -0.5172 Success > 29 2.1980 -5.3065 4.4244 -0.7595 Success > 30 2.2254 -6.1707 4.2791 -0.9276 Success > 31 2.2744 -7.2318 4.1124 -1.2009 Success > 32 2.3129 -7.7381 4.0349 -1.3840 Success > 33 2.3732 -8.2071 3.9629 -1.6221 Success > 34 2.4604 -8.5470 3.9096 -1.8917 Success > 35 2.5640 -8.7479 3.8784 -2.1408 Success > 36 2.6887 -8.8855 3.8586 -2.3806 Success > 37 2.8312 -8.9875 3.8457 -2.6090 Success > 38 2.9914 -9.0691 3.8366 -2.8323 Success > 39 3.1673 -9.1366 3.8300 -3.0534 Success > 40 3.3558 -9.1936 3.8249 -3.2735 Success > 41 3.5534 -9.2435 3.8210 -3.4927 Success > 42 3.7562 -9.2887 3.8176 -3.7100 Success > 43 3.9629 -9.3306 3.8146 -3.9263 Success > 44 4.1723 -9.3700 3.8119 -4.1422 Success > 45 4.3839 -9.4067 3.8093 -4.3582 Success > 46 4.5970 -9.4407 3.8068 -4.5744 Success > 47 4.8114 -9.4717 3.8045 -4.7910 Success > 48 5.0265 -9.4998 3.8024 -5.0078 Success > 49 5.2424 -9.5252 3.8003 -5.2249 Success > 50 5.4587 -9.5482 3.7984 -5.4422 Success > 51 5.6753 -9.5691 3.7966 -5.6596 Success > 52 5.8920 -9.5881 3.7950 -5.8770 Success > 53 6.1086 -9.6058 3.7934 -6.0941 Success > 54 6.3251 -9.6225 3.7919 -6.3111 Success > 55 6.5416 -9.6389 3.7904 -6.5279 Success > 56 6.7580 -9.6553 3.7889 -6.7447 Success > 57 6.9745 -9.6723 3.7875 -6.9614 Success > 58 7.1911 -9.6904 3.7859 -7.1782 Success > 59 7.4077 -9.7100 3.7843 -7.3951 Success > 60 7.6246 -9.7315 3.7825 -7.6121 Success > 61 7.8416 -9.7552 3.7807 -7.8293 Success > 62 8.0587 -9.7812 3.7787 -8.0468 Success > 63 8.2761 -9.8093 3.7766 -8.2646 Success > 64 8.4938 -9.8389 3.7745 -8.4828 Success > 65 8.7118 -9.8684 3.7724 -8.7016 Success > 66 8.9301 -9.8965 3.7705 -8.9210 Success > 67 9.1480 -9.9218 3.7689 -9.1402 Success > 68 9.3654 -9.9443 3.7676 -9.3590 Success > 69 9.5824 -9.9650 3.7666 -9.5772 Success > 70 9.7988 -9.9850 3.7657 -9.7948 Success > 71 10.0150 -10.0051 3.7650 -10.0118 Success > 72 10.2311 -10.0262 3.7643 -10.2286 Success > 73 10.4474 -10.0488 3.7636 -10.4454 Success > 74 10.6640 -10.0733 3.7628 -10.6623 Success > 75 10.8809 -10.1001 3.7619 -10.8795 Success > 76 11.0981 -10.1298 3.7609 -11.0968 Success > 77 11.3155 -10.1626 3.7598 -11.3144 Success > 78 11.5331 -10.1989 3.7585 -11.5322 Success > 79 11.7508 -10.2390 3.7571 -11.7501 Success > 80 11.9687 -10.2829 3.7556 -11.9681 Success > 81 12.0000 -10.2895 3.7553 -11.9994 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 81 -10.7700 0.1616 1 > 82 -11.1407 0.2645 0.3707 0.2179 1 NegCurve 7 > 83 -11.2439 0.1056 0.1031 0.2050 5 NegCurve 13 > 84 -11.2659 0.0158 0.0220 0.0679 9 TruncNewt 18 > 85 -11.2663 0.0005 0.0004 0.0071 13 TruncNewt 23 > 86 -11.2663 0.0000 0.0000 0.0002 19 TruncNewt 30 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 3 : -11.2663 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 45.9634 12.0251 2.3010 > 1 -1.6990 44.7953 12.2153 2.3060 Success > 2 -1.0272 38.7177 13.4174 2.3343 Success > 3 -0.5417 32.1783 15.4787 2.3701 Success > 4 -0.1784 28.8803 17.4605 2.3781 Success > 5 0.1223 27.6259 18.8478 2.3307 Success > 6 0.3276 26.7250 19.6032 2.2334 Success > 7 0.5198 23.6739 20.0881 2.0200 Success > 8 0.5980 20.7749 19.9803 1.8758 Retry > 9 0.6705 17.8299 19.5008 1.7324 Success > 10 0.7299 15.8778 18.8413 1.6312 Retry > 11 0.7772 14.6307 18.2325 1.5627 Success > 12 0.8551 12.8764 17.1912 1.4633 Success > 13 0.9590 10.8845 15.8286 1.3436 Success > 14 1.0756 8.9968 14.3857 1.2166 Success > 15 1.2041 7.2711 12.9214 1.0802 Success > 16 1.3170 6.0135 11.7441 0.9616 Success > 17 1.4444 4.8317 10.5295 0.8279 Success > 18 1.5489 4.0117 9.6134 0.7176 Success > 19 1.6636 3.2147 8.6700 0.5940 Success > 20 1.7519 2.6247 7.9637 0.4935 Success > 21 1.8287 2.0679 7.3361 0.3960 Success > 22 1.8923 1.4958 6.7788 0.2993 Success > 23 1.9321 1.0168 6.3946 0.2241 Success > 24 1.9672 0.4400 6.0208 0.1413 Retry > 25 1.9965 -0.2351 5.6770 0.0539 Success > 26 2.0240 -1.1269 5.3272 -0.0507 Retry > 27 2.0471 -2.1440 5.0199 -0.1610 Success > 28 2.0674 -3.2700 4.7504 -0.2786 Retry > 29 2.0878 -4.5614 4.4995 -0.4147 Success > 30 2.1193 -6.5747 4.1840 -0.6502 Success > 31 2.1414 -7.7370 4.0275 -0.8181 Success > 32 2.1810 -9.1011 3.8561 -1.0914 Success > 33 2.2123 -9.6996 3.7817 -1.2730 Success > 34 2.2624 -10.2114 3.7163 -1.5074 Success > 35 2.3374 -10.5558 3.6699 -1.7701 Success > 36 2.4297 -10.7466 3.6427 -2.0117 Success > 37 2.5454 -10.8671 3.6249 -2.2470 Success > 38 2.6837 -10.9494 3.6127 -2.4762 Success > 39 2.8426 -11.0111 3.6038 -2.7013 Success > 40 3.0186 -11.0616 3.5967 -2.9239 Success > 41 3.2078 -11.1060 3.5908 -3.1448 Success > 42 3.4064 -11.1475 3.5855 -3.3647 Success > 43 3.6117 -11.1877 3.5806 -3.5841 Success > 44 3.8212 -11.2275 3.5759 -3.8029 Success > 45 4.0335 -11.2677 3.5714 -4.0214 Success > 46 4.2477 -11.3084 3.5669 -4.2398 Success > 47 4.4629 -11.3498 3.5625 -4.4580 Success > 48 4.6788 -11.3920 3.5581 -4.6761 Success > 49 4.8951 -11.4351 3.5537 -4.8941 Success > 50 5.1117 -11.4789 3.5493 -5.1120 Success > 51 5.3283 -11.5233 3.5450 -5.3297 Success > 52 5.5451 -11.5683 3.5407 -5.5472 Success > 53 5.7619 -11.6136 3.5364 -5.7646 Success > 54 5.9787 -11.6589 3.5322 -5.9819 Success > 55 6.1957 -11.7039 3.5280 -6.1992 Success > 56 6.4129 -11.7485 3.5239 -6.4164 Success > 57 6.6302 -11.7923 3.5198 -6.6336 Success > 58 6.8473 -11.8349 3.5159 -6.8505 Success > 59 7.0642 -11.8759 3.5122 -7.0670 Success > 60 7.2809 -11.9149 3.5086 -7.2834 Success > 61 7.4976 -11.9512 3.5053 -7.4996 Success > 62 7.7142 -11.9844 3.5022 -7.7159 Success > 63 7.9307 -12.0138 3.4994 -7.9322 Success > 64 8.1474 -12.0391 3.4970 -8.1487 Success > 65 8.3641 -12.0601 3.4950 -8.3655 Success > 66 8.5811 -12.0769 3.4933 -8.5826 Success > 67 8.7983 -12.0899 3.4920 -8.8000 Success > 68 9.0157 -12.0996 3.4909 -9.0178 Success > 69 9.2333 -12.1066 3.4902 -9.2358 Success > 70 9.4512 -12.1116 3.4896 -9.4540 Success > 71 9.6694 -12.1150 3.4892 -9.6725 Success > 72 9.8877 -12.1174 3.4889 -9.8911 Success > 73 10.1063 -12.1190 3.4888 -10.1099 Success > 74 10.3250 -12.1201 3.4886 -10.3287 Success > 75 10.5438 -12.1209 3.4885 -10.5477 Success > 76 10.7627 -12.1214 3.4885 -10.7667 Success > 77 10.9817 -12.1217 3.4884 -10.9857 Success > 78 11.2007 -12.1220 3.4884 -11.2048 Success > 79 11.4197 -12.1221 3.4884 -11.4239 Success > 80 11.6388 -12.1222 3.4884 -11.6430 Success > 81 11.8579 -12.1223 3.4884 -11.8621 Success > 82 12.0000 -12.1223 3.4884 -12.0042 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 82 -12.5168 0.0295 1 > 83 -12.5179 0.0005 0.0011 0.0092 4 TruncNewt 6 > 84 -12.5179 0.0000 0.0000 0.0002 9 TruncNewt 12 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 4 : -12.5179 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 52.8957 10.6911 2.3010 > 1 -1.6990 50.8716 10.9114 2.3087 Success > 2 -1.0425 41.3542 12.2175 2.3503 Success > 3 -0.5713 32.2689 14.3196 2.4043 Success > 4 -0.2174 28.0136 16.3052 2.4331 Success > 5 0.0768 26.5579 17.7400 2.4122 Success > 6 0.2811 25.9047 18.5349 2.3494 Success > 7 0.4843 24.6350 19.0956 2.2248 Success > 8 0.6377 23.3595 19.1416 2.0876 Success > 9 0.7106 21.8430 19.1602 2.0044 Retry > 10 0.7708 20.2676 19.0377 1.9349 Success > 11 0.8429 18.4599 18.6602 1.8290 Success > 12 0.9115 16.5236 18.0907 1.7021 Success > 13 0.9537 15.1337 17.7083 1.6060 Retry > 14 0.9885 13.7088 17.3336 1.5031 Success > 15 1.0242 12.4602 16.8051 1.4105 Retry > 16 1.0616 11.4428 16.2024 1.3367 Success > 17 1.1235 10.0773 15.2420 1.2404 Success > 18 1.1852 8.9441 14.3610 1.1580 Success > 19 1.2726 7.5970 13.2271 1.0509 Success > 20 1.3584 6.4934 12.2212 0.9510 Success > 21 1.4682 5.3210 11.0614 0.8269 Success > 22 1.5667 4.4403 10.1179 0.7171 Success > 23 1.6824 3.5470 9.0983 0.5878 Success > 24 1.7738 2.8899 8.3315 0.4813 Success > 25 1.8529 2.2914 7.6667 0.3799 Success > 26 1.9173 1.7034 7.0963 0.2820 Success > 27 1.9569 1.2332 6.7180 0.2087 Success > 28 1.9905 0.7051 6.3709 0.1329 Retry > 29 2.0187 0.1094 6.0569 0.0552 Success > 30 2.0449 -0.6265 5.7475 -0.0321 Retry > 31 2.0669 -1.4139 5.4787 -0.1188 Success > 32 2.0987 -2.8331 5.0910 -0.2706 Success > 33 2.1195 -3.8721 4.8557 -0.3891 Success > 34 2.1531 -5.4749 4.5414 -0.6048 Success > 35 2.1828 -6.6071 4.3421 -0.8029 Success > 36 2.2231 -7.6404 4.1708 -1.0534 Success > 37 2.2612 -8.2266 4.0762 -1.2561 Success > 38 2.3164 -8.7073 3.9980 -1.4927 Success > 39 2.3859 -9.0266 3.9447 -1.7234 Success > 40 2.4748 -9.2464 3.9071 -1.9533 Success > 41 2.5851 -9.4023 3.8802 -2.1807 Success > 42 2.7175 -9.5207 3.8604 -2.4061 Success > 43 2.8697 -9.6181 3.8455 -2.6288 Success > 44 3.0390 -9.7038 3.8336 -2.8496 Success > 45 3.2214 -9.7813 3.8239 -3.0688 Success > 46 3.4137 -9.8488 3.8159 -3.2870 Success > 47 3.6136 -9.9025 3.8095 -3.5054 Success > 48 3.8191 -9.9404 3.8045 -3.7241 Success > 49 4.0284 -9.9646 3.8008 -3.9428 Success > 50 4.2391 -9.9798 3.7981 -4.1602 Success > 51 4.4504 -9.9901 3.7960 -4.3761 Success > 52 4.6625 -9.9977 3.7943 -4.5913 Success > 53 4.8758 -10.0040 3.7927 -4.8068 Success > 54 5.0904 -10.0095 3.7913 -5.0229 Success > 55 5.3062 -10.0146 3.7900 -5.2399 Success > 56 5.5230 -10.0195 3.7888 -5.4576 Success > 57 5.7406 -10.0242 3.7876 -5.6759 Success > 58 5.9587 -10.0290 3.7865 -5.8946 Success > 59 6.1769 -10.0337 3.7853 -6.1134 Success > 60 6.3953 -10.0385 3.7842 -6.3324 Success > 61 6.6137 -10.0434 3.7830 -6.5513 Success > 62 6.8321 -10.0485 3.7819 -6.7703 Success > 63 7.0506 -10.0538 3.7808 -6.9893 Success > 64 7.2691 -10.0593 3.7796 -7.2083 Success > 65 7.4876 -10.0652 3.7784 -7.4274 Success > 66 7.7061 -10.0713 3.7772 -7.6464 Success > 67 7.9245 -10.0779 3.7759 -7.8655 Success > 68 8.1430 -10.0849 3.7746 -8.0846 Success > 69 8.3615 -10.0924 3.7733 -8.3038 Success > 70 8.5800 -10.1005 3.7719 -8.5229 Success > 71 8.7984 -10.1092 3.7704 -8.7421 Success > 72 9.0169 -10.1187 3.7690 -8.9613 Success > 73 9.2353 -10.1288 3.7674 -9.1805 Success > 74 9.4537 -10.1399 3.7658 -9.3998 Success > 75 9.6720 -10.1518 3.7641 -9.6191 Success > 76 9.8904 -10.1648 3.7623 -9.8384 Success > 77 10.1087 -10.1788 3.7605 -10.0577 Success > 78 10.3271 -10.1939 3.7586 -10.2771 Success > 79 10.5454 -10.2102 3.7566 -10.4965 Success > 80 10.7636 -10.2275 3.7545 -10.7160 Success > 81 10.9818 -10.2459 3.7525 -10.9354 Success > 82 11.1998 -10.2652 3.7503 -11.1548 Success > 83 11.4178 -10.2851 3.7482 -11.3743 Success > 84 11.6357 -10.3054 3.7460 -11.5936 Success > 85 11.8534 -10.3257 3.7440 -11.8130 Success > 86 12.0000 -10.3390 3.7426 -11.9607 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 86 -10.8171 0.1016 1 > 87 -10.9282 0.0913 0.1111 0.2026 1 NegCurve 5 > 88 -10.9914 0.0606 0.0632 0.1842 2 NegCurve 11 > 89 -11.1351 0.1859 0.1437 0.3497 3 NegCurve 17 > 90 -11.3016 0.2392 0.1666 0.2627 4 NegCurve 21 > 91 -11.7229 0.3768 0.4212 0.5752 5 NegCurve 27 > 92 -12.1980 0.3262 0.4751 0.2249 6 NegCurve 31 > 93 -12.3928 0.2646 0.1948 0.1778 13 NegCurve 41 > 94 -12.4127 0.2372 0.0199 0.2816 19 NegCurve 54 > 95 -12.5129 0.0680 0.1001 0.0855 23 TruncNewt 60 > 96 -12.5179 0.0038 0.0050 0.0168 26 TruncNewt 64 > 97 -12.5179 0.0000 0.0000 0.0012 30 TruncNewt 69 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 5 : -12.5179 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 48.1497 11.5760 2.3010 > 1 -1.6990 46.7134 11.7809 2.3067 Success > 2 -1.0349 39.5860 13.0455 2.3382 Success > 3 -0.5538 32.3436 15.1960 2.3770 Success > 4 -0.2006 28.9687 17.2394 2.3874 Success > 5 0.1057 27.6230 18.8295 2.3376 Success > 6 0.3402 26.2890 19.8091 2.2069 Success > 7 0.5115 23.6496 20.1207 2.0151 Success > 8 0.5992 21.1126 19.9502 1.8709 Retry > 9 0.6676 18.4354 19.5815 1.7348 Success > 10 0.7122 16.7615 19.1818 1.6497 Success > 11 0.7823 14.8182 18.3607 1.5412 Success > 12 0.8664 12.9784 17.2809 1.4348 Success > 13 0.9505 11.3885 16.2071 1.3391 Success > 14 1.0660 9.4975 14.7958 1.2145 Success > 15 1.1735 7.9991 13.5678 1.1016 Success > 16 1.3026 6.4825 12.2036 0.9671 Success > 17 1.4120 5.4037 11.1402 0.8532 Success > 18 1.5354 4.3710 10.0339 0.7239 Success > 19 1.6359 3.6368 9.1936 0.6167 Success > 20 1.7303 2.9917 8.4347 0.5119 Success > 21 1.8134 2.4088 7.7682 0.4112 Success > 22 1.8840 1.8375 7.1802 0.3116 Success > 23 1.9426 1.2207 6.6533 0.2087 Success > 24 1.9794 0.7006 6.2947 0.1276 Success > 25 2.0130 0.0676 5.9427 0.0360 Retry > 26 2.0411 -0.6269 5.6336 -0.0578 Success > 27 2.0657 -1.3980 5.3558 -0.1565 Retry > 28 2.0905 -2.3431 5.0796 -0.2742 Success > 29 2.1268 -3.9407 4.7141 -0.4788 Success > 30 2.1504 -4.9749 4.5200 -0.6265 Success > 31 2.1890 -6.3790 4.2888 -0.8734 Success > 32 2.2260 -7.2826 4.1519 -1.0935 Success > 33 2.2791 -8.0188 4.0425 -1.3591 Success > 34 2.3449 -8.4727 3.9739 -1.6151 Success > 35 2.4272 -8.7598 3.9296 -1.8600 Success > 36 2.5272 -8.9525 3.8999 -2.0925 Success > 37 2.6481 -9.0973 3.8782 -2.3195 Success > 38 2.7897 -9.2180 3.8613 -2.5428 Success > 39 2.9502 -9.3289 3.8469 -2.7639 Success > 40 3.1266 -9.4389 3.8340 -2.9839 Success > 41 3.3154 -9.5509 3.8217 -3.2034 Success > 42 3.5132 -9.6573 3.8103 -3.4236 Success > 43 3.7176 -9.7383 3.8007 -3.6462 Success > 44 3.9257 -9.7888 3.7940 -3.8698 Success > 45 4.1362 -9.8258 3.7894 -4.0924 Success > 46 4.3468 -9.8593 3.7860 -4.3117 Success > 47 4.5552 -9.8917 3.7832 -4.5262 Success > 48 4.7655 -9.9246 3.7806 -4.7407 Success > 49 4.9781 -9.9584 3.7782 -4.9564 Success > 50 5.1927 -9.9932 3.7758 -5.1733 Success > 51 5.4088 -10.0290 3.7735 -5.3913 Success > 52 5.6258 -10.0656 3.7713 -5.6099 Success > 53 5.8429 -10.1028 3.7691 -5.8285 Success > 54 6.0600 -10.1401 3.7671 -6.0470 Success > 55 6.2772 -10.1771 3.7651 -6.2657 Success > 56 6.4943 -10.2135 3.7633 -6.4843 Success > 57 6.7113 -10.2488 3.7616 -6.7029 Success > 58 6.9283 -10.2826 3.7602 -6.9214 Success > 59 7.1451 -10.3147 3.7589 -7.1399 Success > 60 7.3619 -10.3448 3.7578 -7.3583 Success > 61 7.5786 -10.3725 3.7569 -7.5766 Success > 62 7.7953 -10.3974 3.7562 -7.7948 Success > 63 8.0121 -10.4189 3.7558 -8.0129 Success > 64 8.2289 -10.4367 3.7555 -8.2310 Success > 65 8.4458 -10.4510 3.7553 -8.4490 Success > 66 8.6628 -10.4622 3.7553 -8.6669 Success > 67 8.8799 -10.4709 3.7554 -8.8846 Success > 68 9.0968 -10.4780 3.7555 -9.1020 Success > 69 9.3138 -10.4840 3.7557 -9.3192 Success > 70 9.5310 -10.4894 3.7558 -9.5364 Success > 71 9.7484 -10.4943 3.7560 -9.7536 Success > 72 9.9660 -10.4991 3.7561 -9.9711 Success > 73 10.1837 -10.5038 3.7562 -10.1885 Success > 74 10.4015 -10.5085 3.7563 -10.4060 Success > 75 10.6193 -10.5133 3.7563 -10.6236 Success > 76 10.8372 -10.5182 3.7564 -10.8412 Success > 77 11.0551 -10.5233 3.7565 -11.0588 Success > 78 11.2730 -10.5285 3.7565 -11.2764 Success > 79 11.4910 -10.5340 3.7565 -11.4941 Success > 80 11.7090 -10.5396 3.7565 -11.7118 Success > 81 11.9271 -10.5455 3.7565 -11.9295 Success > 82 12.0000 -10.5474 3.7565 -12.0023 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 82 -11.0297 0.0720 1 > 83 -11.0987 0.0513 0.0691 0.1050 1 ScaleStep 5 > 84 -11.1489 0.1015 0.0501 0.2305 2 NegCurve 11 > 85 -11.1965 0.0940 0.0477 0.2692 7 NegCurve 18 > 86 -11.2565 0.0855 0.0599 0.1708 8 NegCurve 22 > 87 -11.2842 0.0293 0.0277 0.1448 14 NegCurve 30 > 88 -11.2862 0.0014 0.0020 0.0157 18 TruncNewt 35 > 89 -11.2862 0.0000 0.0000 0.0011 24 TruncNewt 42 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 6 : -11.2862 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 43.7991 12.3462 2.3010 > 1 -1.6990 42.7228 12.5348 2.3050 Success > 2 -0.9410 36.0466 14.0263 2.3306 Success > 3 -0.4835 30.5336 16.1664 2.3472 Success > 4 -0.1317 28.0817 18.1209 2.3256 Success > 5 0.1629 26.9820 19.3446 2.2472 Success > 6 0.3945 25.2354 19.8546 2.1074 Success > 7 0.5537 22.2044 19.8231 1.9251 Success > 8 0.6346 18.8965 19.5866 1.7717 Retry > 9 0.6969 16.5514 19.0857 1.6531 Success > 10 0.7871 14.2604 18.0408 1.5195 Success > 11 0.8709 12.5540 16.9972 1.4174 Success > 12 0.9823 10.6051 15.6372 1.2949 Success > 13 1.1051 8.7747 14.2160 1.1665 Success > 14 1.2349 7.1487 12.8198 1.0335 Success > 15 1.3498 5.9370 11.6765 0.9161 Success > 16 1.4804 4.7771 10.4783 0.7819 Success > 17 1.5878 3.9614 9.5656 0.6704 Success > 18 1.7054 3.1576 8.6195 0.5445 Success > 19 1.7954 2.5504 7.9077 0.4411 Success > 20 1.8726 1.9645 7.2771 0.3395 Success > 21 1.9349 1.3528 6.7258 0.2381 Success > 22 1.9729 0.8404 6.3552 0.1601 Success > 23 2.0047 0.2572 6.0173 0.0792 Retry > 24 2.0313 -0.4073 5.7116 -0.0044 Success > 25 2.0527 -1.1005 5.4539 -0.0851 Retry > 26 2.0742 -1.9682 5.1887 -0.1809 Success > 27 2.1062 -3.5522 4.8036 -0.3532 Success > 28 2.1274 -4.6978 4.5753 -0.4863 Success > 29 2.1600 -6.3370 4.2965 -0.7125 Success > 30 2.1838 -7.2877 4.1534 -0.8794 Success > 31 2.2224 -8.3425 4.0051 -1.1271 Success > 32 2.2516 -8.8401 3.9377 -1.2878 Success > 33 2.2981 -9.3289 3.8721 -1.5010 Success > 34 2.3678 -9.7098 3.8207 -1.7482 Success > 35 2.4560 -9.9401 3.7885 -1.9867 Success > 36 2.5665 -10.0812 3.7680 -2.2202 Success > 37 2.6973 -10.1700 3.7550 -2.4447 Success > 38 2.8463 -10.2291 3.7464 -2.6627 Success > 39 3.0124 -10.2704 3.7405 -2.8785 Success > 40 3.1930 -10.3000 3.7364 -3.0939 Success > 41 3.3850 -10.3214 3.7335 -3.3096 Success > 42 3.5853 -10.3373 3.7314 -3.5258 Success > 43 3.7915 -10.3495 3.7300 -3.7426 Success > 44 4.0019 -10.3592 3.7289 -3.9598 Success > 45 4.2153 -10.3673 3.7282 -4.1775 Success > 46 4.4306 -10.3745 3.7275 -4.3956 Success > 47 4.6471 -10.3809 3.7270 -4.6138 Success > 48 4.8641 -10.3870 3.7266 -4.8319 Success > 49 5.0816 -10.3930 3.7262 -5.0501 Success > 50 5.2995 -10.3988 3.7258 -5.2684 Success > 51 5.5176 -10.4046 3.7254 -5.4868 Success > 52 5.7359 -10.4106 3.7250 -5.7053 Success > 53 5.9544 -10.4166 3.7245 -5.9239 Success > 54 6.1731 -10.4227 3.7241 -6.1427 Success > 55 6.3918 -10.4291 3.7236 -6.3615 Success > 56 6.6105 -10.4356 3.7231 -6.5803 Success > 57 6.8293 -10.4423 3.7226 -6.7992 Success > 58 7.0481 -10.4493 3.7221 -7.0182 Success > 59 7.2668 -10.4564 3.7215 -7.2371 Success > 60 7.4855 -10.4638 3.7209 -7.4560 Success > 61 7.7042 -10.4714 3.7203 -7.6749 Success > 62 7.9228 -10.4793 3.7197 -7.8937 Success > 63 8.1413 -10.4874 3.7190 -8.1126 Success > 64 8.3598 -10.4956 3.7184 -8.3314 Success > 65 8.5783 -10.5040 3.7177 -8.5503 Success > 66 8.7967 -10.5125 3.7170 -8.7691 Success > 67 9.0150 -10.5212 3.7162 -8.9879 Success > 68 9.2333 -10.5299 3.7155 -9.2067 Success > 69 9.4515 -10.5386 3.7148 -9.4254 Success > 70 9.6697 -10.5473 3.7140 -9.6442 Success > 71 9.8878 -10.5560 3.7133 -9.8629 Success > 72 10.1058 -10.5646 3.7125 -10.0815 Success > 73 10.3238 -10.5731 3.7118 -10.3002 Success > 74 10.5418 -10.5815 3.7111 -10.5188 Success > 75 10.7597 -10.5897 3.7103 -10.7373 Success > 76 10.9776 -10.5978 3.7096 -10.9559 Success > 77 11.1954 -10.6058 3.7088 -11.1744 Success > 78 11.4133 -10.6136 3.7081 -11.3930 Success > 79 11.6312 -10.6212 3.7073 -11.6115 Success > 80 11.8490 -10.6288 3.7065 -11.8300 Success > 81 12.0000 -10.6339 3.7060 -11.9814 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 81 -11.0924 0.0654 1 > 82 -11.2396 0.1819 0.1472 0.3736 2 ScaleStep 8 > 83 -11.3685 0.1724 0.1288 0.3094 13 TruncNewt 21 > 84 -11.4685 0.1487 0.1001 0.2498 16 NegCurve 28 > 85 -11.6742 0.3775 0.2056 0.3972 18 NegCurve 34 > 86 -12.2876 0.3020 0.6135 0.4462 19 NegCurve 39 > 87 -12.4733 0.1693 0.1857 0.1689 23 NegCurve 46 > 88 -12.4891 0.1325 0.0158 0.2648 29 NegCurve 56 > 89 -12.5175 0.0183 0.0284 0.0533 34 NegCurve 64 > 90 -12.5179 0.0004 0.0004 0.0045 37 TruncNewt 68 > 91 -12.5179 0.0000 0.0000 0.0001 43 TruncNewt 75 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 7 : -12.5179 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 54.8198 10.7534 2.3010 > 1 -1.6990 52.8307 10.9585 2.3096 Success > 2 -1.0382 43.2841 12.2119 2.3578 Success > 3 -0.5680 34.0353 14.2842 2.4227 Success > 4 -0.2120 29.5252 16.2750 2.4650 Success > 5 0.0936 27.8916 17.7190 2.4572 Success > 6 0.2908 27.3548 18.5640 2.4020 Success > 7 0.4513 26.6899 19.3212 2.3005 Success > 8 0.6102 24.2671 19.9765 2.0872 Success > GDA1 -- Warning, Negative M2 at Atom 5 with Value -0.3122D+02 > 9 0.6774 21.3763 20.0249 1.9203 Retry > 10 0.7312 18.2147 19.6799 1.7760 Success > 11 0.7847 16.1127 18.9786 1.6642 Success > 12 0.8578 13.9792 17.8647 1.5430 Success > 13 0.9309 12.2343 16.7622 1.4397 Success > 14 1.0299 10.2608 15.3622 1.3133 Success > 15 1.1452 8.3851 13.8809 1.1761 Success > 16 1.2515 6.9701 12.6475 1.0549 Success > 17 1.3773 5.6006 11.3325 0.9153 Success > 18 1.4835 4.6460 10.3276 0.7990 Success > 19 1.6034 3.7305 9.2869 0.6679 Success > 20 1.6996 3.0704 8.5002 0.5605 Success > 21 1.7872 2.4719 7.7945 0.4565 Success > 22 1.8613 1.8966 7.1751 0.3564 Success > 23 1.9218 1.2784 6.6225 0.2554 Success > 24 1.9592 0.7408 6.2417 0.1760 Success > 25 1.9909 0.1025 5.8859 0.0912 Retry > 26 2.0176 -0.6513 5.5600 0.0011 Success > 27 2.0427 -1.6240 5.2349 -0.1056 Retry > 28 2.0639 -2.6744 4.9578 -0.2157 Success > 29 2.0948 -4.4700 4.5852 -0.4097 Success > 30 2.1212 -5.9838 4.3285 -0.5987 Success > 31 2.1503 -7.3274 4.1273 -0.8123 Success > 32 2.1882 -8.4627 3.9699 -1.0679 Success > 33 2.2264 -9.1022 3.8834 -1.2833 Success > 34 2.2839 -9.5911 3.8160 -1.5366 Success > 35 2.3575 -9.8838 3.7740 -1.7796 Success > 36 2.4508 -10.0666 3.7466 -2.0144 Success > 37 2.5651 -10.1876 3.7280 -2.2416 Success > 38 2.7012 -10.2747 3.7146 -2.4653 Success > 39 2.8575 -10.3423 3.7045 -2.6872 Success > 40 3.0310 -10.3980 3.6964 -2.9084 Success > 41 3.2181 -10.4458 3.6897 -3.1293 Success > 42 3.4151 -10.4880 3.6840 -3.3502 Success > 43 3.6192 -10.5255 3.6791 -3.5712 Success > 44 3.8278 -10.5586 3.6749 -3.7919 Success > 45 4.0395 -10.5878 3.6711 -4.0124 Success > 46 4.2533 -10.6133 3.6679 -4.2327 Success > 47 4.4679 -10.6358 3.6651 -4.4522 Success > 48 4.6832 -10.6559 3.6626 -4.6712 Success > 49 4.8989 -10.6743 3.6604 -4.8898 Success > 50 5.1151 -10.6916 3.6584 -5.1082 Success > 51 5.3317 -10.7080 3.6566 -5.3264 Success > 52 5.5485 -10.7240 3.6549 -5.5446 Success > 53 5.7657 -10.7396 3.6534 -5.7627 Success > 54 5.9831 -10.7550 3.6519 -5.9809 Success > 55 6.2008 -10.7702 3.6505 -6.1991 Success > 56 6.4186 -10.7853 3.6492 -6.4174 Success > 57 6.6367 -10.8002 3.6479 -6.6357 Success > 58 6.8547 -10.8149 3.6468 -6.8539 Success > 59 7.0728 -10.8293 3.6457 -7.0720 Success > 60 7.2910 -10.8435 3.6446 -7.2902 Success > 61 7.5092 -10.8574 3.6437 -7.5083 Success > 62 7.7275 -10.8708 3.6428 -7.7264 Success > 63 7.9457 -10.8839 3.6420 -7.9444 Success > 64 8.1639 -10.8964 3.6412 -8.1623 Success > 65 8.3819 -10.9084 3.6405 -8.3800 Success > 66 8.5999 -10.9198 3.6399 -8.5977 Success > 67 8.8178 -10.9304 3.6393 -8.8153 Success > 68 9.0358 -10.9402 3.6389 -9.0330 Success > 69 9.2537 -10.9490 3.6385 -9.2506 Success > 70 9.4717 -10.9569 3.6381 -9.4682 Success > 71 9.6897 -10.9638 3.6378 -9.6860 Success > 72 9.9078 -10.9697 3.6376 -9.9037 Success > 73 10.1259 -10.9747 3.6374 -10.1216 Success > 74 10.3442 -10.9788 3.6372 -10.3395 Success > 75 10.5625 -10.9822 3.6371 -10.5576 Success > 76 10.7809 -10.9849 3.6370 -10.7757 Success > 77 10.9994 -10.9872 3.6368 -10.9939 Success > 78 11.2179 -10.9890 3.6367 -11.2123 Success > 79 11.4365 -10.9904 3.6366 -11.4306 Success > 80 11.6552 -10.9916 3.6365 -11.6490 Success > 81 11.8738 -10.9926 3.6364 -11.8675 Success > 82 12.0000 -10.9930 3.6363 -11.9935 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 82 -11.4230 0.0361 1 > 83 -11.4268 0.0332 0.0038 0.1116 6 NegCurve 11 > 84 -11.4876 0.1771 0.0608 0.3413 11 NegCurve 20 > 85 -11.6939 0.3056 0.2063 0.3257 12 NegCurve 25 > 86 -11.9143 0.2722 0.2204 0.2411 14 NegCurve 31 > 87 -12.1716 0.3020 0.2573 0.2984 15 NegCurve 35 > 88 -12.4296 0.1883 0.2580 0.3148 19 NegCurve 42 > 89 -12.5082 0.0692 0.0786 0.1114 25 NegCurve 50 > 90 -12.5178 0.0063 0.0096 0.0287 28 TruncNewt 54 > 91 -12.5179 0.0001 0.0001 0.0027 32 TruncNewt 59 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 8 : -12.5179 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 49.2402 11.1466 2.3010 > 1 -1.6990 47.6920 11.3668 2.3071 Success > 2 -0.9846 39.2810 12.9007 