diff --git a/AUTHORS b/AUTHORS
index 5838684..49c8586 100644
--- a/AUTHORS
+++ b/AUTHORS
@@ -26,10 +26,12 @@ The SHARC Program Suite has been developed by
 
 Andrew Atkins
 Davide Avagliano
+Laura Gagliardi
 Sandra Gomez
 Leticia Gonzalez
 Jesus Gonzalez-Vazquez
 Moritz Heindl
+Matthew R. Hennefarth
 Lea M. Ibele
 Simon Kropf
 Sebastian Mai
diff --git a/bin/SHARC_PYSCF.py b/bin/SHARC_PYSCF.py
new file mode 100755
index 0000000..b2d3ec6
--- /dev/null
+++ b/bin/SHARC_PYSCF.py
@@ -0,0 +1,1575 @@
+#!/usr/bin/env python3
+
+# ******************************************
+#
+#    SHARC Program Suite
+#
+#    Copyright (c) 2023 University of Vienna
+#    Copyright (c) 2023 University of Minnesota
+#    Copyright (c) 2024 University of Chicago
+#
+#    This file is part of SHARC.
+#
+#    SHARC is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    SHARC is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    inside the SHARC manual.  If not, see <http://www.gnu.org/licenses/>.
+#
+# ******************************************
+
+from multiprocessing import Pool
+import os
+import shutil
+import sys
+import re
+import datetime
+import pprint
+import numpy as np
+from copy import deepcopy
+
+from socket import gethostname
+import time
+
+from pyscf import lib, gto, mcscf
+
+_version_ = "3.0"
+_versiondate_ = datetime.date(2024, 2, 2)
+_change_log_ = """"""
+
+START_TIME = datetime.datetime.now()
+
+# Global Variables for printing.
+DEBUG = False  # Raw output
+PRINT = True  # Formatted output
+
+IToMult = {
+    1: "Singlet",
+    2: "Doublet",
+    3: "Triplet",
+    4: "Quartet",
+    5: "Quintet",
+    6: "Sextet",
+    7: "Septet",
+    8: "Octet",
+    "Singlet": 1,
+    "Doublet": 2,
+    "Triplet": 3,
+    "Quartet": 4,
+    "Quintet": 5,
+    "Sextet": 6,
+    "Septet": 7,
+    "Octet": 8,
+}
+
+# conversion factors
+AU_TO_ANG = 0.529177211
+rcm_to_Eh = 4.556335e-6
+
+
+def eformat(f, prec, exp_digits):
+    """Formats a float f into scientific notation with prec number of decimals and exp_digits number of exponent digits.
+
+    String looks like:
+    [ -][0-9]\\.[0-9]*E[+-][0-9]*
+
+    Arguments:
+    1 float: Number to format
+    2 integer: Number of decimals
+    3 integer: Number of exponent digits
+
+    Returns:
+    1 string: formatted number"""
+
+    s = "% .*e" % (prec, f)
+    mantissa, exp = s.split("e")
+    return "%sE%+0*d" % (mantissa, exp_digits + 1, int(exp))
+
+
+def measure_time():
+    """Calculates the time difference between global variable starttime and the time of the call of measuretime.
+
+    Prints the Runtime, if PRINT or DEBUG are enabled.
+
+    Arguments:
+    none
+
+    Returns:
+    1 float: runtime in seconds"""
+
+    endtime = datetime.datetime.now()
+    runtime = endtime - START_TIME
+    if PRINT or DEBUG:
+        hours = runtime.seconds // 3600
+        minutes = runtime.seconds // 60 - hours * 60
+        seconds = runtime.seconds % 60
+        print(
+            "==> Runtime:\n%i Days\t%i Hours\t%i Minutes\t%i Seconds\n\n"
+            % (runtime.days, hours, minutes, seconds)
+        )
+    total_seconds = (
+        runtime.days * 24 * 3600 + runtime.seconds + runtime.microseconds // 1.0e6
+    )
+    return total_seconds
+
+
+def print_header():
+    """Prints the formatted header of the log file. Prints version number and version date"""
+    print(START_TIME, gethostname(), os.getcwd())
+    if not PRINT:
+        return
+    string = "\n"
+    string += "  " + "=" * 80 + "\n"
+    string += "||" + " " * 80 + "||\n"
+    string += "||" + " " * 27 + "SHARC - PySCF - Interface" + " " * 28 + "||\n"
+    string += "||" + " " * 80 + "||\n"
+    string += "||" + " " * 25 + "Authors: Matthew R. Hennefarth" + " " * 25 + "||\n"
+    string += "||" + " " * 80 + "||\n"
+    string += (
+        "||"
+        + " " * (36 - (len(_version_) + 1) // 2)
+        + f"Version: {_version_}"
+        + " " * (35 - (len(_version_)) // 2)
+        + "||\n"
+    )
+    lens = len(_versiondate_.strftime("%d.%m.%y"))
+    string += (
+        "||"
+        + " " * (37 - lens // 2)
+        + f"Date: {_versiondate_.strftime('%d.%m.%y')}"
+        + " " * (37 - (lens + 1) // 2)
+        + "||\n"
+    )
+    string += "||" + " " * 80 + "||\n"
+    string += "  " + "=" * 80 + "\n\n"
+    print(string)
+    if DEBUG:
+        print(_change_log_)
+
+
+def print_qmin(qmin):
+    if DEBUG:
+        pprint.pprint(qmin)
+
+    if not PRINT:
+        return
+
+    print(f"==> QMin Job description for:\n{qmin['comment']}")
+    TASK_TO_STRING = {
+        "h": "H",
+        "soc": "SOC",
+        "dm": "DM",
+        "grad": "Grad",
+        "nacdr": "Nac(ddr)",
+        "nacdt": "Nac(ddt)",
+        "overlap": "Overlaps",
+        "angular": "Angular",
+        "ion": "Dyson norms",
+        "dmdr": "DM-Grad",
+        "socdr": "SOC-Grad",
+        "phases": "Phases",
+    }
+    output = "Tasks: "
+    for key, string in TASK_TO_STRING.items():
+        if key in qmin:
+            output += f"\t{string}"
+
+    print(output)
+
+    output = "States: "
+    for i in itmult(qmin["states"]):
+        output += f"\t{qmin['states'][i-1]} {IToMult[i]}"
+
+    print(output)
+
+    output = "Method: \t"
+    tmp = "|".join([str(r) for r in qmin["template"]["roots"]])
+    if qmin["template"]["method"].upper() == "L-PDFT":
+        output += f"L({tmp})-PDFT"
+
+    elif qmin["template"]["method"].upper() == "MC-PDFT":
+        output += f"SA({tmp})-PDFT"
+
+    else:
+        output += f"SA({tmp})-{qmin['template']['method'].upper()}"
+
+    output += f"({qmin['template']['nelecas']}, {qmin['template']['ncas']})/{qmin['template']['basis']}"
+    print(output)
+
+    oddmults = False
+    for i in qmin["statemap"].values():
+        if (qmin["template"]["nelecas"] + i[0]) % 2 == 0:
+            oddmults = True
+
+    if oddmults:
+        output = "\t\t" + ["Even ", "Odd "][qmin["template"]["nelecas"]] % 2 == 0
+        output += f"numbers of electrons are treated wiht CAS({qmin['template']['nelecas']}, {qmin['template']['ncas']})"
+        print(output)
+
+    output = "Found Geo"
+    if "veloc" in qmin:
+        output += " and Veloc! "
+
+    else:
+        output += "! "
+
+    output += f"NAtom is {qmin['natom']}.\n"
+    print(output)
+
+    output = "\nGeometry in Bohrs:\n"
+    for atom in qmin["geo"]:
+        element = atom[0]
+        coords = atom[1:]
+        output += f"{element} "
+        for x in coords:
+            output += f"{x:7.4f} "
+
+        output += "\n"
+
+    print(output)
+
+    if "veloc" in qmin:
+        output = ""
+        for index, veloc in enumerate(qmin["veloc"]):
+            element = qmin["geo"][index][0]
+            output += f"{element} "
+            for v in veloc:
+                output += f"{v:7.4f} "
+
+            output += "\n"
+
+        print(output)
+
+    if "grad" in qmin:
+        output = "Gradients:   "
+        for i in range(1, qmin["nmstates"] + 1):
+            if i in qmin["grad"]:
+                output += "X"
+
+            else:
+                output += "."
+
+        output += "\n"
+        print(output)
+
+    if "nacdr" in qmin:
+        output = "Nonadiabatic couplings:\n"
+        for i in range(1, qmin["nmstates"] + 1):
+            for j in range(1, qmin["nmstates"] + 1):
+                if [i, j] in qmin["nacdr"] or [j, i] in qmin["nacdr"]:
+                    output += "X"
+
+                else:
+                    output += "."
+            output += "\n"
+        print(output)
+
+    if "overlap" in qmin:
+        output = "Overlaps:\n"
+        for i in range(1, qmin["nmstates"] + 1):
+            for j in range(1, qmin["nmstates"] + 1):
+                if (i, j) in qmin["overlap"] or (j, i) in qmin["overlap"]:
+                    output += "X"
+
+                else:
+                    output += "."
+            output += "\n"
+        print(output)
+
+    print("\n")
+    sys.stdout.flush()
+
+
+def itmult(states):
+    for i in range(len(states)):
+        if states[i] < 1:
+            continue
+        yield i + 1
+    return
+
+
+def itnmstates(states):
+    for i in range(len(states)):
+        if states[i] < 1:
+            continue
+        for k in range(i + 1):
+            for j in range(states[i]):
+                yield i + 1, j + 1, k - i / 2.0
+    return
+
+
+def get_pairs(lines, i):
+    nacpairs = []
+    while True:
+        i += 1
+        try:
+            line = lines[i].lower()
+        except IndexError:
+            print('"keyword select" has to be completed with an "end" on another line!')
+            sys.exit(1)
+        if "end" in line:
+            break
+
+        fields = line.split()
+        try:
+            nacpairs.append([int(fields[0]), int(fields[1])])
+
+        except ValueError:
+            print(
+                '"nacdr select" is followed by pairs of state indices, each pair on a new line!'
+            )
+            sys.exit(1)
+
+    return nacpairs, i
+
+
+def removequotes(string):
+    if string.startswith("'") and string.endswith("'"):
+        return string[1:-1]
+    elif string.startswith('"') and string.endswith('"'):
+        return string[1:-1]
+    else:
+        return string
+
+
+def getsh2caskey(sh2cas, key):
+    for line in sh2cas:
+        line = re.sub("#.*$", "", line)
+        line = line.split(None, 1)
+        if line == []:
+            continue
+
+        if key.lower() in line[0].lower():
+            return line
+
+    return ["", ""]
+
+
+def get_sh2cas_environ(sh2cas, key, environ=True, crucial=True):
+    line = getsh2caskey(sh2cas, key)
+    if line[0]:
+        line = line[1]
+        line = removequotes(line).strip()
+    else:
+        if environ:
+            line = os.getenv(key.upper())
+            if not line:
+                if crucial:
+                    print(
+                        f"Either set ${key.upper()} or give path to {key.upper()} in PYSCF.resources"
+                    )
+                    sys.exit(1)
+
+                else:
+                    return ""
+
+        else:
+            if crucial:
+                print(f"Give path to {key.upper()} in PYSCF.resources")
+                sys.exit(1)
+
+            else:
+                return ""
+
+    line = os.path.expandvars(line)
+    line = os.path.expanduser(line)
+    if ";" in line:
+        print(
+            f"${key.upper()} contains a semicolon. Do you probably want to execute another command after {key.upper()}? I can't do that for you..."
+        )
+        sys.exit(1)
+    return line
+
+
+def check_directory(dir):
+    """Checks where dir is a file or directory. If a file, quits with exit code 1. If a directory, it passes. If does not exist, then we try and create the directory"""
+
+    if os.path.exists(dir):
+        if not os.path.isdir(dir):
+            print(f"{dir} exists but is not a directory! Quiting...")
+            sys.exit(1)
+
+    else:
+        os.makedirs(dir)
+
+    return True
+
+
+def get_version():
+    from pyscf import __version__ as pyscf_version
+
+    min_version = (2, 6, 0)
+    line = pyscf_version.split(".")
+    line = [int(i) for i in line]
+    for min, actual in zip(min_version, line):
+        if actual < min:
+            print(f"PySCF version {pyscf_version} not supported!")
+            sys.exit(1)
+
+        if actual > min:
+            break
+
+    if DEBUG:
+        print(f"PySCF version {pyscf_version}")
+
+    return pyscf_version
+
+
+def readqmin(filename):
+    with open(filename, "r") as f:
+        lines = f.readlines()
+
+    qmin = {}
+    try:
+        natom = int(lines[0])
+
+    except ValueError as e:
+        print("First line must contain the number of atoms!")
+        raise e
+
+    qmin["natom"] = natom
+    if len(lines) < natom + 4:
+        print(
+            """Input file must contain at least:
+natom
+comment
+geometry
+keyword 'states'
+at least one task"""
+        )
+        sys.exit(1)
+
+    qmin["comment"] = lines[1]
+
+    # Get geometry and possibly velocity (for backup-analytical nonadiabatic couplings)
+    qmin["geo"] = []
+    qmin["veloc"] = []
+    has_veloc = True
+    for line in lines[2 : natom + 2]:
+        line = line.split()
+        element = line[0]
+        coords = [float(x) for x in line[1:]]
+        qmin["geo"].append([element] + coords[:3])
+        if len(coords) >= 6:
+            qmin["veloc"].append(coords[3:6])
+
+        else:
+            has_veloc = False
+
+    if not has_veloc:
+        del qmin["veloc"]
+
+    # TODO: I hate this and this should be fixed up....ugh!
+    i = natom + 1
+    while i + 1 < len(lines):
+        i += 1
+        line = lines[i]
+        line = re.sub("#.*$", "", line)
+        if len(line.split()) == 0:
+            continue
+
+        key = line.lower().split()[0]
+        if "savedir" in key:
+            args = line.split()[1:]
+
+        else:
+            args = line.lower().split()[1:]
+
+        if key in qmin:
+            print(f"Repeated keyword {key} in line {i+1} in input file!")
+            continue
+
+        if len(args) >= 1 and "select" in args[0]:
+            pairs, i = get_pairs(lines, i)
+            qmin[key] = pairs
+        else:
+            qmin[key] = args
+
+    if "unit" in qmin:
+        if qmin["unit"][0] == "angstrom":
+            factor = 1.0 / AU_TO_ANG
+
+        elif qmin["unit"][0] == "bohr":
+            factor = 1.0
+
+        else:
+            print(f"Don't know input unit {qmin['unit'][0]}")
+            sys.exit(1)
+
+    else:
+        factor = 1.0 / AU_TO_ANG
+
+    for atom in qmin["geo"]:
+        atom[1:] = [xyz * factor for xyz in atom[1:]]
+
+    if "states" not in qmin:
+        print("Keyword 'states' not given!")
+        sys.exit(1)
+
+    qmin["states"] = [int(state) for state in qmin["states"]]
+
+    reduc = 0
+    for i in reversed(qmin["states"]):
+        if i == 0:
+            reduc += 1
+
+        else:
+            break
+
+    if reduc > 0:
+        qmin["states"] = qmin["states"][:-reduc]
+
+    nstates = 0
+    nmstates = 0
+    for index, state in enumerate(qmin["states"]):
+        nstates += state
+        nmstates += state * (index + 1)
+
+    qmin["nstates"] = nstates
+    qmin["nmstates"] = nmstates
+
+    possible_tasks = [
+        "h",
+        "soc",
+        "dm",
+        "grad",
+        "overlap",
+        "dmdr",
+        "socdr",
+        "ion",
+        "phases",
+    ]
+    if not any([i in qmin for i in possible_tasks]):
+        print(f"No tasks found! Tasks are {possible_tasks}")
+        sys.exit(1)
+
+    if "samestep" in qmin and "init" in qmin:
+        print("'init' and 'samestep' cannot both be present in inputfile")
+        sys.exit(1)
+
+    if "phases" in qmin:
+        qmin["overlap"] = []
+
+    if "overlap" in qmin and "init" in qmin:
+        print("'overlap' and 'phases' cannot both be calculated in the first timestep")
+        sys.exit(1)
+
+    if "init" not in qmin and "samestep" not in qmin:
+        qmin["newstep"] = []
+
+    if not any([i in qmin for i in ["h", "soc", "dm", "grad"]]) and "overlap" in qmin:
+        qmin["h"] = []
+
+    if len(qmin["states"]) > 8:
+        print("Higher multiplicities than octets are not supported!")
+        sys.exit(1)
+
+    not_implemented_tasks = ["soc", "overlap", "nacdt", "dmdr", "ion", "theodore"]
+    for task in not_implemented_tasks:
+        if task in qmin:
+            print(f"Within the SHARC-PySCF interface, '{task}' is not supported")
+            sys.exit(1)
+
+    if "h" in qmin and "soc" in qmin:
+        del qmin["h"]
+
+    if "molden" in qmin and "samestep" in qmin:
+        print("HINT: not producing Molden files in 'samestep' mode!")
+        del qmin["molden"]
+
+    if "grad" in qmin:
+        if len(qmin["grad"]) == 0 or qmin["grad"][0] == "all":
+            qmin["grad"] = [i + 1 for i in range(nmstates)]
+
+        else:
+            for i in range(len(qmin["grad"])):
+                try:
+                    qmin["grad"][i] = int(qmin["grad"][i])
+
+                except ValueError:
+                    print(
+                        "Arguments to keyword 'grad' must be 'all' or a list of integers"
+                    )
+                    sys.exit(1)
+
+                if qmin["grad"][i] > nmstates:
+                    print(
+                        "State for requested gradient does not correspond to any state in QM input file state list!"
+                    )
+                    sys.exit(1)
+
+    if "overlap" in qmin:
+        if len(qmin["overlap"]) >= 1:
+            overlap_pairs = qmin["overlap"]
+            for pair in overlap_pairs:
+                if pair[0] > nmstates or pair[1] > nmstates:
+                    print(
+                        "State for requested overlap does not correspond to any state in QM input file state list!"
+                    )
+                    sys.exit(1)
+
+        else:
+            qmin["overlap"] = [
+                [j + i, i + 1] for i in range(nmstates) for j in range(i + 1)
+            ]
+
+    if "nacdr" in qmin:
+        if len(qmin["nacdr"]) >= 1:
+            nac_pairs = qmin["nacdr"]
+            for pair in nac_pairs:
+                if pair[0] > nmstates or pair[1] > nmstates:
+                    print(
+                        "State for requested nacdr does not correspond to any state in QM input file state list!"
+                    )
+
+        else:
+            qmin["nacdr"] = [[j + 1, i + 1] for i in range(nmstates) for j in range(i)]
+
+    # obtain the statemap
+    statemap = {}
+    i = 1
+    for imult, istate, ims in itnmstates(qmin["states"]):
+        statemap[i] = [imult, istate, ims]
+        i += 1
+
+    qmin["statemap"] = statemap
+
+    gradmap = set()
+    if "grad" in qmin:
+        for state in qmin["grad"]:
+            gradmap.add(tuple(statemap[state][0:2]))
+
+    gradmap = sorted(gradmap)
+    qmin["gradmap"] = gradmap
+
+    nacmap = set()
+    if "nacdr" in qmin:
+        for pair in qmin["nacdr"]:
+            s1 = statemap[pair[0]][:-1]
+            s2 = statemap[pair[1]][:-1]
+            if s1[0] != s2[0] or s1 == s2:
+                continue
+            nacmap.add(tuple(s1 + s2))
+
+    nacmap = list(nacmap)
+    nacmap.sort()
+    qmin["nacmap"] = nacmap
+
+    # TODO from 2222 of SHARC_MOLCAS, the MOLCAS.resources file loading stuff...
+
+    pyscf_resource_filename = "PYSCF.resources"
+    with open(pyscf_resource_filename, "r") as f:
+        sh2cas = f.readlines()
+
+    qmin["pwd"] = os.getcwd()
+
+    line = get_sh2cas_environ(sh2cas, "scratchdir", environ=False, crucial=False)
+    if line is None:
+        line = os.path.join(qmin["pwd"], "SCRATCHDIR")
+
+    line = os.path.expandvars(line)
+    line = os.path.expanduser(line)
+    line = os.path.abspath(line)
+    qmin["scratchdir"] = line
+
+    # Set up savedir
+    if "savedir" in qmin:
+        line = qmin["savedir"][0]
+
+    else:
+        line = get_sh2cas_environ(sh2cas, "savedir", environ=False, crucial=False)
+        if line is None or line == "":
+            line = os.path.join(qmin["pwd"], "SAVEDIR")
+
+    line = os.path.expandvars(line)
+    line = os.path.expanduser(line)
+    line = os.path.abspath(line)
+
+    if "init" in qmin:
+        check_directory(line)
+
+    qmin["savedir"] = line
+
+    line = getsh2caskey(sh2cas, "debug")
+    if line[0]:
+        if len(line) <= 1 or "true" in line[1].lower():
+            global DEBUG
+            DEBUG = True
+
+    line = getsh2caskey(sh2cas, "no_print")
+    if line[0]:
+        if len(line) <= 1 or "true" in line[1].lower():
+            global PRINT
+            PRINT = False
+
+    qmin["memory"] = 4000
+    line = getsh2caskey(sh2cas, "memory")
+    if line[0]:
+        try:
+            qmin["memory"] = int(line[1])
+
+        except ValueError:
+            print("PYSCF memory does not evaluate to integer value!")
+            sys.exit(1)
+
+    else:
+        print(
+            "WARNING: Please set memory for PySCF in PYSCF.resources (in MB)! Using 4000 MB default value!"
+        )
+
+    os.environ["PYSCF_MAX_MEMORY"] = str(qmin["memory"])
+
+    qmin["ncpu"] = 1
+    line = getsh2caskey(sh2cas, "ncpu")
+    if line[0]:
+        try:
+            qmin["ncpu"] = int(line[1])
+
+        except ValueError:
+            print("Number of CPUs does not evaluate to integer value!")