2.3442 Success > 3 -0.5363 32.3256 15.1051 2.3820 Success > 4 -0.1931 29.1925 17.2062 2.3915 Success > 5 0.1121 28.0304 18.8905 2.3411 Success > 6 0.3168 26.8901 19.8697 2.2293 Success > 7 0.5184 23.1982 20.3865 1.9847 Success > 8 0.6506 18.5829 19.8393 1.7331 Success > 9 0.7246 16.3597 19.1054 1.6039 Retry > 10 0.7978 14.6114 18.2512 1.4979 Success > 11 0.9145 12.3119 16.8443 1.3560 Success > 12 1.0175 10.5877 15.6329 1.2442 Success > 13 1.1508 8.6753 14.1434 1.1069 Success > 14 1.2705 7.2190 12.8918 0.9862 Success > 15 1.4108 5.7830 11.5330 0.8450 Success > 16 1.5284 4.7663 10.4790 0.7253 Success > 17 1.6588 3.7908 9.3899 0.5899 Success > 18 1.7616 3.0839 8.5703 0.4780 Success > 19 1.8526 2.4445 7.8480 0.3692 Success > 20 1.9276 1.8346 7.2289 0.2636 Success > 21 1.9880 1.1983 6.6928 0.1569 Success > 22 2.0255 0.6738 6.3353 0.0737 Success > 23 2.0587 0.0687 5.9994 -0.0169 Retry > 24 2.0864 -0.5734 5.7096 -0.1083 Success > 25 2.1107 -1.2638 5.4522 -0.2031 Retry > 26 2.1349 -2.0671 5.2022 -0.3119 Success > 27 2.1722 -3.4766 4.8485 -0.5081 Success > 28 2.1979 -4.4652 4.6439 -0.6580 Success > 29 2.2419 -5.9352 4.3830 -0.9220 Success > 30 2.2739 -6.7335 4.2563 -1.1034 Success > 31 2.3219 -7.5476 4.1342 -1.3418 Success > 32 2.3917 -8.2167 4.0363 -1.6203 Success > 33 2.4752 -8.6189 3.9759 -1.8785 Success > 34 2.5782 -8.8587 3.9380 -2.1295 Success > 35 2.7012 -9.0026 3.9150 -2.3713 Success > 36 2.8441 -9.0996 3.9008 -2.6051 Success > 37 3.0045 -9.1744 3.8916 -2.8320 Success > 38 3.1790 -9.2388 3.8853 -3.0533 Success > 39 3.3657 -9.2990 3.8805 -3.2723 Success > 40 3.5620 -9.3570 3.8766 -3.4906 Success > 41 3.7653 -9.4130 3.8732 -3.7087 Success > 42 3.9734 -9.4657 3.8701 -3.9264 Success > 43 4.1844 -9.5139 3.8672 -4.1440 Success > 44 4.3974 -9.5571 3.8645 -4.3615 Success > 45 4.6114 -9.5958 3.8619 -4.5787 Success > 46 4.8260 -9.6313 3.8594 -4.7957 Success > 47 5.0410 -9.6644 3.8571 -5.0125 Success > 48 5.2561 -9.6961 3.8548 -5.2293 Success > 49 5.4716 -9.7269 3.8525 -5.4462 Success > 50 5.6873 -9.7569 3.8503 -5.6633 Success > 51 5.9034 -9.7863 3.8481 -5.8806 Success > 52 6.1197 -9.8154 3.8460 -6.0981 Success > 53 6.3363 -9.8442 3.8439 -6.3158 Success > 54 6.5530 -9.8730 3.8419 -6.5335 Success > 55 6.7698 -9.9021 3.8400 -6.7513 Success > 56 6.9867 -9.9316 3.8380 -6.9690 Success > 57 7.2036 -9.9619 3.8361 -7.1868 Success > 58 7.4206 -9.9930 3.8342 -7.4045 Success > 59 7.6376 -10.0248 3.8323 -7.6221 Success > 60 7.8546 -10.0570 3.8305 -7.8397 Success > 61 8.0716 -10.0891 3.8287 -8.0573 Success > 62 8.2886 -10.1201 3.8269 -8.2748 Success > 63 8.5057 -10.1495 3.8253 -8.4924 Success > 64 8.7227 -10.1765 3.8239 -8.7099 Success > 65 8.9398 -10.2009 3.8225 -8.9275 Success > 66 9.1569 -10.2228 3.8213 -9.1451 Success > 67 9.3739 -10.2430 3.8202 -9.3625 Success > 68 9.5908 -10.2620 3.8191 -9.5798 Success > 69 9.8078 -10.2807 3.8180 -9.7971 Success > 70 10.0250 -10.2994 3.8168 -10.0145 Success > 71 10.2424 -10.3186 3.8155 -10.2321 Success > 72 10.4601 -10.3383 3.8141 -10.4499 Success > 73 10.6780 -10.3587 3.8126 -10.6679 Success > 74 10.8959 -10.3799 3.8111 -10.8860 Success > 75 11.1140 -10.4017 3.8094 -11.1042 Success > 76 11.3323 -10.4242 3.8077 -11.3226 Success > 77 11.5505 -10.4474 3.8058 -11.5410 Success > 78 11.7689 -10.4713 3.8039 -11.7594 Success > 79 11.9873 -10.4957 3.8019 -11.9779 Success > 80 12.0000 -10.4972 3.8018 -11.9906 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 80 -11.0105 0.1123 1 > 81 -11.1660 0.1415 0.1555 0.2025 1 ReSearch 15 > 82 -11.4368 0.1159 0.2708 0.3049 3 NegCurve 21 > 83 -11.4662 0.0160 0.0294 0.0879 9 NegCurve 28 > 84 -11.4667 0.0003 0.0005 0.0105 13 TruncNewt 33 > 85 -11.4667 0.0000 0.0000 0.0002 20 TruncNewt 41 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 9 : -11.4667 > > > Gaussian Density Annealing Global Optimization : > > BS Step Log(Beta) Energy Rg Log(M2) Status > > 0 -2.0000 55.5145 10.0101 2.3010 > 1 -1.6990 53.2647 10.2559 2.3096 Success > 2 -0.9331 40.4877 12.1668 2.3675 Success > 3 -0.4134 30.8664 15.1200 2.4290 Success > 4 -0.0580 28.0013 17.2863 2.4360 Success > 5 0.1995 27.2282 18.4751 2.3869 Success > 6 0.3810 26.6830 19.1665 2.3027 Success > 7 0.5582 25.1948 19.7515 2.1430 Success > 8 0.6856 22.0813 19.8736 1.9284 Success > 9 0.7799 17.5676 19.3522 1.6914 Success > 10 0.8367 15.4853 18.6397 1.5711 Success > 11 0.9052 13.6253 17.6623 1.4582 Success > 12 0.9917 11.7296 16.4411 1.3409 Success > 13 1.0949 9.8550 15.0748 1.2168 Success > 14 1.2141 8.0694 13.6304 1.0828 Success > 15 1.3405 6.5223 12.2444 0.9452 Success > 16 1.4538 5.3781 11.1177 0.8236 Success > 17 1.5825 4.2913 9.9505 0.6856 Success > 18 1.6881 3.5172 9.0627 0.5708 Success > 19 1.7864 2.8357 8.2670 0.4586 Success > 20 1.8710 2.2148 7.5786 0.3510 Success > 21 1.9405 1.5974 6.9827 0.2446 Success > 22 1.9968 0.9183 6.4570 0.1337 Success > 23 2.0324 0.3290 6.0985 0.0440 Success > 24 2.0652 -0.3974 5.7490 -0.0598 Retry > 25 2.0925 -1.1773 5.4523 -0.1665 Success > 26 2.1172 -2.0294 5.1899 -0.2817 Retry > 27 2.1418 -2.9812 4.9467 -0.4143 Success > 28 2.1792 -4.4282 4.6397 -0.6363 Success > 29 2.2044 -5.2887 4.4799 -0.7885 Success > 30 2.2474 -6.4450 4.2823 -1.0310 Success > 31 2.2801 -7.0987 4.1775 -1.1942 Success > 32 2.3315 -7.8515 4.0631 -1.4156 Success > 33 2.4052 -8.5148 3.9653 -1.6825 Success > 34 2.4931 -8.8897 3.9073 -1.9452 Success > 35 2.5949 -9.0807 3.8758 -2.1885 Success > 36 2.7149 -9.1923 3.8575 -2.4199 Success > 37 2.8452 -9.2641 3.8469 -2.6302 Success > 38 2.9949 -9.3220 3.8397 -2.8411 Success > 39 3.1612 -9.3731 3.8348 -3.0521 Success > 40 3.3419 -9.4219 3.8312 -3.2646 Success > 41 3.5338 -9.4709 3.8284 -3.4783 Success > 42 3.7339 -9.5217 3.8260 -3.6930 Success > 43 3.9399 -9.5748 3.8239 -3.9087 Success > 44 4.1498 -9.6308 3.8219 -4.1250 Success > 45 4.3625 -9.6897 3.8199 -4.3418 Success > 46 4.5769 -9.7511 3.8178 -4.5590 Success > 47 4.7926 -9.8147 3.8157 -4.7765 Success > 48 5.0090 -9.8795 3.8134 -4.9942 Success > 49 5.2259 -9.9438 3.8111 -5.2119 Success > 50 5.4429 -10.0047 3.8087 -5.4297 Success > 51 5.6600 -10.0584 3.8063 -5.6473 Success > 52 5.8768 -10.1021 3.8041 -5.8646 Success > 53 6.0932 -10.1353 3.8021 -6.0814 Success > 54 6.3090 -10.1603 3.8002 -6.2976 Success > 55 6.5243 -10.1804 3.7984 -6.5132 Success > 56 6.7393 -10.1980 3.7966 -6.7285 Success > 57 6.9544 -10.2146 3.7948 -6.9438 Success > 58 7.1699 -10.2308 3.7929 -7.1596 Success > 59 7.3859 -10.2471 3.7909 -7.3759 Success > 60 7.6026 -10.2637 3.7889 -7.5929 Success > 61 7.8199 -10.2807 3.7868 -7.8105 Success > 62 8.0376 -10.2983 3.7846 -8.0286 Success > 63 8.2558 -10.3165 3.7824 -8.2471 Success > 64 8.4740 -10.3356 3.7800 -8.4657 Success > 65 8.6921 -10.3555 3.7776 -8.6843 Success > 66 8.9102 -10.3764 3.7751 -8.9028 Success > 67 9.1283 -10.3984 3.7724 -9.1214 Success > 68 9.3464 -10.4217 3.7697 -9.3399 Success > 69 9.5645 -10.4463 3.7668 -9.5584 Success > 70 9.7826 -10.4723 3.7638 -9.7769 Success > 71 10.0007 -10.4999 3.7607 -9.9955 Success > 72 10.2188 -10.5290 3.7575 -10.2141 Success > 73 10.4370 -10.5595 3.7542 -10.4327 Success > 74 10.6551 -10.5911 3.7508 -10.6513 Success > 75 10.8732 -10.6235 3.7474 -10.8700 Success > 76 11.0912 -10.6558 3.7439 -11.0887 Success > 77 11.3093 -10.6872 3.7406 -11.3074 Success > 78 11.5272 -10.7167 3.7375 -11.5261 Success > 79 11.7451 -10.7434 3.7346 -11.7448 Success > 80 11.9629 -10.7665 3.7320 -11.9634 Success > 81 12.0000 -10.7701 3.7316 -12.0007 Success > > DIFFEQ -- Normal Termination at Integration Limit > > Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 81 -11.2476 0.1031 1 > 82 -11.3583 0.1297 0.1107 0.2917 2 ScaleStep 8 > 83 -11.4261 0.0501 0.0678 0.2195 18 NegCurve 26 > 84 -11.4397 0.0433 0.0136 0.1965 30 NegCurve 40 > 85 -11.4461 0.0396 0.0064 0.1808 47 TruncNewt 61 > 86 -11.4527 0.0141 0.0066 0.1112 56 TruncNewt 73 > 87 -11.4581 0.0418 0.0054 0.2258 64 NegCurve 84 > 88 -11.5704 0.1843 0.1122 0.3414 65 NegCurve 90 > 89 -11.6832 0.1165 0.1128 0.2844 79 TruncNewt 107 > 90 -11.7115 0.0107 0.0283 0.0667 84 TruncNewt 114 > 91 -11.7117 0.0001 0.0002 0.0055 89 TruncNewt 120 > 92 -11.7117 0.0000 0.0000 0.0001 96 TruncNewt 128 > > TNCG -- Normal Termination due to SmallGrad > > Global Energy Minimum for Trial 10 : -11.7117 > * Testing crambin.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Interactions and Sites : > > Atomic Sites 642 > Bond Stretches 652 > Angle Bends 1183 > Stretch-Bends 1044 > Out-of-Plane Bends 375 > Torsional Angles 1747 > Stretch-Torsions 1116 > Van der Waals Sites 642 > Atomic Partial Charges 9 > Bond Dipole Moments 311 > > Atom Type Definition Parameters : > > Atom Symbol Type Class Atomic Mass Valence Description > > 252 H 23 23 1 1.008 1 Guanidinium > 253 H 23 23 1 1.008 1 Guanidinium > 254 N 8 8 7 14.003 3 Amide > 255 C 1 1 6 12.000 4 Alkane (Csp3) > > Van der Waals Parameters : > > Atom Number Size Epsilon Size 1-4 Eps 1-4 Reduction > > 1 252 1.6000 0.0150 0.9230 > 2 253 1.6000 0.0150 0.9230 > 3 254 1.9300 0.0430 > 4 255 2.0400 0.0270 > > Bond Stretching Parameters : > > Atom Numbers KS Bond > > 241 232 254 6.700 1.3310 > 257 242 252 6.770 1.0280 > 258 242 253 6.770 1.0280 > 259 254 255 5.210 1.4460 > 260 254 258 6.770 1.0280 > 261 255 256 4.800 1.5090 > 262 255 259 4.740 1.1120 > 263 255 260 4.490 1.5247 > > Angle Bending Parameters : > > Atom Numbers KB Angle Fold Type > > 429 231 232 254 0.570 114.400 In-Plane > 430 233 232 254 1.070 124.800 In-Plane > 458 240 242 252 0.580 120.500 In-Plane > 459 240 242 253 0.580 120.500 In-Plane > 460 252 242 253 0.410 123.000 In-Plane > 461 232 254 255 1.620 121.100 In-Plane > 462 232 254 258 0.580 118.500 In-Plane > 463 255 254 258 0.190 122.400 In-Plane > 464 254 255 256 0.850 110.600 > 465 254 255 259 0.760 111.000 > 466 254 255 260 0.750 111.300 > 467 256 255 259 0.540 109.490 > 468 256 255 260 0.800 110.600 > 469 259 255 260 0.590 109.800 > 470 255 256 257 0.850 123.500 In-Plane > 471 255 256 273 0.570 114.400 In-Plane > 473 255 260 261 0.670 111.000 > 474 255 260 264 0.590 109.310 > 475 255 260 265 0.590 109.310 > > Stretch-Bend Parameters : > > Atom Numbers KSB 1 KSB 2 Angle Bond 1 Bond 2 > > 380 231 232 254 0.130 0.130 114.400 1.5090 1.3310 > 381 233 232 254 0.130 0.130 124.800 1.2330 1.3310 > 405 240 242 252 0.030 0.030 120.500 1.3250 1.0280 > 406 240 242 253 0.030 0.030 120.500 1.3250 1.0280 > 407 232 254 255 0.050 0.050 121.100 1.3310 1.4460 > 408 232 254 258 0.030 0.030 118.500 1.3310 1.0280 > 409 255 254 258 0.030 0.030 122.400 1.4460 1.0280 > 410 254 255 256 0.130 0.130 110.600 1.4460 1.5090 > 411 254 255 259 0.080 0.080 111.000 1.4460 1.1120 > 412 254 255 260 0.130 0.130 111.300 1.4460 1.5247 > 413 256 255 259 0.080 0.080 109.490 1.5090 1.1120 > 414 256 255 260 0.130 0.130 110.600 1.5090 1.5247 > 415 259 255 260 0.080 0.080 109.800 1.1120 1.5247 > 416 255 256 257 0.130 0.130 123.500 1.5090 1.2330 > 417 255 256 273 0.130 0.130 114.400 1.5090 1.3310 > 419 255 260 261 0.130 0.130 111.000 1.5247 1.5247 > 420 255 260 264 0.080 0.080 109.310 1.5247 1.1120 > 421 255 260 265 0.080 0.080 109.310 1.5247 1.1120 > > Out-of-Plane Bend Parameters : > > Atom Numbers KOPB > > 139 254 232 231 233 1.500 > 140 233 232 231 254 0.650 > 141 231 232 233 254 0.590 > 151 253 242 240 252 0.020 > 152 252 242 240 253 0.020 > 153 240 242 252 253 0.050 > 154 258 254 232 255 0.020 > 155 255 254 232 258 0.010 > 156 232 254 255 258 0.050 > 157 273 256 255 257 1.500 > 158 257 256 255 273 0.650 > 159 255 256 257 273 0.590 > > Torsional Angle Parameters : > > Atom Numbers Amplitude, Phase and Periodicity > > 626 230 231 232 254 -0.700 0/1 0.700 180/2 0.200 0/3 > 628 235 231 232 254 0.230 0/3 > 630 236 231 232 254 0.700 0/1 -1.100 180/2 0.300 0/3 > 640 231 232 254 255 1.100 0/1 6.270 180/2 > 641 231 232 254 258 6.270 180/2 > 642 233 232 254 255 -0.600 0/1 6.930 180/2 > 643 233 232 254 258 1.000 0/1 6.765 180/2 > 676 239 240 242 252 4.500 180/2 > 677 239 240 242 253 4.500 180/2 > 678 241 240 242 252 4.500 180/2 > 679 241 240 242 253 4.500 180/2 > 680 232 254 255 256 2.300 0/1 -1.200 180/2 0.800 0/3 > 681 232 254 255 259 0.010 0/3 > 682 232 254 255 260 -0.300 0/1 0.300 0/3 > 683 258 254 255 256 0.300 0/3 > 684 258 254 255 259 0.080 0/3 > 685 258 254 255 260 0.010 0/3 > 686 254 255 256 257 0.100 0/1 0.700 180/2 2.100 0/3 > 687 254 255 256 273 -0.700 0/1 0.700 180/2 0.200 0/3 > 688 259 255 256 257 -0.154 0/1 0.044 180/2 -0.086 0/3 > 689 259 255 256 273 0.230 0/3 > 690 260 255 256 257 -0.457 0/1 1.106 180/2 -0.160 0/3 > 691 260 255 256 273 0.700 0/1 -1.100 180/2 0.300 0/3 > 692 254 255 260 261 0.400 0/3 > 693 254 255 260 264 0.400 0/3 > 694 254 255 260 265 0.400 0/3 > 695 256 255 260 261 0.400 180/2 0.010 0/3 > 696 256 255 260 264 0.180 0/3 > 697 256 255 260 265 0.180 0/3 > 698 259 255 260 261 0.280 0/3 > 699 259 255 260 264 0.238 0/3 > 700 259 255 260 265 0.238 0/3 > 701 255 256 273 274 1.100 0/1 6.270 180/2 > 702 255 256 273 280 1.100 0/1 6.270 180/2 > 705 255 260 261 262 0.185 0/1 0.170 180/2 0.520 0/3 > 706 255 260 261 263 0.185 0/1 0.170 180/2 0.520 0/3 > 707 255 260 261 266 0.280 0/3 > > Stretch-Torsion Parameters : > > Atom Numbers Bond Amplitude and Phase (1-3 Fold) > > 395 230 231 232 254 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 397 235 231 232 254 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 399 236 231 232 254 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 427 254 255 256 257 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 428 254 255 256 273 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 429 259 255 256 257 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 430 259 255 256 273 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 431 260 255 256 257 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 432 260 255 256 273 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.100 0 > 3rd 0.000 0 0.000 180 0.000 0 > 433 254 255 260 261 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 434 254 255 260 264 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 435 254 255 260 265 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 436 256 255 260 261 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 437 256 255 260 264 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 438 256 255 260 265 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 439 259 255 260 261 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 440 259 255 260 264 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 441 259 255 260 265 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 442 255 260 261 262 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 443 255 260 261 263 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > 444 255 260 261 266 1st 0.000 0 0.000 180 0.000 0 > 2nd 0.000 0 0.000 180 0.059 0 > 3rd 0.000 0 0.000 180 0.000 0 > > Bond Dipole Moment Parameters : > > Atom Numbers Dipole Position > > 123 232 254 -0.7200 0.500 > 131 242 252 -1.5800 0.500 > 132 242 253 -1.5800 0.500 > 133 255 254 1.6500 0.500 > 134 254 258 -1.5800 0.500 > 135 255 256 1.0100 0.500 > > Total Potential Energy : 462.1803 Kcal/mole > > Energy Component Breakdown : Kcal/mole Interactions > > Bond Stretching 114.6345 652 > Angle Bending 143.3128 1183 > Stretch-Bend -6.6196 1044 > Out-of-Plane Bend 2.7302 375 > Torsional Angle 160.1355 1747 > Stretch-Torsion -2.6381 1116 > Van der Waals 222.7280 203626 > Charge-Charge -48.0258 33 > Charge-Dipole -29.5684 2758 > Dipole-Dipole -94.5087 47824 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Convex Surface Area for Individual Atoms : > > 1 0.036 2 0.000 3 0.000 4 0.000 5 4.151 > 6 0.000 7 2.685 8 3.943 9 0.000 10 3.887 > 11 0.015 12 0.000 13 0.488 14 0.414 15 5.409 > 16 0.000 17 0.000 18 0.000 19 0.000 20 1.023 > 21 1.074 22 0.000 23 0.000 24 1.308 25 0.000 > 26 0.000 27 1.096 28 0.000 29 0.442 30 0.000 > 31 0.000 32 0.000 33 0.000 34 0.000 35 0.000 > 36 0.000 37 0.000 38 0.000 39 0.000 40 0.000 > 41 0.000 42 0.000 43 0.000 44 0.000 45 0.000 > 46 0.000 47 0.000 48 0.000 49 0.000 50 0.000 > 51 0.000 52 0.000 53 0.000 54 5.140 55 0.000 > 56 0.050 57 0.053 58 0.000 59 1.322 60 5.083 > 61 2.070 62 0.893 63 0.000 64 0.000 65 0.000 > 66 0.000 67 0.000 68 0.000 69 0.000 70 0.947 > 71 0.031 72 0.000 73 4.197 74 4.326 75 4.419 > 76 0.000 77 0.000 78 0.000 79 0.000 80 0.842 > 81 0.000 82 0.000 83 0.000 84 0.198 85 0.360 > 86 1.837 87 0.285 88 2.423 89 5.482 90 3.513 > 91 1.461 92 6.360 93 5.456 94 7.250 95 0.000 > 96 0.000 97 0.000 98 0.000 99 0.007 100 0.193 > 101 0.000 102 0.003 103 0.351 104 0.482 105 6.497 > 106 2.170 107 1.139 108 7.081 109 4.329 110 5.985 > 111 0.000 112 0.000 113 0.000 114 0.000 115 0.000 > 116 0.059 117 0.000 118 0.000 119 0.000 120 1.517 > 121 0.000 122 0.000 123 0.000 124 0.000 125 0.000 > 126 0.000 127 0.000 128 0.000 129 0.000 130 0.410 > 131 0.695 132 1.757 133 2.077 134 0.072 135 0.000 > 136 0.784 137 4.681 138 0.000 139 1.911 140 0.390 > 141 0.762 142 0.881 143 0.764 144 0.573 145 0.000 > 146 0.000 147 0.000 148 0.011 149 0.000 150 0.887 > 151 0.024 152 3.324 153 5.484 154 0.703 155 5.547 > 156 0.000 157 0.000 158 0.000 159 0.000 160 0.000 > 161 0.254 162 0.000 163 0.514 164 8.344 165 1.930 > 166 0.266 167 0.000 168 2.654 169 4.948 170 0.000 > 171 0.000 172 0.000 173 0.000 174 0.000 175 0.000 > 176 0.000 177 0.000 178 0.000 179 0.000 180 0.000 > 181 0.000 182 0.000 183 0.000 184 0.000 185 0.000 > 186 0.000 187 1.541 188 0.000 189 0.000 190 0.000 > 191 0.000 192 0.000 193 0.417 194 0.000 195 0.232 > 196 0.000 197 0.453 198 4.626 199 1.913 200 5.126 > 201 0.492 202 4.697 203 4.484 204 0.000 205 0.000 > 206 0.000 207 0.064 208 0.000 209 0.027 210 0.000 > 211 0.356 212 0.344 213 0.374 214 7.273 215 2.884 > 216 3.690 217 6.190 218 1.914 219 3.362 220 0.000 > 221 0.000 222 0.000 223 0.000 224 0.000 225 2.594 > 226 0.000 227 1.616 228 0.000 229 0.000 230 0.000 > 231 0.000 232 0.000 233 1.813 234 0.000 235 0.000 > 236 0.000 237 0.000 238 0.000 239 0.000 240 0.173 > 241 0.010 242 2.076 243 2.272 244 1.335 245 0.262 > 246 0.000 247 0.000 248 0.000 249 1.639 250 0.000 > 251 3.126 252 5.788 253 7.188 254 0.000 255 0.000 > 256 0.000 257 7.713 258 0.000 259 0.662 260 0.000 > 261 0.000 262 0.344 263 0.344 264 2.635 265 0.187 > 266 0.021 267 4.888 268 5.996 269 1.308 270 6.842 > 271 4.741 272 5.784 273 0.000 274 0.000 275 0.124 > 276 9.064 277 4.190 278 0.064 279 0.035 280 0.000 > 281 6.870 282 4.460 283 6.870 284 1.353 285 1.525 > 286 0.000 287 0.006 288 0.123 289 0.298 290 5.508 > 291 0.000 292 4.359 293 4.821 294 0.101 295 0.000 > 296 0.000 297 0.000 298 0.000 299 1.918 300 0.000 > 301 1.274 302 0.000 303 0.000 304 2.131 305 0.955 > 306 3.336 307 0.000 308 0.000 309 0.000 310 0.000 > 311 0.000 312 1.390 313 0.032 314 0.052 315 0.054 > 316 5.373 317 0.135 318 6.410 319 5.716 320 3.763 > 321 0.857 322 0.000 323 0.000 324 0.000 325 0.000 > 326 1.469 327 0.000 328 0.000 329 0.000 330 0.602 > 331 4.715 332 6.217 333 0.000 334 1.677 335 1.053 > 336 0.000 337 0.000 338 0.000 339 0.000 340 0.222 > 341 0.225 342 0.201 343 0.483 344 6.977 345 3.051 > 346 5.372 347 0.000 348 0.000 349 0.000 350 0.000 > 351 0.000 352 0.000 353 0.000 354 0.004 355 0.344 > 356 0.376 357 0.000 358 3.520 359 1.816 360 4.000 > 361 2.279 362 0.694 363 8.746 364 1.702 365 4.712 > 366 0.000 367 0.000 368 0.000 369 0.000 370 0.000 > 371 0.000 372 0.000 373 0.000 374 0.000 375 0.000 > 376 0.000 377 0.000 378 0.000 379 0.000 380 0.000 > 381 0.000 382 0.025 383 1.218 384 0.678 385 0.000 > 386 0.000 387 0.000 388 0.000 389 6.730 390 0.000 > 391 1.782 392 0.000 393 0.668 394 0.368 395 4.970 > 396 3.322 397 7.556 398 2.460 399 7.125 400 0.000 > 401 0.000 402 0.000 403 6.861 404 0.000 405 1.959 > 406 0.000 407 0.356 408 1.134 409 0.225 410 2.288 > 411 1.619 412 1.857 413 8.778 414 0.000 415 0.865 > 416 4.635 417 0.000 418 8.461 419 1.998 420 7.622 > 421 0.000 422 0.000 423 0.457 424 3.679 425 0.000 > 426 0.999 427 0.000 428 0.000 429 0.000 430 0.000 > 431 0.000 432 0.000 433 0.000 434 0.060 435 0.509 > 436 0.142 437 0.000 438 0.120 439 0.000 440 5.566 > 441 3.373 442 0.000 443 0.000 444 0.000 445 0.472 > 446 0.000 447 0.000 448 0.000 449 0.000 450 0.000 > 451 0.000 452 0.000 453 0.000 454 0.000 455 0.000 > 456 0.000 457 0.384 458 0.000 459 0.000 460 0.013 > 461 0.062 462 1.712 463 0.000 464 0.000 465 2.534 > 466 0.000 467 5.459 468 0.000 469 1.262 470 2.657 > 471 0.000 472 0.000 473 0.000 474 4.739 475 1.640 > 476 0.000 477 0.000 478 0.000 479 0.314 480 0.000 > 481 2.465 482 0.002 483 0.000 484 4.475 485 0.124 > 486 2.455 487 0.000 488 1.671 489 2.352 490 0.000 > 491 0.000 492 0.000 493 0.070 494 0.000 495 0.037 > 496 0.000 497 0.000 498 0.010 499 0.000 500 0.922 > 501 0.000 502 0.000 503 1.479 504 0.000 505 3.930 > 506 0.000 507 0.002 508 1.615 509 0.012 510 0.000 > 511 0.000 512 8.168 513 3.737 514 0.067 515 0.071 > 516 0.190 517 6.891 518 5.035 519 6.891 520 6.559 > 521 3.977 522 3.082 523 0.291 524 0.216 525 0.035 > 526 0.097 527 0.103 528 5.183 529 4.980 530 0.000 > 531 0.000 532 0.000 533 5.229 534 1.938 535 0.000 > 536 0.483 537 6.289 538 5.617 539 6.555 540 0.000 > 541 0.000 542 0.000 543 2.534 544 0.011 545 1.106 > 546 0.000 547 2.598 548 0.373 549 4.139 550 7.632 > 551 7.694 552 6.339 553 2.456 554 0.000 555 0.000 > 556 0.000 557 3.960 558 2.025 559 0.000 560 0.000 > 561 3.301 562 0.000 563 2.531 564 0.000 565 0.000 > 566 0.000 567 0.000 568 3.213 569 0.037 570 0.000 > 571 0.000 572 6.633 573 1.408 574 4.101 575 0.000 > 576 1.284 577 0.000 578 0.751 579 0.033 580 0.323 > 581 5.505 582 4.332 583 4.237 584 7.660 585 0.277 > 586 0.000 587 0.000 588 1.622 589 0.120 590 3.494 > 591 0.000 592 0.612 593 2.533 594 10.531 595 6.894 > 596 4.816 597 0.000 598 0.000 599 0.000 600 0.000 > 601 0.000 602 0.000 603 0.000 604 0.000 605 0.000 > 606 0.000 607 0.180 608 0.000 609 0.305 610 7.638 > 611 0.000 612 0.000 613 0.000 614 0.000 615 4.241 > 616 0.000 617 4.794 618 0.000 619 0.000 620 0.014 > 621 7.899 622 0.133 623 1.144 624 0.480 625 6.363 > 626 2.994 627 0.492 628 0.000 629 0.000 630 0.529 > 631 1.114 632 0.000 633 1.742 634 0.000 635 0.000 > 636 2.568 637 0.057 638 0.108 639 0.000 640 3.362 > 641 5.837 642 1.470 > > Surface Area and Volume by Geometry Type : > > Convex Faces : 352 Area : 831.465 Volume : 412.925 > Saddle Faces : 1050 Area : 1006.510 Volume : 794.896 > Concave Faces : 700 Area : 617.682 Volume : 922.053 > Buried Polyhedra : Volume : 3657.850 > > Spindle Correction : Area : 6.059 Volume : -0.928 > Lens Analytical Correction : Area : -8.092 Volume : 1.265 > > Contact-Reentrant Surface Area and Volume : > > Total Area : 2453.625 Square Angstroms > Total Volume : 5788.061 Cubic Angstroms > * Testing cyclohex.