+            sys.exit(1)
+
+    qmin["delay"] = 0.0
+    line = getsh2caskey(sh2cas, "delay")
+    if line[0]:
+        try:
+            qmin["delay"] = float(line[1])
+
+        except ValueError:
+            print("Submit delay does not evaluate to numerical value!")
+            sys.exit(1)
+
+    line = getsh2caskey(sh2cas, "always_orb_init")
+    if line[0]:
+        qmin["always_orb_init"] = []
+
+    line = getsh2caskey(sh2cas, "always_guess")
+    if line[0]:
+        qmin["always_guess"] = []
+
+    if "always_orb_init" in qmin and "always_guess" in qmin:
+        print("Keywords 'always_orb_init' and 'always_guess' cannot be used together!")
+        sys.exit(1)
+
+    # open template
+    with open("PYSCF.template", "r") as f:
+        template = f.readlines()
+
+    template_dict = {}
+    INTEGERS_KEYS = ["ncas", "nelecas", "roots", "grids-level", "verbose", "max-cycle-macro", "max-cycle-micro", "ah-max-cycle", "ah-start-cycle", "grad-max-cycle"]
+    STRING_KEYS = ["basis", "method", "pdft-functional"]
+    FLOAT_KEYS = ["conv-tol", "conv-tol-grad", "max-stepsize", "ah-start-tol", "ah-level-shift", "ah-conv-tol", "ah-lindep", "fix-spin-shift"]
+    BOOL_KEYS = []
+
+    template_dict["roots"] = [0 for _ in range(8)]
+
+    template_dict["method"] = "casscf"
+    template_dict["verbose"] = 3
+  
+
+    template_dict["fix-spin-shift"] = 0.2
+
+    template_dict["pdft-functional"] = "tpbe"
+    template_dict["grids-level"] = 4
+    
+    # CASSCF solver defaults
+    template_dict["conv-tol"] = 1e-7
+    template_dict["conv-tol-grad"] = 1e-4
+
+    template_dict["max-stepsize"] = 0.02
+    template_dict["max-cycle-macro"] = 50
+    template_dict["max-cycle-micro"] = 4
+
+    template_dict["ah-level-shift"] = 1e-8
+    template_dict["ah-conv-tol"] = 1e-12
+    template_dict["ah-max-cycle"] = 30
+    template_dict["ah-lindep"] = 1e-14
+    template_dict["ah-start-tol"] = 2.5
+    template_dict["ah-start-cycle"] = 3
+    
+
+    # gradient solver defaults
+    template_dict["grad-max-cycle"] = 50
+
+    for line in template:
+        orig = re.sub("#.*$", "", line).split(None, 1)
+        line = re.sub("#.*$", "", line).lower().split()
+
+        if len(line) == 0:
+            continue
+
+        key = line[0]
+        line = line[1:]
+
+        if key.startswith("spin"):
+            template_dict["roots"][int(line[0]) - 1] = int(line[2])
+
+        elif "roots" in key:
+            for i, n in enumerate(line):
+                template_dict["roots"][i] = int(n)
+
+        elif key in INTEGERS_KEYS:
+            template_dict[key] = int(line[0])
+
+        elif key in STRING_KEYS:
+            template_dict[key] = line[0]
+
+        elif key in FLOAT_KEYS:
+            template_dict[key] = float(line[0])
+
+        elif key in BOOL_KEYS:
+            template_dict[key] = True
+
+    # Roots must be larger or equal to states
+    for i, n in enumerate(template_dict["roots"]):
+        if i == len(qmin["states"]):
+            break
+
+        if not n >= qmin["states"][i]:
+            print(
+                f"Too few states in state-averaging in multiplicity {i+1}! {qmin['states'][i]} requested, but only {n} given."
+            )
+            sys.exit(1)
+
+    # condense roots list
+    for i in range(len(template_dict["roots"]) - 1, 0, -1):
+        if template_dict["roots"][i] == 0:
+            template_dict["roots"].pop(i)
+
+        else:
+            break
+
+    NECESSARY_KEYS = ["basis", "nelecas", "ncas"]
+    for key in NECESSARY_KEYS:
+        if key not in template_dict:
+            print(f"Key {key} missing in template file!")
+            sys.exit(1)
+
+    ALLOWED_METHODS = ["casscf", "l-pdft", "mc-pdft", "cms-pdft"]
+    for index, method in enumerate(ALLOWED_METHODS):
+        if template_dict["method"] == method:
+            qmin["method"] = index
+            break
+
+    else:
+        print(f"Unknown method {template_dict['method']}")
+        sys.exit(1)
+
+    # find functional if pdft
+    if qmin["method"] == 2 or qmin["method"] == 3 or qmin["method"] == 4:
+        ALLOWED_FUNCTIONALS = ["tpbe", "ftpbe"]
+        for index, func in enumerate(ALLOWED_FUNCTIONALS):
+            if template_dict["pdft-functional"] == func:
+                qmin["pdft-functional"] = index
+                break
+
+        else:
+            print(
+                f"Warning! No analytical gradients for L-PDFT with {template_dict['pdft-functional']} given!"
+            )
+            print(f"Allowed functionals are: {', '.join(ALLOWED_FUNCTIONALS)}")
+            sys.exit(1)
+
+        if "nacdr" in qmin:
+            print("NACdr not allowed with L-PDFT!")
+            sys.exit(1)
+
+    qmin["template"] = template_dict
+
+    # decide which type of gradients to do..
+    # 0 = analytical CASSCF gradients in 1 thread/pyscf object (serially)
+    # 1 = analytical CASSCF gradients in separate threads/pyscf objects. Possibly distributed over several CPUs (parallel)
+    if "grad" in qmin or "nacdr" in qmin:
+        if qmin["ncpu"] > 1:
+            qmin["gradmode"] = 1
+
+        else:
+            qmin["gradmode"] = 0
+
+    else:
+        qmin["gradmode"] = 0
+
+    qmin["ncpu"] = max(1, qmin["ncpu"])
+
+    # check the save directory
+    if "samestep" in qmin:
+        if not os.path.isfile(os.path.join(qmin["savedir"], "pyscf.chk")):
+            print("File 'pyscf.chk' missing in SAVEDIR!")
+            sys.exit(1)
+
+        if "overlap" in qmin:
+            if not os.path.isfile(os.path.join(qmin["savedir"], "pyscf.old.chk")):
+                print("File 'pyscf.old.chk' missing in SAVEDIR!")
+                sys.exit(1)
+
+    elif "overlap" in qmin:
+        if not os.path.isfile(os.path.join(qmin["savedir"], "pyscf.chk")):
+            print("File 'pyscf.chk' missing in SAVEDIR")
+            sys.exit(1)
+
+    qmin["version"] = get_version()
+
+    if PRINT:
+        print_qmin(qmin)
+
+    return qmin
+
+
+def generate_joblist(qmin):
+    """Split the full job into subtasks, each with a qmin dict, a WORKDIR
+    structure: joblist = [{WORKDIR: QMin, ..}, {..}, ..]
+    each element of the joblist is a est of jobs, and all jobs from the first
+    set need to be completed before the second set can be processed."""
+    joblist = []
+    if qmin["gradmode"] == 0:
+        # Serial case on 1 cpu
+        qmin_1 = deepcopy(qmin)
+        qmin_1["master"] = []
+        qmin_1["ncpu"] = 1
+        qmin["nslots_pool"] = [1]
+        joblist.append({"master": qmin_1})
+
+    elif qmin["gradmode"] == 1:
+        # Analytical gradients for several states on several cpus
+        # do wave function and dm, soc, overlap always first
+        # afterwards do gradients and nacdr asynchronously
+        qmin_1 = deepcopy(qmin)
+        qmin_1["master"] = []
+        qmin_1["gradmap"] = []
+        qmin_1["nacmap"] = []
+        qmin["nslots_pool"] = [1]
+        joblist.append({"master": qmin_1})
+
+        qmin_2 = deepcopy(qmin)
+        remove = [
+            "h",
+            "soc",
+            "dm",
+            "always_guess",
+            "always_orb_init",
+            "comment",
+            "ncpu",
+            "init",
+            "veloc",
+            "overlap",
+            "ion",
+            "molden",
+        ]
+        for r in remove:
+            if r in qmin_2:
+                del qmin_2[r]
+
+        qmin_2["gradmode"] = 0
+        qmin_2["pargrad"] = []
+        qmin_2["samestep"] = []
+        ntasks = len(qmin["gradmap"]) + len(qmin["nacmap"])
+
+        # Determine number of slots (processes) and number of cpus for each slot
+        # right now, we just do this...
+        nslots = qmin["ncpu"]
+        cpu_per_run = [1] * ntasks
+
+        joblist.append({})
+        icount = 0
+        for grad in qmin["gradmap"]:
+            qmin_3 = deepcopy(qmin_2)
+            qmin_3["gradmap"] = [grad]
+            qmin_3["nacmap"] = []
+            qmin_3["ncpu"] = cpu_per_run[icount]
+            icount += 1
+            joblist[-1]["grad_%i_%i" % grad] = qmin_3
+
+        for nac in qmin["nacmap"]:
+            qmin_3 = deepcopy(qmin_2)
+            qmin_3["nacmap"] = [nac]
+            qmin_3["gradmap"] = []
+            qmin_3["overlap"] = [
+                [j + 1, i + 1] for i in range(qmin["nmstates"]) for j in range(i + 1)
+            ]
+            qmin_3["overlap_nacs"] = []
+            qmin_3["ncpu"] = cpu_per_run[icount]
+            icount += 1
+            joblist[-1]["nacdr_%i_%i_%i_%i" % nac] = qmin_3
+
+        qmin["nslots_pool"].append(nslots)
+
+    if DEBUG:
+        pprint.pprint(joblist, depth=3)
+
+    return qmin, joblist
+
+
+def move_chk_file(qmin):
+    """Moves all relevant chk files in the savedir to old-chk files"""
+    source = os.path.join(qmin["savedir"], "pyscf.chk")
+    target = os.path.join(qmin["savedir"], "pyscf.old.chk")
+    if not os.path.isfile(source):
+        print(f"File {source} not found, cannot move to old!")
+        sys.exit(1)
+
+    if DEBUG:
+        print(f"Copy:\t{source}\t==>\t{target}")
+
+    shutil.copy(source, target)
+
+
+def setup_workdir(qmin):
+    """Make the scratch directory, or clean it if it exists. Copy any necessary files."""
+    work_dir = qmin["scratchdir"]
+    save_dir = qmin["savedir"]
+
+    if os.path.exists(work_dir):
+        if not os.path.isdir(work_dir):
+            print(f"{work_dir} exists and is not a directory!")
+            sys.exit(1)
+
+        else:
+            if DEBUG:
+                print(f"Remake\t{work_dir}")
+            shutil.rmtree(work_dir)
+            os.makedirs(work_dir)
+
+    else:
+        if DEBUG:
+            print(f"Making\t{work_dir}")
+        os.makedirs(work_dir)
+
+    source_chk = None
+    if "always_guess" not in qmin:
+        if "init" in qmin or "always_orb_init" in qmin:
+            source_chk = os.path.join(qmin["pwd"], "pyscf.init.chk")
+
+        elif "samestep" in qmin:
+            source_chk = os.path.join(save_dir, "pyscf.chk")
+
+        else:
+            source_chk = os.path.join(save_dir, "pyscf.old.chk")
+
+    if source_chk is not None and os.path.isfile(source_chk):
+        target_chk = os.path.join(work_dir, "pyscf.old.chk")
+        if DEBUG:
+            print(f"Copying\t{source_chk}\t==>\t{target_chk}", flush=True)
+        shutil.copy(source_chk, target_chk)
+
+
+def save_chk_file(qmin):
+    work_dir = qmin["scratchdir"]
+    save_dir = qmin["savedir"]
+
+    source_chk = os.path.join(work_dir, "pyscf.chk.master")
+    if os.path.isfile(source_chk):
+        target_chk = os.path.join(save_dir, "pyscf.chk")
+        if DEBUG:
+            print(f"Copying\t{source_chk}\t==>\t{target_chk}", flush=True)
+        shutil.copy(source_chk, target_chk)
+
+
+def build_mol(qmin):
+    log_file = f"PySCF_{os.path.basename(qmin['scratchdir'])}.log"
+    previous_chk = os.path.join(qmin["scratchdir"], "pyscf.old.chk")
+    verbose = qmin["template"]["verbose"]
+
+    if os.path.isfile(previous_chk) and "samestep" in qmin:
+        if DEBUG:
+            print(f"Loading mol from chkfile {previous_chk}", flush=True)
+        mol = lib.chkfile.load_mol(previous_chk)
+        mol.output = log_file
+        mol.verbose = verbose 
+        mol.build()
+
+    else:
+        mol = gto.Mole(
+            atom=qmin["geo"],
+            unit="Bohr",
+            basis=qmin["template"]["basis"],
+            output=log_file,
+            verbose=verbose,
+            symmetry=False
+        )
+        mol.build()
+
+    return mol
+
+
+def gen_solver(mol, qmin):
+    mf = mol.RHF()
+    mf.max_cycle = 0
+    mf.run()
+
+    ncas = qmin["template"]["ncas"]
+    nelecas = qmin["template"]["nelecas"]
+
+    if len(qmin["states"]) != 1:
+        raise NotImplementedError("Not implemented for states other than singlets!")
+
+    else:
+        nroots = qmin["template"]["roots"][0]
+        weights = [1.0/nroots,]*nroots
+
+        if qmin["method"] == 0:
+            solver = mcscf.CASSCF(mf, ncas, nelecas)
+
+        else:
+            functional = qmin["template"]["pdft-functional"]
+            grids_level = qmin["template"]["grids-level"]
+            try:
+                from pyscf import mcpdft
+                solver = mcpdft.CASSCF(mf, functional, ncas, nelecas, grids_level=grids_level)
+
+            except ImportError as e:
+                print("MC-PDFT requested but pyscf-forge not installed")
+                raise e
+
+        try:
+            from mrh.my_pyscf.fci import csf_solver
+            solver.fcisolver = csf_solver(mol, smult=1)
+        
+        except ImportError:
+            solver.fix_spin_(ss=0, shift=qmin["template"]["fix-spin-shift"])
+    
+        if qmin["method"] == 1:
+            solver = solver.multi_state(weights, method="lin")
+
+        elif qmin["method"] == 3:
+            solver = solver.multi_state(weights, method="cms")
+
+        elif qmin["method"] == 2 or qmin["method"] == 0:
+            solver = solver.state_average(weights)
+
+        solver.conv_tol = qmin["template"]["conv-tol"]
+        solver.conv_tol_grad = qmin["template"]["conv-tol-grad"]
+        
+        solver.max_stepsize = qmin["template"]["max-stepsize"]
+        solver.max_cycle_macro = qmin["template"]["max-cycle-macro"]
+        solver.max_cycle_micro = qmin["template"]["max-cycle-micro"]
+
+        solver.ah_level_shift = qmin["template"]["ah-level-shift"]
+        solver.ah_conv_tol = qmin["template"]["ah-conv-tol"]
+        solver.ah_max_cycle = qmin["template"]["ah-max-cycle"]
+        solver.ah_lindep = qmin["template"]["ah-lindep"]
+        solver.ah_start_tol = qmin["template"]["ah-start-tol"]
+        solver.ah_start_cycle = qmin["template"]["ah-start-cycle"]
+
+    if "master" in qmin:
+        solver.chkfile = os.path.join(qmin["scratchdir"], "pyscf.chk.master")
+        solver.chk_ci = True
+
+    old_chk = os.path.join(qmin["scratchdir"], "pyscf.old.chk")
+    if os.path.isfile(old_chk):
+        print(f"Updating solver from chk: {old_chk}", flush=True)
+        solver.update(old_chk)
+        # This doesn't work with fix_spin so I remove the old CI vector...
+        solver.ci = None
+        solver.mo_coeff = mcscf.project_init_guess(solver, solver.mo_coeff)
+
+    solver.kernel(solver.mo_coeff)#, solver.ci)
+    return solver
+
+
+def get_dipole_elements(solver):
+    mol = solver.mol
+    mo_core = solver.mo_coeff[:, : solver.ncore]
+    mo_cas = solver.mo_coeff[:, solver.ncore : solver.ncore + solver.ncas]
+
+    nroots = solver.fcisolver.nroots
+
+    dip_matrix = np.ones(shape=(3, nroots, nroots))
+
+    # TODO: decide on gauge???? Use same as OpenMolcas
+    # charge_center = (
+        # np.einsum("z,zx->x", mol.atom_charges(), mol.atom_coords())
+        # / mol.atom_charges().sum()
+    # )
+
+    # OpenMolcas I think uses this gauge center...
+    gauge_center = (0,0,0)
+
+    dm_core = 2 * mo_core @ mo_core.conj().T
+
+    charges = mol.atom_charges()
+    coords = mol.atom_coords()
+    coords -= gauge_center
+    nucl_term = charges.dot(coords)
+
+    with mol.with_common_origin(gauge_center):
+        dipole_ints = mol.intor("int1e_r")
+
+    for state in range(nroots):
+        casdm1 = solver.fcisolver._base_class.make_rdm1(
+            solver.fcisolver, solver.ci[state], solver.ncas, solver.nelecas
+        )
+        dm1 = dm_core + mo_cas @ casdm1 @ mo_cas.conj().T
+        dip_matrix[:, state, state] = nucl_term -np.einsum(
+            "xij,ji->x", dipole_ints, dm1
+        )
+
+    for bra in range(nroots):
+        for ket in range(bra + 1, nroots):
+            t_dm = solver.fcisolver.trans_rdm1(
+                solver.ci[bra], solver.ci[ket], solver.ncas, solver.nelecas
+            )
+            t_dm = mo_cas @ t_dm @ mo_cas.conj().T
+            t_dip = -np.einsum("xij, ji->x", dipole_ints, t_dm)
+            dip_matrix[:, bra, ket] = t_dip
+            dip_matrix[:, ket, bra] = t_dip
+
+    return dip_matrix
+
+
+def get_grad(solver, qmin):
+    grad = []
+    err = 0
+    zerograd = np.zeros(shape=(qmin["natom"], 3))
+
+    solver_grad = solver.nuc_grad_method()
+
+    solver_grad.max_cycle = qmin["template"]["grad-max-cycle"]
+
+    for i in sorted(qmin["statemap"]):
+        mult, state, _ = tuple(qmin["statemap"][i])
+        if (mult, state) in qmin["gradmap"]:
+            state = state - 1
+            de = solver_grad.kernel(state=state)
+            if not solver_grad.converged:
+                print(f"Gradient failed to converge: {qmin['statemap'][i]}", flush=True)
+                err = 1
+
+            grad.append(de)
+
+        else:
+            grad.append(zerograd)
+
+    return grad, err
+
+
+def get_nac(solver, qmin):
+    nmstates = qmin["nmstates"]
+    nac = np.zeros(shape=(nmstates, nmstates, qmin["natom"], 3))
+    err = 0
+
+    solver_nac = solver.nac_method()
+
+    for i in sorted(qmin["statemap"]):
+        for j in sorted(qmin["statemap"]):
+            m1, s1, ms1 = tuple(qmin["statemap"][i])
+            m2, s2, ms2 = tuple(qmin["statemap"][j])
+            if m1 != m2:
+                continue
+
+            if ms1 != ms2:
+                continue
+
+            if s1 == s2:
+                continue
+
+            if (m1, s1, m2, s2) in qmin["nacmap"]:
+                bra = i - 1
+                ket = j - 1
+                nacdr = solver_nac.kernel(state=(bra, ket))
+                nac[bra][ket] = nacdr
+                nac[ket][bra] = -nacdr
+                if not solver_nac.converged:
+                    print(
+                        f"NACDR failed to converge: {qmin['statemap'][i]}, {qmin['statemap'][j]}"
+                    )
+                    err = 1
+    return nac, err
+
+
+def run_calc(qmin):
+    err = 0
+    result = {}
+
+    setup_workdir(qmin)
+    mol = build_mol(qmin)
+
+    solver = gen_solver(mol, qmin)
+
+    result = {}
+    if "h" in qmin:
+        if not solver.converged:
+            print("Calculator failed to converge!")
+            err += 1
+
+        result["energies"] = solver.e_states
+
+    if "dm" in qmin:
+        result["dipole"] = get_dipole_elements(solver)
+
+    if "molden" in qmin:
+        from pyscf.tools import molden
+
+        molden.from_mcscf(solver, os.path.join(qmin["savedir"], "pyscf.molden"))
+
+    if qmin["gradmap"]:
+        result["grad"], e = get_grad(solver, qmin)
+        err += e
+
+    if qmin["nacmap"]:
+        result["nacdr"], e = get_nac(solver, qmin)
+        err += e
+
+    save_chk_file(qmin)
+
+    return err, result
+
+
+def run_jobs(joblist, qmin):
+    """Runs all of the jobs specified in joblist"""
+    if "newstep" in qmin:
+        move_chk_file(qmin)
+
+    lib.param.TMPDIR = qmin["scratchdir"]
+    lib.param.MAX_MEMORY = qmin["memory"]
+
+    print(">>>>>>>>>>>>> Starting the job execution")
+
+    error_codes = {}
+    result = {}
+    outputs = {}
+    for idx, jobset in enumerate(joblist):
+        if not jobset:
+            continue
+
+        pool = Pool(processes=qmin["nslots_pool"][idx])
+        for job in jobset:
+            qmin_1 = jobset[job]
+
+            qmin_1["scratchdir"] = os.path.join(qmin_1["scratchdir"], job)
+            outputs[job] = pool.apply_async(run_calc, [qmin_1])
+
+            time.sleep(qmin["delay"])
+
+        pool.close()
+        pool.join()
+
+        print("")
+
+    for i in outputs:
+        error_codes[i], result[i] = outputs[i].get()
+
+    if PRINT:
+        string = "  " + "=" * 40 + "\n"
+        string += "||" + " " * 40 + "||\n"
+        string += "||" + " " * 10 + "All Tasks completed!" + " " * 10 + "||\n"
+        string += "||" + " " * 40 + "||\n"
+        string += "  " + "=" * 40 + "\n"
+        print(string)
+        j = 0
+        string = "Error Codes:\n\n"
+        for i in error_codes:
+            string += "\t%s\t%i" % (i + " " * (10 - len(i)), error_codes[i])
+            j += 1
+            if j == 4:
+                j = 0
+                string += "\n"
+        print(string)
+
+    if any((i != 0 for i in error_codes.values())):
+        print("Some subprocesses did not finish successfully!")