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > RMS Fit for All Atoms of Both Structures : 0.9819 > > Energy Value for Endpoint Structure 1 : 8.0795 > Energy Value for Endpoint Structure 2 : 13.9740 > > Scan of the Synchronous Transit Pathway : > N Scan F Value Path RMS G G Tan Gamma FG Call > > 0 8.0795 0.0000 1.3056 -0.1007 0.00594 5 > 1 13.4708 0.1000 25.1830 5.1655 0.04207 8 > 2 28.1337 0.2000 58.3749 9.2917 0.02534 11 > 3 46.7067 0.3000 92.2167 10.4409 0.01282 14 > 4 62.2515 0.4000 117.4936 7.2261 0.00378 17 > 5 68.8363 0.5000 126.8251 0.6021 0.00002 20 > 6 64.1253 0.6000 117.5024 -6.1522 0.00274 23 > 7 50.3789 0.7000 92.4154 -9.5063 0.01058 26 > 8 33.2264 0.8000 58.8092 -8.6172 0.02147 29 > 9 19.2987 0.9000 25.6528 -4.9393 0.03707 32 > 10 13.9740 1.0000 1.7967 0.0148 0.00007 35 > > Search for a Maximum along Synchronous Transit : > ST Iter F Value Path RMS G G Tan Gamma FG Call > > 1 68.8152 0.4980 126.8221 0.7462 0.00003 38 > 2 68.8742 0.5079 126.7608 0.0060 0.00000 45 > > Search for a Minimum in Conjugate Directions : > CG Iter F Value RMS G F Move X Move Angle FG Call Comment > > 0 68.8742 126.7608 45 > 1 38.4069 22.8073 30.4673 0.0347 23.56 49 Success > 2 29.9657 26.1671 8.4412 0.0487 15.99 51 Success > 3 22.5763 13.4157 7.3893 0.0611 54.10 52 Success > 4 20.3716 7.1630 2.2047 0.0252 44.04 54 Success > 5 19.9305 4.6886 0.4412 0.0083 34.79 56 Success > 6 19.5491 2.2072 0.3814 0.0112 37.15 58 Success > > Scan of the Synchronous Transit Pathway : > N Scan F Value Path RMS G G Tan Gamma FG Call > > 0 8.0795 0.0000 1.3056 -0.1145 0.00769 61 > 1 9.2426 0.1000 2.5971 1.1138 0.18394 64 > 2 12.1157 0.2000 3.6410 1.6637 0.20878 67 > 3 15.3222 0.3000 3.6125 1.6316 0.20400 70 > 4 17.9066 0.4000 2.8960 1.1744 0.16444 73 > 5 19.3749 0.5000 2.2463 0.4890 0.04739 76 > 6 19.5846 0.6000 2.4611 -0.2338 0.00903 79 > 7 18.6038 0.7000 3.1437 -0.8183 0.06776 82 > 8 16.7719 0.8000 3.4180 -1.0721 0.09839 85 > 9 14.8304 0.9000 2.8051 -0.8156 0.08455 88 > 10 13.9740 1.0000 1.7967 0.1000 0.00310 91 > > Search for a Maximum along Synchronous Transit : > ST Iter F Value Path RMS G G Tan Gamma FG Call > > 1 19.5497 0.5256 2.2057 0.2989 0.01836 94 > 2 19.6544 0.5665 2.2882 0.0019 0.00000 102 > > Search for a Minimum in Conjugate Directions : > CG Iter F Value RMS G F Move X Move Angle FG Call Comment > > 0 19.6544 2.2882 102 > 1 19.6088 1.6108 0.0455 0.0025 29.80 105 Success > 2 19.5360 2.0123 0.0728 0.0062 35.30 108 Success > 3 19.4652 1.4900 0.0709 0.0074 57.16 109 Success > 4 19.4174 2.1526 0.0478 0.0063 55.48 111 Success > 5 19.3254 1.6940 0.0920 0.0130 68.60 114 Success > 6 19.2420 2.6326 0.0834 0.0155 67.09 115 Success > 7 19.1621 2.2029 0.0799 0.0167 77.84 116 Success > 8 19.0996 1.1817 0.0625 0.0099 71.43 118 Success > 9 19.0844 0.9630 0.0152 0.0025 55.08 120 Success > 10 19.0637 0.5296 0.0207 0.0040 52.96 123 Success > 11 19.0609 0.4256 0.0028 0.0009 51.85 125 Success > 12 19.0556 0.4778 0.0053 0.0020 46.67 128 Success > 13 19.0532 0.2763 0.0024 0.0011 61.14 130 Success > > Scan of the Synchronous Transit Pathway : > N Scan F Value Path RMS G G Tan Gamma FG Call > > 0 8.0795 0.0000 1.3056 -0.0819 0.00393 133 > 1 9.2315 0.1000 2.5845 1.0265 0.15775 136 > 2 12.0003 0.2000 3.6169 1.5307 0.17910 139 > 3 15.0391 0.3000 3.5384 1.4948 0.17847 142 > 4 17.4358 0.4000 2.5974 1.0756 0.17147 145 > 5 18.7821 0.5000 1.1970 0.4579 0.14634 148 > 6 19.0035 0.6000 0.4571 -0.1911 0.17473 151 > 7 18.1609 0.7000 1.6939 -0.7213 0.18131 154 > 8 16.5291 0.8000 2.4197 -0.9606 0.15759 157 > 9 14.7690 0.9000 2.3172 -0.7395 0.10185 160 > 10 13.9740 1.0000 1.7967 0.0748 0.00174 163 > > Search for a Maximum along Synchronous Transit : > ST Iter F Value Path RMS G G Tan Gamma FG Call > > 1 19.0532 0.5733 0.2801 -0.0229 0.00669 166 > 2 19.0539 0.5698 0.2897 -0.0002 0.00000 171 > > Search for a Minimum in Conjugate Directions : > CG Iter F Value RMS G F Move X Move Angle FG Call Comment > > 0 19.0539 0.2897 171 > 1 19.0530 0.2544 0.0009 0.0004 35.17 174 Success > 2 19.0520 0.1661 0.0010 0.0006 43.16 177 Success > 3 19.0516 0.1645 0.0005 0.0004 44.10 179 Success > 4 19.0510 0.1673 0.0005 0.0006 52.57 182 Success > 5 19.0506 0.1323 0.0004 0.0006 59.24 184 Success > 6 19.0504 0.0938 0.0002 0.0004 57.81 186 Success > > SADDLE -- Normal Termination at Transition State > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Variable-Mode Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : AUTO Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 0 19.0504 0.0937 1 > 1 19.0495 0.0026 0.0009 0.0026 4 TruncNewt 6 > 2 19.0495 0.0034 0.0000 0.0036 14 TruncNewt 17 > 3 19.0495 0.0000 0.0000 0.0001 24 TruncNewt 28 > > TNCG -- Normal Termination due to SmallGrad > > Final Function Value : 19.0495 > Final RMS Gradient : 0.1912D-05 > Final Gradient Norm : 0.8114D-05 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Eigenvalues of the Hessian Matrix : > > 1 -7.105 2 -0.000 3 0.000 4 0.000 5 0.000 > 6 0.000 7 0.000 8 0.070 9 13.348 10 36.753 > 11 52.267 12 62.898 13 83.106 14 88.400 15 105.161 > 16 105.646 17 115.500 18 115.850 19 117.011 20 124.158 > 21 124.943 22 125.407 23 139.583 24 141.070 25 142.969 > 26 158.704 27 170.604 28 209.981 29 218.717 30 241.282 > 31 254.479 32 261.780 33 289.268 34 292.943 35 307.426 > 36 384.561 37 610.339 38 806.055 39 808.633 40 1098.645 > 41 1102.671 42 1398.252 43 1523.652 44 1563.039 45 1662.201 > 46 1684.575 47 1719.458 48 1727.138 49 1773.194 50 1783.410 > 51 1818.772 52 1897.922 53 1957.590 54 1964.296 > > Vibrational Frequencies (cm-1) : > > 1 -233.036 2 -0.203 3 0.000 4 0.001 5 0.001 > 6 0.171 7 0.288 8 22.049 9 303.695 10 414.982 > 11 418.578 12 590.563 13 678.497 14 728.299 15 745.137 > 16 831.782 17 848.086 18 850.591 19 859.806 20 883.632 > 21 1005.888 22 1031.538 23 1058.826 24 1111.606 25 1190.933 > 26 1197.555 27 1227.092 28 1235.727 29 1289.748 30 1320.392 > 31 1341.252 32 1388.743 33 1401.159 34 1410.508 35 1420.501 > 36 1423.722 37 1455.274 38 1461.337 39 1462.335 40 1477.609 > 41 1506.860 42 1514.325 43 2854.648 44 2860.313 45 2869.012 > 46 2885.873 47 2890.885 48 2901.823 49 2905.818 50 2912.872 > 51 2916.664 52 2929.270 53 2947.490 54 2948.895 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > RMS Fit for Reactant and Product : 0.5758 > > Reactant Potential Energy : 8.0795 > Product Potential Energy : 13.9740 > > Path Point : 1 > Initial Point : 20.8909 > Optimized Point : 9.0744 > Target-Energy Difference : 0.178D-13 > Gradient along Path : 4.7031 > > Path Point : 2 > Initial Point : 19.3285 > Optimized Point : 11.5767 > Target-Energy Difference : 0.355D-13 > Gradient along Path : 6.8891 > > Path Point : 3 > Initial Point : 18.4983 > Optimized Point : 14.5074 > Target-Energy Difference : -0.178D-14 > Gradient along Path : 6.8476 > > Path Point : 4 > Initial Point : 18.5139 > Optimized Point : 17.0524 > Target-Energy Difference : 0.711D-13 > Gradient along Path : 5.1392 > > Path Point : 5 > Initial Point : 18.8618 > Optimized Point : 18.6497 > Target-Energy Difference : 0.391D-13 > Gradient along Path : 2.4147 > > Path Point : 6 > Initial Point : 19.1801 > Optimized Point : 14.0649 > Target-Energy Difference : 0.323D-11 > Gradient along Path : -0.8630 > > Path Point : 7 > Initial Point : 21.2035 > Optimized Point : 13.9129 > Target-Energy Difference : -0.503D-12 > Gradient along Path : 0.2537 > > Path Point : 8 > Initial Point : 22.1129 > Optimized Point : 14.2890 > Target-Energy Difference : -0.409D-12 > Gradient along Path : 1.4141 > > Path Point : 9 > Initial Point : 23.8319 > Optimized Point : 14.6987 > Target-Energy Difference : -0.330D-12 > Gradient along Path : -1.1969 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Variable-Mode Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : AUTO Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 0 18.6497 0.5699 1 > 1 19.1171 2.4190 -0.4674 0.0809 2 IntplnErr 4 > 2 19.0510 0.2281 0.0660 0.0055 3 TruncNewt 6 > 3 19.0495 0.0103 0.0015 0.0028 6 TruncNewt 10 > 4 19.0495 0.0200 0.0001 0.0089 15 TruncNewt 21 > 5 19.0495 0.0007 0.0000 0.0016 24 TruncNewt 31 > 6 19.0495 0.0000 0.0000 0.0003 35 TruncNewt 43 > > TNCG -- Normal Termination due to SmallGrad > > Final Function Value : 19.0495 > Final RMS Gradient : 0.2947D-04 > Final Gradient Norm : 0.1250D-03 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Eigenvalues of the Hessian Matrix : > > 1 -7.105 2 0.000 3 0.000 4 0.000 5 0.000 > 6 0.000 7 0.000 8 0.070 9 13.348 10 36.753 > 11 52.267 12 62.898 13 83.106 14 88.400 15 105.161 > 16 105.646 17 115.500 18 115.850 19 117.011 20 124.158 > 21 124.943 22 125.407 23 139.583 24 141.070 25 142.969 > 26 158.704 27 170.604 28 209.981 29 218.717 30 241.282 > 31 254.479 32 261.780 33 289.268 34 292.943 35 307.425 > 36 384.561 37 610.339 38 806.055 39 808.633 40 1098.645 > 41 1102.669 42 1398.252 43 1523.655 44 1563.037 45 1662.201 > 46 1684.573 47 1719.459 48 1727.136 49 1773.192 50 1783.409 > 51 1818.769 52 1897.922 53 1957.592 54 1964.293 > > Vibrational Frequencies (cm-1) : > > 1 -233.038 2 0.001 3 0.001 4 0.001 5 0.065 > 6 0.295 7 0.354 8 22.057 9 303.696 10 414.982 > 11 418.578 12 590.564 13 678.496 14 728.299 15 745.136 > 16 831.782 17 848.086 18 850.591 19 859.806 20 883.633 > 21 1005.889 22 1031.538 23 1058.826 24 1111.605 25 1190.933 > 26 1197.555 27 1227.093 28 1235.727 29 1289.748 30 1320.391 > 31 1341.253 32 1388.744 33 1401.158 34 1410.508 35 1420.501 > 36 1423.722 37 1455.274 38 1461.338 39 1462.335 40 1477.609 > 41 1506.860 42 1514.323 43 2854.650 44 2860.314 45 2869.009 > 46 2885.876 47 2890.882 48 2901.820 49 2905.823 50 2912.872 > 51 2916.659 52 2929.274 53 2947.486 54 2948.893 > * Testing dhfr.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > ################################################################ > Joint Amber-CHARMM Benchmark on Dihydrofolate Reductase in Water > 23558 Atoms, 62.23 Ang Cube, 9 Ang Nonbond Cutoffs, 64x64x64 PME > ################################################################ > > Smooth Particle Mesh Ewald Parameters : > > Ewald Coefficient PME Grid Dimensions B-Spline Order > > 0.5698 64 64 64 5 > > Molecular Dynamics Trajectory via Modified Beeman Algorithm > > Random Number Generator Initialized with SEED : 123456789 > > MD Step E Total E Potential E Kinetic Temp Pres > > 1 -46703.0692 -67887.8474 21184.7783 301.70 -763.82 > 2 -46689.5760 -67827.6161 21138.0401 301.03 -690.96 > 3 -46688.5419 -67815.5094 21126.9675 300.87 -645.72 > 4 -46687.0713 -67859.3904 21172.3191 301.52 -653.61 > 5 -46697.7447 -67871.3759 21173.6312 301.54 -674.65 > 6 -46690.9232 -67775.9143 21084.9911 300.28 -669.11 > 7 -46681.4254 -67708.2834 21026.8580 299.45 -693.31 > 8 -46693.7005 -67790.3490 21096.6485 300.44 -790.04 > 9 -46686.3536 -67920.1954 21233.8419 302.40 -871.75 > 10 -46683.4872 -67938.8684 21255.3813 302.70 -844.66 > * Testing dialanine.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Number of Torsions Used in Derivative Computation : 7 > > Generating Seed Point for Potential Energy Surface Scan > > > Potential Surface Map Minimum 1 -15.5796 > > > Normal Mode Local Search Minimum 1 > > Search Direction 1 Step 18 -9.8430 > > Potential Surface Map Minimum 2 -9.8430 > > Search Direction 2 Step 18 -9.8430 > Search Direction 3 Step 17 -13.5942 > > Potential Surface Map Minimum 3 -13.5942 > > Search Direction 4 Step 22 -13.5942 > Search Direction 5 Step 13 -15.5796 > Search Direction 6 Step 12 -15.5796 > Search Direction 7 Step 24 -15.5796 > Search Direction 8 Step 29 -16.4958 > > Potential Surface Map Minimum 4 -16.4958 > > Search Direction 9 Step 13 -16.4958 > Search Direction 10 Step 23 -14.4419 > > Potential Surface Map Minimum 5 -14.4419 > > > Normal Mode Local Search Minimum 2 > > Search Direction 1 Step 17 -15.5796 > Search Direction 2 Step 13 -9.8430 > Search Direction 3 Step 22 -8.1034 > > Potential Surface Map Minimum 6 -8.1034 > > Search Direction 4 Step 17 -8.1034 > Search Direction 5 Step 35 -12.2126 > > Potential Surface Map Minimum 7 -12.2126 > > Search Direction 6 Step 17 -9.8430 > Search Direction 7 Step 12 -9.8430 > Search Direction 8 Step 12 -9.8430 > Search Direction 9 Step 17 -12.2126 > Search Direction 10 Step 24 -9.8430 > > Normal Mode Local Search Minimum 3 > > Search Direction 1 Step 22 -16.4958 > Search Direction 2 Step 13 -13.5942 > Search Direction 3 Step 18 -8.0793 > > Potential Surface Map Minimum 8 -8.0793 > > Search Direction 4 Step 18 -8.1034 > Search Direction 5 Step 31 -16.4958 > Search Direction 6 Step 16 -13.5942 > Search Direction 7 Step 12 -13.5942 > Search Direction 8 Step 12 -13.5942 > Search Direction 9 Step 24 -2.6724 > > Potential Surface Map Minimum 9 -2.6724 > > Search Direction 10 Step 33 -13.5942 > > Normal Mode Local Search Minimum 4 > > Search Direction 1 Step 39 -12.2126 > Search Direction 2 Step 11 -16.4958 > Search Direction 3 Step 21 -13.2022 > > Potential Surface Map Minimum 10 -13.2022 > > Search Direction 4 Step 36 -13.2022 > Search Direction 5 Step 19 -16.4958 > Search Direction 6 Step 43 -4.5084 > > Potential Surface Map Minimum 11 -4.5084 > > Search Direction 7 Step 11 -16.4958 > Search Direction 8 Step 12 -16.4958 > Search Direction 9 ------ > Search Direction 10 Step 59 -16.4958 > > Normal Mode Local Search Minimum 5 > > Search Direction 1 Step 9 -14.4419 > Search Direction 2 Step 32 -12.2126 > Search Direction 3 Step 29 -4.7073 > > Potential Surface Map Minimum 12 -4.7073 > > Search Direction 4 Step 28 -4.6395 > > Potential Surface Map Minimum 13 -4.6395 > > Search Direction 5 Step 35 -12.2126 > Search Direction 6 Step 41 -12.2126 > Search Direction 7 Step 14 -14.4419 > Search Direction 8 Step 15 -14.4419 > Search Direction 9 Step 34 -14.4419 > Search Direction 10 Step 38 -15.5796 > > Normal Mode Local Search Minimum 6 > > Search Direction 1 Step 20 -9.8430 > Search Direction 2 Step 13 -8.1034 > Search Direction 3 Step 15 -8.1034 > Search Direction 4 Step 17 -13.5942 > Search Direction 5 Step 35 -12.2126 > Search Direction 6 Step 17 -8.1034 > Search Direction 7 Step 13 -8.1034 > Search Direction 8 Step 12 -8.1034 > Search Direction 9 Step 35 -8.0793 > Search Direction 10 Step 24 -1.1992 > > Potential Surface Map Minimum 14 -1.1992 > > > Normal Mode Local Search Minimum 7 > > Search Direction 1 Step 19 -16.4958 > Search Direction 2 Step 17 -6.4833 > > Potential Surface Map Minimum 15 -6.4833 > > Search Direction 3 Step 22 -8.0520 > > Potential Surface Map Minimum 16 -8.0520 > > Search Direction 4 Step 23 -8.0520 > Search Direction 5 Step 19 -12.2126 > Search Direction 6 Step 37 -12.2126 > Search Direction 7 Step 12 -12.2126 > Search Direction 8 Step 12 -12.2126 > Search Direction 9 Step 19 -12.2126 > Search Direction 10 Step 16 -12.2126 > > Normal Mode Local Search Minimum 8 > > Search Direction 1 Step 15 -8.0793 > Search Direction 2 Step 19 -12.2126 > Search Direction 3 Step 17 -8.1034 > Search Direction 4 Step 16 -13.5942 > Search Direction 5 Step 12 -8.0793 > Search Direction 6 Step 12 -8.0793 > Search Direction 7 Step 31 -8.0793 > Search Direction 8 Step 15 -8.0793 > Search Direction 9 Step 17 -1.1992 > Search Direction 10 Step 33 -8.1034 > > Normal Mode Local Search Minimum 9 > > Search Direction 1 Step 15 -2.0823 > > Potential Surface Map Minimum 17 -2.0823 > > Search Direction 2 Step 14 -7.3462 > > Potential Surface Map Minimum 18 -7.3462 > > Search Direction 3 Step 15 -4.7073 > Search Direction 4 Step 37 -12.2126 > Search Direction 5 Step 28 -14.4419 > Search Direction 6 Step 29 -14.4419 > Search Direction 7 Step 38 -8.0793 > Search Direction 8 Step 36 -8.0793 > Search Direction 9 Step 19 -2.6724 > Search Direction 10 Step 31 -13.2022 > > Normal Mode Local Search Minimum 10 > > Search Direction 1 Step 18 -8.0793 > Search Direction 2 Step 19 -8.1034 > Search Direction 3 Step 18 -16.4958 > Search Direction 4 Step 18 -16.4958 > Search Direction 5 Step 11 -13.2022 > Search Direction 6 Step 11 -13.2022 > Search Direction 7 Step 52 -2.6724 > Search Direction 8 Step 20 -13.2022 > Search Direction 9 Step 12 -13.5942 > Search Direction 10 Step 23 -13.2022 > > Normal Mode Local Search Minimum 11 > > Search Direction 1 Step 10 -4.5084 > Search Direction 2 Step 11 -12.2126 > Search Direction 3 Step 23 -2.5235 > > Potential Surface Map Minimum 19 -2.5235 > > Search Direction 4 Step 17 -2.5235 > Search Direction 5 Step 37 -16.4958 > Search Direction 6 Step 21 -16.4958 > Search Direction 7 Step 46 -6.4833 > Search Direction 8 Step 17 -4.5084 > Search Direction 9 Step 34 -6.4833 > Search Direction 10 Step 26 -6.4833 > > Normal Mode Local Search Minimum 12 > > Search Direction 1 Step 16 -2.0823 > Search Direction 2 Step 13 -2.6724 > Search Direction 3 Step 20 1.2786 > > Potential Surface Map Minimum 20 1.2786 > > Search Direction 4 Step 19 1.2786 > Search Direction 5 Step 22 -14.4419 > Search Direction 6 Step 22 -14.4419 > Search Direction 7 Step 14 -4.7073 > Search Direction 8 Step 12 -4.7073 > Search Direction 9 Step 23 -4.7073 > Search Direction 10 Step 18 -7.3462 > > Normal Mode Local Search Minimum 13 > > Search Direction 1 Step 11 -8.0659 > > Potential Surface Map Minimum 21 -8.0659 > > Search Direction 2 Step 37 -8.1034 > Search Direction 3 Step 17 -4.7073 > Search Direction 4 Step 16 -4.6395 > Search Direction 5 Step 18 -14.4419 > Search Direction 6 Step 17 -14.4419 > Search Direction 7 Step 24 -8.0520 > Search Direction 8 Step 49 -8.0520 > Search Direction 9 Step 17 -4.7073 > Search Direction 10 Step 19 -7.3462 > > Normal Mode Local Search Minimum 14 > > Search Direction 1 Step 7 -2.5235 > Search Direction 2 Step 14 -8.1034 > Search Direction 3 Step 22 -4.5084 > Search Direction 4 Step 12 -1.1992 > Search Direction 5 Step 23 -13.5942 > Search Direction 6 Step 23 -13.5942 > Search Direction 7 Step 14 -1.1992 > Search Direction 8 ------ > Search Direction 9 Step 39 -1.1992 > Search Direction 10 Step 16 -1.1992 > > Normal Mode Local Search Minimum 15 > > Search Direction 1 Step 14 -12.2126 > Search Direction 2 Step 12 -12.2126 > Search Direction 3 Step 29 1.2786 > Search Direction 4 Step 17 1.2786 > Search Direction 5 Step 24 -16.4958 > Search Direction 6 Step 24 -15.5796 > Search Direction 7 Step 44 -6.4833 > Search Direction 8 Step 22 -6.4833 > Search Direction 9 Step 16 -4.5084 > Search Direction 10 Step 18 -6.4833 > > Normal Mode Local Search Minimum 16 > > Search Direction 1 Step 12 -8.0520 > Search Direction 2 Step 16 -8.1034 > Search Direction 3 Step 18 -8.0659 > Search Direction 4 Step 22 -8.0659 > Search Direction 5 Step 19 -12.2126 > Search Direction 6 Step 19 -12.2126 > Search Direction 7 Step 29 1.2786 > Search Direction 8 Step 45 2.4960 > > Potential Surface Map Minimum 22 2.4960 > > Search Direction 9 Step 20 -8.0520 > Search Direction 10 Step 14 -8.0520 > > Normal Mode Local Search Minimum 17 > > Search Direction 1 Step 19 -14.4419 > Search Direction 2 Step 18 -4.6395 > Search Direction 3 Step 17 -2.5235 > Search Direction 4 Step 17 -8.0793 > Search Direction 5 Step 24 -4.6395 > Search Direction 6 ------ > Search Direction 7 Step 12 -2.0823 > Search Direction 8 Step 12 -2.0823 > Search Direction 9 Step 19 -13.2022 > Search Direction 10 Step 20 -13.2022 > > Normal Mode Local Search Minimum 18 > > Search Direction 1 Step 29 -16.4958 > Search Direction 2 Step 9 -7.3462 > Search Direction 3 Step 17 -8.0520 > Search Direction 4 Step 17 -8.0520 > Search Direction 5 Step 21 -15.5796 > Search Direction 6 Step 21 -16.4958 > Search Direction 7 Step 17 -7.3462 > Search Direction 8 Step 36 -8.0659 > Search Direction 9 Step 20 -4.6395 > Search Direction 10 Step 9 -8.0659 > > Normal Mode Local Search Minimum 19 > > Search Direction 1 Step 19 -8.0793 > Search Direction 2 Step 24 -8.1034 > Search Direction 3 Step 17 -4.5084 > Search Direction 4 Step 21 -4.5084 > Search Direction 5 Step 22 -13.2022 > Search Direction 6 Step 25 -13.2022 > Search Direction 7 Step 13 -1.1992 > Search Direction 8 Step 22 -8.0520 > Search Direction 9 Step 13 -2.5235 > Search Direction 10 Step 12 -2.5235 > > Normal Mode Local Search Minimum 20 > > Search Direction 1 Step 10 -1.1992 > Search Direction 2 Step 11 1.2786 > Search Direction 3 Step 12 -8.0520 > Search Direction 4 Step 17 -8.0520 > Search Direction 5 Step 33 -4.5084 > Search Direction 6 Step 15 1.2786 > Search Direction 7 Step 17 1.2786 > Search Direction 8 Step 28 -8.0520 > Search Direction 9 Step 17 1.2786 > Search Direction 10 Step 40 -4.5084 > > Normal Mode Local Search Minimum 21 > > Search Direction 1 Step 12 -13.5942 > Search Direction 2 Step 18 -13.2022 > Search Direction 3 Step 17 -8.0520 > Search Direction 4 Step 17 -8.0520 > Search Direction 5 Step 19 -16.4958 > Search Direction 6 Step 21 -15.5796 > Search Direction 7 Step 12 -8.0659 > Search Direction 8 Step 12 -8.0659 > Search Direction 9 Step 26 -7.3462 > Search Direction 10 Step 21 -4.6395 > > Normal Mode Local Search Minimum 22 > > Search Direction 1 Step 10 2.4960 > Search Direction 2 Step 33 -7.3462 > Search Direction 3 Step 12 1.2786 > Search Direction 4 Step 32 -12.2126 > Search Direction 5 Step 19 2.4960 > Search Direction 6 Step 19 2.4960 > Search Direction 7 Step 24 1.2786 > Search Direction 8 Step 16 -8.0520 > Search Direction 9 Step 29 -8.0659 > Search Direction 10 Step 24 1.2786 > * Testing enkephalin.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Enter Name to be Used for Output Files : > Enter Title : > Enter One Residue Name per Line as the Standard Three-Letter Code, then > Phi Psi Omega (3F), Chi Angles (4F), then Disulfide Partner if CYX (I), > and D/L Chirality as Desired (A1) > > If Only Residue Names are Entered, the Default is to Build an Extended > Conformation Using L-Amino Acids and Zwitterionic Termini > > Regular Amino Acids: GLY, ALA, VAL, LEU, ILE, SER, THR, CYS, CYX, PRO, > PHE, TYR, TRP, HIS, ASP, ASN, GLU, GLN, MET, LYS, ARG, ORN, AIB > > Alternative Protonation States: CYD, TYD, HID, HIE, ASH, GLH, LYD > > N-Terminal Cap Residues: H2N=Deprotonated, FOR=Formyl, ACE=Acetyl, > PCA=Pyroglutamic Acid > C-Terminal Cap Residues: COH=Protonated, NH2=Amide, NME=N-MethylAmide > > Use Residue Name=MOL to Start a New Chain, and Use <CR> to End Input > > Enter Residue 1 : > Enter Residue 2 : > Enter Residue 3 : > Enter Residue 4 : > Enter Residue 5 : > Enter Residue 6 : > Cyclize the Polypeptide Chain [N] : > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Limited Memory BFGS Quasi-Newton Optimization : > > QN Iter F Value G RMS F Move X Move Angle FG Call Comment > > 0 86.2695 232.8491 1 > 100 -228.0584 1.2776 0.1232 0.0062 78.79 102 Success > 200 -235.6007 1.5011 0.0571 0.0229 86.12 202 Success > 300 -240.6416 0.6096 0.0250 0.0032 81.80 302 Success > 400 -242.2302 0.1605 0.0023 0.0017 81.61 402 Success > 500 -242.5493 0.1678 0.0019 0.0013 82.28 502 Success > 600 -242.6850 0.0687 0.0004 0.0006 78.76 602 Success > 700 -242.7010 0.0265 0.0000 0.0001 79.92 702 Success > 800 -242.7047 0.0113 0.0000 0.0001 78.43 802 Success > 900 -242.7056 0.0084 0.0000 0.0001 79.74 902 Success > 1000 -242.7057 0.0017 0.0000 0.0000 83.54 1002 Success > 1100 -242.7057 0.0005 0.0000 0.0000 81.36 1102 Success > 1200 -242.7057 0.0005 0.0000 0.0000 85.44 1202 Success > 1300 -242.7057 0.0001 0.0000 0.0000 82.19 1302 Success > 1400 -242.7057 0.0000 0.0000 0.0000 84.36 1402 Success > 1500 -242.7057 0.0001 0.0000 0.0000 85.31 1502 Success > 1600 -242.7057 0.0000 0.0000 0.0000 84.74 1602 Success > 1602 -242.7057 0.0000 0.0000 0.0000 83.95 1604 SmallGrad > > LBFGS -- Normal Termination due to SmallGrad > > Final Function Value : -242.70570313 > Final RMS Gradient : 0.00000989 > Final Gradient Norm : 0.00008566 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Eigenvalues of the Hessian Matrix : > > 1 -0.000 2 -0.000 3 0.000 4 0.000 5 0.000 > 6 0.000 7 0.077 8 0.095 9 0.203 10 0.224 > 11 0.294 12 0.378 13 0.600 14 0.834 15 1.021 > 16 1.267 17 2.133 18 2.219 19 2.826 20 3.500 > 21 3.911 22 4.223 23 4.730 24 5.369 25 5.883 > 26 6.418 27 8.359 28 8.602 29 10.221 30 10.764 > 31 11.481 32 12.574 33 17.905 34 18.612 35 19.751 > 36 22.128 37 23.243 38 24.470 39 25.205 40 29.053 > 41 29.921 42 33.489 43 35.056 44 36.397 45 39.847 > 46 40.355 47 40.771 48 43.265 49 44.995 50 47.225 > 51 49.075 52 49.955 53 52.253 54 56.407 55 58.713 > 56 63.260 57 65.072 58 66.118 59 68.775 60 70.694 > 61 74.833 62 76.972 63 77.380 64 81.675 65 85.144 > 66 89.422 67 94.632 68 95.861 69 96.536 70 97.466 > 71 97.884 72 99.535 73 104.535 74 105.435 75 105.635 > 76 107.300 77 113.198 78 113.352 79 113.479 80 114.435 > 81 116.006 82 116.819 83 117.820 84 119.463 85 125.023 > 86 125.255 87 127.663 88 131.114 89 134.971 90 138.108 > 91 140.019 92 143.560 93 149.539 94 158.786 95 159.657 > 96 161.847 97 171.665 98 173.785 99 177.983 100 182.848 > 101 187.574 102 188.956 103 191.515 104 192.775 105 193.810 > 106 203.515 107 204.922 108 213.165 109 217.014 110 222.107 > 111 228.359 112 231.043 113 232.763 114 241.762 115 245.627 > 116 252.371 117 253.662 118 254.947 119 260.605 120 273.474 > 121 277.852 122 286.031 123 295.874 124 308.864 125 317.694 > 126 322.034 127 336.354 128 351.400 129 352.948 130 388.327 > 131 389.388 132 396.766 133 416.018 134 427.546 135 443.461 > 136 456.637 137 481.494 