+        sys.exit(1)
+
+    return result
+
+
+def combine_result(qmin, result):
+    output = {}
+    nmstates = qmin["nmstates"]
+    natom = qmin["natom"]
+
+    if "h" in qmin:
+        output["energies"] = result["master"]["energies"]
+    if "dm" in qmin:
+        output["dipole"] = result["master"]["dipole"]
+
+    if "grad" in qmin:
+        output["grad"] = np.zeros(shape=(nmstates, natom, 3))
+        for job in result:
+            if "grad" in result[job]:
+                output["grad"] += result[job]["grad"]
+
+    if "nacdr" in qmin:
+        output["nacdr"] = np.zeros(shape=(nmstates, nmstates, natom, 3))
+        for job in result:
+            if "nacdr" in result[job]:
+                output["nacdr"] += result[job]["nacdr"]
+
+    return output
+
+
+def write_ham(qmin, result):
+    nmstates = qmin["nmstates"]
+
+    string = f"! 1 Hamiltonian Matrix ({nmstates}x{nmstates}, complex)\n"
+    string += f"{nmstates} {nmstates}\n"
+    for i in range(nmstates):
+        for j in range(nmstates):
+            if i != j:
+                string += f"{eformat(0.0, 9, 3)} {eformat(0.0, 9, 3)} "
+            else:
+                string += f"{eformat(result['energies'][i].real, 9, 3)} {eformat(result['energies'][i].imag, 9, 3)} "
+        string += "\n"
+    string += "\n"
+
+    return string
+
+
+def write_dm(qmin, result):
+    nmstates = qmin["nmstates"]
+    string = f"! 2 Dipole Moment Matrices (3x{nmstates}x{nmstates}, complex)\n"
+    for dipole_xyz in result["dipole"]:
+        string += f"{nmstates} {nmstates}\n"
+        for bra in dipole_xyz:
+            for element in bra:
+                string += (
+                    f"{eformat(element.real, 9, 3)} {eformat(element.imag, 9, 3)} "
+                )
+
+            string += "\n"
+
+    return string
+
+
+def write_grad(qmin, result):
+    states = qmin["states"]
+    nmstates = qmin["nmstates"]
+    natom = qmin["natom"]
+    string = f"! 3 Gradient Vectors ({nmstates}x{natom}x3, real)\n"
+    for idx, (imult, istate, ims) in enumerate(itnmstates(states)):
+        string += f"{natom} 3 ! {imult} {istate} {ims}\n"
+        for atom in result["grad"][idx]:
+            for coord in atom:
+                string += f"{eformat(coord, 9, 3)} "
+            string += "\n"
+
+    return string
+
+
+def write_nac(qmin, result):
+    states = qmin["states"]
+    nmstates = qmin["nmstates"]
+    natom = qmin["natom"]
+    string = f"! 5 Nonadiabatic couplings (ddr) ({nmstates}x{nmstates}x{natom}x3)\n"
+    i = 0
+    for imult, istate, ims in itnmstates(states):
+        j = 0
+        for jmult, jstate, jms in itnmstates(states):
+            string += f"{natom} {3} ! {imult} {istate} {ims} {jmult} {jstate} {jms}\n"
+            for atom in result["nacdr"][i][j]:
+                for coord in atom:
+                    string += f"{eformat(coord, 12, 3)} "
+                string += "\n"
+
+            j += 1
+        i += 1
+
+    return string
+
+
+def write_qmout_time(runtime):
+    return f"! 8 Runtime\n{eformat(runtime, 9, 3)}\n"
+
+
+def write_qmout(qmin, result, qmin_filename):
+    """Writes the requested quantities to the file which SHARC reads in. The filename is qmin_filename with everything after the first dot replaced by 'out'."""
+    if "." in qmin_filename:
+        idx = qmin_filename.find(".")
+        outfilename = qmin_filename[:idx] + ".out"
+
+    else:
+        outfilename = qmin_filename + ".out"
+
+    if PRINT:
+        print(f"===> Writing output to file {outfilename} in SHARC Format\n")
+
+    string = ""
+    if "h" in qmin:
+        string += write_ham(qmin, result)
+
+    if "dm" in qmin:
+        string += write_dm(qmin, result)
+
+    if "grad" in qmin:
+        string += write_grad(qmin, result)
+
+    if "nacdr" in qmin:
+        string += write_nac(qmin, result)
+
+    string += write_qmout_time(result["runtime"])
+    with open(os.path.join(qmin["pwd"], outfilename), "w") as f:
+        f.write(string)
+
+    return
+
+
+def cleanup_directory(dir):
+    if PRINT:
+        print(f"===> Removing directory {dir}\n")
+
+    try:
+        shutil.rmtree(dir)
+
+    except OSError:
+        print("fCould not remove directory {dir}")
+
+
+def main():
+    try:
+        env_print = os.getenv("SH2CAS_PRINT")
+        if env_print and env_print.lower() == "false":
+            global PRINT
+            PRINT = False
+
+        env_debug = os.getenv("SH2CAS_DEBUG")
+        if env_debug and env_debug.lower() == "true":
+            global DEBUG
+            DEBUG = True
+
+    except ValueError:
+        print(
+            "SH2CAS_PRINT or SH2CAS_DEBUG environment variables do no evaluate to booleans!"
+        )
+
+    if len(sys.argv) != 2:
+        print(
+            f"""Usage:
+./SHARC_PYSCF.py <qmin>
+version: {_version_}
+date: {_versiondate_}
+changelog: {_change_log_}"""
+        )
+        sys.exit(1)
+
+    qmin_filename = sys.argv[1]
+
+    print_header()
+    qmin = readqmin(qmin_filename)
+
+    qmin, joblist = generate_joblist(qmin)
+
+    result = run_jobs(joblist, qmin)
+    result = combine_result(qmin, result)
+
+    runtime = measure_time()
+    result["runtime"] = runtime
+
+    write_qmout(qmin, result, qmin_filename)
+
+    if not DEBUG:
+        cleanup_directory(qmin["scratchdir"])
+        if "cleanup" in qmin:
+            cleanup_directory(qmin["savedir"])
+
+    if PRINT or DEBUG:
+        print("#================ END ================#")
+
+
+if __name__ == "__main__":
+    main()
diff --git a/bin/setup_traj.py b/bin/setup_traj.py
index 666fa68..ed8aca1 100755
--- a/bin/setup_traj.py
+++ b/bin/setup_traj.py
@@ -27,7 +27,6 @@
 #
 # usage: python setup_traj.py
 
-import copy
 import math
 import sys
 import re
@@ -223,11 +222,20 @@ def all(iterable):
                       'dyson': ['wfoverlap'],
                       'nacdr': [],
                       'dipolegrad': [],
-                      'phases':  [],
                       'ktdc':    [],
                       'phases': [], },
          'pysharc': False
          },
+    11: {'script': 'SHARC_PYSCF.py',
+         'name': 'pyscf',
+         'description': 'PySCF (CASSCF, L-PDFT)',
+         'get_routine': 'get_PYSCF',
+         'prepare_routine': 'prepare_PYSCF',
+         'features': {'ktdc': [],
+                      'nacdr': [],
+         },
+         'pysharc': False
+         },
 }
 
 Method={
@@ -1353,7 +1361,7 @@ def get_general():
                     li.append(i)
             print('Please input one of the following: %s!' % li)
     INFOS['coupling'] = num
-    INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][Couplings[i]['name']])
+    INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][Couplings[num]['name']])
 
 
     # Phase tracking
@@ -2824,7 +2832,7 @@ def get_MOLCAS(INFOS):
         INFOS['molcas.guess'] = {}
 
 
-    print(centerstring('MOLCAS Ressource usage', 60, '-') + '\n')
+    print(centerstring('MOLCAS Resource usage', 60, '-') + '\n')
     print('''Please specify the amount of memory available to MOLCAS (in MB). For calculations including moderately-sized CASSCF calculations and less than 150 basis functions, around 2000 MB should be sufficient.
 ''')
     INFOS['molcas.mem'] = abs(question('MOLCAS memory:', int)[0])
@@ -4345,6 +4353,193 @@ def prepare_BAGEL(INFOS, iconddir):
     return
 
 
+# =============================================================================
+
+def checktemplate_PYSCF(filename, INFOS):
+    necessary = ['basis', 'ncas', 'nelecas', 'roots']
+    try:
+        with open(filename) as f:
+            data = f.readlines()
+    
+    except IOError:
+        print(f"Could not open template file {filename}")
+        return False
+    
+    valid = []
+    for i in necessary:
+        for line in data:
+            if i in re.sub('#.*$', '', line):
+                valid.append(True)
+            break
+        
+        else:
+            valid.append(False)
+
+    if not all(valid):
+        print(f"The template {filename} seems to be incomplete! It should contain: {str(necessary)}")
+        return False
+
+    roots_there = False
+    for line in data:
+        line = re.sub('#.*$', '', line).lower().split()
+        if len(line) == 0:
+            continue
+
+        if 'roots' in line[0]:
+            roots_there = True
+
+    if not roots_there:
+        for mult, state in enumerate(INFOS['states']):
+            if state <= 0:
+                continue
+
+            valid = []
+            for line in data:
+                if "spin" in re.sub('#.*$', '', line).lower():
+                    f = line.split()
+                    if int(f[1]) == mult + 1 :
+                        valid.append(True)
+                        break
+
+            else:
+                valid.append(False)
+        
+        if not all(valid):
+            string = f"The template {filename} seems to be incomplete! It should contain the keyword 'spin' for "
+            for mult, state in enumerate(INFOS['states']):
+                if state <= 0:
+                    continue
+                
+                string += f"{IToMult[mult+1]}, "
+            
+            string = string[:-2] + '!'
+            print(string)
+            return False
+
+    return True
+
+def get_PYSCF(INFOS):
+    """This routine asks for all questions specific to PySCF:
+        - scratch directory
+        - PYSCF>template
+        - 
+    """
+    string = '\n  ' + '=' * 80 + '\n'
+    string += '||' + centerstring('PySCF Interface setup', 80) + '||\n'
+    string += '  ' + '=' * 80 + '\n\n'
+    print(string)
+
+    print(centerstring('Scratch directory', 60, '-') + '\n')
+    print('Please specify an appropriate scratch directory. This will be used to temporally store the integrals. The scratch directory will be deleted after the calculation. Remember that this script cannot check whether the path is valid, since you may run the calculations on a different machine. The path will not be expanded by this script.')