138 488.001 139 491.107 140 513.211 > 141 519.584 142 528.492 143 546.648 144 553.451 145 560.980 > 146 562.286 147 566.459 148 581.001 149 610.583 150 611.899 > 151 625.621 152 632.261 153 649.787 154 653.702 155 737.446 > 156 768.360 157 789.242 158 798.220 159 899.715 160 910.731 > 161 922.203 162 952.094 163 1023.350 164 1081.642 165 1164.182 > 166 1189.554 167 1209.540 168 1317.861 169 1386.660 170 1418.404 > 171 1418.544 172 1445.630 173 1465.230 174 1480.027 175 1536.794 > 176 1543.116 177 1583.461 178 1615.059 179 1622.144 180 1650.400 > 181 1678.091 182 1707.071 183 1722.937 184 1747.014 185 1780.924 > 186 1802.147 187 1824.479 188 1830.548 189 1866.643 190 1881.453 > 191 1910.975 192 1954.378 193 1961.008 194 2102.368 195 2139.194 > 196 2141.720 197 2144.664 198 2200.141 199 2215.266 200 2242.847 > 201 2253.128 202 2300.904 203 2346.105 204 2360.242 205 2381.517 > 206 2439.391 207 2489.892 208 2547.777 209 2623.415 210 2668.525 > 211 2690.210 212 2695.262 213 2735.361 214 2758.850 215 2953.237 > 216 2978.774 217 3137.413 218 3163.156 219 3179.434 220 3212.553 > 221 3217.330 222 3227.194 223 3239.917 224 3281.066 225 3601.712 > > Vibrational Frequencies (cm-1) : > > 1 -0.019 2 -0.006 3 0.000 4 0.001 5 0.001 > 6 0.011 7 11.705 8 13.691 9 19.040 10 23.058 > 11 26.951 12 28.143 13 35.626 14 41.579 15 48.471 > 16 50.933 17 64.180 18 72.371 19 78.242 20 79.286 > 21 89.316 22 95.833 23 102.065 24 107.063 25 110.830 > 26 117.890 27 134.316 28 143.319 29 159.908 30 168.170 > 31 176.657 32 189.109 33 199.604 34 202.465 35 212.601 > 36 214.615 37 222.941 38 245.237 39 262.038 40 272.613 > 41 290.035 42 292.547 43 302.461 44 323.761 45 329.559 > 46 336.633 47 344.767 48 353.374 49 368.036 50 377.798 > 51 406.530 52 415.372 53 418.749 54 425.306 55 427.629 > 56 428.285 57 432.747 58 464.125 59 480.896 60 484.278 > 61 498.010 62 516.209 63 543.416 64 564.919 65 566.502 > 66 587.159 67 597.757 68 599.286 69 620.539 70 624.417 > 71 624.720 72 629.888 73 649.891 74 663.095 75 670.852 > 76 699.307 77 701.167 78 705.933 79 706.864 80 709.492 > 81 715.001 82 717.836 83 744.250 84 750.208 85 755.637 > 86 760.126 87 788.148 88 795.301 89 804.471 90 823.027 > 91 827.932 92 831.731 93 836.220 94 839.845 95 850.703 > 96 861.186 97 862.226 98 864.611 99 880.658 100 890.426 > 101 900.336 102 913.650 103 918.450 104 941.550 105 950.535 > 106 952.380 107 953.591 108 958.554 109 968.405 110 977.850 > 111 978.006 112 981.297 113 984.009 114 989.865 115 997.139 > 116 1009.348 117 1012.779 118 1025.705 119 1036.769 120 1041.341 > 121 1073.214 122 1079.262 123 1090.325 124 1095.289 125 1099.829 > 126 1104.627 127 1116.817 128 1119.289 129 1125.762 130 1127.758 > 131 1136.043 132 1144.330 133 1159.549 134 1167.425 135 1175.189 > 136 1178.038 137 1184.175 138 1189.728 139 1191.463 140 1191.726 > 141 1216.240 142 1230.237 143 1237.019 144 1242.147 145 1272.249 > 146 1275.859 147 1298.766 148 1302.248 149 1304.272 150 1316.367 > 151 1327.797 152 1331.022 153 1336.046 154 1347.910 155 1348.952 > 156 1351.090 157 1359.840 158 1364.141 159 1372.936 160 1375.570 > 161 1378.897 162 1381.575 163 1397.671 164 1422.752 165 1448.108 > 166 1449.424 167 1468.486 168 1469.799 169 1472.409 170 1493.699 > 171 1546.588 172 1559.262 173 1578.058 174 1595.952 175 1599.050 > 176 1614.410 177 1621.553 178 1638.086 179 1645.892 180 1688.984 > 181 1696.512 182 1699.906 183 1701.932 184 1715.279 185 1718.109 > 186 1728.856 187 1729.012 188 1751.056 189 1789.463 190 1800.904 > 191 2867.898 192 2910.654 193 2914.268 194 2914.480 195 2914.707 > 196 2915.288 197 2920.617 198 2948.310 199 2949.116 200 2955.495 > 201 2974.863 202 2975.313 203 2975.731 204 2976.856 205 2977.145 > 206 2978.197 207 2979.217 208 2980.154 209 3063.397 210 3063.658 > 211 3063.985 212 3064.088 213 3064.519 214 3065.455 215 3065.503 > 216 3066.872 217 3066.953 218 3202.805 219 3271.222 220 3298.499 > 221 3299.562 222 3307.279 223 3314.097 224 3347.267 225 3709.870 > > Vibrational Normal Mode 7 with Frequency 11.705 cm-1 > > Atom Delta X Delta Y Delta Z > > 1 0.009195 -0.004564 -0.022103 > 2 0.009348 -0.006893 -0.025365 > 3 0.005372 0.012473 -0.003544 > 4 0.027484 0.045636 -0.008677 > 5 -0.020654 -0.004728 -0.008848 > 6 0.015526 -0.021711 -0.044469 > 7 0.029034 0.013771 -0.006167 > 8 -0.008715 -0.020512 -0.032658 > 9 0.039883 -0.011624 -0.046456 > 10 0.060745 -0.029483 -0.065238 > 11 0.058315 -0.069527 -0.069804 > 12 0.081820 -0.007569 -0.079461 > 13 0.076605 -0.087863 -0.088717 > 14 0.100294 -0.025647 -0.098227 > 15 0.097503 -0.065936 -0.103013 > 16 0.115010 -0.083579 -0.121625 > 17 0.050524 0.014141 -0.049641 > 18 0.038262 -0.028428 -0.048253 > 19 0.042138 -0.086982 -0.059284 > 20 0.083893 0.023044 -0.076154 > 21 0.074178 -0.118904 -0.092173 > 22 0.116397 -0.008722 -0.109191 > 23 0.109637 -0.113309 -0.125954 > 24 -0.023130 -0.009919 0.022735 > 25 -0.033008 -0.008314 0.051844 > 26 -0.063861 -0.016982 0.055017 > 27 -0.053769 -0.031015 0.076668 > 28 -0.037891 -0.026917 0.024021 > 29 -0.028795 -0.006651 0.057015 > 30 -0.022188 -0.003946 0.067001 > 31 -0.099038 -0.009725 0.033233 > 32 -0.129136 -0.020754 0.033692 > 33 -0.108818 0.001985 0.022456 > 34 -0.124135 0.025044 0.006896 > 35 -0.104007 0.003093 0.014411 > 36 -0.164684 -0.017535 0.017935 > 37 -0.131754 -0.050419 0.059206 > 38 -0.072039 -0.004050 0.032695 > 39 -0.039740 0.020179 0.031207 > 40 -0.044055 -0.000132 0.017878 > 41 -0.042444 -0.000660 -0.000367 > 42 -0.061568 -0.024652 0.043945 > 43 -0.046226 0.051814 0.059290 > 44 0.013617 0.026673 0.009292 > 45 0.063629 0.080217 0.016174 > 46 0.051134 0.135281 0.036259 > 47 0.125215 0.076701 0.005985 > 48 0.099876 0.186274 0.045528 > 49 0.173983 0.127702 0.015196 > 50 0.161341 0.182450 0.035048 > 51 0.032285 -0.013175 -0.019136 > 52 0.001784 0.030418 0.016460 > 53 0.004237 0.138777 0.045220 > 54 0.135028 0.035161 -0.009063 > 55 0.090027 0.228371 0.060879 > 56 0.220966 0.124707 0.007012 > 57 0.198655 0.221481 0.042158 > 58 -0.049997 -0.013934 0.026966 > 59 -0.047211 -0.026139 0.023171 > 60 -0.050696 -0.026676 0.028386 > 61 -0.036817 -0.030569 0.028291 > 62 -0.049737 -0.013009 0.038496 > 63 -0.042335 -0.023898 0.014988 > 64 -0.045480 -0.038329 0.022792 > 65 -0.039908 -0.036002 0.009417 > 66 -0.037429 -0.055871 0.005926 > 67 -0.030029 -0.047683 -0.010706 > 68 -0.043343 -0.049690 0.021230 > 69 -0.049670 -0.039349 0.033526 > 70 -0.041223 -0.025193 0.011561 > 71 -0.035180 -0.032826 -0.001548 > 72 -0.027727 -0.057968 -0.014557 > 73 -0.032272 -0.036167 -0.007092 > 74 -0.025443 -0.043788 -0.020904 > 75 -0.062022 -0.020511 0.029262 > > Vibrational Normal Mode 8 with Frequency 13.691 cm-1 > > Atom Delta X Delta Y Delta Z > > 1 0.110289 -0.045549 -0.027494 > 2 0.072566 -0.046343 -0.020409 > 3 0.064149 -0.065115 0.015538 > 4 0.072213 -0.092176 0.046081 > 5 0.101345 -0.046220 -0.022350 > 6 0.120337 -0.038792 -0.055965 > 7 0.131734 -0.051629 -0.007857 > 8 0.054487 -0.035021 -0.034361 > 9 0.065009 -0.038440 -0.032823 > 10 -0.001159 -0.031494 -0.026414 > 11 -0.049222 -0.009967 -0.075493 > 12 -0.018812 -0.049337 0.026570 > 13 -0.115078 -0.006914 -0.072019 > 14 -0.084723 -0.046399 0.029972 > 15 -0.133090 -0.025449 -0.019474 > 16 -0.197614 -0.023608 -0.016153 > 17 0.091448 -0.056623 -0.008933 > 18 0.081259 -0.019062 -0.074290 > 19 -0.036910 0.003763 -0.116561 > 20 0.016679 -0.066333 0.064356 > 21 -0.151671 0.009342 -0.110210 > 22 -0.098673 -0.060687 0.070377 > 23 -0.224581 -0.006280 -0.048932 > 24 0.051002 -0.046710 0.008662 > 25 0.042674 -0.044980 0.032420 > 26 0.017299 -0.030574 0.028884 > 27 0.015595 -0.029966 0.030164 > 28 0.046543 -0.033136 -0.014028 > 29 0.044147 -0.046454 0.050416 > 30 0.053206 -0.050205 0.035351 > 31 -0.000674 -0.019718 0.023847 > 32 -0.018136 -0.011369 0.021800 > 33 -0.015524 -0.003522 0.005988 > 34 -0.018856 0.006304 0.004956 > 35 -0.000351 -0.018596 0.021116 > 36 -0.029621 -0.007289 0.022653 > 37 -0.021474 -0.015740 0.032914 > 38 -0.007737 -0.007613 -0.001790 > 39 0.002080 0.000172 -0.000930 > 40 -0.011006 -0.005140 -0.005716 > 41 -0.052227 0.002095 -0.009669 > 42 -0.004992 -0.015348 0.000700 > 43 0.001148 0.009494 0.015812 > 44 0.028474 0.004150 -0.012017 > 45 0.042856 0.008035 0.008662 > 46 0.056019 0.011595 0.027964 > 47 0.044670 0.008460 0.011058 > 48 0.070959 0.015546 0.049521 > 49 0.059578 0.012420 0.032592 > 50 0.072796 0.015961 0.051901 > 51 0.025490 0.001748 -0.032770 > 52 0.043853 0.006865 -0.014647 > 53 0.054835 0.011358 0.026561 > 54 0.034494 0.005787 -0.003409 > 55 0.081020 0.018252 0.064310 > 56 0.060786 0.012735 0.034362 > 57 0.084213 0.018978 0.068482 > 58 0.019174 -0.013125 -0.004458 > 59 0.015389 -0.017006 -0.005687 > 60 0.060462 -0.039645 -0.011754 > 61 0.067781 -0.040497 -0.010284 > 62 0.048488 -0.021160 -0.002385 > 63 -0.016920 -0.039627 -0.011192 > 64 0.012976 0.038095 0.006710 > 65 -0.056336 0.090203 -0.009828 > 66 -0.076309 0.168699 -0.012406 > 67 -0.176162 0.234984 -0.046582 > 68 0.019861 0.012182 0.002974 > 69 0.055370 0.069578 0.032441 > 70 -0.048244 0.121987 -0.006670 > 71 -0.107811 0.052995 -0.024038 > 72 -0.198366 0.286791 -0.051097 > 73 -0.162506 0.274276 -0.037807 > 74 -0.230514 0.185983 -0.072389 > 75 0.083985 -0.049792 -0.013944 > * Testing ethanol.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Enter Cartesian Coordinate File Name : > Enter Central Atoms of the 1st Torsion : > Enter Central Atoms of the 2nd Torsion [Optional, <CR>=None] : > Torsions Crossing the Central Bond : > > Torsion 1 : 1-C 5-C 8-O 9-H > Torsion 2 : 6-H 5-C 8-O 9-H > Torsion 3 : 7-H 5-C 8-O 9-H > > Choose Torsions for Fitting from Above List : > Enter Total Number of Conformations : > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 1 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 2 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 3 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 4 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 5 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 6 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 7 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 8 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 9 > > Enter the Name of the Gaussian Output File : > Finished Reading Conformation 10 > > Relative Conformational Energy (QM) 1 1.7484 Kcal/mole > Relative Conformational Energy (QM) 2 1.3053 Kcal/mole > Relative Conformational Energy (QM) 3 0.4383 Kcal/mole > Relative Conformational Energy (QM) 4 0.0000 Kcal/mole > Relative Conformational Energy (QM) 5 0.3691 Kcal/mole > Relative Conformational Energy (QM) 6 1.1594 Kcal/mole > Relative Conformational Energy (QM) 7 1.5891 Kcal/mole > Relative Conformational Energy (QM) 8 1.2678 Kcal/mole > Relative Conformational Energy (QM) 9 0.6029 Kcal/mole > Relative Conformational Energy (QM) 10 0.2804 Kcal/mole > > Initial Torsional Parameters: > > torsion 40 40 36 37 -1.447 0.531 0.317 0.000 0.000 0.000 > Fixed Torsion 1 5 8 9 > > Fitting Torsion Number 1 Flag 0 > Variable 1 1 Variable Flag T > Variable 1 2 Variable Flag T > Variable 1 3 Variable Flag T > Variable 1 4 Variable Flag F > Variable 1 5 Variable Flag F > Variable 1 6 Variable Flag F > > All the Torsions Across the Bond : > Fitting Torsion Number 1 Flag 0 > Fitting Torsion Number 2 Flag 0 > Fitting Torsion Number 3 Flag 0 > Fitting Torsion Value 1 1 0.0001 > > Minimizing Structure 1 > Fitting Torsion Value 2 1 19.9998 > > Minimizing Structure 2 > Fitting Torsion Value 3 1 39.9998 > > Minimizing Structure 3 > Fitting Torsion Value 4 1 59.9999 > > Minimizing Structure 4 > Fitting Torsion Value 5 1 79.9999 > > Minimizing Structure 5 > Fitting Torsion Value 6 1 100.0000 > > Minimizing Structure 6 > Fitting Torsion Value 7 1 119.9999 > > Minimizing Structure 7 > Fitting Torsion Value 8 1 140.0001 > > Minimizing Structure 8 > Fitting Torsion Value 9 1 159.9999 > > Minimizing Structure 9 > Fitting Torsion Value 10 1 179.9999 > > Minimizing Structure 10 > > Relative Conformational Energy (MM) 1 2.6056 Kcal/mole > Relative Conformational Energy (MM) 2 2.2985 Kcal/mole > Relative Conformational Energy (MM) 3 1.5925 Kcal/mole > Relative Conformational Energy (MM) 4 0.9633 Kcal/mole > Relative Conformational Energy (MM) 5 0.7426 Kcal/mole > Relative Conformational Energy (MM) 6 0.8357 Kcal/mole > Relative Conformational Energy (MM) 7 0.8643 Kcal/mole > Relative Conformational Energy (MM) 8 0.5940 Kcal/mole > Relative Conformational Energy (MM) 9 0.1893 Kcal/mole > Relative Conformational Energy (MM) 10 0.0000 Kcal/mole > > Energy RMS Difference : 0.7385 > > Conformation 1 Weight 0.6188 > Conformation 2 Weight 0.4703 > Conformation 3 Weight 0.4716 > Conformation 4 Weight 0.9951 > Conformation 5 Weight 0.5159 > Conformation 6 Weight 0.4967 > Conformation 7 Weight 0.9882 > Conformation 8 Weight 0.5778 > Conformation 9 Weight 0.5773 > Conformation 10 Weight 0.7345 > > Derivative : 1 1 1.0000 > Derivative : 1 2 0.0000 > Derivative : 1 3 1.0000 > Energy Difference : 1 0.2272 > Derivative : 2 1 0.9698 > Derivative : 2 2 0.1170 > Derivative : 2 3 0.7500 > Energy Difference : 2 0.3897 > Derivative : 3 1 0.8830 > Derivative : 3 2 0.4132 > Derivative : 3 3 0.2500 > Energy Difference : 3 0.6751 > Derivative : 4 1 0.7500 > Derivative : 4 2 0.7500 > Derivative : 4 3 0.0000 > Energy Difference : 4 0.7763 > Derivative : 5 1 0.5868 > Derivative : 5 2 0.9698 > Derivative : 5 3 0.2500 > Energy Difference : 5 0.6186 > Derivative : 6 1 0.4132 > Derivative : 6 2 0.9698 > Derivative : 6 3 0.7500 > Energy Difference : 6 0.3312 > Derivative : 7 1 0.2500 > Derivative : 7 2 0.7500 > Derivative : 7 3 1.0000 > Energy Difference : 7 0.1287 > Derivative : 8 1 0.1170 > Derivative : 8 2 0.4132 > Derivative : 8 3 0.7500 > Energy Difference : 8 0.1141 > Derivative : 9 1 0.0302 > Derivative : 9 2 0.1170 > Derivative : 9 3 0.2500 > Energy Difference : 9 0.1841 > Derivative : 10 1 0.0000 > Derivative : 10 2 0.0000 > Derivative : 10 3 0.0000 > Energy Difference : 10 0.2196 > > Total Variable Number 4 > > Matrix A Elements : > 2.3213 1.4930 1.5967 3.0777 > 1.4930 2.2615 1.5134 3.0256 > 1.5967 1.5134 2.5737 3.1567 > 3.0777 3.0256 3.1567 6.4461 > > Minimizing Structure 1 with New Parameters > Minimizing Structure 2 with New Parameters > Minimizing Structure 3 with New Parameters > Minimizing Structure 4 with New Parameters > Minimizing Structure 5 with New Parameters > Minimizing Structure 6 with New Parameters > Minimizing Structure 7 with New Parameters > Minimizing Structure 8 with New Parameters > Minimizing Structure 9 with New Parameters > Minimizing Structure 10 with New Parameters > > Relative Conformational Energy (MM) 1 1.7135 Kcal/mole > Relative Conformational Energy (MM) 2 1.3086 Kcal/mole > Relative Conformational Energy (MM) 3 0.4738 Kcal/mole > Relative Conformational Energy (MM) 4 0.0000 Kcal/mole > Relative Conformational Energy (MM) 5 0.3323 Kcal/mole > Relative Conformational Energy (MM) 6 1.1255 Kcal/mole > Relative Conformational Energy (MM) 7 1.5894 Kcal/mole > Relative Conformational Energy (MM) 8 1.2940 Kcal/mole > Relative Conformational Energy (MM) 9 0.6017 Kcal/mole > Relative Conformational Energy (MM) 10 0.2520 Kcal/mole > > Energy RMS With Fitting Parmeters : 0.0255 > > Optimized Torsional Parameters: > > torsion 40 40 36 37 -1.888 0.0 1 0.268 180.0 2 0.744 0.0 3 > * Testing formamide.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Unit Cell Dimensions : a = 3.6040 > b = 9.0410 > c = 6.9940 > Alpha = 90.0000 > Beta = 100.5000 > Gamma = 90.0000 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Unit Cell Dimensions : a = 3.6040 > b = 9.0410 > c = 6.9940 > Alpha = 90.0000 > Beta = 100.5000 > Gamma = 90.0000 > > Space Group Symbol : P21/n > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Variable-Mode Truncated-Newton Conjugate-Gradient Optimization : > > Algorithm : AUTO Preconditioning : AUTO RMS Grad : 0.10D-03 > > TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call > > 0 -154.9749 16.9941 1 > 1 -158.1733 6.5818 3.1984 0.0230 1 TruncNewt 2 > 2 -158.3909 6.3915 0.2177 0.0803 3 NegCurve 5 > 3 -158.9032 6.0551 0.5122 0.0882 7 NegCurve 8 > 4 -159.8575 2.7020 0.9544 0.0949 9 TruncNewt 11 > 5 -160.0403 0.5405 0.1828 0.0452 12 TruncNewt 15 > 6 -160.0510 0.0500 0.0107 0.0107 16 TruncNewt 20 > 7 -160.0512 0.0012 0.0002 0.0028 27 TruncNewt 32 > 8 -160.0513 0.0384 0.0002 0.0839 38 NegCurve 45 > 9 -160.0518 0.0472 0.0005 0.0792 54 NegCurve 64 > 10 -160.0523 0.0072 0.0004 0.0932 78 TruncNewt 90 > 11 -160.0523 0.0000 0.0000 0.0114 105 TruncNewt 118 > > TNCG -- Normal Termination due to SmallGrad > > Final Function Value : -160.0523 > Final RMS Gradient : 0.3635D-04 > Final Gradient Norm : 0.1781D-03 > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > The Following Parameters can be Fit for each Atom Type : > > (1) Van der Waals Atomic Radius > (2) Van der Waals Well Depth > (3) Hydrogen Atom Reduction Factor > (4) Atomic Partial Charge > (5) Bond Dipole Moment Magnitude > (6) Bond Dipole Moment Position > (7) Atomic Polarizability > > Enter Parameter Type then Atom Class or Type(s) : > Enter Parameter Type then Atom Class or Type(s) : > Enter Parameter Type then Atom Class or Type(s) : > Enter RMS Gradient Termination Criterion [0.1] : > Enter Number of Structures to be Used [1] : > Enter Cartesian Coordinate File Name : > Enter Target Elat/Einter Value and Weight [<CR> to omit] : > File Name of Target Structure 1 : formamide > Number of Molecules per Structure : 4 > Target E-Lattice or E-Inter Value : -17.66 > > Initial Values of the Parameters : > > ( 1) Atomic Radius Atom Type 178 1.6612 > ( 2) Well Depth Atom Type 178 0.2100 > > Levenberg-Marquardt Nonlinear Least Squares : > > LS Iter F Value Total G Active G N Active F Calls > > 0 43.0033 910.2961 910.2961 2 3 > > Parameters and Scaled Derivatives at Iteration 0 : > > ( 1) Atomic Radius Atom Type 178 1.6612 -1281.9527 > ( 2) Well Depth Atom Type 178 0.2100 -117.7925 > > Residual Error Function Values at Iteration 0 : > > ( 1) Force a-Axis Structure 1 -1.5820 > ( 2) Force b-Axis Structure 1 0.4037 > ( 3) Force c-Axis Structure 1 3.3401 > ( 4) Force Alpha Structure 1 -0.0000 > ( 5) Force Beta Structure 1 8.4913 > ( 6) Force Gamma Structure 1 0.0000 > ( 7) Lattice Energy Structure 1 0.2881 > > 1 12.3740 113.7299 113.7299 2 6 > > Parameters and Scaled Derivatives at Iteration 1 : > > ( 1) Atomic Radius Atom Type 178 1.6769 -157.2979 > ( 2) Well Depth Atom Type 178 0.2804 -33.5611 > > Residual Error Function Values at Iteration 1 : > > ( 1) Force a-Axis Structure 1 -2.5203 > ( 2) Force b-Axis Structure 1 -2.4527 > ( 3) Force c-Axis Structure 1 1.4015 > ( 4) Force Alpha Structure 1 -0.0000 > ( 5) Force Beta Structure 1 3.2161 > ( 6) Force Gamma Structure 1 0.0000 > ( 7) Lattice Energy Structure 1 -0.2687 > > 2 12.3484 361.9391 509.9150 1 9 > > Parameters and Scaled Derivatives at Iteration 2 : > > ( 1) Atomic Radius Atom Type 178 1.6543 -509.9150 > ( 2) Well Depth Atom Type 178 0.3150 -44.5703 > > Residual Error Function Values at Iteration 2 : > > ( 1) Force a-Axis Structure 1 -1.5298 > ( 2) Force b-Axis Structure 1 -1.6694 > ( 3) Force c-Axis Structure 1 2.1684 > ( 4) Force Alpha Structure 1 -0.0000 > ( 5) Force Beta Structure 1 3.6079 > ( 6) Force Gamma Structure 1 0.0000 > ( 7) Lattice Energy Structure 1 -1.3605 > > 3 9.9500 17.3289 21.1293 1 12 > > Parameters and Scaled Derivatives at Iteration 3 : > > ( 1) Atomic Radius Atom Type 178 1.6701 21.1293 > ( 2) Well Depth Atom Type 178 0.3150 -12.4149 > > Residual Error Function Values at Iteration 3 : > > ( 1) Force a-Axis Structure 1 -2.2886 > ( 2) Force b-Axis Structure 1 -2.7949 > ( 3) Force c-Axis Structure 1 1.2803 > ( 4) Force Alpha Structure 1 -0.0000 > ( 5) Force Beta Structure 1 2.0877 > ( 6) Force Gamma Structure 1 0.0000 > ( 7) Lattice Energy Structure 1 -0.9234 > > 4 9.9464 9.6986 0.1829 1 15 > > Parameters and Scaled Derivatives at Iteration 4 : > > ( 1) Atomic Radius Atom Type 178 1.6695 -0.1829 > ( 2) Well Depth Atom Type 178 0.3150 -13.7146 > > Residual Error Function Values at Iteration 4 : > > ( 1) Force a-Axis Structure 1 -2.2597 > ( 2) Force b-Axis Structure 1 -2.7525 > ( 3) Force c-Axis Structure 1 1.3139 > ( 4) Force Alpha Structure 1 -0.0000 > ( 5) Force Beta Structure 1 2.1447 > ( 6) Force Gamma Structure 1 0.0000 > ( 7) Lattice Energy Structure 1 -0.9403 > > 5 9.9464 9.6899 0.0015 1 18 > > SQUARE -- Normal Termination of Least Squares > > Final Values of Parameters and Scaled Derivatives : > > ( 1) Atomic Radius Atom Type 178 1.6695 0.0009 > ( 2) Well Depth Atom Type 178 0.3150 -43.5036 > > Final Residual Error Function Values : > > ( 1) Force a-Axis Structure 1 -2.2599 > ( 2) Force b-Axis Structure 1 -2.7529 > ( 3) Force c-Axis Structure 1 1.3136 > ( 4) Force Alpha Structure 1 -0.0000 > ( 5) Force Beta Structure 1 2.1442 > ( 6) Force Gamma Structure 1 0.0000 > ( 7) Lattice Energy Structure 1 -0.9401 > * Testing gpcr.