+    INFOS['scratchdir'] = question('Path to scratch directory:', str)
+    print('')
+
+
+    print(centerstring('PySCF input template file', 60, '-') + '\n')
+    print("""Pleasespecify the path to the PYSCF.template file. This file must contain the following settings:
+
+basis <Basis set>
+ncas <Number of active orbitals>
+nelecas <Number of active electrons>
+roots <Number of roots for state-averaging>
+
+The PySCF interface will generate the appropriate PySCF input/script automatically. 
+""")
+    if os.path.isfile("PYSCF.template"):
+        if checktemplate_PYSCF("PYSCF.template", INFOS):
+            print("Valid file 'PYSCF.template' detected.")
+            usethisone = question("Use this template file?", bool, True)
+            if usethisone:
+                INFOS['pyscf.template'] = 'PYSCF.template'
+
+    if 'pyscf.template' not in INFOS:
+        while True:
+            filename = question("Template filename: ", str)
+            if not os.path.isfile(filename):
+                print(f"File {filename} does not exist!")
+            elif checktemplate_PYSCF(filename, INFOS):
+                break
+
+        INFOS['pyscf.template'] = filename
+
+    print("")
+
+
+    print(centerstring('Initial wave function: chkfile', 60, '-') + '\n')
+    print("Please specify the path to a PySCF chk file containing stuitable starting MOs for the CASSCF calculation. Please note that this script cannot check whether the wave function file and the input template are consistent!")
+
+    string = "Do you have initial wave function files for "
+    for mult, state in enumerate(INFOS['states']):
+        if state <= 0:
+            continue
+        
+        string += f"{IToMult[mult+1]}, "
+
+    string = string[:-2] + "?"
+    if question(string, bool, True):
+        while True:
+            filename = question("PySCF chkfile: ", str)
+            if not os.path.isfile(filename):
+                print(f"File {filename} does not exist!")
+
+            else:
+                INFOS['pyscf.guess'] = filename
+                break
+
+    else:
+        print("WARNING: Remember that CASSCF calculations may run very long and/or yield wrong results without proper starting MOs.")
+        time.sleep(2)
+        INFOS['pyscf.guess'] = None
+
+    print(centerstring("PySCF Resource usage", 60, '-'), '\n')
+    print("Please specify the amount of memory available to PySCF (in MB). For calculations including moderately-sized CASSCF calculations and less than 150 basis functions, around 2000 MB should be sufficient.")
+    INFOS['pyscf.mem'] = abs(question('PySCF memory:', int)[0])
+    print("Please specify the number of CPUs to be used by EACH calculation.")
+    INFOS['pyscf.ncpu'] = abs(question('Number of CPUs:', int)[0])
+    
+
+    if 'wfoverlap' in INFOS['needed']:
+        print('\n' + centerstring("Wfoverlap code setup", 60, '-') + '\n')
+        print('PySCF not currently interfaced to wfoverlap...aborting...')
+        quit(1)
+
+    
+    return INFOS
+
+def prepare_PYSCF(INFOS, iconddir):
+    string = f"""scratchdir {os.path.join(INFOS['scratchdir'], iconddir)}
+savedir {os.path.join(INFOS['copydir'], iconddir, 'restart')}
+memory {INFOS['pyscf.mem']}
+ncpu {INFOS['pyscf.ncpu']}"""
+    try:
+        with open(os.path.join(iconddir, "QM/PYSCF.resources"), 'w') as sh2cas:
+            sh2cas.write(string)
+
+    except IOError:
+        print(f"IOError during prepare_PYSCF, iconddir={iconddir}")
+        quit(1)
+
+    # Copy MOs and template
+    template_source = INFOS['pyscf.template']
+    template_target = os.path.join(iconddir, "QM/PYSCF.template")
+    shutil.copy(template_source, template_target)
+    if INFOS['pyscf.guess'] is not None:
+        chk_source = INFOS['pyscf.guess']
+        chk_target = os.path.join(iconddir, "QM/pyscf.init.chk")
+        shutil.copy(chk_source, chk_target)
+
+    runname = os.path.join(iconddir, "QM/runQM.sh")
+    with open(runname, 'w') as runscript:
+        runscript.write(f"""cd QM
+$SHARC/{Interfaces[INFOS['interface']]['script']} QM.in >> QM.log 2>> QM.err
+err=$?
+
+exit $err""")
+
+    os.chmod(runname, os.stat(runname).st_mode | stat.S_IXUSR)
+    
+    return
+
 # ======================================================================================================================
 # ======================================================================================================================
 # ======================================================================================================================
diff --git a/bin/tests.py b/bin/tests.py
index 3e3952a..28e89af 100755
--- a/bin/tests.py
+++ b/bin/tests.py
@@ -63,7 +63,7 @@
 versiondate = datetime.date(2023, 4, 1)
 
 
-INTERFACES = set(['MOLPRO', 'MOLCAS', 'COLUMBUS', 'Analytical', 'AMS-ADF', 'TURBOMOLE', 'GAUSSIAN', 'LVC', 'scripts', 'BAGEL', 'ORCA'])  # TODO: ???
+INTERFACES = set(['MOLPRO', 'MOLCAS', 'COLUMBUS', 'Analytical', 'AMS-ADF', 'TURBOMOLE', 'GAUSSIAN', 'LVC', 'scripts', 'BAGEL', 'ORCA', 'PYSCF'])  # TODO: ???
 OTHERENVS = set(['THEODORE', 'orca', 'TINKER', 'molcas', 'PYQUANTE'])
 
 INTERFACES = {'MOLPRO': 'MOLPRO',
@@ -76,7 +76,8 @@
               'LVC': 'LVC',
               'scripts': 'scripts',
               'BAGEL': 'BAGEL',
-              'ORCA': 'ORCA'
+              'ORCA': 'ORCA',
+              'PYSCF': 'PYSCF'
               }
 
 # ======================================================================================================================
@@ -296,7 +297,7 @@ def get_infos():
     string += '  ' + '=' * 80 + '\n'
     sys.stdout.write(string + '\n')
     for interface in INTERFACES:
-        if interface in INFOS['interfaces'] and interface not in ['Analytical', 'scripts', 'LVC']:
+        if interface in INFOS['interfaces'] and interface not in ['Analytical', 'scripts', 'LVC', 'PYSCF']:
             INFOS[interface] = env_or_question(interface, setenv=True)
     for i in INFOS['otherenvs']:
         INFOS[i] = env_or_question(i, setenv=True)
diff --git a/bin/wigner.py b/bin/wigner.py
index 9271932..57c0a3d 100755
--- a/bin/wigner.py
+++ b/bin/wigner.py
@@ -1113,11 +1113,11 @@ def determine_normal_modes_format(modes, molecule, nmodes, flag):
                 result[i][i] -= 1
             diagonalcheck[0].append(trace)
             # print all matrices
-            # for row in result:
-            #    string = ''
-            # for entry in row:
-            #  string += "%4.1f" % (float(entry))
-            # print(string)
+            for row in result:
+                string = ''
+                for entry in row:
+                    string += "% 5.2f" % (float(entry))
+                #print(string)
             if any([abs(i) > thresh for j in result for i in j]):
                 diagonalcheck[1].append(0)
             else:
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources
new file mode 100644
index 0000000..3f9e8eb
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources
@@ -0,0 +1,3 @@
+scratchdir $SCRADIR/WORK
+memory 2000
+ncpu 1
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template
new file mode 100644
index 0000000..b917037
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template
@@ -0,0 +1,5 @@
+basis sto-3g 
+ncas 2
+nelecas 2
+roots 3
+fix-spin-shift 1.0
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh b/tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh
new file mode 100755
index 0000000..65c6823
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh
@@ -0,0 +1,5 @@
+cd QM
+$SHARC/SHARC_PYSCF.py QM.in >> QM.log 2>> QM.err
+err=$?
+
+exit $err
\ No newline at end of file
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/geom b/tests/INPUT/PYSCF_CSDM_curvature/geom
new file mode 100644
index 0000000..10d8370
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/geom
@@ -0,0 +1,6 @@
+   C   6.0   0.00948524   0.00607177   0.00480395  12.00000000
+   C   6.0  -0.02390735  -0.02105357   2.52427887  12.00000000
+   H   1.0   1.68125179   0.12572922  -0.93911017   1.00782500
+   H   1.0   1.70733393  -0.03653636   3.35548200   1.00782500
+   H   1.0  -1.61347350   0.21352998   3.84975939   1.00782500
+   H   1.0  -1.60339067  -0.12433711  -1.16416690   1.00782500
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/input b/tests/INPUT/PYSCF_CSDM_curvature/input
new file mode 100644
index 0000000..9889569
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/input
@@ -0,0 +1,32 @@
+printlevel 1
+
+geomfile "geom"
+veloc external
+velocfile "veloc"
+
+nstates 3
+actstates 3
+state 2 mch
+coeff auto
+rngseed -29053
+
+ezero     -78.0559336700
+tmax 3.00000
+stepsize 0.100000
+nsubsteps 250
+integrator fvv
+
+method scp
+surf diagonal
+coupling ktdc
+pointer_basis diag
+neom_rep diag
+neom gdiff
+nogradcorrect
+decoherence_scheme dom
+switching_procedure CSDM
+decotime_method csdm
+nospinorbit
+output_format ascii
+output_dat_steps 1
+ktdc_method gradient
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/run.sh b/tests/INPUT/PYSCF_CSDM_curvature/run.sh
new file mode 100755
index 0000000..58a0c91
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/run.sh
@@ -0,0 +1,20 @@
+#/bin/bash
+
+# $PRIMARYDIR and SCRADIR are set
+COPY_DIR=$SCRADIR/TRAJ
+PRIMARYDIR=$(pwd)
+
+mkdir -p $COPY_DIR
+cp -r $PRIMARYDIR/* $COPY_DIR
+cd $COPY_DIR
+
+$SHARC/sharc.x input
+err=$?
+
+cp $COPY_DIR/output.* $PRIMARYDIR
+if [ ! $err == 0 ];
+then
+  cp $COPY_DIR/QM/* $PRIMARYDIR/QM/
+fi
+rm -r $COPY_DIR
+exit $err
diff --git a/tests/INPUT/PYSCF_CSDM_curvature/veloc b/tests/INPUT/PYSCF_CSDM_curvature/veloc
new file mode 100644
index 0000000..1c4d194
--- /dev/null
+++ b/tests/INPUT/PYSCF_CSDM_curvature/veloc
@@ -0,0 +1,6 @@
+            -0.00022112  -0.00005263   0.00004835
+             0.00001724  -0.00013378   0.00010098
+             0.00144476   0.00177135  -0.00067518
+             0.00028479  -0.00060285   0.00055561
+             0.00062994   0.00179164  -0.00008854
+             0.00006806  -0.00074055  -0.00156991
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources
new file mode 100644
index 0000000..3f9e8eb
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources
@@ -0,0 +1,3 @@
+scratchdir $SCRADIR/WORK
+memory 2000
+ncpu 1
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template
new file mode 100644
index 0000000..1d24339
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template
@@ -0,0 +1,9 @@
+basis sto-3g 
+ncas 2
+nelecas 2
+roots 3
+
+method l-pdft
+pdft-functional tpbe
+grids-level 3
+fix-spin-shift 1.0
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh
new file mode 100755
index 0000000..f2292dd
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh
@@ -0,0 +1,5 @@
+cd QM
+~/Developer/sharc/bin/SHARC_PYSCF.py QM.in >> QM.log 2>> QM.err
+err=$?