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Atom Blocks Used to Subdivide the System : > > Block : 1 Size : 16 Atoms : 1 to 16 > Block : 2 Size : 7 Atoms : 17 to 23 > Block : 3 Size : 24 Atoms : 24 to 47 > Block : 4 Size : 14 Atoms : 48 to 61 > Block : 5 Size : 15 Atoms : 62 to 76 > Block : 6 Size : 24 Atoms : 77 to 100 > Block : 7 Size : 19 Atoms : 101 to 119 > Block : 8 Size : 24 Atoms : 120 to 143 > Block : 9 Size : 19 Atoms : 144 to 162 > Block : 10 Size : 10 Atoms : 163 to 172 > Block : 11 Size : 19 Atoms : 173 to 191 > Block : 12 Size : 7 Atoms : 192 to 198 > Block : 13 Size : 14 Atoms : 199 to 212 > Block : 14 Size : 10 Atoms : 213 to 222 > Block : 15 Size : 19 Atoms : 223 to 241 > Block : 16 Size : 17 Atoms : 242 to 258 > Block : 17 Size : 7 Atoms : 259 to 265 > Block : 18 Size : 19 Atoms : 266 to 284 > Block : 19 Size : 7 Atoms : 285 to 291 > Block : 20 Size : 14 Atoms : 292 to 305 > Block : 21 Size : 19 Atoms : 306 to 324 > Block : 22 Size : 21 Atoms : 325 to 345 > Block : 23 Size : 20 Atoms : 346 to 365 > Block : 24 Size : 19 Atoms : 366 to 384 > Block : 25 Size : 16 Atoms : 385 to 400 > Block : 26 Size : 22 Atoms : 401 to 422 > Block : 27 Size : 7 Atoms : 423 to 429 > Block : 28 Size : 17 Atoms : 430 to 446 > Block : 29 Size : 7 Atoms : 447 to 453 > Block : 30 Size : 16 Atoms : 454 to 469 > Block : 31 Size : 11 Atoms : 470 to 480 > Block : 32 Size : 12 Atoms : 481 to 492 > Block : 33 Size : 14 Atoms : 493 to 506 > Block : 34 Size : 12 Atoms : 507 to 518 > Block : 35 Size : 10 Atoms : 519 to 528 > Block : 36 Size : 22 Atoms : 529 to 550 > Block : 37 Size : 22 Atoms : 551 to 572 > Block : 38 Size : 20 Atoms : 573 to 592 > Block : 39 Size : 21 Atoms : 593 to 613 > Block : 40 Size : 10 Atoms : 614 to 623 > Block : 41 Size : 19 Atoms : 624 to 642 > Block : 42 Size : 14 Atoms : 643 to 656 > Block : 43 Size : 14 Atoms : 657 to 670 > Block : 44 Size : 19 Atoms : 671 to 689 > Block : 45 Size : 16 Atoms : 690 to 705 > Block : 46 Size : 14 Atoms : 706 to 719 > Block : 47 Size : 10 Atoms : 720 to 729 > Block : 48 Size : 19 Atoms : 730 to 748 > Block : 49 Size : 10 Atoms : 749 to 758 > Block : 50 Size : 20 Atoms : 759 to 778 > Block : 51 Size : 14 Atoms : 779 to 792 > Block : 52 Size : 17 Atoms : 793 to 809 > Block : 53 Size : 21 Atoms : 810 to 830 > Block : 54 Size : 19 Atoms : 831 to 849 > Block : 55 Size : 11 Atoms : 850 to 860 > Block : 56 Size : 17 Atoms : 861 to 877 > Block : 57 Size : 19 Atoms : 878 to 896 > Block : 58 Size : 19 Atoms : 897 to 915 > Block : 59 Size : 7 Atoms : 916 to 922 > Block : 60 Size : 21 Atoms : 923 to 943 > Block : 61 Size : 7 Atoms : 944 to 950 > Block : 62 Size : 19 Atoms : 951 to 969 > Block : 63 Size : 14 Atoms : 970 to 983 > Block : 64 Size : 17 Atoms : 984 to 1000 > Block : 65 Size : 16 Atoms : 1001 to 1016 > Block : 66 Size : 14 Atoms : 1017 to 1030 > Block : 67 Size : 20 Atoms : 1031 to 1050 > Block : 68 Size : 7 Atoms : 1051 to 1057 > Block : 69 Size : 7 Atoms : 1058 to 1064 > Block : 70 Size : 15 Atoms : 1065 to 1079 > Block : 71 Size : 17 Atoms : 1080 to 1096 > Block : 72 Size : 14 Atoms : 1097 to 1110 > Block : 73 Size : 14 Atoms : 1111 to 1124 > Block : 74 Size : 19 Atoms : 1125 to 1143 > Block : 75 Size : 21 Atoms : 1144 to 1164 > Block : 76 Size : 24 Atoms : 1165 to 1188 > Block : 77 Size : 10 Atoms : 1189 to 1198 > Block : 78 Size : 24 Atoms : 1199 to 1222 > Block : 79 Size : 21 Atoms : 1223 to 1243 > Block : 80 Size : 10 Atoms : 1244 to 1253 > Block : 81 Size : 12 Atoms : 1254 to 1265 > Block : 82 Size : 24 Atoms : 1266 to 1289 > Block : 83 Size : 19 Atoms : 1290 to 1308 > Block : 84 Size : 20 Atoms : 1309 to 1328 > Block : 85 Size : 14 Atoms : 1329 to 1342 > Block : 86 Size : 14 Atoms : 1343 to 1356 > Block : 87 Size : 14 Atoms : 1357 to 1370 > Block : 88 Size : 19 Atoms : 1371 to 1389 > Block : 89 Size : 19 Atoms : 1390 to 1408 > Block : 90 Size : 19 Atoms : 1409 to 1427 > Block : 91 Size : 19 Atoms : 1428 to 1446 > Block : 92 Size : 12 Atoms : 1447 to 1458 > Block : 93 Size : 19 Atoms : 1459 to 1477 > Block : 94 Size : 10 Atoms : 1478 to 1487 > Block : 95 Size : 19 Atoms : 1488 to 1506 > Block : 96 Size : 19 Atoms : 1507 to 1525 > Block : 97 Size : 16 Atoms : 1526 to 1541 > Block : 98 Size : 12 Atoms : 1542 to 1553 > Block : 99 Size : 10 Atoms : 1554 to 1563 > Block : 100 Size : 12 Atoms : 1564 to 1575 > Block : 101 Size : 17 Atoms : 1576 to 1592 > Block : 102 Size : 7 Atoms : 1593 to 1599 > Block : 103 Size : 14 Atoms : 1600 to 1613 > Block : 104 Size : 19 Atoms : 1614 to 1632 > Block : 105 Size : 19 Atoms : 1633 to 1651 > Block : 106 Size : 10 Atoms : 1652 to 1661 > Block : 107 Size : 19 Atoms : 1662 to 1680 > Block : 108 Size : 16 Atoms : 1681 to 1696 > Block : 109 Size : 7 Atoms : 1697 to 1703 > Block : 110 Size : 10 Atoms : 1704 to 1713 > Block : 111 Size : 12 Atoms : 1714 to 1725 > Block : 112 Size : 7 Atoms : 1726 to 1732 > Block : 113 Size : 19 Atoms : 1733 to 1751 > Block : 114 Size : 17 Atoms : 1752 to 1768 > Block : 115 Size : 19 Atoms : 1769 to 1787 > Block : 116 Size : 7 Atoms : 1788 to 1794 > Block : 117 Size : 14 Atoms : 1795 to 1808 > Block : 118 Size : 7 Atoms : 1809 to 1815 > Block : 119 Size : 19 Atoms : 1816 to 1834 > Block : 120 Size : 16 Atoms : 1835 to 1850 > Block : 121 Size : 7 Atoms : 1851 to 1857 > Block : 122 Size : 10 Atoms : 1858 to 1867 > Block : 123 Size : 19 Atoms : 1868 to 1886 > Block : 124 Size : 14 Atoms : 1887 to 1900 > Block : 125 Size : 22 Atoms : 1901 to 1922 > Block : 126 Size : 16 Atoms : 1923 to 1938 > Block : 127 Size : 21 Atoms : 1939 to 1959 > Block : 128 Size : 11 Atoms : 1960 to 1970 > Block : 129 Size : 21 Atoms : 1971 to 1991 > Block : 130 Size : 24 Atoms : 1992 to 2015 > Block : 131 Size : 20 Atoms : 2016 to 2035 > Block : 132 Size : 16 Atoms : 2036 to 2051 > Block : 133 Size : 24 Atoms : 2052 to 2075 > Block : 134 Size : 24 Atoms : 2076 to 2099 > Block : 135 Size : 10 Atoms : 2100 to 2109 > Block : 136 Size : 19 Atoms : 2110 to 2128 > Block : 137 Size : 11 Atoms : 2129 to 2139 > Block : 138 Size : 14 Atoms : 2140 to 2153 > Block : 139 Size : 10 Atoms : 2154 to 2163 > Block : 140 Size : 10 Atoms : 2164 to 2173 > Block : 141 Size : 17 Atoms : 2174 to 2190 > Block : 142 Size : 19 Atoms : 2191 to 2209 > Block : 143 Size : 21 Atoms : 2210 to 2230 > Block : 144 Size : 19 Atoms : 2231 to 2249 > Block : 145 Size : 19 Atoms : 2250 to 2268 > Block : 146 Size : 21 Atoms : 2269 to 2289 > Block : 147 Size : 16 Atoms : 2290 to 2305 > Block : 148 Size : 19 Atoms : 2306 to 2324 > Block : 149 Size : 20 Atoms : 2325 to 2344 > Block : 150 Size : 20 Atoms : 2345 to 2364 > Block : 151 Size : 7 Atoms : 2365 to 2371 > Block : 152 Size : 20 Atoms : 2372 to 2391 > Block : 153 Size : 11 Atoms : 2392 to 2402 > Block : 154 Size : 17 Atoms : 2403 to 2419 > Block : 155 Size : 24 Atoms : 2420 to 2443 > Block : 156 Size : 14 Atoms : 2444 to 2457 > Block : 157 Size : 15 Atoms : 2458 to 2472 > Block : 158 Size : 16 Atoms : 2473 to 2488 > Block : 159 Size : 10 Atoms : 2489 to 2498 > Block : 160 Size : 11 Atoms : 2499 to 2509 > Block : 161 Size : 14 Atoms : 2510 to 2523 > Block : 162 Size : 20 Atoms : 2524 to 2543 > Block : 163 Size : 22 Atoms : 2544 to 2565 > Block : 164 Size : 16 Atoms : 2566 to 2581 > Block : 165 Size : 19 Atoms : 2582 to 2600 > Block : 166 Size : 24 Atoms : 2601 to 2624 > Block : 167 Size : 14 Atoms : 2625 to 2638 > Block : 168 Size : 16 Atoms : 2639 to 2654 > Block : 169 Size : 14 Atoms : 2655 to 2668 > Block : 170 Size : 16 Atoms : 2669 to 2684 > Block : 171 Size : 16 Atoms : 2685 to 2700 > Block : 172 Size : 19 Atoms : 2701 to 2719 > Block : 173 Size : 24 Atoms : 2720 to 2743 > Block : 174 Size : 11 Atoms : 2744 to 2754 > Block : 175 Size : 10 Atoms : 2755 to 2764 > Block : 176 Size : 21 Atoms : 2765 to 2785 > Block : 177 Size : 14 Atoms : 2786 to 2799 > Block : 178 Size : 16 Atoms : 2800 to 2815 > Block : 179 Size : 16 Atoms : 2816 to 2831 > Block : 180 Size : 24 Atoms : 2832 to 2855 > Block : 181 Size : 19 Atoms : 2856 to 2874 > Block : 182 Size : 19 Atoms : 2875 to 2893 > Block : 183 Size : 7 Atoms : 2894 to 2900 > Block : 184 Size : 11 Atoms : 2901 to 2911 > Block : 185 Size : 15 Atoms : 2912 to 2926 > Block : 186 Size : 7 Atoms : 2927 to 2933 > Block : 187 Size : 10 Atoms : 2934 to 2943 > Block : 188 Size : 7 Atoms : 2944 to 2950 > Block : 189 Size : 19 Atoms : 2951 to 2969 > Block : 190 Size : 16 Atoms : 2970 to 2985 > Block : 191 Size : 14 Atoms : 2986 to 2999 > Block : 192 Size : 19 Atoms : 3000 to 3018 > Block : 193 Size : 14 Atoms : 3019 to 3032 > Block : 194 Size : 19 Atoms : 3033 to 3051 > Block : 195 Size : 15 Atoms : 3052 to 3066 > Block : 196 Size : 14 Atoms : 3067 to 3080 > Block : 197 Size : 19 Atoms : 3081 to 3099 > Block : 198 Size : 19 Atoms : 3100 to 3118 > Block : 199 Size : 20 Atoms : 3119 to 3138 > Block : 200 Size : 17 Atoms : 3139 to 3155 > Block : 201 Size : 16 Atoms : 3156 to 3171 > Block : 202 Size : 19 Atoms : 3172 to 3190 > Block : 203 Size : 12 Atoms : 3191 to 3202 > Block : 204 Size : 16 Atoms : 3203 to 3218 > Block : 205 Size : 11 Atoms : 3219 to 3229 > Block : 206 Size : 10 Atoms : 3230 to 3239 > Block : 207 Size : 22 Atoms : 3240 to 3261 > Block : 208 Size : 16 Atoms : 3262 to 3277 > Block : 209 Size : 7 Atoms : 3278 to 3284 > Block : 210 Size : 20 Atoms : 3285 to 3304 > Block : 211 Size : 7 Atoms : 3305 to 3311 > Block : 212 Size : 19 Atoms : 3312 to 3330 > Block : 213 Size : 19 Atoms : 3331 to 3349 > Block : 214 Size : 19 Atoms : 3350 to 3368 > Block : 215 Size : 19 Atoms : 3369 to 3387 > Block : 216 Size : 24 Atoms : 3388 to 3411 > Block : 217 Size : 11 Atoms : 3412 to 3422 > Block : 218 Size : 24 Atoms : 3423 to 3446 > Block : 219 Size : 10 Atoms : 3447 to 3456 > Block : 220 Size : 19 Atoms : 3457 to 3475 > Block : 221 Size : 20 Atoms : 3476 to 3495 > Block : 222 Size : 8 Atoms : 3496 to 3503 > > Storage for Preconditioning Array : 544293 > > Random Number Generator Initialized with SEED : 123456789 > > Iteration 1 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 72.805 0.4777D+00 0.1368D+01 0.3394D-14 > 2 72.917 0.4693D+01 0.1396D+01 0.2526D-14 > 3 75.385 0.4170D+01 0.1317D+01 0.2847D-14 > 4 76.702 0.3595D+01 0.1352D+01 0.2855D-14 > 5 77.669 0.5427D+01 0.1309D+01 0.9864D-15 > > Iteration 2 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 66.618 0.6187D+01 0.1054D+01 0.3369D-14 > 2 72.241 0.6756D+00 0.1311D+01 0.1967D-14 > 3 72.572 0.2813D+01 0.1218D+01 0.9763D-15 > 4 73.292 0.3410D+01 0.1192D+01 0.1096D-14 > 5 73.988 0.3681D+01 0.1250D+01 0.1393D-14 > > Iteration 3 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 61.960 0.4658D+01 0.8214D+00 0.1650D-14 > 2 68.836 0.3405D+01 0.9758D+00 0.1746D-14 > 3 70.555 0.2017D+01 0.1043D+01 0.1729D-14 > 4 71.272 0.2020D+01 0.1059D+01 0.1620D-14 > 5 72.164 0.1824D+01 0.1070D+01 0.1439D-15 > > Iteration 4 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 60.291 0.1669D+01 0.7658D+00 0.1514D-14 > 2 63.877 0.4959D+01 0.9754D+00 0.1007D-14 > 3 66.555 0.4001D+01 0.1061D+01 0.5466D-14 > 4 68.719 0.2554D+01 0.9573D+00 0.1564D-14 > 5 69.628 0.2536D+01 0.9285D+00 0.1861D-14 > > Iteration 5 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 59.387 0.9041D+00 0.7225D+00 0.7532D-15 > 2 61.788 0.2089D+01 0.7518D+00 0.3452D-14 > 3 63.354 0.3200D+01 0.1071D+01 0.1144D-14 > 4 65.501 0.3217D+01 0.1097D+01 0.2035D-14 > 5 66.400 0.3228D+01 0.1081D+01 0.4786D-15 > > Iteration 6 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 58.308 0.1079D+01 0.7777D+00 0.2491D-14 > 2 59.470 0.2318D+01 0.1723D+01 0.3578D-14 > 3 61.223 0.2131D+01 0.7873D+00 0.2884D-14 > 4 62.102 0.3399D+01 0.1026D+01 0.2301D-14 > 5 62.778 0.3623D+01 0.9220D+00 0.8188D-15 > > Iteration 7 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 55.251 0.3057D+01 0.7938D+00 0.2149D-14 > 2 56.911 0.2559D+01 0.6306D+00 0.9891D-15 > 3 58.293 0.2931D+01 0.6907D+00 0.4072D-14 > 4 59.847 0.2255D+01 0.8174D+00 0.1286D-14 > 5 60.892 0.1886D+01 0.8915D+00 0.2775D-14 > > Iteration 8 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 52.386 0.2865D+01 0.6761D+00 0.1485D-14 > 2 55.255 0.1656D+01 0.7183D+00 0.5913D-15 > 3 55.955 0.2338D+01 0.7298D+00 0.4305D-14 > 4 56.950 0.2897D+01 0.7148D+00 0.3004D-14 > 5 57.758 0.3134D+01 0.7238D+00 0.9983D-15 > > Iteration 9 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 48.701 0.3685D+01 0.6796D+00 0.2373D-14 > 2 52.476 0.2779D+01 0.8046D+00 0.1790D-14 > 3 53.819 0.2136D+01 0.5662D+00 0.1426D-14 > 4 54.457 0.2493D+01 0.6752D+00 0.7286D-15 > 5 56.164 0.1594D+01 0.9618D+00 0.2116D-14 > > Iteration 10 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 45.336 0.3365D+01 0.6047D+00 0.1105D-14 > 2 49.332 0.3144D+01 0.9028D+00 0.4307D-14 > 3 50.798 0.3021D+01 0.7506D+00 0.2171D-14 > 4 51.233 0.3224D+01 0.7578D+00 0.7006D-15 > 5 52.594 0.3571D+01 0.7685D+00 0.7782D-15 > > Iteration 11 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 43.914 0.1421D+01 0.7132D+00 0.2419D-14 > 2 45.216 0.4116D+01 0.5810D+00 0.1865D-14 > 3 47.204 0.3594D+01 0.6796D+00 0.9037D-15 > 4 48.728 0.2505D+01 0.7524D+00 0.1600D-14 > 5 49.267 0.3327D+01 0.7356D+00 0.1413D-14 > > Iteration 12 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 33.578 0.1034D+02 0.6595D+00 0.2374D-14 > 2 43.059 0.2157D+01 0.6695D+00 0.2377D-14 > 3 44.814 0.2391D+01 0.5485D+00 0.1508D-14 > 4 45.826 0.2902D+01 0.5849D+00 0.1982D-14 > 5 46.540 0.2727D+01 0.6840D+00 0.2323D-14 > > Iteration 13 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 24.570 0.9008D+01 0.4135D+00 0.1353D-14 > 2 40.432 0.2627D+01 0.6027D+00 0.7879D-15 > 3 41.775 0.3038D+01 0.6681D+00 0.3451D-14 > 4 43.771 0.2055D+01 0.5498D+00 0.2438D-14 > 5 44.939 0.1600D+01 0.5502D+00 0.3538D-15 > > Iteration 14 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 21.183 0.3387D+01 0.3703D+00 0.3811D-14 > 2 27.539 0.1289D+02 0.3908D+00 0.3992D-14 > 3 37.005 0.4771D+01 0.4490D+00 0.1503D-14 > 4 39.621 0.4151D+01 0.6395D+00 0.2681D-14 > 5 41.700 0.3240D+01 0.5419D+00 0.3434D-14 > > Iteration 15 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 16.592 0.4590D+01 0.3366D+00 0.4619D-15 > 2 24.825 0.2713D+01 0.2855D+00 0.1577D-14 > 3 35.198 0.1806D+01 0.4231D+00 0.5129D-15 > 4 35.713 0.3908D+01 0.8963D+00 0.3404D-14 > 5 37.211 0.4489D+01 0.5164D+00 0.7181D-14 > > Iteration 16 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 14.934 0.1658D+01 0.1895D+00 0.6351D-15 > 2 21.996 0.2829D+01 0.6976D+00 0.6645D-15 > 3 23.111 0.1209D+02 0.2647D+00 0.7084D-15 > 4 29.176 0.6537D+01 0.3354D+00 0.2026D-14 > 5 31.880 0.5330D+01 0.3603D+00 0.4357D-15 > > Iteration 17 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 13.657 0.1277D+01 0.1788D+00 0.5639D-15 > 2 18.313 0.3684D+01 0.2311D+00 0.1723D-14 > 3 22.342 0.7691D+00 0.1801D+00 0.1050D-14 > 4 25.631 0.3545D+01 0.3510D+00 0.5673D-14 > 5 27.840 0.4040D+01 0.7389D+00 0.1887D-14 > > Iteration 18 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 12.397 0.1260D+01 0.1677D+00 0.1126D-15 > 2 16.503 0.1810D+01 0.1867D+00 0.3140D-14 > 3 21.849 0.4924D+00 0.1630D+00 0.1513D-14 > 4 23.661 0.1970D+01 0.5638D+00 0.5124D-14 > 5 24.067 0.3773D+01 0.2714D+00 0.2014D-14 > > Iteration 19 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 11.267 0.1130D+01 0.1457D+00 0.1411D-15 > 2 15.801 0.7018D+00 0.1236D+00 0.3031D-15 > 3 21.122 0.7270D+00 0.3151D+00 0.7296D-14 > 4 21.320 0.2341D+01 0.1988D+00 0.3262D-14 > 5 21.832 0.2235D+01 0.2924D+00 0.3471D-14 > > Iteration 20 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 10.584 0.6834D+00 0.1099D+00 0.9523D-15 > 2 15.286 0.5155D+00 0.1197D+00 0.1796D-14 > 3 18.503 0.2619D+01 0.3819D+00 0.2315D-14 > 4 20.058 0.1262D+01 0.2686D+00 0.3216D-14 > 5 20.663 0.1169D+01 0.1738D+00 0.1736D-14 > > Iteration 21 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 10.149 0.4350D+00 0.9101D-01 0.3982D-15 > 2 14.896 0.3895D+00 0.1131D+00 0.1276D-14 > 3 16.751 0.1752D+01 0.2311D+00 0.2285D-14 > 4 19.683 0.3747D+00 0.3197D+00 0.1953D-14 > 5 20.456 0.2062D+00 0.1976D+00 0.1236D-14 > > Iteration 22 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 9.841 0.3080D+00 0.7103D-01 0.5715D-15 > 2 14.641 0.2555D+00 0.8674D-01 0.6811D-15 > 3 16.196 0.5546D+00 0.1919D+00 0.2288D-14 > 4 18.687 0.9963D+00 0.2940D+00 0.4371D-14 > 5 19.606 0.8504D+00 0.3488D+00 0.3463D-14 > > Iteration 23 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 9.650 0.1911D+00 0.6179D-01 0.4910D-15 > 2 14.425 0.2159D+00 0.9072D-01 0.2196D-15 > 3 15.820 0.3761D+00 0.1570D+00 0.2421D-14 > 4 17.833 0.8538D+00 0.2456D+00 0.1736D-14 > 5 18.662 0.9441D+00 0.2503D+00 0.1233D-14 > > Iteration 24 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 9.469 0.1804D+00 0.6259D-01 0.2643D-15 > 2 14.197 0.2279D+00 0.8801D-01 0.3690D-16 > 3 15.526 0.2945D+00 0.1638D+00 0.2103D-14 > 4 17.037 0.7958D+00 0.1510D+00 0.1836D-14 > 5 18.142 0.5197D+00 0.3084D+00 0.1157D-14 > > Iteration 25 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 9.300 0.1690D+00 0.5801D-01 0.1683D-15 > 2 13.954 0.2427D+00 0.9025D-01 0.4416D-15 > 3 15.087 0.4389D+00 0.1168D+00 0.2190D-14 > 4 16.531 0.5065D+00 0.1524D+00 0.4024D-14 > 5 16.915 0.1228D+01 0.1583D+00 0.5853D-15 > > Iteration 26 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 9.157 0.1434D+00 0.5605D-01 0.2779D-15 > 2 13.689 0.2653D+00 0.9704D-01 0.2079D-15 > 3 14.541 0.5460D+00 0.1365D+00 0.1841D-14 > 4 16.020 0.5102D+00 0.1104D+00 0.2430D-15 > 5 16.827 0.8807D-01 0.1288D+00 0.9820D-15 > > Iteration 27 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 9.009 0.1478D+00 0.5184D-01 0.1738D-15 > 2 13.382 0.3064D+00 0.1034D+00 0.2152D-15 > 3 14.077 0.4639D+00 0.1212D+00 0.3813D-15 > 4 15.635 0.3852D+00 0.1073D+00 0.9377D-15 > 5 16.728 0.9824D-01 0.1357D+00 0.4907D-15 > > Iteration 28 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.885 0.1239D+00 0.4827D-01 0.2990D-15 > 2 13.102 0.2809D+00 0.9126D-01 0.1949D-15 > 3 13.739 0.3380D+00 0.1035D+00 0.2771D-15 > 4 15.424 0.2114D+00 0.1005D+00 0.1105D-14 > 5 16.437 0.2918D+00 0.1086D+00 0.8009D-15 > > Iteration 29 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.784 0.1006D+00 0.4425D-01 0.3788D-15 > 2 12.842 0.2595D+00 0.9614D-01 0.1642D-15 > 3 13.369 0.3697D+00 0.1170D+00 0.3748D-15 > 4 15.285 0.1393D+00 0.8906D-01 0.1267D-14 > 5 16.202 0.2343D+00 0.1058D+00 0.5734D-15 > > Iteration 30 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.700 0.8458D-01 0.4003D-01 0.1244D-15 > 2 12.516 0.3256D+00 0.1121D+00 0.2074D-15 > 3 13.023 0.3464D+00 0.9898D-01 0.3499D-15 > 4 15.065 0.2198D+00 0.8373D-01 0.9685D-15 > 5 15.911 0.2914D+00 0.9542D-01 0.4598D-15 > > Iteration 31 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.623 0.7669D-01 0.3981D-01 0.4671D-15 > 2 12.074 0.4426D+00 0.1217D+00 0.2221D-15 > 3 12.819 0.2034D+00 0.6958D-01 0.5077D-15 > 4 14.893 0.1718D+00 0.8054D-01 0.2505D-15 > 5 15.708 0.2026D+00 0.8617D-01 0.6618D-15 > > Iteration 32 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.537 0.8639D-01 0.4424D-01 0.6245D-15 > 2 11.657 0.4174D+00 0.1060D+00 0.4117D-15 > 3 12.699 0.1202D+00 0.5856D-01 0.9181D-16 > 4 14.699 0.1935D+00 0.7711D-01 0.1276D-15 > 5 15.705 0.3579D-02 0.8655D-01 0.2064D-15 > > Iteration 33 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.434 0.1033D+00 0.4722D-01 0.3346D-15 > 2 11.308 0.3488D+00 0.1047D+00 0.2533D-15 > 3 12.600 0.9930D-01 0.5888D-01 0.2450D-15 > 4 14.537 0.1621D+00 0.6835D-01 0.9943D-15 > 5 15.699 0.5783D-02 0.8822D-01 0.3909D-15 > > Iteration 34 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.326 0.1079D+00 0.4611D-01 0.4557D-15 > 2 10.892 0.4153D+00 0.9863D-01 0.1602D-15 > 3 12.487 0.1126D+00 0.5909D-01 0.8445D-16 > 4 14.404 0.1332D+00 0.5602D-01 0.6875D-15 > 5 15.697 0.1765D-02 0.8820D-01 0.1964D-15 > > Iteration 35 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.209 0.1161D+00 0.4805D-01 0.3984D-15 > 2 10.548 0.3444D+00 0.8742D-01 0.3074D-15 > 3 12.367 0.1205D+00 0.5758D-01 0.1921D-15 > 4 14.305 0.9950D-01 0.6130D-01 0.2585D-15 > 5 15.694 0.2845D-02 0.8823D-01 0.1912D-15 > > Iteration 36 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.100 0.1093D+00 0.4334D-01 0.3018D-15 > 2 10.247 0.3011D+00 0.8538D-01 0.5615D-16 > 3 12.243 0.1233D+00 0.6204D-01 0.2553D-15 > 4 14.195 0.1095D+00 0.5655D-01 0.1988D-15 > 5 15.693 0.1774D-02 0.8715D-01 0.7086D-16 > > Iteration 37 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 8.019 0.8089D-01 0.3783D-01 0.1618D-15 > 2 10.004 0.2430D+00 0.7093D-01 0.2085D-15 > 3 12.113 0.1300D+00 0.6175D-01 0.5449D-16 > 4 14.096 0.9923D-01 0.6242D-01 0.9077D-16 > 5 15.692 0.9857D-03 0.8937D-01 0.2086D-15 > > Iteration 38 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.951 0.6868D-01 0.3410D-01 0.2082D-15 > 2 9.839 0.1653D+00 0.6014D-01 0.8128D-16 > 3 11.976 0.1370D+00 0.6292D-01 0.2670D-15 > 4 13.982 0.1134D+00 0.6555D-01 0.2442D-15 > 5 15.687 0.4626D-02 0.8713D-01 0.1573D-15 > > Iteration 39 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.899 0.5174D-01 0.2952D-01 0.4788D-15 > 2 9.693 0.1461D+00 0.5641D-01 0.5160D-16 > 3 11.856 0.1202D+00 0.5729D-01 0.1685D-15 > 4 13.843 0.1398D+00 0.7545D-01 0.1730D-15 > 5 15.685 0.2409D-02 0.8917D-01 0.8341D-16 > > Iteration 40 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.857 0.4177D-01 0.2752D-01 0.2430D-15 > 2 9.571 0.1220D+00 0.4744D-01 0.8147D-16 > 3 11.749 0.1072D+00 0.5216D-01 0.3036D-15 > 4 13.691 0.1512D+00 0.7636D-01 0.2365D-15 > 5 15.680 0.4194D-02 0.9043D-01 0.5225D-16 > > Iteration 41 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.821 0.3652D-01 0.2655D-01 0.4148D-15 > 2 9.482 0.8809D-01 0.4286D-01 0.1505D-15 > 3 11.655 0.9354D-01 0.5024D-01 0.1630D-15 > 4 13.526 0.1653D+00 0.7849D-01 0.1759D-15 > 5 15.669 0.1152D-01 0.9555D-01 0.2047D-15 > > Iteration 42 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.781 0.3944D-01 0.2818D-01 0.3825D-15 > 2 9.414 0.6826D-01 0.3859D-01 0.1148D-15 > 3 11.571 0.8394D-01 0.4629D-01 0.1275D-15 > 4 13.343 0.1826D+00 0.8618D-01 0.5922D-16 > 5 15.637 0.3150D-01 0.1004D+00 0.2236D-15 > > Iteration 43 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.742 0.3925D-01 0.2654D-01 0.2589D-15 > 2 9.355 0.5872D-01 0.3592D-01 0.5211D-16 > 3 11.489 0.8288D-01 0.4926D-01 0.7241D-16 > 4 13.090 0.2530D+00 0.1036D+00 0.1125D-15 > 5 15.552 0.8535D-01 0.1117D+00 0.2796D-15 > > Iteration 44 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.705 0.3654D-01 0.2636D-01 0.1542D-15 > 2 9.304 0.5167D-01 0.3320D-01 0.5375D-16 > 3 11.398 0.9023D-01 0.5088D-01 0.1059D-15 > 4 12.747 0.3434D+00 0.1108D+00 0.2661D-15 > 5 15.294 0.2579D+00 0.1137D+00 0.6636D-15 > > Iteration 45 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.672 0.3309D-01 0.2437D-01 0.2056D-15 > 2 9.259 0.4498D-01 0.3117D-01 0.7772D-16 > 3 11.298 0.1007D+00 0.5430D-01 0.1990D-15 > 4 12.392 0.3546D+00 0.1066D+00 0.1513D-15 > 5 15.086 0.2078D+00 0.9990D-01 0.6271D-15 > > Iteration 46 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.638 0.3469D-01 0.2565D-01 0.3833D-15 > 2 9.212 0.4699D-01 0.3245D-01 0.1088D-15 > 3 11.170 0.1276D+00 0.6427D-01 0.2104D-15 > 4 12.074 0.3185D+00 0.9597D-01 0.4943D-16 > 5 14.889 0.1977D+00 0.7480D-01 0.8159D-15 > > Iteration 47 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.606 0.3117D-01 0.2256D-01 0.2825D-15 > 2 9.163 0.4920D-01 0.3261D-01 0.1108D-15 > 3 11.017 0.1529D+00 0.6556D-01 0.1444D-15 > 4 11.804 0.2699D+00 0.8931D-01 0.2213D-15 > 5 14.791 0.9789D-01 0.6336D-01 0.3713D-15 > > Iteration 48 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.582 0.2434D-01 0.2115D-01 0.4381D-15 > 2 9.112 0.5101D-01 0.3455D-01 0.1129D-15 > 3 10.858 0.1590D+00 0.6715D-01 0.5508D-15 > 4 11.546 0.2584D+00 0.8905D-01 0.2067D-15 > 5 14.683 0.1078D+00 0.6554D-01 0.6094D-15 > > Iteration 49 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.560 0.2220D-01 0.1979D-01 0.3779D-15 > 2 9.058 0.5389D-01 0.3381D-01 0.1362D-15 > 3 10.697 0.1608D+00 0.6646D-01 0.4082D-15 > 4 11.299 0.2470D+00 0.8661D-01 0.1454D-15 > 5 14.566 0.1174D+00 0.6187D-01 0.4957D-15 > > Iteration 50 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.541 0.1915D-01 0.1869D-01 0.2805D-15 > 2 9.003 0.5457D-01 0.3443D-01 0.7488D-16 > 3 10.545 0.1524D+00 0.6458D-01 0.1065D-15 > 4 11.056 0.2431D+00 0.8585D-01 0.1521D-15 > 5 14.469 0.9674D-01 0.5817D-01 0.5991D-15 > > Iteration 51 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.523 0.1772D-01 0.1824D-01 0.3866D-15 > 2 8.941 0.6230D-01 0.3791D-01 0.7656D-16 > 3 10.376 0.1687D+00 0.7184D-01 0.1253D-15 > 4 10.830 0.2256D+00 0.7630D-01 0.4509D-15 > 5 14.376 0.9290D-01 0.6118D-01 0.5491D-15 > > Iteration 52 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.505 0.1753D-01 0.1875D-01 0.6188D-15 > 2 8.875 0.6565D-01 0.3538D-01 0.1020D-15 > 3 10.175 0.2017D+00 0.7456D-01 0.3661D-15 > 4 10.651 0.1790D+00 0.6843D-01 0.2433D-15 > 5 14.241 0.1347D+00 0.7217D-01 0.5666D-15 > > Iteration 53 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.487 0.1846D-01 0.1929D-01 0.4051D-15 > 2 8.823 0.5209D-01 0.3186D-01 0.2270D-15 > 3 9.971 0.2038D+00 0.7188D-01 0.9340D-16 > 4 10.495 0.1555D+00 0.6421D-01 0.5010D-16 > 5 14.062 0.1791D+00 0.8086D-01 0.5097D-15 > > Iteration 54 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.465 0.2217D-01 0.2115D-01 0.6585D-15 > 2 8.774 0.4892D-01 0.3324D-01 0.9152D-16 > 3 9.770 0.2005D+00 0.7435D-01 0.3902D-15 > 4 10.343 0.1524D+00 0.6467D-01 0.1356D-15 > 5 13.886 0.1766D+00 0.7455D-01 0.6111D-15 > > Iteration 55 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.440 0.2469D-01 0.2050D-01 0.1636D-15 > 2 8.722 0.5189D-01 0.3448D-01 0.1271D-15 > 3 9.585 0.1859D+00 0.6544D-01 0.4586D-15 > 4 10.197 0.1457D+00 0.6137D-01 0.1949D-15 > 5 13.689 0.1969D+00 0.8868D-01 0.5669D-15 > > Iteration 56 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.418 0.2174D-01 0.1943D-01 0.3527D-15 > 2 8.666 0.5641D-01 0.3520D-01 0.2244D-15 > 3 9.406 0.1783D+00 0.6906D-01 0.1831D-15 > 4 10.050 0.1476D+00 0.6321D-01 0.6249D-15 > 5 13.418 0.2704D+00 0.9422D-01 0.3519D-15 > > Iteration 57 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.399 0.1929D-01 0.1828D-01 0.4577D-15 > 2 8.603 0.6282D-01 0.3768D-01 0.2526D-15 > 3 9.220 0.1867D+00 0.7010D-01 0.1888D-15 > 4 9.900 0.1497D+00 0.5864D-01 0.4311D-15 > 5 13.153 0.2653D+00 0.8805D-01 0.3694D-15 > > Iteration 58 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.383 0.1612D-01 0.1763D-01 0.1105D-14 > 2 8.533 0.7029D-01 0.4089D-01 0.8973D-16 > 3 9.033 0.1866D+00 0.6824D-01 0.2443D-15 > 4 9.777 0.1226D+00 0.5170D-01 0.3734D-15 > 5 12.895 0.2578D+00 0.8223D-01 0.2425D-15 > > Iteration 59 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.367 0.1608D-01 0.1737D-01 0.4127D-15 > 2 8.446 0.8704D-01 0.4276D-01 0.1474D-15 > 3 8.863 0.1699D+00 0.6304D-01 0.2323D-15 > 4 9.684 0.9351D-01 0.4658D-01 0.3298D-15 > 5 12.657 0.2383D+00 0.8245D-01 0.5125D-15 > > Iteration 60 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.350 0.1664D-01 0.1739D-01 0.7312D-15 > 2 8.351 0.9505D-01 0.4706D-01 0.8572D-16 > 3 8.717 0.1463D+00 0.5769D-01 0.2621D-15 > 4 9.597 0.8659D-01 0.4605D-01 0.3183D-15 > 5 12.433 0.2235D+00 0.7661D-01 0.3109D-15 > > Iteration 61 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.334 0.1633D-01 0.1775D-01 0.4876D-15 > 2 8.235 0.1152D+00 0.4780D-01 0.2200D-15 > 3 8.595 0.1221D+00 0.5122D-01 0.3212D-15 > 4 9.507 0.8987D-01 0.4660D-01 0.2151D-15 > 5 12.249 0.1846D+00 0.7198D-01 0.2873D-15 > > Iteration 62 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.317 0.1713D-01 0.1858D-01 0.3832D-15 > 2 8.124 0.1111D+00 0.4646D-01 0.3487D-15 > 3 8.493 0.1018D+00 0.4986D-01 0.4219D-15 > 4 9.416 0.9130D-01 0.4629D-01 0.3568D-15 > 5 12.062 0.1872D+00 0.7366D-01 0.1815D-15 > > Iteration 63 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.295 0.2201D-01 0.2146D-01 0.2535D-15 > 2 8.016 0.1084D+00 0.5033D-01 0.3823D-15 > 3 8.379 0.1135D+00 0.5315D-01 0.4071D-15 > 4 9.325 0.9143D-01 0.4617D-01 0.2885D-15 > 5 11.876 0.1860D+00 0.7334D-01 0.1138D-15 > > Iteration 64 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.269 0.2565D-01 0.2209D-01 0.4623D-15 > 2 7.891 0.1247D+00 0.5137D-01 0.2697D-15 > 3 8.258 0.1214D+00 0.5061D-01 0.2420D-15 > 4 9.228 0.9665D-01 0.4784D-01 0.3100D-15 > 5 11.699 0.1767D+00 0.6806D-01 0.1477D-15 > > Iteration 65 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.242 0.2722D-01 0.2315D-01 0.9722D-15 > 2 7.768 0.1231D+00 0.5020D-01 0.1925D-15 > 3 8.149 0.1095D+00 0.4556D-01 0.2906D-15 > 4 9.132 0.9615D-01 0.4716D-01 0.2387D-15 > 5 11.545 0.1535D+00 0.6520D-01 0.1097D-15 > > Iteration 66 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.211 0.3105D-01 0.2535D-01 0.8598D-15 > 2 7.649 0.1196D+00 0.4806D-01 0.2986D-15 > 3 8.062 0.8626D-01 0.4009D-01 0.3950D-15 > 4 9.043 0.8857D-01 0.4314D-01 0.8279D-15 > 5 11.400 0.1454D+00 0.6450D-01 0.1662D-15 > > Iteration 67 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.171 0.3968D-01 0.3059D-01 0.3785D-15 > 2 7.536 0.1122D+00 0.4682D-01 0.1712D-15 > 3 7.988 0.7411D-01 0.3960D-01 0.2635D-15 > 4 8.965 0.7874D-01 0.4148D-01 0.1661D-15 > 5 11.243 0.1568D+00 0.6213D-01 0.2133D-15 > > Iteration 68 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.111 0.6052D-01 0.3736D-01 0.5562D-15 > 2 7.429 0.1077D+00 0.4513D-01 0.4942D-15 > 3 7.913 0.7508D-01 0.3864D-01 0.2225D-15 > 4 8.883 0.8144D-01 0.4149D-01 0.5061D-15 > 5 11.110 0.1335D+00 0.5834D-01 0.2124D-15 > > Iteration 69 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 7.025 0.8533D-01 0.4254D-01 0.4315D-15 > 2 7.339 0.8938D-01 0.3897D-01 0.3985D-15 > 3 7.841 0.7247D-01 0.3689D-01 0.4273D-15 > 4 8.809 0.7465D-01 0.3945D-01 0.2169D-15 > 5 10.989 0.1205D+00 0.5455D-01 0.7082D-16 > > Iteration 70 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.925 0.1006D+00 0.4253D-01 0.2130D-15 > 2 7.271 0.6852D-01 0.3182D-01 0.2935D-15 > 3 7.778 0.6257D-01 0.3379D-01 0.1007D-15 > 4 8.740 0.6831D-01 0.3865D-01 0.1934D-15 > 5 10.886 0.1032D+00 0.5173D-01 0.1679D-15 > > Iteration 71 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.823 0.1019D+00 0.4519D-01 0.4158D-15 > 2 7.222 0.4926D-01 0.2843D-01 0.3347D-15 > 3 7.727 0.5063D-01 0.3065D-01 0.2371D-15 > 4 8.674 0.6611D-01 0.3774D-01 0.2419D-15 > 5 10.788 0.9840D-01 0.4908D-01 0.7082D-16 > > Iteration 72 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.720 0.1034D+00 0.4363D-01 0.8342D-15 > 2 7.179 0.4227D-01 0.2761D-01 0.8589D-15 > 3 7.679 0.4867D-01 0.3188D-01 0.2362D-15 > 4 8.611 0.6341D-01 0.3753D-01 0.3339D-15 > 5 10.699 0.8911D-01 0.4757D-01 0.8353D-16 > > Iteration 73 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.618 0.1012D+00 0.4366D-01 0.5297D-15 > 2 7.136 0.4312D-01 0.2826D-01 0.7324D-15 > 3 7.629 0.5029D-01 0.3043D-01 0.2125D-15 > 4 8.552 0.5887D-01 0.3549D-01 0.4775D-15 > 5 10.610 0.8860D-01 0.4763D-01 0.1558D-15 > > Iteration 74 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.508 0.1100D+00 0.4520D-01 0.2192D-15 > 2 7.091 0.4552D-01 0.2917D-01 0.1140D-15 > 3 7.583 0.4579D-01 0.2929D-01 0.9251D-16 > 4 8.495 0.5678D-01 0.3463D-01 0.1649D-15 > 5 10.522 0.8815D-01 0.4553D-01 0.7992D-16 > > Iteration 75 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.389 0.1198D+00 0.4597D-01 0.4346D-15 > 2 7.044 0.4709D-01 0.2961D-01 0.4785D-15 > 3 7.545 0.3729D-01 0.2529D-01 0.1603D-15 > 4 8.441 0.5386D-01 0.3413D-01 0.4773D-15 > 5 10.443 0.7869D-01 0.4359D-01 0.1887D-15 > > Iteration 76 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.270 0.1182D+00 0.4510D-01 0.3475D-15 > 2 6.996 0.4799D-01 0.2853D-01 0.1229D-14 > 3 7.517 0.2873D-01 0.2263D-01 0.2249D-15 > 4 8.388 0.5349D-01 0.3379D-01 0.6515D-15 > 5 10.372 0.7091D-01 0.4242D-01 0.1294D-15 > > Iteration 77 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.162 0.1083D+00 0.4211D-01 0.7342D-16 > 2 6.951 0.4422D-01 0.2720D-01 0.1060D-14 > 3 7.492 0.2459D-01 0.2115D-01 0.6176D-16 > 4 8.334 0.5401D-01 0.3388D-01 0.5405D-15 > 5 10.301 0.7077D-01 0.4257D-01 0.2033D-15 > > Iteration 78 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 6.056 0.1057D+00 0.4199D-01 0.1425D-15 > 2 6.908 0.4359D-01 0.2786D-01 0.9710D-15 > 3 7.470 0.2184D-01 0.1996D-01 0.3308D-15 > 4 8.281 0.5232D-01 0.3210D-01 0.6719D-15 > 5 10.231 0.7001D-01 0.4002D-01 0.8494D-16 > > Iteration 79 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.940 0.1159D+00 0.4413D-01 0.2129D-15 > 2 6.861 0.4654D-01 0.2973D-01 0.1035D-14 > 3 7.451 0.1942D-01 0.1902D-01 0.1011D-15 > 4 8.235 0.4606D-01 0.3086D-01 0.1175D-15 > 5 10.168 0.6336D-01 0.3779D-01 0.1345D-15 > > Iteration 80 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.822 0.1180D+00 0.4402D-01 0.6687D-15 > 2 6.808 0.5329D-01 0.3014D-01 0.9040D-15 > 3 7.432 0.1922D-01 0.1883D-01 0.1168D-15 > 4 8.192 0.4357D-01 0.3049D-01 0.4683D-15 > 5 10.112 0.5623D-01 0.3650D-01 0.1919D-15 > > Iteration 81 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.703 0.1190D+00 0.4282D-01 0.1067D-14 > 2 6.756 0.5216D-01 0.2914D-01 0.7476D-15 > 3 7.413 0.1822D-01 0.1784D-01 0.1518D-15 > 4 8.149 0.4250D-01 0.2949D-01 0.2164D-15 > 5 10.059 0.5238D-01 0.3530D-01 0.3684D-16 > > Iteration 82 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.589 0.1140D+00 0.4078D-01 0.1036D-14 > 2 6.706 0.4970D-01 0.2808D-01 0.6142D-15 > 3 7.397 0.1668D-01 0.1747D-01 0.1244D-15 > 4 8.109 0.4052D-01 0.2948D-01 0.2016D-15 > 5 10.009 0.5024D-01 0.3544D-01 0.1156D-15 > > Iteration 83 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.474 0.1157D+00 0.4122D-01 0.8329D-15 > 2 6.659 0.4720D-01 0.2842D-01 0.1016D-14 > 3 7.382 0.1478D-01 0.1687D-01 0.1095D-15 > 4 8.070 0.3856D-01 0.2769D-01 0.1430D-15 > 5 9.957 0.5191D-01 0.3476D-01 0.2934D-16 > > Iteration 84 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.360 0.1134D+00 0.3883D-01 0.2345D-15 > 2 6.613 0.4613D-01 0.2843D-01 0.9663D-15 > 3 7.368 0.1406D-01 0.1669D-01 0.2013D-15 > 4 8.032 0.3813D-01 0.2793D-01 0.5326D-15 > 5 9.909 0.4822D-01 0.3435D-01 0.1236D-15 > > Iteration 85 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.256 0.1040D+00 0.3775D-01 0.2096D-15 > 2 6.569 0.4420D-01 0.2770D-01 0.1140D-14 > 3 7.354 0.1399D-01 0.1643D-01 0.3357D-15 > 4 7.995 0.3675D-01 0.2753D-01 0.9191D-16 > 5 9.865 0.4381D-01 0.3166D-01 0.1358D-15 > > Iteration 86 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.156 0.1004D+00 0.3835D-01 0.2612D-15 > 2 6.526 0.4307D-01 0.2589D-01 0.1169D-14 > 3 7.340 0.1417D-01 0.1653D-01 0.2784D-15 > 4 7.959 0.3605D-01 0.2869D-01 0.5824D-15 > 5 9.825 0.4043D-01 0.3152D-01 0.1250D-15 > > Iteration 87 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 5.048 0.1075D+00 0.3882D-01 0.4597D-15 > 2 6.485 0.4084D-01 0.2562D-01 0.5954D-15 > 3 7.326 0.1415D-01 0.1672D-01 0.3174D-15 > 4 7.920 0.3958D-01 0.2871D-01 0.5424D-15 > 5 9.784 0.4100D-01 0.3172D-01 0.2705D-15 > > Iteration 88 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.941 0.1073D+00 0.3654D-01 0.2183D-15 > 2 6.445 0.3970D-01 0.2580D-01 0.6473D-15 > 3 7.310 0.1514D-01 0.1727D-01 0.2024D-15 > 4 7.882 0.3784D-01 0.2772D-01 0.6019D-15 > 5 9.742 0.4223D-01 0.3203D-01 0.1110D-15 > > Iteration 89 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.832 0.1088D+00 0.3811D-01 0.3248D-15 > 2 6.404 0.4132D-01 0.2688D-01 0.5161D-15 > 3 7.295 0.1547D-01 0.1704D-01 0.5667D-15 > 4 7.842 0.3942D-01 0.2836D-01 0.6576D-15 > 5 9.697 0.4477D-01 0.3348D-01 0.2406D-15 > > Iteration 90 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.724 0.1078D+00 0.3606D-01 0.1111D-15 > 2 6.359 0.4516D-01 0.2721D-01 0.6914D-15 > 3 7.280 0.1460D-01 0.1685D-01 0.4466D-15 > 4 7.804 0.3830D-01 0.2677D-01 0.4022D-15 > 5 9.651 0.4589D-01 0.3268D-01 0.3635D-15 > > Iteration 91 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.622 0.1028D+00 0.3661D-01 0.1699D-15 > 2 6.312 0.4632D-01 0.2707D-01 0.5879D-15 > 3 7.266 0.1464D-01 0.1702D-01 0.4171D-15 > 4 7.771 0.3332D-01 0.2586D-01 0.3092D-15 > 5 9.605 0.4543D-01 0.3324D-01 0.3132D-15 > > Iteration 92 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.515 0.1063D+00 0.3506D-01 0.3743D-15 > 2 6.265 0.4764D-01 0.2813D-01 0.2196D-15 > 3 7.250 0.1535D-01 0.1741D-01 0.7533D-16 > 4 7.740 0.3084D-01 0.2529D-01 0.3540D-15 > 5 9.556 0.4909D-01 0.3429D-01 0.2918D-15 > > Iteration 93 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.417 0.9868D-01 0.3395D-01 0.1345D-15 > 2 6.217 0.4738D-01 0.2756D-01 0.2125D-15 > 3 7.235 0.1498D-01 0.1663D-01 0.2974D-15 > 4 7.709 0.3114D-01 0.2540D-01 0.1153D-15 > 5 9.506 0.5054D-01 0.3493D-01 0.3453D-15 > > Iteration 94 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.318 0.9844D-01 0.3465D-01 0.9431D-16 > 2 6.172 0.4507D-01 0.2684D-01 0.6885D-15 > 3 7.222 0.1331D-01 0.1600D-01 0.7975D-15 > 4 7.677 0.3182D-01 0.2479D-01 0.1951D-15 > 5 9.453 0.5256D-01 0.3514D-01 0.1230D-15 > > Iteration 95 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.221 0.9740D-01 0.3255D-01 0.3342D-15 > 2 6.127 0.4549D-01 0.2772D-01 0.4450D-15 > 3 7.209 0.1318D-01 0.1624D-01 0.8063D-15 > 4 7.645 0.3197D-01 0.2566D-01 0.3906D-15 > 5 9.398 0.5503D-01 0.3803D-01 0.2852D-15 > > Iteration 96 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.130 0.9065D-01 0.3163D-01 0.2845D-15 > 2 6.078 0.4822D-01 0.2767D-01 0.2987D-15 > 3 7.194 0.1445D-01 0.1721D-01 0.1002D-14 > 4 7.614 0.3138D-01 0.2474D-01 0.4248D-15 > 5 9.331 0.6703D-01 0.4230D-01 0.4065D-15 > > Iteration 97 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 4.046 0.8445D-01 0.2992D-01 0.6286D-15 > 2 6.032 0.4652D-01 0.2643D-01 0.7472D-15 > 3 7.178 0.1641D-01 0.1837D-01 0.1140D-14 > 4 7.582 0.3155D-01 0.2485D-01 0.2412D-15 > 5 9.248 0.8300D-01 0.4515D-01 0.2296D-15 > > Iteration 98 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.971 0.7448D-01 0.2770D-01 0.5308D-15 > 2 5.988 0.4361D-01 0.2582D-01 0.1022D-14 > 3 7.161 0.1734D-01 0.1798D-01 0.1315D-15 > 4 7.552 0.3046D-01 0.2397D-01 0.3157D-15 > 5 9.154 0.9402D-01 0.4729D-01 0.1818D-15 > > Iteration 99 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.904 0.6735D-01 0.2579D-01 0.2886D-15 > 2 5.947 0.4121D-01 0.2566D-01 0.1251D-14 > 3 7.145 0.1595D-01 0.1733D-01 0.4077D-15 > 4 7.522 0.2973D-01 0.2457D-01 0.4111D-15 > 5 9.044 0.1099D+00 0.5211D-01 0.7795D-15 > > Iteration 100 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.845 0.5885D-01 0.2431D-01 0.3513D-15 > 2 5.909 0.3848D-01 0.2456D-01 0.5841D-15 > 3 7.128 0.1630D-01 0.1827D-01 0.3640D-15 > 4 7.493 0.2852D-01 0.2360D-01 0.1765D-15 > 5 8.929 0.1157D+00 0.5153D-01 0.3676D-15 > > Iteration 101 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.790 0.5509D-01 0.2336D-01 0.5903D-15 > 2 5.873 0.3544D-01 0.2362D-01 0.7052D-15 > 3 7.111 0.1730D-01 0.1785D-01 0.7590D-15 > 4 7.465 0.2796D-01 0.2341D-01 0.6402D-16 > 5 8.814 0.1142D+00 0.5074D-01 0.6682D-15 > > Iteration 102 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.734 0.5606D-01 0.2377D-01 0.7424D-15 > 2 5.839 0.3440D-01 0.2311D-01 0.7461D-15 > 3 7.094 0.1714D-01 0.1815D-01 0.4061D-15 > 4 7.436 0.2911D-01 0.2308D-01 0.4087D-15 > 5 8.700 0.1149D+00 0.4907D-01 0.9228D-15 > > Iteration 103 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.678 0.5569D-01 0.2348D-01 0.4281D-15 > 2 5.802 0.3673D-01 0.2467D-01 0.5096D-15 > 3 7.077 0.1734D-01 0.1823D-01 0.7196D-15 > 4 7.408 0.2876D-01 0.2406D-01 0.4416D-15 > 5 8.588 0.1114D+00 0.4967D-01 0.5186D-15 > > Iteration 104 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.623 0.5503D-01 0.2269D-01 0.2852D-15 > 2 5.764 0.3843D-01 0.2372D-01 0.6636D-15 > 3 7.060 0.1711D-01 0.1773D-01 0.7946D-15 > 4 7.378 0.2932D-01 0.2343D-01 0.2144D-15 > 5 8.480 0.1077D+00 0.4680D-01 0.2898D-15 > > Iteration 105 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.568 0.5479D-01 0.2236D-01 0.2846D-15 > 2 5.724 0.3956D-01 0.2487D-01 0.8122D-15 > 3 7.043 0.1624D-01 0.1777D-01 0.1192D-14 > 4 7.349 0.2884D-01 0.2311D-01 0.3949D-15 > 5 8.386 0.9483D-01 0.4447D-01 0.5738D-15 > > Iteration 106 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.514 0.5405D-01 0.2257D-01 0.2615D-15 > 2 5.683 0.4148D-01 0.2471D-01 0.3869D-15 > 3 7.026 0.1731D-01 0.1865D-01 0.6181D-15 > 4 7.322 0.2771D-01 0.2228D-01 0.3528D-15 > 5 8.297 0.8849D-01 0.4223D-01 0.3631D-15 > > Iteration 107 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.461 0.5357D-01 0.2208D-01 0.3995D-15 > 2 5.642 0.4078D-01 0.2529D-01 0.3722D-15 > 3 7.009 0.1747D-01 0.1761D-01 0.7130D-15 > 4 7.296 0.2520D-01 0.2044D-01 0.4231D-15 > 5 8.220 0.7709D-01 0.3889D-01 0.5372D-15 > > Iteration 108 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.405 0.5530D-01 0.2200D-01 0.3148D-15 > 2 5.598 0.4340D-01 0.2538D-01 0.1022D-14 > 3 6.991 0.1749D-01 0.1839D-01 0.3181D-15 > 4 7.275 0.2143D-01 0.1975D-01 0.3176D-15 > 5 8.147 0.7296D-01 0.3849D-01 0.6191D-15 > > Iteration 109 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.347 0.5831D-01 0.2320D-01 0.4495D-15 > 2 5.553 0.4589D-01 0.2628D-01 0.1399D-14 > 3 6.972 0.1924D-01 0.1886D-01 0.4240D-15 > 4 7.255 0.2002D-01 0.1949D-01 0.3802D-15 > 5 8.077 0.6959D-01 0.3661D-01 0.5337D-15 > > Iteration 110 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.282 0.6525D-01 0.2377D-01 0.3505D-15 > 2 5.506 0.4628D-01 0.2601D-01 0.4277D-15 > 3 6.952 0.1998D-01 0.1957D-01 0.3423D-15 > 4 7.236 0.1944D-01 0.1885D-01 0.4974D-15 > 5 8.017 0.6095D-01 0.3466D-01 0.3952D-15 > > Iteration 111 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.215 0.6683D-01 0.2378D-01 0.3519D-15 > 2 5.458 0.4841D-01 0.2690D-01 0.4264D-15 > 3 6.931 0.2067D-01 0.1975D-01 0.3729D-15 > 4 7.216 0.1982D-01 0.1957D-01 0.2516D-15 > 5 7.960 0.5638D-01 0.3335D-01 0.4980D-15 > > Iteration 112 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.150 0.6500D-01 0.2293D-01 0.2475D-15 > 2 5.408 0.4986D-01 0.2621D-01 0.5799D-15 > 3 6.910 0.2142D-01 0.1988D-01 0.5808D-15 > 4 7.195 0.2101D-01 0.1921D-01 0.1852D-15 > 5 7.909 0.5110D-01 0.3108D-01 0.3910D-15 > > Iteration 113 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.088 0.6217D-01 0.2238D-01 0.1857D-15 > 2 5.360 0.4770D-01 0.2587D-01 0.5554D-15 > 3 6.889 0.2073D-01 0.1916D-01 0.4788D-15 > 4 7.176 0.1850D-01 0.1809D-01 0.2473D-15 > 5 7.865 0.4383D-01 0.2919D-01 0.1735D-15 > > Iteration 114 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 3.028 0.6023D-01 0.2090D-01 0.3798D-15 > 2 5.313 0.4736D-01 0.2519D-01 0.3702D-15 > 3 6.868 0.2053D-01 0.1885D-01 0.3674D-15 > 4 7.160 0.1662D-01 0.1764D-01 0.2107D-15 > 5 7.825 0.4049D-01 0.2731D-01 0.6289D-15 > > Iteration 115 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.973 0.5441D-01 0.2049D-01 0.3746D-15 > 2 5.269 0.4423D-01 0.2474D-01 0.4069D-15 > 3 6.850 0.1863D-01 0.1825D-01 0.6992D-15 > 4 7.144 0.1581D-01 0.1708D-01 0.2899D-15 > 5 7.792 0.3324D-01 0.2538D-01 0.2514D-15 > > Iteration 116 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.923 0.5021D-01 0.2003D-01 0.2190D-15 > 2 5.227 0.4170D-01 0.2305D-01 0.2898D-15 > 3 6.833 0.1728D-01 0.1757D-01 0.6849D-15 > 4 7.128 0.1543D-01 0.1727D-01 0.2916D-15 > 5 7.763 0.2883D-01 0.2346D-01 0.5433D-15 > > Iteration 117 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.873 0.4998D-01 0.2011D-01 0.4247D-15 > 2 5.190 0.3728D-01 0.2188D-01 0.5148D-15 > 3 6.816 0.1633D-01 0.1653D-01 0.8162D-15 > 4 7.113 0.1571D-01 0.1734D-01 0.3503D-15 > 5 7.737 0.2573D-01 0.2178D-01 0.5098D-15 > > Iteration 118 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.821 0.5193D-01 0.1987D-01 0.5217D-15 > 2 5.154 0.3548D-01 0.2154D-01 0.7629D-15 > 3 6.801 0.1501D-01 0.1571D-01 0.1088D-14 > 4 7.097 0.1568D-01 0.1698D-01 0.1393D-15 > 5 7.714 0.2305D-01 0.2050D-01 0.5902D-15 > > Iteration 119 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.769 0.5261D-01 0.1985D-01 0.4133D-15 > 2 5.119 0.3485D-01 0.2178D-01 0.1230D-14 > 3 6.787 0.1404D-01 0.1568D-01 0.8115D-15 > 4 7.081 0.1594D-01 0.1720D-01 0.4372D-15 > 5 7.693 0.2060D-01 0.1954D-01 0.9161D-15 > > Iteration 120 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.714 0.5422D-01 0.1984D-01 0.2212D-15 > 2 5.084 0.3556D-01 0.2226D-01 0.6963D-15 > 3 6.773 0.1378D-01 0.1531D-01 0.7921D-15 > 4 7.064 0.1682D-01 0.1765D-01 0.4011D-15 > 5 7.675 0.1856D-01 0.1871D-01 0.6691D-15 > > Iteration 121 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.659 0.5515D-01 0.1986D-01 0.3911D-15 > 2 5.047 0.3667D-01 0.2159D-01 0.1472D-14 > 3 6.760 0.1356D-01 0.1531D-01 0.5427D-15 > 4 7.046 0.1820D-01 0.1821D-01 0.1008D-14 > 5 7.657 0.1776D-01 0.1832D-01 0.9397D-16 > > Iteration 122 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.605 0.5409D-01 0.1952D-01 0.3976D-15 > 2 5.014 0.3295D-01 0.2056D-01 0.1802D-14 > 3 6.747 0.1240D-01 0.1453D-01 0.1971D-15 > 4 7.029 0.1703D-01 0.1687D-01 0.6224D-15 > 5 7.641 0.1557D-01 0.1695D-01 0.2071D-15 > > Iteration 123 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.553 0.5250D-01 0.1924D-01 0.4378D-15 > 2 4.985 0.2938D-01 0.1891D-01 0.6366D-15 > 3 6.736 0.1151D-01 0.1368D-01 0.9418D-15 > 4 7.013 0.1631D-01 0.1710D-01 0.2398D-15 > 5 7.628 0.1369D-01 0.1544D-01 0.4515D-15 > > Iteration 124 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.504 0.4890D-01 0.1747D-01 0.3493D-15 > 2 4.958 0.2716D-01 0.1847D-01 0.5485D-15 > 3 6.726 0.1040D-01 0.1294D-01 0.8465D-15 > 4 6.998 0.1499D-01 0.1586D-01 0.6641D-15 > 5 7.616 0.1174D-01 0.1443D-01 0.1747D-15 > > Iteration 125 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.461 0.4234D-01 0.1639D-01 0.3935D-15 > 2 4.933 0.2484D-01 0.1757D-01 0.7813D-15 > 3 6.717 0.8901D-02 0.1217D-01 0.9146D-15 > 4 6.984 0.1375D-01 0.1592D-01 0.3438D-15 > 5 7.606 0.9646D-02 0.1337D-01 0.1943D-15 > > Iteration 126 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.422 0.3897D-01 0.1630D-01 0.2332D-15 > 2 4.910 0.2316D-01 0.1717D-01 0.2328D-15 > 3 6.709 0.7635D-02 0.1096D-01 0.5351D-15 > 4 6.970 0.1372D-01 0.1605D-01 0.1484D-15 > 5 7.598 0.8539D-02 0.1248D-01 0.1833D-15 > > Iteration 127 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.382 0.4069D-01 0.1649D-01 0.3051D-15 > 2 4.889 0.2110D-01 0.1637D-01 0.9292D-15 > 3 6.702 0.6666D-02 0.1075D-01 0.1308D-14 > 4 6.956 0.1461D-01 0.1684D-01 0.5074D-15 > 5 7.590 0.7555D-02 0.1207D-01 0.4239D-15 > > Iteration 128 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.340 0.4166D-01 0.1670D-01 0.1946D-15 > 2 4.869 0.1953D-01 0.1649D-01 0.6759D-15 > 3 6.696 0.6459D-02 0.1087D-01 0.3381D-15 > 4 6.940 0.1602D-01 0.1695D-01 0.2857D-15 > 5 7.583 0.7419D-02 0.1261D-01 0.4316D-15 > > Iteration 129 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.297 0.4298D-01 0.1623D-01 0.3465D-15 > 2 4.848 0.2054D-01 0.1684D-01 0.5158D-15 > 3 6.690 0.6218D-02 0.1048D-01 0.4527D-15 > 4 6.924 0.1560D-01 0.1661D-01 0.3737D-15 > 5 7.575 0.7383D-02 0.1206D-01 0.1378D-15 > > Iteration 130 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.256 0.4081D-01 0.1553D-01 0.2617D-15 > 2 4.827 0.2175D-01 0.1721D-01 0.3984D-15 > 3 6.684 0.5921D-02 0.1019D-01 0.4708D-15 > 4 6.910 0.1443D-01 0.1574D-01 0.4830D-15 > 5 7.569 0.6887D-02 0.1173D-01 0.4375D-15 > > Iteration 131 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.217 0.3923D-01 0.1525D-01 0.8096D-15 > 2 4.805 0.2205D-01 0.1699D-01 0.8683D-15 > 3 6.678 0.6205D-02 0.1046D-01 0.1177D-15 > 4 6.896 0.1314D-01 0.1559D-01 0.4474D-15 > 5 7.562 0.6939D-02 0.1162D-01 0.8595D-15 > > Iteration 132 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.177 0.3957D-01 0.1504D-01 0.2642D-15 > 2 4.783 0.2149D-01 0.1641D-01 0.1076D-14 > 3 6.671 0.6423D-02 0.1044D-01 0.1106D-15 > 4 6.883 0.1326D-01 0.1580D-01 0.2978D-15 > 5 7.555 0.6881D-02 0.1151D-01 0.3892D-15 > > Iteration 133 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.141 0.3613D-01 0.1395D-01 0.4913D-15 > 2 4.764 0.1946D-01 0.1558D-01 0.3901D-15 > 3 6.665 0.5972D-02 0.1028D-01 0.4130D-15 > 4 6.869 0.1395D-01 0.1595D-01 0.3929D-15 > 5 7.548 0.6436D-02 0.1125D-01 0.4042D-15 > > Iteration 134 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.108 0.3342D-01 0.1352D-01 0.5054D-15 > 2 4.745 0.1834D-01 0.1504D-01 0.6594D-15 > 3 6.659 0.6054D-02 0.1023D-01 0.3519D-15 > 4 6.856 0.1282D-01 0.1489D-01 0.5657D-15 > 5 7.542 0.6204D-02 0.1094D-01 0.2950D-15 > > Iteration 135 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.077 0.3095D-01 0.1269D-01 0.1659D-15 > 2 4.727 0.1788D-01 0.1492D-01 0.7698D-15 > 3 6.653 0.5803D-02 0.9675D-02 0.7717D-15 > 4 6.844 0.1277D-01 0.1571D-01 0.3770D-15 > 5 7.536 0.5988D-02 0.1054D-01 0.4792D-15 > > Iteration 136 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.047 0.3038D-01 0.1287D-01 0.4189D-15 > 2 4.711 0.1630D-01 0.1442D-01 0.5497D-15 > 3 6.648 0.5047D-02 0.9172D-02 0.8163D-15 > 4 6.830 0.1381D-01 0.1579D-01 0.7964D-16 > 5 7.531 0.5179D-02 0.9806D-02 0.6236D-15 > > Iteration 137 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 2.017 0.2923D-01 0.1221D-01 0.2629D-15 > 2 4.694 0.1745D-01 0.1548D-01 0.8929D-15 > 3 6.643 0.5047D-02 0.9612D-02 0.4965D-15 > 4 6.815 0.1472D-01 0.1652D-01 0.4061D-15 > 5 7.526 0.4997D-02 0.1015D-01 0.1990D-15 > > Iteration 138 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.990 0.2714D-01 0.1160D-01 0.3331D-15 > 2 4.675 0.1880D-01 0.1574D-01 0.7233D-15 > 3 6.638 0.5338D-02 0.9695D-02 0.3457D-15 > 4 6.800 0.1536D-01 0.1630D-01 0.5211D-15 > 5 7.521 0.5228D-02 0.1030D-01 0.3656D-15 > > Iteration 139 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.965 0.2502D-01 0.1143D-01 0.4496D-15 > 2 4.656 0.1894D-01 0.1553D-01 0.7052D-16 > 3 6.633 0.5257D-02 0.9531D-02 0.4774D-15 > 4 6.785 0.1490D-01 0.1600D-01 0.5004D-15 > 5 7.516 0.5135D-02 0.1012D-01 0.3492D-15 > > Iteration 140 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.942 0.2288D-01 0.1085D-01 0.6005D-15 > 2 4.638 0.1800D-01 0.1524D-01 0.1338D-14 > 3 6.628 0.4918D-02 0.9223D-02 0.1894D-15 > 4 6.770 0.1473D-01 0.1595D-01 0.3044D-15 > 5 7.511 0.4959D-02 0.1008D-01 0.4216D-15 > > Iteration 141 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.920 0.2187D-01 0.1057D-01 0.3061D-15 > 2 4.620 0.1774D-01 0.1529D-01 0.9231D-15 > 3 6.623 0.4730D-02 0.9062D-02 0.5311D-15 > 4 6.756 0.1417D-01 0.1580D-01 0.2892D-15 > 5 7.506 0.4981D-02 0.1014D-01 0.5657D-15 > > Iteration 142 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.900 0.2076D-01 0.1022D-01 0.4382D-15 > 2 4.602 0.1810D-01 0.1511D-01 0.1270D-14 > 3 6.619 0.4454D-02 0.8606D-02 0.6837D-15 > 4 6.742 0.1400D-01 0.1595D-01 0.7123D-15 > 5 7.501 0.5109D-02 0.1004D-01 0.4765D-15 > > Iteration 143 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.880 0.1951D-01 0.9999D-02 0.3569D-15 > 2 4.585 0.1740D-01 0.1489D-01 0.1845D-14 > 3 6.614 0.4205D-02 0.8758D-02 0.2035D-15 > 4 6.728 0.1444D-01 0.1605D-01 0.6809D-15 > 5 7.495 0.5072D-02 0.9952D-02 0.1439D-15 > > Iteration 144 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.861 0.1891D-01 0.9735D-02 0.6272D-15 > 2 4.567 0.1760D-01 0.1502D-01 0.7655D-15 > 3 6.610 0.4305D-02 0.8540D-02 0.4797D-15 > 4 6.713 0.1429D-01 0.1557D-01 0.8191D-15 > 5 7.490 0.4993D-02 0.9768D-02 0.4144D-15 > > Iteration 145 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.843 