+
+exit $err
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom
new file mode 100644
index 0000000..10d8370
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom
@@ -0,0 +1,6 @@
+   C   6.0   0.00948524   0.00607177   0.00480395  12.00000000
+   C   6.0  -0.02390735  -0.02105357   2.52427887  12.00000000
+   H   1.0   1.68125179   0.12572922  -0.93911017   1.00782500
+   H   1.0   1.70733393  -0.03653636   3.35548200   1.00782500
+   H   1.0  -1.61347350   0.21352998   3.84975939   1.00782500
+   H   1.0  -1.60339067  -0.12433711  -1.16416690   1.00782500
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/input b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/input
new file mode 100644
index 0000000..9889569
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/input
@@ -0,0 +1,32 @@
+printlevel 1
+
+geomfile "geom"
+veloc external
+velocfile "veloc"
+
+nstates 3
+actstates 3
+state 2 mch
+coeff auto
+rngseed -29053
+
+ezero     -78.0559336700
+tmax 3.00000
+stepsize 0.100000
+nsubsteps 250
+integrator fvv
+
+method scp
+surf diagonal
+coupling ktdc
+pointer_basis diag
+neom_rep diag
+neom gdiff
+nogradcorrect
+decoherence_scheme dom
+switching_procedure CSDM
+decotime_method csdm
+nospinorbit
+output_format ascii
+output_dat_steps 1
+ktdc_method gradient
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh
new file mode 100755
index 0000000..58a0c91
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh
@@ -0,0 +1,20 @@
+#/bin/bash
+
+# $PRIMARYDIR and SCRADIR are set
+COPY_DIR=$SCRADIR/TRAJ
+PRIMARYDIR=$(pwd)
+
+mkdir -p $COPY_DIR
+cp -r $PRIMARYDIR/* $COPY_DIR
+cd $COPY_DIR
+
+$SHARC/sharc.x input
+err=$?
+
+cp $COPY_DIR/output.* $PRIMARYDIR
+if [ ! $err == 0 ];
+then
+  cp $COPY_DIR/QM/* $PRIMARYDIR/QM/
+fi
+rm -r $COPY_DIR
+exit $err
diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc
new file mode 100644
index 0000000..1c4d194
--- /dev/null
+++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc
@@ -0,0 +1,6 @@
+            -0.00022112  -0.00005263   0.00004835
+             0.00001724  -0.00013378   0.00010098
+             0.00144476   0.00177135  -0.00067518
+             0.00028479  -0.00060285   0.00055561
+             0.00062994   0.00179164  -0.00008854
+             0.00006806  -0.00074055  -0.00156991
diff --git a/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources
new file mode 100644
index 0000000..3f9e8eb
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources
@@ -0,0 +1,3 @@
+scratchdir $SCRADIR/WORK
+memory 2000
+ncpu 1
diff --git a/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template
new file mode 100644
index 0000000..b917037
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template
@@ -0,0 +1,5 @@
+basis sto-3g 
+ncas 2
+nelecas 2
+roots 3
+fix-spin-shift 1.0
diff --git a/tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh b/tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh
new file mode 100755
index 0000000..65c6823
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh
@@ -0,0 +1,5 @@
+cd QM
+$SHARC/SHARC_PYSCF.py QM.in >> QM.log 2>> QM.err
+err=$?
+
+exit $err
\ No newline at end of file
diff --git a/tests/INPUT/PYSCF_tsh_ddr/geom b/tests/INPUT/PYSCF_tsh_ddr/geom
new file mode 100644
index 0000000..10d8370
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/geom
@@ -0,0 +1,6 @@
+   C   6.0   0.00948524   0.00607177   0.00480395  12.00000000
+   C   6.0  -0.02390735  -0.02105357   2.52427887  12.00000000
+   H   1.0   1.68125179   0.12572922  -0.93911017   1.00782500
+   H   1.0   1.70733393  -0.03653636   3.35548200   1.00782500
+   H   1.0  -1.61347350   0.21352998   3.84975939   1.00782500
+   H   1.0  -1.60339067  -0.12433711  -1.16416690   1.00782500
diff --git a/tests/INPUT/PYSCF_tsh_ddr/input b/tests/INPUT/PYSCF_tsh_ddr/input
new file mode 100644
index 0000000..a64048f
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/input
@@ -0,0 +1,34 @@
+printlevel 1
+
+geomfile "geom"
+veloc external
+velocfile "veloc"
+
+nstates 3
+actstates 3
+state 2 mch
+coeff auto
+rngseed -15157
+
+ezero     -78.0559336700
+tmax 3.000000
+stepsize 0.100000
+nsubsteps 200
+integrator fvv
+
+method tsh
+surf diagonal
+coupling nacdr
+nogradcorrect
+ekincorrect parallel_vel
+reflect_frustrated none
+decoherence_scheme edc
+decoherence_param 0.1
+hopping_procedure sharc
+grad_select
+eselect 0.001000
+select_directly
+nospinorbit
+output_format ascii
+output_dat_steps 1
+nophases_from_interface
diff --git a/tests/INPUT/PYSCF_tsh_ddr/run.sh b/tests/INPUT/PYSCF_tsh_ddr/run.sh
new file mode 100755
index 0000000..58a0c91
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/run.sh
@@ -0,0 +1,20 @@
+#/bin/bash
+
+# $PRIMARYDIR and SCRADIR are set
+COPY_DIR=$SCRADIR/TRAJ
+PRIMARYDIR=$(pwd)
+
+mkdir -p $COPY_DIR
+cp -r $PRIMARYDIR/* $COPY_DIR
+cd $COPY_DIR
+
+$SHARC/sharc.x input
+err=$?
+
+cp $COPY_DIR/output.* $PRIMARYDIR
+if [ ! $err == 0 ];
+then
+  cp $COPY_DIR/QM/* $PRIMARYDIR/QM/
+fi
+rm -r $COPY_DIR
+exit $err
diff --git a/tests/INPUT/PYSCF_tsh_ddr/veloc b/tests/INPUT/PYSCF_tsh_ddr/veloc
new file mode 100644
index 0000000..1c4d194
--- /dev/null
+++ b/tests/INPUT/PYSCF_tsh_ddr/veloc
@@ -0,0 +1,6 @@
+            -0.00022112  -0.00005263   0.00004835
+             0.00001724  -0.00013378   0.00010098
+             0.00144476   0.00177135  -0.00067518
+             0.00028479  -0.00060285   0.00055561
+             0.00062994   0.00179164  -0.00008854
+             0.00006806  -0.00074055  -0.00156991
diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.dat b/tests/RESULTS/PYSCF_CSDM_curvature/output.dat
new file mode 100644
index 0000000..421ff10
--- /dev/null
+++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.dat
@@ -0,0 +1,1653 @@
+SHARC_version   3.0
+ method           1
+ integrator           2
+ maxmult           1
+ nstates_m    3
+ natom           6
+ dtstep   4.1341373789560745     
+ nsteps          30
+ nsubsteps         250
+ ezero  -78.055933670000002     
+ write_overlap           0
+ write_grad           0
+ write_nacdr           0
+ write_property1d           0
+ write_property2d           0
+ n_property1d           1
+ n_property2d           1
+ laser           0
+************************************* End of settings *************************************
+! Atomic numbers
+ 0.6000000000000E+001
+ 0.6000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+! Elements
+ C 
+ C 
+ H 
+ H 
+ H 
+ H 
+! Atomic masses
+ 0.2187466181995E+005
+ 0.2187466181995E+005
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+********************************* End of header array data ********************************
+! 0 Step
+           0
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9598757700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1458717660000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1651564580000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5348506693000E-002  0.0000000000000E+000     0.1427228033000E-001  0.0000000000000E+000     0.4216056545000E-002  0.0000000000000E+000
+ 0.1427228033000E-001  0.0000000000000E+000     0.1322862489000E-001  0.0000000000000E+000    -0.2338188865000E-001  0.0000000000000E+000
+ 0.4216056545000E-002  0.0000000000000E+000    -0.2338188865000E-001  0.0000000000000E+000     0.2254911059000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1860771089000E-001  0.0000000000000E+000     0.5057201450000E-001  0.0000000000000E+000     0.1101467630000E-001  0.0000000000000E+000
+ 0.5057201450000E-001  0.0000000000000E+000     0.3900678423000E-001  0.0000000000000E+000    -0.8299413914000E-001  0.0000000000000E+000
+ 0.1101467630000E-001  0.0000000000000E+000    -0.8299413914000E-001  0.0000000000000E+000     0.6451606412000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.8436800911000E-002  0.0000000000000E+000    -0.1259853127000E+001  0.0000000000000E+000     0.8512110162000E-002  0.0000000000000E+000
+-0.1259853127000E+001  0.0000000000000E+000     0.4259879621000E-001  0.0000000000000E+000     0.2077891644000E+001  0.0000000000000E+000
+ 0.8512110162000E-002  0.0000000000000E+000     0.2077891644000E+001  0.0000000000000E+000    -0.5100976082000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.1000000000000E+001  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+-0.1230000000000E+003
+-0.1230000000000E+003
+-0.1230000000000E+003
+! 7 Ekin (a.u.)
+ 0.1290366065922E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.0000000000000E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+ 0.9485240000000E-002  0.6071770000000E-002  0.4803950000000E-002
+-0.2390735000000E-001 -0.2105357000000E-001  0.2524278870000E+001
+ 0.1681251790000E+001  0.1257292200000E+000 -0.9391101700000E+000
+ 0.1707333930000E+001 -0.3653636000000E-001  0.3355482000000E+001
+-0.1613473500000E+001  0.2135299800000E+000  0.3849759390000E+001
+-0.1603390670000E+001 -0.1243371100000E+000 -0.1164166900000E+001
+! 12 Velocities in a.u.