0.1846D-01 0.9663D-02 0.4485D-15 > 2 4.549 0.1824D-01 0.1534D-01 0.6835D-15 > 3 6.606 0.4414D-02 0.8878D-02 0.3667D-15 > 4 6.700 0.1324D-01 0.1519D-01 0.7159D-15 > 5 7.485 0.4951D-02 0.9830D-02 0.4659D-15 > > Iteration 146 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.824 0.1882D-01 0.9755D-02 0.5647D-15 > 2 4.531 0.1815D-01 0.1501D-01 0.6764D-15 > 3 6.601 0.4592D-02 0.8999D-02 0.6662D-15 > 4 6.687 0.1345D-01 0.1582D-01 0.3230D-15 > 5 7.481 0.4918D-02 0.9875D-02 0.3483D-15 > > Iteration 147 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.805 0.1851D-01 0.9394D-02 0.7122D-15 > 2 4.513 0.1800D-01 0.1485D-01 0.7701D-15 > 3 6.596 0.4804D-02 0.9157D-02 0.7044D-15 > 4 6.672 0.1448D-01 0.1617D-01 0.3607D-15 > 5 7.475 0.5076D-02 0.1002D-01 0.1623D-15 > > Iteration 148 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.788 0.1713D-01 0.8978D-02 0.2529D-15 > 2 4.495 0.1774D-01 0.1458D-01 0.1238D-14 > 3 6.591 0.4779D-02 0.8964D-02 0.2114D-15 > 4 6.657 0.1519D-01 0.1653D-01 0.2896D-15 > 5 7.470 0.5191D-02 0.9885D-02 0.8335D-15 > > Iteration 149 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.773 0.1550D-01 0.8685D-02 0.2132D-15 > 2 4.479 0.1641D-01 0.1426D-01 0.8248D-15 > 3 6.587 0.4682D-02 0.8979D-02 0.7833D-15 > 4 6.641 0.1605D-01 0.1646D-01 0.3675D-15 > 5 7.465 0.5101D-02 0.9985D-02 0.7033D-15 > > Iteration 150 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.757 0.1565D-01 0.8915D-02 0.1361D-15 > 2 4.462 0.1665D-01 0.1457D-01 0.1844D-14 > 3 6.582 0.4644D-02 0.9042D-02 0.1243D-14 > 4 6.625 0.1552D-01 0.1650D-01 0.4918D-15 > 5 7.460 0.5176D-02 0.1012D-01 0.3455D-15 > > Iteration 151 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.741 0.1615D-01 0.9055D-02 0.3765D-15 > 2 4.444 0.1758D-01 0.1445D-01 0.1015D-15 > 3 6.578 0.4441D-02 0.8851D-02 0.9325D-15 > 4 6.609 0.1678D-01 0.1737D-01 0.2414D-15 > 5 7.455 0.5252D-02 0.1014D-01 0.2817D-15 > > Iteration 152 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.725 0.1571D-01 0.8770D-02 0.1470D-15 > 2 4.428 0.1655D-01 0.1442D-01 0.9027D-15 > 3 6.573 0.4315D-02 0.8982D-02 0.7050D-15 > 4 6.591 0.1736D-01 0.1769D-01 0.2684D-15 > 5 7.449 0.5359D-02 0.1055D-01 0.5986D-15 > > Iteration 153 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.709 0.1586D-01 0.8767D-02 0.3189D-15 > 2 4.412 0.1615D-01 0.1412D-01 0.6177D-15 > 3 6.568 0.4928D-02 0.1094D-01 0.8639D-15 > 4 6.574 0.1732D-01 0.1678D-01 0.2838D-15 > 5 7.444 0.5438D-02 0.1057D-01 0.3592D-15 > > Iteration 154 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.694 0.1571D-01 0.8752D-02 0.2562D-15 > 2 4.396 0.1611D-01 0.1430D-01 0.3990D-15 > 3 6.553 0.1502D-01 0.1838D-01 0.4921D-15 > 4 6.565 0.8768D-02 0.9438D-02 0.4153D-15 > 5 7.438 0.5663D-02 0.1077D-01 0.9666D-15 > > Iteration 155 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.679 0.1494D-01 0.8196D-02 0.3309D-15 > 2 4.379 0.1644D-01 0.1355D-01 0.6977D-15 > 3 6.534 0.1898D-01 0.1799D-01 0.4115D-15 > 4 6.560 0.4671D-02 0.8306D-02 0.2749D-15 > 5 7.433 0.5787D-02 0.1010D-01 0.2934D-15 > > Iteration 156 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.664 0.1440D-01 0.8057D-02 0.2568D-15 > 2 4.363 0.1581D-01 0.1352D-01 0.1122D-14 > 3 6.516 0.1835D-01 0.1814D-01 0.2020D-15 > 4 6.556 0.3931D-02 0.7989D-02 0.3090D-15 > 5 7.427 0.5319D-02 0.9965D-02 0.3504D-15 > > Iteration 157 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.651 0.1361D-01 0.7752D-02 0.4886D-15 > 2 4.348 0.1550D-01 0.1322D-01 0.6833D-15 > 3 6.496 0.2001D-01 0.1868D-01 0.1718D-15 > 4 6.553 0.3605D-02 0.7748D-02 0.8066D-15 > 5 7.422 0.5235D-02 0.1006D-01 0.5847D-15 > > Iteration 158 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.637 0.1341D-01 0.7961D-02 0.4945D-15 > 2 4.333 0.1476D-01 0.1330D-01 0.6712D-15 > 3 6.475 0.2098D-01 0.1925D-01 0.5036D-15 > 4 6.550 0.3363D-02 0.7716D-02 0.7293D-15 > 5 7.417 0.5201D-02 0.1013D-01 0.3588D-15 > > Iteration 159 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.624 0.1320D-01 0.7647D-02 0.4703D-15 > 2 4.319 0.1454D-01 0.1301D-01 0.9858D-15 > 3 6.455 0.2013D-01 0.1855D-01 0.5077D-15 > 4 6.546 0.3303D-02 0.7462D-02 0.7917D-15 > 5 7.412 0.5145D-02 0.9874D-02 0.7825D-15 > > Iteration 160 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.611 0.1304D-01 0.7562D-02 0.4462D-15 > 2 4.304 0.1434D-01 0.1254D-01 0.4156D-15 > 3 6.435 0.2009D-01 0.1850D-01 0.4146D-15 > 4 6.543 0.3135D-02 0.7185D-02 0.4169D-15 > 5 7.406 0.5145D-02 0.9712D-02 0.4431D-15 > > Iteration 161 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.599 0.1239D-01 0.7167D-02 0.3558D-15 > 2 4.291 0.1340D-01 0.1220D-01 0.9859D-15 > 3 6.416 0.1914D-01 0.1744D-01 0.4063D-15 > 4 6.540 0.2986D-02 0.7095D-02 0.6505D-15 > 5 7.401 0.4999D-02 0.9706D-02 0.4413D-15 > > Iteration 162 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.586 0.1240D-01 0.7337D-02 0.3996D-15 > 2 4.277 0.1338D-01 0.1273D-01 0.6609D-15 > 3 6.398 0.1774D-01 0.1758D-01 0.2691D-15 > 4 6.537 0.2862D-02 0.7174D-02 0.5778D-15 > 5 7.397 0.4953D-02 0.1006D-01 0.6223D-15 > > Iteration 163 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.574 0.1242D-01 0.7237D-02 0.2999D-15 > 2 4.263 0.1398D-01 0.1275D-01 0.5331D-15 > 3 6.380 0.1817D-01 0.1751D-01 0.2528D-15 > 4 6.534 0.2954D-02 0.7207D-02 0.2227D-15 > 5 7.391 0.5567D-02 0.1032D-01 0.1086D-15 > > Iteration 164 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.562 0.1216D-01 0.7303D-02 0.4669D-15 > 2 4.250 0.1334D-01 0.1205D-01 0.5108D-15 > 3 6.362 0.1796D-01 0.1697D-01 0.3460D-15 > 4 6.531 0.2940D-02 0.7008D-02 0.5017D-15 > 5 7.385 0.5571D-02 0.9988D-02 0.4585D-15 > > Iteration 165 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.550 0.1210D-01 0.7050D-02 0.4851D-15 > 2 4.238 0.1238D-01 0.1163D-01 0.7718D-15 > 3 6.345 0.1731D-01 0.1679D-01 0.4696D-15 > 4 6.529 0.2802D-02 0.6914D-02 0.8297D-15 > 5 7.380 0.5323D-02 0.1008D-01 0.3705D-15 > > Iteration 166 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.538 0.1199D-01 0.6941D-02 0.2786D-15 > 2 4.226 0.1148D-01 0.1116D-01 0.7153D-15 > 3 6.327 0.1711D-01 0.1673D-01 0.5686D-15 > 4 6.526 0.2735D-02 0.6675D-02 0.4915D-15 > 5 7.375 0.5353D-02 0.9737D-02 0.2828D-15 > > Iteration 167 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.527 0.1086D-01 0.6573D-02 0.3059D-15 > 2 4.217 0.9731D-02 0.1029D-01 0.7781D-15 > 3 6.312 0.1578D-01 0.1577D-01 0.4504D-15 > 4 6.523 0.2552D-02 0.6590D-02 0.4617D-15 > 5 7.370 0.5160D-02 0.9806D-02 0.3232D-15 > > Iteration 168 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.517 0.9361D-02 0.5928D-02 0.3030D-15 > 2 4.207 0.9455D-02 0.1059D-01 0.2117D-15 > 3 6.297 0.1473D-01 0.1585D-01 0.3518D-15 > 4 6.521 0.2438D-02 0.6326D-02 0.2894D-15 > 5 7.364 0.5272D-02 0.9961D-02 0.5271D-15 > > Iteration 169 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.510 0.7841D-02 0.5644D-02 0.3479D-15 > 2 4.198 0.9403D-02 0.1021D-01 0.4683D-15 > 3 6.282 0.1492D-01 0.1612D-01 0.3857D-15 > 4 6.519 0.2256D-02 0.6102D-02 0.1895D-15 > 5 7.359 0.5360D-02 0.9956D-02 0.6843D-15 > > Iteration 170 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.502 0.7396D-02 0.5609D-02 0.4261D-15 > 2 4.189 0.8435D-02 0.9879D-02 0.8142D-15 > 3 6.266 0.1573D-01 0.1609D-01 0.6342D-16 > 4 6.516 0.2089D-02 0.6072D-02 0.2858D-15 > 5 7.354 0.5177D-02 0.9951D-02 0.9146D-15 > > Iteration 171 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.495 0.7443D-02 0.5508D-02 0.7466D-15 > 2 4.181 0.7989D-02 0.9140D-02 0.8619D-15 > 3 6.251 0.1537D-01 0.1593D-01 0.2902D-15 > 4 6.514 0.2032D-02 0.5831D-02 0.3644D-15 > 5 7.349 0.5084D-02 0.9516D-02 0.6701D-15 > > Iteration 172 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.488 0.6778D-02 0.5058D-02 0.5597D-15 > 2 4.174 0.7211D-02 0.8918D-02 0.1137D-14 > 3 6.235 0.1566D-01 0.1627D-01 0.1961D-15 > 4 6.512 0.2024D-02 0.5978D-02 0.6008D-15 > 5 7.344 0.5141D-02 0.9916D-02 0.8328D-15 > > Iteration 173 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.482 0.5949D-02 0.5032D-02 0.2714D-15 > 2 4.168 0.6405D-02 0.8497D-02 0.7521D-15 > 3 6.220 0.1489D-01 0.1542D-01 0.4754D-15 > 4 6.510 0.2020D-02 0.5838D-02 0.3745D-15 > 5 7.338 0.5153D-02 0.9887D-02 0.6047D-15 > > Iteration 174 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.476 0.5780D-02 0.4857D-02 0.4204D-15 > 2 4.161 0.6186D-02 0.8254D-02 0.1005D-14 > 3 6.206 0.1396D-01 0.1517D-01 0.5581D-15 > 4 6.508 0.2011D-02 0.5895D-02 0.2762D-15 > 5 7.333 0.5312D-02 0.1018D-01 0.2677D-15 > > Iteration 175 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.471 0.5202D-02 0.4569D-02 0.3494D-15 > 2 4.156 0.5600D-02 0.7709D-02 0.7164D-15 > 3 6.193 0.1329D-01 0.1466D-01 0.6002D-15 > 4 6.506 0.1965D-02 0.5675D-02 0.3535D-15 > 5 7.327 0.5608D-02 0.1013D-01 0.3396D-15 > > Iteration 176 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.466 0.4708D-02 0.4358D-02 0.4598D-15 > 2 4.150 0.5344D-02 0.7792D-02 0.8884D-15 > 3 6.180 0.1263D-01 0.1418D-01 0.6405D-15 > 4 6.505 0.1811D-02 0.5355D-02 0.9334D-15 > 5 7.322 0.5541D-02 0.9955D-02 0.3134D-15 > > Iteration 177 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.462 0.4344D-02 0.4193D-02 0.2001D-15 > 2 4.145 0.5337D-02 0.7552D-02 0.7533D-15 > 3 6.168 0.1246D-01 0.1441D-01 0.5582D-15 > 4 6.503 0.1710D-02 0.5321D-02 0.2115D-15 > 5 7.316 0.5589D-02 0.1007D-01 0.4218D-15 > > Iteration 178 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.458 0.3948D-02 0.3994D-02 0.4460D-15 > 2 4.140 0.5055D-02 0.7472D-02 0.8470D-15 > 3 6.155 0.1249D-01 0.1407D-01 0.2139D-15 > 4 6.501 0.1664D-02 0.5114D-02 0.3513D-15 > 5 7.311 0.5494D-02 0.9560D-02 0.5474D-15 > > Iteration 179 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.454 0.3630D-02 0.3884D-02 0.4371D-15 > 2 4.135 0.4941D-02 0.7490D-02 0.1182D-14 > 3 6.143 0.1220D-01 0.1422D-01 0.4914D-15 > 4 6.500 0.1547D-02 0.4992D-02 0.3005D-15 > 5 7.306 0.5211D-02 0.9448D-02 0.6444D-15 > > Iteration 180 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.451 0.3411D-02 0.3694D-02 0.6621D-15 > 2 4.130 0.4835D-02 0.7300D-02 0.8009D-15 > 3 6.131 0.1213D-01 0.1377D-01 0.1724D-15 > 4 6.498 0.1417D-02 0.4798D-02 0.3975D-15 > 5 7.300 0.5210D-02 0.9676D-02 0.2332D-15 > > Iteration 181 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.448 0.3230D-02 0.3650D-02 0.3317D-15 > 2 4.126 0.4537D-02 0.6913D-02 0.3802D-15 > 3 6.119 0.1166D-01 0.1347D-01 0.5585D-15 > 4 6.497 0.1387D-02 0.4841D-02 0.8580D-15 > 5 7.295 0.5325D-02 0.9656D-02 0.3202D-15 > > Iteration 182 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.445 0.3010D-02 0.3453D-02 0.2258D-15 > 2 4.121 0.4327D-02 0.6849D-02 0.9630D-15 > 3 6.108 0.1155D-01 0.1380D-01 0.5057D-16 > 4 6.495 0.1446D-02 0.4871D-02 0.5313D-15 > 5 7.289 0.5615D-02 0.9962D-02 0.2327D-15 > > Iteration 183 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.442 0.2821D-02 0.3443D-02 0.5199D-15 > 2 4.117 0.4069D-02 0.6622D-02 0.7246D-15 > 3 6.096 0.1192D-01 0.1396D-01 0.2156D-15 > 4 6.494 0.1448D-02 0.4877D-02 0.4516D-15 > 5 7.284 0.5629D-02 0.9808D-02 0.2839D-15 > > Iteration 184 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.439 0.2639D-02 0.3205D-02 0.7721D-15 > 2 4.113 0.4043D-02 0.6914D-02 0.1137D-14 > 3 6.084 0.1159D-01 0.1370D-01 0.5641D-16 > 4 6.493 0.1446D-02 0.4950D-02 0.8485D-15 > 5 7.278 0.5492D-02 0.1004D-01 0.2930D-15 > > Iteration 185 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.437 0.2508D-02 0.3261D-02 0.6852D-15 > 2 4.109 0.4078D-02 0.6840D-02 0.9788D-15 > 3 6.074 0.1038D-01 0.1275D-01 0.4389D-15 > 4 6.491 0.1475D-02 0.4997D-02 0.2518D-15 > 5 7.273 0.5404D-02 0.9747D-02 0.7256D-15 > > Iteration 186 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.434 0.2443D-02 0.3070D-02 0.2186D-15 > 2 4.105 0.4206D-02 0.6939D-02 0.4526D-15 > 3 6.064 0.9639D-02 0.1240D-01 0.3103D-15 > 4 6.490 0.1467D-02 0.4931D-02 0.4229D-15 > 5 7.268 0.5383D-02 0.9939D-02 0.3673D-15 > > Iteration 187 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.432 0.2314D-02 0.3055D-02 0.8206D-16 > 2 4.101 0.4250D-02 0.6705D-02 0.1245D-14 > 3 6.055 0.9461D-02 0.1220D-01 0.2179D-15 > 4 6.488 0.1491D-02 0.4927D-02 0.6027D-15 > 5 7.262 0.5657D-02 0.1004D-01 0.2351D-15 > > Iteration 188 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.430 0.2265D-02 0.2969D-02 0.3395D-15 > 2 4.097 0.3999D-02 0.6648D-02 0.9408D-15 > 3 6.046 0.9199D-02 0.1211D-01 0.4436D-15 > 4 6.487 0.1451D-02 0.4945D-02 0.2411D-15 > 5 7.256 0.5598D-02 0.1008D-01 0.7730D-15 > > Iteration 189 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.428 0.2135D-02 0.2936D-02 0.3175D-15 > 2 4.093 0.3821D-02 0.6562D-02 0.1627D-14 > 3 6.036 0.9319D-02 0.1187D-01 0.1108D-15 > 4 6.485 0.1416D-02 0.5020D-02 0.4768D-15 > 5 7.251 0.5453D-02 0.1007D-01 0.4057D-15 > > Iteration 190 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.426 0.2023D-02 0.2790D-02 0.8502D-15 > 2 4.089 0.3690D-02 0.6311D-02 0.2446D-15 > 3 6.028 0.8787D-02 0.1169D-01 0.2684D-15 > 4 6.484 0.1436D-02 0.4915D-02 0.5013D-15 > 5 7.245 0.5415D-02 0.9904D-02 0.3358D-15 > > Iteration 191 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.424 0.1871D-02 0.2728D-02 0.7709D-15 > 2 4.086 0.3423D-02 0.6201D-02 0.7733D-15 > 3 6.019 0.8457D-02 0.1165D-01 0.3233D-15 > 4 6.482 0.1380D-02 0.4858D-02 0.6174D-15 > 5 7.240 0.5244D-02 0.9784D-02 0.4241D-15 > > Iteration 192 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.422 0.1835D-02 0.2696D-02 0.1877D-15 > 2 4.082 0.3416D-02 0.6228D-02 0.1153D-14 > 3 6.011 0.8287D-02 0.1123D-01 0.6468D-15 > 4 6.481 0.1309D-02 0.4647D-02 0.4738D-15 > 5 7.235 0.5076D-02 0.9605D-02 0.7481D-15 > > Iteration 193 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.420 0.1671D-02 0.2402D-02 0.5185D-15 > 2 4.079 0.3155D-02 0.5814D-02 0.8057D-15 > 3 6.004 0.7276D-02 0.1058D-01 0.2753D-15 > 4 6.480 0.1254D-02 0.4579D-02 0.3723D-15 > 5 7.230 0.5043D-02 0.9547D-02 0.5579D-15 > > Iteration 194 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.419 0.1388D-02 0.2262D-02 0.6998D-15 > 2 4.076 0.2815D-02 0.5588D-02 0.5665D-15 > 3 5.997 0.6606D-02 0.9854D-02 0.5775D-15 > 4 6.479 0.1234D-02 0.4657D-02 0.7434D-15 > 5 7.225 0.5063D-02 0.9809D-02 0.3929D-15 > > Iteration 195 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.418 0.1253D-02 0.2202D-02 0.2041D-15 > 2 4.074 0.2606D-02 0.5385D-02 0.7287D-15 > 3 5.991 0.5975D-02 0.9705D-02 0.3175D-15 > 4 6.477 0.1275D-02 0.4630D-02 0.7685D-15 > 5 7.220 0.5312D-02 0.9806D-02 0.2805D-15 > > Iteration 196 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.416 0.1213D-02 0.2167D-02 0.9156D-15 > 2 4.072 0.2374D-02 0.5124D-02 0.8074D-15 > 3 5.985 0.5626D-02 0.9518D-02 0.3017D-15 > 4 6.476 0.1197D-02 0.4479D-02 0.5637D-15 > 5 7.215 0.5107D-02 0.9718D-02 0.4806D-15 > > Iteration 197 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.415 0.1155D-02 0.2103D-02 0.5471D-15 > 2 4.069 0.2262D-02 0.5015D-02 0.4681D-15 > 3 5.980 0.5682D-02 0.9669D-02 0.9333D-15 > 4 6.475 0.1208D-02 0.4509D-02 0.2119D-15 > 5 7.209 0.5355D-02 0.9989D-02 0.4255D-15 > > Iteration 198 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.414 0.1155D-02 0.2145D-02 0.2105D-15 > 2 4.067 0.2187D-02 0.5024D-02 0.3899D-15 > 3 5.974 0.5886D-02 0.9373D-02 0.5540D-15 > 4 6.474 0.1157D-02 0.4428D-02 0.6761D-15 > 5 7.204 0.5501D-02 0.1002D-01 0.3464D-15 > > Iteration 199 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.413 0.1154D-02 0.2096D-02 0.5109D-15 > 2 4.065 0.2121D-02 0.4996D-02 0.6877D-15 > 3 5.969 0.5244D-02 0.8864D-02 0.1704D-15 > 4 6.473 0.1133D-02 0.4482D-02 0.7639D-15 > 5 7.198 0.5324D-02 0.9939D-02 0.3672D-15 > > Iteration 200 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.412 0.1108D-02 0.2064D-02 0.1892D-15 > 2 4.063 0.2071D-02 0.4848D-02 0.1381D-14 > 3 5.964 0.4933D-02 0.8647D-02 0.3507D-15 > 4 6.471 0.1157D-02 0.4424D-02 0.9291D-15 > 5 7.193 0.5378D-02 0.9854D-02 0.2009D-15 > > Iteration 201 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.411 0.1044D-02 0.1987D-02 0.3638D-15 > 2 4.061 0.2055D-02 0.4907D-02 0.5510D-15 > 3 5.959 0.4724D-02 0.8635D-02 0.5155D-15 > 4 6.470 0.1119D-02 0.4508D-02 0.5492D-15 > 5 7.188 0.5170D-02 0.9891D-02 0.4980D-15 > > Iteration 202 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.410 0.9760D-03 0.1959D-02 0.3681D-15 > 2 4.059 0.2051D-02 0.4785D-02 0.6751D-15 > 3 5.954 0.4570D-02 0.8441D-02 0.6288D-15 > 4 6.469 0.1176D-02 0.4538D-02 0.7580D-15 > 5 7.182 0.5392D-02 0.1004D-01 0.2933D-15 > > Iteration 203 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.409 0.9388D-03 0.1890D-02 0.9800D-15 > 2 4.057 0.1964D-02 0.4624D-02 0.2319D-15 > 3 5.950 0.4403D-02 0.8227D-02 0.3435D-15 > 4 6.468 0.1193D-02 0.4544D-02 0.6102D-15 > 5 7.177 0.5489D-02 0.1006D-01 0.9821D-15 > > Iteration 204 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.408 0.8960D-03 0.1811D-02 0.8888D-15 > 2 4.055 0.1793D-02 0.4393D-02 0.7395D-15 > 3 5.946 0.4066D-02 0.7874D-02 0.5144D-15 > 4 6.467 0.1196D-02 0.4526D-02 0.4742D-15 > 5 7.172 0.5472D-02 0.1034D-01 0.1024D-14 > > Iteration 205 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.407 0.7868D-03 0.1702D-02 0.1116D-14 > 2 4.053 0.1608D-02 0.4286D-02 0.1389D-14 > 3 5.942 0.3810D-02 0.7800D-02 0.4581D-15 > 4 6.466 0.1229D-02 0.4603D-02 0.5243D-15 > 5 7.166 0.5763D-02 0.1052D-01 0.3679D-15 > > Iteration 206 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.406 0.7594D-03 0.1726D-02 0.4756D-15 > 2 4.052 0.1600D-02 0.4283D-02 0.9312D-15 > 3 5.938 0.3758D-02 0.7787D-02 0.6801D-15 > 4 6.464 0.1205D-02 0.4547D-02 0.8237D-15 > 5 7.160 0.5858D-02 0.1069D-01 0.2318D-15 > > Iteration 207 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.406 0.7532D-03 0.1682D-02 0.5195D-15 > 2 4.050 0.1606D-02 0.4322D-02 0.7293D-15 > 3 5.935 0.3721D-02 0.7452D-02 0.4556D-15 > 4 6.463 0.1175D-02 0.4490D-02 0.1016D-14 > 5 7.154 0.5956D-02 0.1039D-01 0.5326D-15 > > Iteration 208 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.405 0.7101D-03 0.1643D-02 0.4274D-15 > 2 4.049 0.1619D-02 0.4298D-02 0.1181D-14 > 3 5.931 0.3564D-02 0.7400D-02 0.5106D-15 > 4 6.462 0.1218D-02 0.4625D-02 0.7703D-15 > 5 7.148 0.6079D-02 0.1070D-01 0.3452D-15 > > Iteration 209 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.404 0.6819D-03 0.1560D-02 0.6440D-16 > 2 4.047 0.1648D-02 0.4172D-02 0.1492D-14 > 3 5.928 0.3338D-02 0.7219D-02 0.5523D-15 > 4 6.461 0.1209D-02 0.4592D-02 0.6361D-15 > 5 7.142 0.5958D-02 0.1069D-01 0.4617D-15 > > Iteration 210 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.404 0.6588D-03 0.1579D-02 0.6003D-15 > 2 4.045 0.1566D-02 0.4143D-02 0.6546D-15 > 3 5.924 0.3246D-02 0.7094D-02 0.3678D-15 > 4 6.459 0.1272D-02 0.4809D-02 0.3754D-15 > 5 7.136 0.6186D-02 0.1101D-01 0.9369D-16 > > Iteration 211 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.403 0.6186D-03 0.1460D-02 0.5562D-15 > 2 4.044 0.1435D-02 0.3939D-02 0.6585D-15 > 3 5.921 0.3047D-02 0.6889D-02 0.2101D-15 > 4 6.458 0.1353D-02 0.4815D-02 0.2400D-15 > 5 7.129 0.6511D-02 0.1105D-01 0.7815D-15 > > Iteration 212 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.402 0.5281D-03 0.1432D-02 0.1976D-15 > 2 4.043 0.1197D-02 0.3614D-02 0.4850D-15 > 3 5.918 0.3002D-02 0.6723D-02 0.3899D-15 > 4 6.457 0.1385D-02 0.5081D-02 0.4057D-15 > 5 7.122 0.6957D-02 0.1176D-01 0.9443D-15 > > Iteration 213 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.402 0.4994D-03 0.1380D-02 0.2776D-15 > 2 4.042 0.1120D-02 0.3537D-02 0.6668D-15 > 3 5.916 0.2859D-02 0.6552D-02 0.8606D-15 > 4 6.455 0.1400D-02 0.4866D-02 0.4304D-15 > 5 7.115 0.7254D-02 0.1149D-01 0.4497D-15 > > Iteration 214 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.402 0.4572D-03 0.1325D-02 0.4452D-15 > 2 4.041 0.1059D-02 0.3344D-02 0.9140D-15 > 3 5.913 0.2673D-02 0.6587D-02 0.8642D-15 > 4 6.454 0.1336D-02 0.4798D-02 0.1568D-15 > 5 7.108 0.7307D-02 0.1179D-01 0.4528D-15 > > Iteration 215 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.401 0.4282D-03 0.1287D-02 0.3234D-15 > 2 4.040 0.9624D-03 0.3202D-02 0.6914D-15 > 3 5.910 0.2715D-02 0.6516D-02 0.4191D-15 > 4 6.453 0.1339D-02 0.4749D-02 0.3796D-15 > 5 7.100 0.7669D-02 0.1172D-01 0.1045D-14 > > Iteration 216 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.401 0.4101D-03 0.1212D-02 0.4914D-15 > 2 4.039 0.8987D-03 0.3098D-02 0.8883D-15 > 3 5.907 0.2742D-02 0.6450D-02 0.1261D-15 > 4 6.451 0.1386D-02 0.4899D-02 0.4901D-15 > 5 7.092 0.8031D-02 0.1226D-01 0.1186D-14 > > Iteration 217 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.400 0.3581D-03 0.1166D-02 0.3724D-15 > 2 4.038 0.8358D-03 0.3092D-02 0.6649D-15 > 3 5.905 0.2736D-02 0.6609D-02 0.4708D-15 > 4 6.450 0.1434D-02 0.4943D-02 0.7018D-15 > 5 7.084 0.8450D-02 0.1246D-01 0.1151D-14 > > Iteration 218 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.400 0.3388D-03 0.1162D-02 0.2122D-15 > 2 4.037 0.8284D-03 0.3037D-02 0.1364D-14 > 3 5.902 0.2847D-02 0.6605D-02 0.8051D-15 > 4 6.448 0.1490D-02 0.5101D-02 0.1077D-15 > 5 7.075 0.8959D-02 0.1282D-01 0.2899D-15 > > Iteration 219 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.400 0.3273D-03 0.1118D-02 0.3793D-15 > 2 4.036 0.7695D-03 0.2898D-02 0.1187D-14 > 3 5.899 0.2613D-02 0.6177D-02 0.5872D-15 > 4 6.447 0.1452D-02 0.4963D-02 0.8998D-15 > 5 7.066 0.8715D-02 0.1239D-01 0.7230D-15 > > Iteration 220 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.399 0.2915D-03 0.1032D-02 0.3227D-15 > 2 4.036 0.7342D-03 0.2770D-02 0.8470D-15 > 3 5.897 0.2580D-02 0.6454D-02 0.2649D-15 > 4 6.445 0.1538D-02 0.5319D-02 0.1779D-15 > 5 7.057 0.9076D-02 0.1341D-01 0.5077D-15 > > Iteration 221 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.399 0.2541D-03 0.9588D-03 0.6726D-15 > 2 4.035 0.6778D-03 0.2683D-02 0.3728D-15 > 3 5.894 0.2706D-02 0.6572D-02 0.3245D-15 > 4 6.444 0.1702D-02 0.5422D-02 0.5808D-15 > 5 7.047 0.1004D-01 0.1386D-01 0.4682D-15 > > Iteration 222 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.399 0.2236D-03 0.9092D-03 0.5275D-15 > 2 4.034 0.6131D-03 0.2597D-02 0.9697D-15 > 3 5.891 0.2778D-02 0.6514D-02 0.1376D-15 > 4 6.442 0.1774D-02 0.5483D-02 0.3500D-15 > 5 7.036 0.1088D-01 0.1404D-01 0.1063D-14 > > Iteration 223 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.399 0.2087D-03 0.8899D-03 0.2224D-15 > 2 4.034 0.5956D-03 0.2544D-02 0.8365D-15 > 3 5.888 0.2857D-02 0.6615D-02 0.1152D-15 > 4 6.440 0.1809D-02 0.5596D-02 0.2486D-15 > 5 7.025 0.1134D-01 0.1450D-01 0.6376D-15 > > Iteration 224 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.398 0.2021D-03 0.8823D-03 0.3729D-15 > 2 4.033 0.5752D-03 0.2499D-02 0.1335D-14 > 3 5.885 0.2845D-02 0.6582D-02 0.2739D-15 > 4 6.438 0.1821D-02 0.5770D-02 0.2521D-15 > 5 7.013 0.1171D-01 0.1492D-01 0.5107D-15 > > Iteration 225 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.398 0.1885D-03 0.8393D-03 0.4507D-15 > 2 4.033 0.5070D-03 0.2254D-02 0.7649D-15 > 3 5.883 0.2873D-02 0.6765D-02 0.4442D-15 > 4 6.436 0.1989D-02 0.6007D-02 0.2553D-15 > 5 7.000 0.1256D-01 0.1549D-01 0.5451D-15 > > Iteration 226 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.398 0.1876D-03 0.8474D-03 0.4964D-15 > 2 4.032 0.4694D-03 0.2252D-02 0.4131D-15 > 3 5.879 0.3125D-02 0.7102D-02 0.7172D-15 > 4 6.434 0.2262D-02 0.6404D-02 0.3744D-15 > 5 6.986 0.1393D-01 0.1638D-01 0.3394D-15 > > Iteration 227 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.398 0.1859D-03 0.8289D-03 0.3735D-15 > 2 4.032 0.4632D-03 0.2257D-02 0.5233D-15 > 3 5.876 0.3538D-02 0.7426D-02 0.2672D-15 > 4 6.431 0.2558D-02 0.6681D-02 0.3618D-15 > 5 6.971 0.1556D-01 0.1698D-01 0.7478D-15 > > Iteration 228 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.398 0.1640D-03 0.7564D-03 0.4985D-15 > 2 4.031 0.4423D-03 0.2199D-02 0.5907D-15 > 3 5.872 0.3638D-02 0.7595D-02 0.4385D-15 > 4 6.429 0.2813D-02 0.7259D-02 0.4498D-15 > 5 6.954 0.1671D-01 0.1807D-01 0.4936D-15 > > Iteration 229 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.398 0.1412D-03 0.7145D-03 0.6891D-15 > 2 4.031 0.4250D-03 0.2118D-02 0.8445D-15 > 3 5.869 0.3799D-02 0.7764D-02 0.2837D-15 > 4 6.425 0.3242D-02 0.7605D-02 0.5218D-15 > 5 6.936 0.1847D-01 0.1851D-01 0.5619D-15 > > Iteration 230 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.1262D-03 0.6807D-03 0.2436D-15 > 2 4.030 0.3960D-03 0.2039D-02 0.6882D-15 > 3 5.864 0.4112D-02 0.8213D-02 0.5226D-15 > 4 6.422 0.3717D-02 0.8244D-02 0.5893D-15 > 5 6.915 0.2027D-01 0.1969D-01 0.2747D-15 > > Iteration 231 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.1181D-03 0.6499D-03 0.5201D-15 > 2 4.030 0.3725D-03 0.1972D-02 0.7059D-15 > 3 5.860 0.4434D-02 0.8531D-02 0.8095D-15 > 4 6.417 0.4282D-02 0.8808D-02 0.1987D-15 > 5 6.893 0.2202D-01 0.2034D-01 0.4020D-15 > > Iteration 232 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.1053D-03 0.6120D-03 0.6880D-15 > 2 4.030 0.3565D-03 0.1967D-02 0.8291D-15 > 3 5.855 0.4933D-02 0.8915D-02 0.4989D-15 > 4 6.413 0.4876D-02 0.9348D-02 0.5425D-15 > 5 6.870 0.2352D-01 0.2086D-01 0.6090D-15 > > Iteration 233 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.9326D-04 0.5973D-03 0.5916D-15 > 2 4.029 0.3517D-03 0.1990D-02 0.9413D-15 > 3 5.850 0.5374D-02 0.9271D-02 0.2247D-15 > 4 6.407 0.5533D-02 0.9956D-02 0.9241D-15 > 5 6.845 0.2485D-01 0.2120D-01 0.7834D-16 > > Iteration 234 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.9158D-04 0.6078D-03 0.4028D-15 > 2 4.029 0.3531D-03 0.1993D-02 0.2889D-15 > 3 5.844 0.6077D-02 0.9943D-02 0.1399D-15 > 4 6.401 0.6444D-02 0.1090D-01 0.2613D-15 > 5 6.818 0.2651D-01 0.2201D-01 0.4527D-15 > > Iteration 235 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.9234D-04 0.6052D-03 0.3066D-15 > 2 4.029 0.3574D-03 0.1989D-02 0.6918D-15 > 3 5.837 0.6856D-02 0.1069D-01 0.6858D-15 > 4 6.393 0.7827D-02 0.1222D-01 0.6580D-15 > 5 6.790 0.2813D-01 0.2293D-01 0.5558D-15 > > Iteration 236 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.9291D-04 0.6165D-03 0.3057D-15 > 2 4.028 0.3687D-03 0.2107D-02 0.6295D-15 > 3 5.829 0.7607D-02 0.1132D-01 0.2871D-15 > 4 6.383 0.9410D-02 0.1320D-01 0.2748D-15 > 5 6.761 0.2911D-01 0.2293D-01 0.7748D-15 > > Iteration 237 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.1004D-03 0.6229D-03 0.5173D-15 > 2 4.028 0.3972D-03 0.2108D-02 0.8836D-15 > 3 5.821 0.8458D-02 0.1179D-01 0.5606D-15 > 4 6.372 0.1111D-01 0.1437D-01 0.2880D-15 > 5 6.732 0.2900D-01 0.2270D-01 0.1025D-14 > > Iteration 238 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.1009D-03 0.6141D-03 0.4273D-15 > 2 4.027 0.4079D-03 0.2123D-02 0.1167D-14 > 3 5.811 0.9687D-02 0.1279D-01 0.1462D-15 > 4 6.358 0.1388D-01 0.1634D-01 0.2371D-15 > 5 6.702 0.2976D-01 0.2321D-01 0.8668D-15 > > Iteration 239 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.397 0.9518D-04 0.5978D-03 0.2149D-15 > 2 4.027 0.4094D-03 0.2116D-02 0.3980D-15 > 3 5.800 0.1123D-01 0.1344D-01 0.5629D-15 > 4 6.341 0.1700D-01 0.1733D-01 0.3484D-15 > 5 6.673 0.2932D-01 0.2199D-01 0.1280D-14 > > Iteration 240 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.8900D-04 0.5653D-03 0.2906D-15 > 2 4.027 0.4071D-03 0.2072D-02 0.1177D-14 > 3 5.788 0.1201D-01 0.1364D-01 0.2192D-15 > 4 6.323 0.1836D-01 0.1756D-01 0.3439D-15 > 5 6.648 0.2534D-01 0.1995D-01 0.9354D-15 > > Iteration 241 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.8094D-04 0.5464D-03 0.1019D-14 > 2 4.026 0.3857D-03 0.2059D-02 0.1136D-14 > 3 5.776 0.1219D-01 0.1393D-01 0.2207D-15 > 4 6.305 0.1817D-01 0.1751D-01 0.1550D-15 > 5 6.627 0.2041D-01 0.1810D-01 0.1086D-14 > > Iteration 242 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.7910D-04 0.5511D-03 0.7880D-15 > 2 4.026 0.3745D-03 0.2030D-02 0.3550D-15 > 3 5.762 0.1342D-01 0.1450D-01 0.2920D-15 > 4 6.286 0.1913D-01 0.1790D-01 0.1610D-15 > 5 6.610 0.1782D-01 0.1684D-01 0.8164D-15 > > Iteration 243 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.8064D-04 0.5677D-03 0.4540D-15 > 2 4.025 0.3739D-03 0.2091D-02 0.9327D-15 > 3 5.747 0.1509D-01 0.1586D-01 0.5253D-15 > 4 6.265 0.2049D-01 0.1896D-01 0.3409D-15 > 5 6.594 0.1588D-01 0.1624D-01 0.3868D-15 > > Iteration 244 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.8104D-04 0.5368D-03 0.4920D-15 > 2 4.025 0.4018D-03 0.2084D-02 0.8855D-15 > 3 5.730 0.1740D-01 0.1686D-01 0.7560D-15 > 4 6.243 0.2177D-01 0.1930D-01 0.2047D-15 > 5 6.580 0.1409D-01 0.1522D-01 0.6495D-15 > > Iteration 245 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.7805D-04 0.5398D-03 0.3546D-15 > 2 4.025 0.4162D-03 0.2106D-02 0.3430D-15 > 3 5.710 0.1993D-01 0.1749D-01 0.7446D-15 > 4 6.221 0.2228D-01 0.1874D-01 0.2474D-15 > 5 6.567 0.1232D-01 0.1377D-01 0.9383D-15 > > Iteration 246 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.7192D-04 0.5162D-03 0.1738D-15 > 2 4.024 0.3924D-03 0.2048D-02 0.5802D-15 > 3 5.690 0.2017D-01 0.1735D-01 0.1430D-15 > 4 6.201 0.2025D-01 0.1770D-01 0.2820D-15 > 5 6.557 0.9751D-02 0.1220D-01 0.8190D-15 > > Iteration 247 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.7032D-04 0.5324D-03 0.5909D-15 > 2 4.024 0.3838D-03 0.2110D-02 0.1268D-14 > 3 5.670 0.1934D-01 0.1739D-01 0.5318D-15 > 4 6.183 0.1742D-01 0.1658D-01 0.4883D-15 > 5 6.550 0.7476D-02 0.1092D-01 0.5505D-15 > > Iteration 248 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.7060D-04 0.5002D-03 0.6966D-15 > 2 4.023 0.3876D-03 0.1991D-02 0.1296D-14 > 3 5.651 0.1919D-01 0.1661D-01 0.4887D-15 > 4 6.168 0.1509D-01 0.1482D-01 0.1593D-15 > 5 6.544 0.6003D-02 0.9523D-02 0.7899D-15 > > Iteration 249 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.6501D-04 0.4915D-03 0.7219D-15 > 2 4.023 0.3679D-03 0.1995D-02 0.4426D-15 > 3 5.632 0.1863D-01 0.1691D-01 0.2993D-15 > 4 6.155 0.1292D-01 0.1439D-01 0.8264D-15 > 5 6.539 0.4904D-02 0.9008D-02 0.3853D-15 > > Iteration 250 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.6627D-04 0.5030D-03 0.5014D-15 > 2 4.023 0.3895D-03 0.2078D-02 0.4730D-15 > 3 5.612 0.1988D-01 0.1757D-01 0.8610D-15 > 4 6.143 0.1238D-01 0.1419D-01 0.4677D-15 > 5 6.535 0.4468D-02 0.8660D-02 0.5256D-15 > > Iteration 251 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.6412D-04 0.4831D-03 0.5585D-15 > 2 4.022 0.3827D-03 0.1950D-02 0.6759D-15 > 3 5.593 0.1995D-01 0.1665D-01 0.1228D-14 > 4 6.132 0.1138D-01 0.1293D-01 0.1609D-15 > 5 6.531 0.3891D-02 0.7690D-02 0.9731D-15 > > Iteration 252 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.6278D-04 0.4832D-03 0.4124D-15 > 2 4.022 0.3476D-03 0.1903D-02 0.1137D-14 > 3 5.574 0.1882D-01 0.1649D-01 0.6698D-15 > 4 6.122 0.9958D-02 0.1228D-01 0.7006D-15 > 5 6.527 0.3263D-02 0.7190D-02 0.9252D-15 > > Iteration 253 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.5763D-04 0.4441D-03 0.4631D-15 > 2 4.022 0.3221D-03 0.1812D-02 0.1427D-14 > 3 5.556 0.1778D-01 0.1604D-01 0.2960D-15 > 4 6.113 0.8655D-02 0.1158D-01 0.4817D-15 > 5 6.525 0.2769D-02 0.6715D-02 0.9820D-15 > > Iteration 254 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.396 0.4973D-04 0.4193D-03 0.5795D-15 > 2 4.021 0.2944D-03 0.1746D-02 0.1170D-14 > 3 5.539 0.1653D-01 0.1539D-01 0.8241D-15 > 4 6.105 0.7643D-02 0.1092D-01 0.4086D-15 > 5 6.522 0.2368D-02 0.6170D-02 0.7743D-15 > > Iteration 255 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.4329D-04 0.3896D-03 0.7215D-15 > 2 4.021 0.2608D-03 0.1627D-02 0.3696D-15 > 3 5.525 0.1452D-01 0.1420D-01 0.9726D-15 > 4 6.099 0.6535D-02 0.9895D-02 0.3095D-15 > 5 6.520 0.1940D-02 0.5577D-02 0.6350D-15 > > Iteration 256 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.3862D-04 0.3776D-03 0.2625D-15 > 2 4.021 0.2387D-03 0.1603D-02 0.5165D-15 > 3 5.511 0.1342D-01 0.1403D-01 0.6282D-15 > 4 6.093 0.5771D-02 0.9458D-02 0.6071D-15 > 5 6.519 0.1702D-02 0.5292D-02 0.7561D-15 > > Iteration 257 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.3644D-04 0.3679D-03 0.3673D-15 > 2 4.021 0.2242D-03 0.1529D-02 0.2194D-14 > 3 5.499 0.1290D-01 0.1380D-01 0.3823D-15 > 4 6.088 0.5178D-02 0.9079D-02 0.9495D-15 > 5 6.517 0.1519D-02 0.5059D-02 0.9918D-15 > > Iteration 258 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.3631D-04 0.3663D-03 0.4641D-15 > 2 4.020 0.2209D-03 0.1561D-02 0.1865D-14 > 3 5.486 0.1293D-01 0.1387D-01 0.6683D-15 > 4 6.083 0.4933D-02 0.8984D-02 0.1987D-15 > 5 6.516 0.1423D-02 0.4942D-02 0.7767D-15 > > Iteration 259 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.3500D-04 0.3567D-03 0.7388D-15 > 2 4.020 0.2155D-03 0.1495D-02 0.2794D-15 > 3 5.473 0.1293D-01 0.1362D-01 0.8607D-15 > 4 6.078 0.4773D-02 0.8642D-02 0.4415D-15 > 5 6.514 0.1352D-02 0.4733D-02 0.2367D-15 > > Iteration 260 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.3334D-04 0.3444D-03 0.1005D-14 > 2 4.020 0.2030D-03 0.1501D-02 0.3673D-15 > 3 5.461 0.1207D-01 0.1344D-01 0.1564D-14 > 4 6.074 0.4250D-02 0.8321D-02 0.6596D-15 > 5 6.513 0.1189D-02 0.4549D-02 0.8266D-15 > > Iteration 261 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.3043D-04 0.3294D-03 0.7375D-15 > 2 4.020 0.2051D-03 0.1480D-02 0.5570D-15 > 3 5.449 0.1178D-01 0.1332D-01 0.3317D-15 > 4 6.070 0.3943D-02 0.8083D-02 0.7025D-15 > 5 6.512 0.1121D-02 0.4442D-02 0.9898D-15 > > Iteration 262 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.2757D-04 0.3197D-03 0.2663D-15 > 2 4.020 0.1999D-03 0.1473D-02 0.7747D-15 > 3 5.437 0.1211D-01 0.1319D-01 0.5665D-15 > 4 6.066 0.4006D-02 0.7939D-02 0.6246D-15 > 5 6.511 0.1139D-02 0.4376D-02 0.7424D-15 > > Iteration 263 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.2681D-04 0.3067D-03 0.1509D-15 > 2 4.019 0.1972D-03 0.1424D-02 0.6909D-15 > 3 5.425 0.1173D-01 0.1290D-01 0.5524D-15 > 4 6.062 0.3668D-02 0.7455D-02 0.4225D-15 > 5 6.510 0.1055D-02 0.4191D-02 0.2913D-15 > > Iteration 264 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.2455D-04 0.2991D-03 0.6472D-15 > 2 4.019 0.1766D-03 0.1370D-02 0.8360D-15 > 3 5.414 0.1067D-01 0.1260D-01 0.2980D-15 > 4 6.059 0.3131D-02 0.7116D-02 0.3662D-15 > 5 6.509 0.9275D-03 0.4036D-02 0.4199D-15 > > Iteration 265 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.2355D-04 0.2922D-03 0.2398D-15 > 2 4.019 0.1706D-03 0.1364D-02 0.5422D-15 > 3 5.404 0.1068D-01 0.1260D-01 0.7546D-15 > 4 6.056 0.2948D-02 0.6921D-02 0.2345D-15 > 5 6.508 0.8946D-03 0.3953D-02 0.5660D-15 > > Iteration 266 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.2254D-04 0.2806D-03 0.3777D-15 > 2 4.019 0.1758D-03 0.1353D-02 0.8376D-15 > 3 5.393 0.1105D-01 0.1262D-01 0.9637D-15 > 4 6.053 0.2881D-02 0.6792D-02 0.6065D-15 > 5 6.507 0.8831D-03 0.3900D-02 0.2948D-15 > > Iteration 267 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.2080D-04 0.2746D-03 0.4134D-15 > 2 4.019 0.1703D-03 0.1363D-02 0.8558D-15 > 3 5.381 0.1115D-01 0.1291D-01 0.3765D-15 > 4 6.051 0.2795D-02 0.6803D-02 0.3790D-15 > 5 6.506 0.8817D-03 0.3985D-02 0.3626D-15 > > Iteration 268 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1988D-04 0.2697D-03 0.1978D-15 > 2 4.019 0.1719D-03 0.1371D-02 0.6110D-15 > 3 5.370 0.1160D-01 0.1331D-01 0.6625D-15 > 4 6.048 0.2772D-02 0.6841D-02 0.3389D-15 > 5 6.505 0.9052D-03 0.4070D-02 0.6034D-15 > > Iteration 269 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1939D-04 0.2618D-03 0.2545D-15 > 2 4.018 0.1726D-03 0.1371D-02 0.2121D-15 > 3 5.358 0.1189D-01 0.1322D-01 0.6946D-15 > 4 6.045 0.2760D-02 0.6698D-02 0.1937D-15 > 5 6.505 0.9157D-03 0.4007D-02 0.7459D-15 > > Iteration 270 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1722D-04 0.2387D-03 0.3015D-15 > 2 4.018 0.1698D-03 0.1343D-02 0.5086D-15 > 3 5.347 0.1137D-01 0.1261D-01 0.5982D-15 > 4 6.043 0.2543D-02 0.6323D-02 0.4782D-15 > 5 6.504 0.8601D-03 0.3811D-02 0.4369D-15 > > Iteration 271 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1520D-04 0.2304D-03 0.4549D-15 > 2 4.018 0.1708D-03 0.1337D-02 0.1142D-14 > 3 5.336 0.1083D-01 0.1220D-01 0.5114D-15 > 4 6.040 0.2327D-02 0.5920D-02 0.7764D-15 > 5 6.503 0.8078D-03 0.3657D-02 0.4725D-15 > > Iteration 272 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1376D-04 0.2221D-03 0.1078D-15 > 2 4.018 0.1670D-03 0.1344D-02 0.8331D-15 > 3 5.325 0.1061D-01 0.1243D-01 0.1918D-15 > 4 6.038 0.2126D-02 0.5847D-02 0.6902D-15 > 5 6.502 0.7766D-03 0.3685D-02 0.4075D-15 > > Iteration 273 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1277D-04 0.2175D-03 0.2393D-15 > 2 4.018 0.1643D-03 0.1332D-02 0.1051D-14 > 3 5.315 0.1062D-01 0.1249D-01 0.4733D-15 > 4 6.036 0.2013D-02 0.5797D-02 0.7105D-15 > 5 6.501 0.7626D-03 0.3690D-02 0.2786D-15 > > Iteration 274 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1255D-04 0.2162D-03 0.1425D-15 > 2 4.018 0.1580D-03 0.1305D-02 0.2052D-14 > 3 5.304 0.1022D-01 0.1209D-01 0.5933D-15 > 4 6.034 0.1874D-02 0.5469D-02 0.5735D-15 > 5 6.501 0.7284D-03 0.3531D-02 0.6071D-15 > > Iteration 275 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1274D-04 0.2158D-03 0.3702D-15 > 2 4.017 0.1550D-03 0.1282D-02 0.1321D-14 > 3 5.295 0.9638D-02 0.1145D-01 0.3928D-15 > 4 6.033 0.1715D-02 0.5156D-02 0.4743D-15 > 5 6.500 0.6694D-03 0.3307D-02 0.4473D-15 > > Iteration 276 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1281D-04 0.2093D-03 0.3174D-15 > 2 4.017 0.1511D-03 0.1250D-02 0.6452D-15 > 3 5.286 0.8902D-02 0.1117D-01 0.8293D-15 > 4 6.031 0.1570D-02 0.5024D-02 0.6465D-15 > 5 6.499 0.6044D-03 0.3216D-02 0.8202D-15 > > Iteration 277 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1152D-04 0.2044D-03 0.2754D-15 > 2 4.017 0.1444D-03 0.1256D-02 0.7313D-15 > 3 5.277 0.8495D-02 0.1084D-01 0.9582D-15 > 4 6.029 0.1493D-02 0.4853D-02 0.4949D-15 > 5 6.499 0.5779D-03 0.3140D-02 0.8876D-15 > > Iteration 278 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1066D-04 0.1976D-03 0.2627D-15 > 2 4.017 0.1408D-03 0.1194D-02 0.4527D-15 > 3 5.269 0.8096D-02 0.1033D-01 0.4253D-15 > 4 6.028 0.1416D-02 0.4588D-02 0.3349D-15 > 5 6.498 0.5545D-03 0.2961D-02 0.1152D-14 > > Iteration 279 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1026D-04 0.1958D-03 0.2946D-15 > 2 4.017 0.1323D-03 0.1197D-02 0.4909D-15 > 3 5.262 0.7153D-02 0.9841D-02 0.2562D-15 > 4 6.027 0.1185D-02 0.4184D-02 0.5203D-15 > 5 6.498 0.4806D-03 0.2815D-02 0.1073D-14 > > Iteration 280 New Modes 0 Total Modes 0 > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.1028D-04 0.1960D-03 0.4003D-15 > 2 4.017 0.1322D-03 0.1196D-02 0.1134D-14 > 3 5.255 0.6706D-02 0.9819D-02 0.1396D-15 > 4 6.026 0.1021D-02 0.4059D-02 0.4225D-15 > 5 6.497 0.4439D-03 0.2777D-02 0.7548D-15 > > Converged Normal Modes from Iterative Vibrational Analysis : > > Mode Frequency Delta R Norm Orthog > 1 1.395 0.9873D-05 0.1893D-03 0.3807D-15 > > Iteration 281 New Modes 1 Total Modes 1 > > Mode Frequency Delta R Norm Orthog > 2 4.017 0.1303D-03 0.1177D-02 0.1965D-14 > 3 5.249 0.6603D-02 0.9547D-02 0.2766D-15 > 4 6.025 0.9289D-03 0.3826D-02 0.4702D-15 > 5 6.497 0.4263D-03 0.2692D-02 0.4638D-15 > 6 8.778 0.1663D-01 0.1343D+00 0.1627D-15 > > Number of Converged Normal Modes : 1 > * Testing helix.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > List of Atoms in Group 1 : > > 1 2 3 4 5 6 7 8 9 10 > 11 12 13 14 15 16 17 18 19 20 > 21 22 23 24 25 26 27 28 29 30 > 31 32 33 34 35 36 37 38 39 40 > 41 42 43 44 45 46 47 48 49 50 > 51 52 53 54 55 56 57 58 59 60 > > List of Atoms in Group 2 : > > 61 62 63 64 65 66 67 68 69 70 > 71 72 73 74 75 76 77 78 79 80 > 81 82 83 84 85 86 87 88 89 90 > 91 92 93 94 95 96 97 98 99 100 > 101 102 103 104 105 106 107 108 109 110 > 111 112 113 114 115 116 117 118 119 120 > > Active Sets of Intra- and InterGroup Interactions : > > Groups Type Weight > > 0 1 InterGroup 1.0000 > 0 2 InterGroup 1.0000 > 1 2 InterGroup 1.0000 > > Optimally Conditioned Variable Metric Optimization : > > VM Iter F Value G RMS F Move X Move Angle FG Call > > 0 -2.7217 2.4244 1 > 1 -7.5058 15.8560 4.7841 0.4849 0.0000 6 > 2 -7.6296 32.7327 0.1238 0.0390 48.6804 12 > 3 -8.1215 48.8982 0.4918 0.0996 54.4925 16 > 4 -8.7749 34.6461 0.6534 0.0926 35.6470 19 > 5 -10.6496 7.9404 1.8747 0.2118 35.5179 20 > 6 -10.9345 5.5111 0.2848 0.1762 57.9974 22 > 7 -11.0470 7.9908 0.1126 0.1323 50.7774 23 > 8 -11.2183 4.7110 0.1713 0.0573 33.6243 24 > 9 -11.2349 4.6654 0.0166 0.0504 56.3264 30 > 10 -11.2499 4.8737 0.0150 0.0056 63.5332 31 > 11 -11.3342 8.3847 0.0843 0.1591 85.8730 32 > 12 -11.3991 7.5702 0.0649 0.0692 53.9532 33 > 13 -11.4181 7.5810 0.0190 0.0208 88.7273 34 > 14 -11.4916 5.9678 0.0735 0.1061 85.2933 35 > 15 -11.5187 5.2885 0.0272 0.0154 60.7386 36 > 16 -11.5331 3.9854 0.0144 0.0391 71.6125 37 > 17 -11.5354 3.9432 0.0023 0.0059 104.4762 38 > 18 -11.6045 3.3061 0.0692 0.2625 102.0416 39 > 19 -11.6144 6.6825 0.0099 0.4142 91.7643 40 > 20 -11.6634 4.5132 0.0490 0.2044 89.4719 41 > 21 -11.6789 3.8811 0.0155 0.0377 101.8224 42 > 22 -11.7078 3.6004 0.0289 0.0595 119.8282 43 > 23 -11.7469 4.1741 0.0391 0.0936 103.7169 45 > 24 -11.7775 4.3009 0.0306 0.0131 112.0180 46 > 25 -12.0371 5.4246 0.2596 0.0900 91.7583 48 > 26 -12.1970 3.5514 0.1599 0.0681 101.8875 49 > 27 -12.2931 2.7541 0.0961 0.1061 90.5353 50 > 28 -12.3165 1.8173 0.0234 0.0196 85.9935 51 > 29 -12.3468 1.3453 0.0302 0.0416 71.9571 52 > 30 -12.3677 1.9287 0.0209 0.0516 62.8375 53 > 31 -12.3730 0.7353 0.0053 0.0150 84.9879 54 > 32 -12.3739 0.4616 0.0009 0.0155 90.1049 55 > 33 -12.3747 0.5358 0.0008 0.0170 79.7727 56 > 34 -12.3781 0.9274 0.0034 0.0936 84.8814 57 > 35 -12.3791 2.0034 0.0010 0.2064 91.6612 58 > 36 -12.3832 1.2450 0.0041 0.0893 72.7003 59 > 37 -12.3858 1.2184 0.0026 0.0312 88.1418 60 > 38 -12.3947 1.6627 0.0089 0.2655 88.3132 63 > 39 -12.3996 0.6916 0.0048 0.1040 73.5454 64 > 40 -12.4008 0.6723 0.0012 0.0295 95.5154 65 > 41 -12.4036 0.6037 0.0028 0.0927 95.8385 66 > 42 -12.4053 0.4299 0.0017 0.0211 82.7600 67 > 43 -12.4077 0.0797 0.0024 0.0280 83.7278 68 > 44 -12.4078 0.0274 0.0001 0.0156 78.9603 69 > 45 -12.4078 0.0053 0.0000 0.0025 111.1296 70 > 46 -12.4078 0.0018 0.0000 0.0000 86.4766 71 > 47 -12.4078 0.0001 0.0000 0.0000 94.5402 72 > > OCVM -- Normal Termination due to SmallGrad > > Final Function Value : -12.4078 > Final RMS Gradient : 0.5020D-04 > Final Gradient Norm : 0.7099D-04 > > TINKER is Exiting following Normal Termination > > * Testing ice.run ... > > ###################################################################### > ########################################################################## > ### ### > ### TINKER --- Software Tools for Molecular Design ### > ## ## > ## Version 8.2 June 2017 ## > ## ## > ## Copyright (c) Jay William Ponder 1990-2017 ## > ### All Rights Reserved ### > ### ### > ########################################################################## > ###################################################################### > > > Smooth Particle Mesh Ewald Parameters : > > Ewald Coefficient PME Grid Dimensions B-Spline Order > > 0.5446 36 30 54 5 > > Random Number Generator Initialized with SEED : 123456789 > > Molecular Dynamics Trajectory via Modified Beeman Algorithm > > MD Step E Total E Potential E Kinetic Temp Pres > > 1 -8310.0499 -10641.4570 2331.4070 258.73 4990.48 > 2 -8307.2488 -10630.1223 2322.8735 257.78 4237.96 > 3 -7794.4951 -10105.4664 2310.9713 256.46 2972.19 > 4 -7795.8026 -10116.8378 2321.0352 257.58 3631.60 > 5 -7795.7616 -10117.0620 2321.3004 257.61 5033.08 > 6 -7799.1123 -10116.6917 2317.5794 257.20 6527.87 > 7 -7802.6595 -10131.9696 2329.3100 258.50 7418.68 > 8 -7801.0166 -10139.4215 2338.4049 259.51 7417.23 > 9 -7806.5105 -10135.7397 2329.2292 258.49 6545.22 > 10 -7811.2884 -10139.0083 2327.7199 258.32 5142.85 > 11 -7806.1771 -10146.1612 2339.9841 259.68 3821.04 > 12 -7807.7143 -10152.5839 2344.8696 260.22 3060.76 > 13 -7753.7665 -10115.0399 2361.2734 262.04 3223.74 > 14 -7751.4415 -10120.6358 2369.1943 262.92 4216.79 > 15 -7748.6753 -10113.8426 2365.1673 262.48 5630.12 > 16 -7750.4203 -10129.1852 2378.7648 263.99 6716.36 > 17 -7741.4052 -10157.7900 2416.3848 268.16 7058.83 > 18 -7734.3695 -10158.6258 2424.2564 269.03 6665.94 > 19 -7737.7095 -10135.5173 2397.8077 266.10 5712.36 > 20 -7739.3686 -10130.0167 2390.6481 265.30 4506.02 > 21 -7742.2130 -10146.5883 2404.3753 266.83 3532.42 > 22 -7744.5311 -10169.8805 2425.3493 269.16 3263.22 > 23 -7746.7521 -10175.8548 2429.1028 269.57 3869.64 > 24 -7751.7888 -10154.0572 2402.2684 266.59 4995.06 > 25 -7729.2601 -10116.5603 2387.3002 264.93 6024.43 > 26 -7734.3690 -10152.0224 2417.6534 268.30 6378.28 > 27 -7729.5899 -10180.0956 2450.5057 271.95 6163.97 > 28 -7728.6076 -10153.9972 2425.3896 269.16 5686.85 > 29 -7734.2415 -10112.9315 2378.6900 263.98 5028.89 > 30 -7735.2296 -10117.0874 2381.8579 264.33 4258.50 > 31 -7733.8670 -10155.3309 2421.4639 268.72 3721.56 > 32 -7739.4686 -10176.9521 2437.4834 270.50 3814.20 > 33 -7739.2443 -10158.4953 2419.2510 268.48 4585.87 > 34 -7741.8872 -10123.5554 2381.6682 264.31 5541.28 > 35 -7744.4086 -10131.4250 2387.0163 264.90 6015.78 > 36 -7738.8784 -10181.4186 2442.5402 271.06 5841.57 > 37 -7740.3537 -10188.7525 2448.3988 271.71 5424.44 > 38 -7739.8137 -10133.7954 2393.9817 265.67 5095.61 > 39 -7741.4201 -10091.3658 2349.9457 260.79 4737.05 > 40 -7744.0252 -10113.8814 2369.8562 263.00 4304.43 > 41 -7748.6739 -10160.3041 2411.6302 267.63 4113.50 > 42 -7751.6921 -10166.4726 2414.7805 267.98 4457.15 > 43 -7747.6374 -10126.6407 2379.0033 264.01 5147.94 > 44 -7747.4242 -10094.5830 2347.1588 260.48 5566.83 > 45 -7747.9815 -10127.8692 2379.8878 264.11 5314.76 > 46 -7749.4553 -10175.3152 2425.8599 269.21 4745.99 > 47 -7744.8841 -10157.2089 2412.3248 267.71 4485.82 > 48 -7741.4612 -10107.5981 2366.1369 262.58 4560.90 > 49 -7748.3157 -10099.6567 2351.3410 260.94 4609.17 > 50 -7750.9428 -10144.7798 2393.8371 265.66 4530.68 > 51 -7749.0011 -10189.8281 2440.8270 270.87 4524.92 > 52 -7751.9863 -10187.1912 2435.2050 270.25 4729.47 > 53 -7750.4405 -10152.8289 2402.3884 266.61 4955.14 > 54 -7758.2727 -10152.4467 2394.1739 265.70 4788.03 > 55 -7759.2547 -10204.9827 2445.7280 271.42 4261.54 > 56 -7762.7262 -10237.1598 2474.4337 274.60 3890.30 > 57 -7763.7699 -10209.5075 2445.7376 271.42 4035.60 > 58 -7763.9318 -10173.0265 2409.0947 267.35 4460.28 > 59 -7762.3588 -10177.8892 2415.5304 268.07 4759.29 > 60 -7765.4742 -10218.9417 2453.4674 272.28 4793.26 > 61 -7766.8411 -10244.3236 2477.4825 274.94 4732.55 > 62 -7766.8083 -10222.7489 2455.9405 272.55 4676.98 > 63 -7767.4699 -10188.6419 2421.1720 268.69 4466.33 > 64 -7764.0151 -10190.8696 2426.8546 269.32 3999.84 > 65 -7765.2868 -10217.8093 2452.5225 272.17 3553.55 > 66 -7763.1951 -10219.3798 2456.1847 272.58 3597.33 > 67 -7763.5285 -10187.4980 2423.9695 269.00 4182.52 > 68 -7763.1431 -10164.9009 2401.7578 266.54 4892.58 > 69 -7762.4974 -10177.4040 2414.9067 268.00 5282.03 > 70 -7759.5831 -10201.9725 2442.3894 271.05 5245.83 > 71 -7762.6744 -10202.7024 2440.0280 270.78 38889.11 > > VLIST -- Pairwise Neighbor List cannot be used with Replicas > > TINKER is Unable to Continue; Terminating the Current Calculation > >rm: cannot remove 'ice.arc*': No such file or directory >rm: cannot remove 'ice.dyn*': No such file or directory > * ERROR: sci-chemistry/tinker-8.2.1::gentoo failed (test phase): > * (no error message) > * > * Call stack: > * ebuild.sh, line 122: Called src_test > * environment, line 4576: Called die > * The specific snippet of code: > * bash ${test} || die; > * > * If you need support, post the output of `emerge --info '=sci-chemistry/tinker-8.2.1::gentoo'`, > * the complete build log and the output of `emerge -pqv '=sci-chemistry/tinker-8.2.1::gentoo'`. >!!! When you file a bug report, please include the following information: >GENTOO_VM= CLASSPATH="" JAVA_HOME="" >JAVACFLAGS="" COMPILER="" >and of course, the output of emerge --info =tinker-8.2.1 > * The complete build log is located at '/var/log/emerge-log/build/sci-chemistry/tinker-8.2.1:20221022-143901.log'. > * For convenience, a symlink to the build log is located at '/var/tmp/portage/sci-chemistry/tinker-8.2.1/temp/build.log'. > * The ebuild environment file is located at '/var/tmp/portage/sci-chemistry/tinker-8.2.1/temp/environment'. > * Working directory: '/var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/test' > * S: '/var/tmp/portage/sci-chemistry/tinker-8.2.1/work/tinker/source' >
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bug 878059
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