+-0.2211200000000E-003 -0.5263000000000E-004  0.4835000000000E-004
+ 0.1724000000000E-004 -0.1337800000000E-003  0.1009800000000E-003
+ 0.1444760000000E-002  0.1771350000000E-002 -0.6751800000000E-003
+ 0.2847900000000E-003 -0.6028500000000E-003  0.5556100000000E-003
+ 0.6299400000000E-003  0.1791640000000E-002 -0.8854000000000E-004
+ 0.6806000000000E-004 -0.7405500000000E-003 -0.1569910000000E-002
+! 0 Step
+           1
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9596181200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1456910190000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1649776210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5643284661000E-002  0.0000000000000E+000     0.1341558644000E-001  0.0000000000000E+000     0.4582251638000E-002  0.0000000000000E+000
+ 0.1341558644000E-001  0.0000000000000E+000     0.1429086268000E-001  0.0000000000000E+000    -0.2194251816000E-001  0.0000000000000E+000
+ 0.4582251638000E-002  0.0000000000000E+000    -0.2194251816000E-001  0.0000000000000E+000     0.2413043351000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1963024158000E-001  0.0000000000000E+000     0.5100451639000E-001  0.0000000000000E+000     0.1160458529000E-001  0.0000000000000E+000
+ 0.5100451639000E-001  0.0000000000000E+000     0.4131937688000E-001  0.0000000000000E+000    -0.8361055321000E-001  0.0000000000000E+000
+ 0.1160458529000E-001  0.0000000000000E+000    -0.8361055321000E-001  0.0000000000000E+000     0.6754776482000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.7263234084000E-002  0.0000000000000E+000    -0.1255298346000E+001  0.0000000000000E+000     0.7236666619000E-002  0.0000000000000E+000
+-0.1255298346000E+001  0.0000000000000E+000     0.3673011493000E-001  0.0000000000000E+000     0.2067228350000E+001  0.0000000000000E+000
+ 0.7236666619000E-002  0.0000000000000E+000     0.2067228350000E+001  0.0000000000000E+000    -0.4589510908000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9673099107181E+000  0.2535971936488E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1471122115865E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5478125947647E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.8550873018420E-002  0.5856556462093E-002  0.4968237328034E-002
+-0.2386025014282E-001 -0.2160840889820E-001  0.2524740701013E+001
+ 0.1687481719155E+001  0.1332820043201E+000 -0.9420727270089E+000
+ 0.1708795144233E+001 -0.3924487075273E-001  0.3357996372189E+001
+-0.1610807193933E+001  0.2211202179780E+000  0.3849313883299E+001
+-0.1603183640628E+001 -0.1276025817451E+000 -0.1170728181805E+001
+! 12 Velocities in a.u.
+-0.2306082519594E-003 -0.5148142780355E-004  0.3115900294495E-004
+ 0.5707551916656E-005 -0.1346935584719E-003  0.1220962743041E-003
+ 0.1564108312192E-002  0.1883172918247E-002 -0.7553991458824E-003
+ 0.4206135466743E-003 -0.7080715423671E-003  0.6602557450290E-003
+ 0.6594494692608E-003  0.1881321939378E-002 -0.1261443476412E-003
+ 0.3366855405789E-004 -0.8396315835001E-003 -0.1603469856789E-002
+! 0 Step
+           2
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9593674700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1454946350000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1647781770000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5906768284000E-002  0.0000000000000E+000     0.1254549995000E-001  0.0000000000000E+000     0.4993462441000E-002  0.0000000000000E+000
+ 0.1254549995000E-001  0.0000000000000E+000     0.1541096467000E-001  0.0000000000000E+000    -0.2048626035000E-001  0.0000000000000E+000
+ 0.4993462441000E-002  0.0000000000000E+000    -0.2048626035000E-001  0.0000000000000E+000     0.2587990461000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2064091818000E-001  0.0000000000000E+000     0.5141065881000E-001  0.0000000000000E+000     0.1220535626000E-001  0.0000000000000E+000
+ 0.5141065881000E-001  0.0000000000000E+000     0.4365089299000E-001  0.0000000000000E+000    -0.8418256465000E-001  0.0000000000000E+000
+ 0.1220535626000E-001  0.0000000000000E+000    -0.8418256465000E-001  0.0000000000000E+000     0.7062225787000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.6065139887000E-002  0.0000000000000E+000    -0.1250292337000E+001  0.0000000000000E+000     0.5957410335000E-002  0.0000000000000E+000
+-0.1250292337000E+001  0.0000000000000E+000     0.3087139274000E-001  0.0000000000000E+000     0.2055772387000E+001  0.0000000000000E+000
+ 0.5957410335000E-002  0.0000000000000E+000     0.2055772387000E+001  0.0000000000000E+000    -0.4095308415000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.8675252348977E+000  0.4973931712597E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1667361727464E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9103701158763E-001
+! 10 Runtime (sec)
+           1
+! 11 Geometry in a.u.
+ 0.7578507611358E-002  0.5646107409991E-002  0.5061581197531E-002
+-0.2386015839256E-001 -0.2216725334957E-001  0.2525288395543E+001
+ 0.1694184267276E+001  0.1412998111047E+000 -0.9453560176900E+000
+ 0.1710811678371E+001 -0.4239089006055E-001  0.3360941175910E+001
+-0.1608020990599E+001  0.2290852667029E+000  0.3848716393875E+001
+-0.1603112289144E+001 -0.1312794146278E+000 -0.1177424829342E+001
+! 12 Velocities in a.u.
+-0.2394871045315E-003 -0.5032047885233E-004  0.1404266987896E-004
+-0.5458530301348E-005 -0.1357202349826E-003  0.1425036929360E-003
+ 0.1673136228907E-002  0.1996195625347E-002 -0.8302171307632E-003
+ 0.5529808419018E-003 -0.8144451716739E-003  0.7636206505118E-003
+ 0.6878888210828E-003  0.1972945100324E-002 -0.1619789707872E-003
+ 0.2505602409412E-005 -0.9395025812380E-003 -0.1635368547532E-002
+! 0 Step
+           3
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9591425700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1452845810000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1645593180000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6125649150000E-002  0.0000000000000E+000     0.1166028071000E-001  0.0000000000000E+000     0.5452631348000E-002  0.0000000000000E+000
+ 0.1166028071000E-001  0.0000000000000E+000     0.1658198806000E-001  0.0000000000000E+000    -0.1901130512000E-001  0.0000000000000E+000
+ 0.5452631348000E-002  0.0000000000000E+000    -0.1901130512000E-001  0.0000000000000E+000     0.2779748994000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2164163223000E-001  0.0000000000000E+000     0.5179427361000E-001  0.0000000000000E+000     0.1280884973000E-001  0.0000000000000E+000
+ 0.5179427361000E-001  0.0000000000000E+000     0.4598644944000E-001  0.0000000000000E+000    -0.8471831515000E-001  0.0000000000000E+000
+ 0.1280884973000E-001  0.0000000000000E+000    -0.8471831515000E-001  0.0000000000000E+000     0.7371130851000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.4851691580000E-002  0.0000000000000E+000    -0.1244829433000E+001  0.0000000000000E+000     0.4673564806000E-002  0.0000000000000E+000
+-0.1244829433000E+001  0.0000000000000E+000     0.2503971859000E-001  0.0000000000000E+000     0.2043557663000E+001  0.0000000000000E+000
+ 0.4673564806000E-002  0.0000000000000E+000     0.2043557663000E+001  0.0000000000000E+000    -0.3622450948000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.7015772639800E+000  0.7125933922415E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1877295299081E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8255314849622E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.6570727837177E-002  0.5440492916992E-002  0.5084345980928E-002
+-0.2390538277112E-001 -0.2273058109125E-001  0.2525918960700E+001
+ 0.1701315669203E+001  0.1497870982210E+000 -0.9489371903548E+000
+ 0.1713367341770E+001 -0.4597892720738E-001  0.3364310197538E+001
+-0.1605119540158E+001  0.2374330701497E+000  0.3847974596663E+001
+-0.1603162923619E+001 -0.1353706472225E+000 -0.1184249858287E+001
+! 12 Velocities in a.u.
+-0.2477277621945E-003 -0.4913770953434E-004 -0.2972649295739E-005
+-0.1617588441361E-004 -0.1368642797950E-003  0.1621753361787E-003
+ 0.1771361013063E-002  0.2110163359253E-002 -0.8994093133393E-003
+ 0.6809955933932E-003 -0.9218411483792E-003  0.8652642523814E-003
+ 0.7151564084980E-003  0.2066458515485E-002 -0.1958793890370E-003
+-0.2527171507814E-004 -0.1040048839673E-002 -0.1665547945177E-002
+! 0 Step
+           4
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9589624000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1450627110000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1643224200000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6295113830000E-002  0.0000000000000E+000     0.1076124722000E-001  0.0000000000000E+000     0.5961673788000E-002  0.0000000000000E+000
+ 0.1076124722000E-001  0.0000000000000E+000     0.1780366169000E-001  0.0000000000000E+000    -0.1752059507000E-001  0.0000000000000E+000
+ 0.5961673788000E-002  0.0000000000000E+000    -0.1752059507000E-001  0.0000000000000E+000     0.2988828599000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2263090285000E-001  0.0000000000000E+000     0.5215320786000E-001  0.0000000000000E+000     0.1341647373000E-001  0.0000000000000E+000
+ 0.5215320786000E-001  0.0000000000000E+000     0.4832642242000E-001  0.0000000000000E+000    -0.8521490665000E-001  0.0000000000000E+000
+ 0.1341647373000E-001  0.0000000000000E+000    -0.8521490665000E-001  0.0000000000000E+000     0.7682108674000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.3629406737000E-002  0.0000000000000E+000    -0.1238896666000E+001  0.0000000000000E+000     0.3391498209000E-002  0.0000000000000E+000
+-0.1238896666000E+001  0.0000000000000E+000     0.1926555034000E-001  0.0000000000000E+000     0.2030587169000E+001  0.0000000000000E+000
+ 0.3391498209000E-002  0.0000000000000E+000     0.2030587169000E+001  0.0000000000000E+000    -0.3174279911000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.4759842179436E+000  0.8794538215669E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2099048174473E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7386068100069E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.5530226408371E-002  0.5239823326586E-002  0.5037002516395E-002
+-0.2399390504934E-001 -0.2329888481946E-001  0.2526629305781E+001
+ 0.1708830366828E+001  0.1587472215431E+000 -0.9527925810126E+000
+ 0.1716442337046E+001 -0.5001292595850E-001  0.3368095418487E+001
+-0.1602107880919E+001  0.2461713134847E+000  0.3847096809267E+001
+-0.1603321242628E+001 -0.1398788241959E+000 -0.1191196037375E+001
+! 12 Velocities in a.u.
+-0.2553078174546E-003 -0.4792388662855E-004 -0.1986165268137E-004
+-0.2636797898067E-004 -0.1381295243325E-003  0.1810899583038E-003
+ 0.1858400455234E-002  0.2224802310525E-002 -0.9628046080732E-003
+ 0.8038101047806E-003 -0.1030110222683E-002  0.9647602824519E-003
+ 0.7411637822777E-003  0.2161792551822E-002 -0.2276985873933E-003
+-0.4952309235707E-004 -0.1141140484394E-002 -0.1693948178278E-002
+! 0 Step
+           5
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9588456200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1448309300000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1640687450000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6408659306000E-002  0.0000000000000E+000     0.9848651912000E-002  0.0000000000000E+000     0.6522167819000E-002  0.0000000000000E+000
+ 0.9848651912000E-002  0.0000000000000E+000     0.1907329082000E-001  0.0000000000000E+000    -0.1601536218000E-001  0.0000000000000E+000
+ 0.6522167819000E-002  0.0000000000000E+000    -0.1601536218000E-001  0.0000000000000E+000     0.3215371089000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2360938889000E-001  0.0000000000000E+000     0.5248734373000E-001  0.0000000000000E+000     0.1402705176000E-001  0.0000000000000E+000
+ 0.5248734373000E-001  0.0000000000000E+000     0.5066802448000E-001  0.0000000000000E+000    -0.8567336586000E-001  0.0000000000000E+000
+ 0.1402705176000E-001  0.0000000000000E+000    -0.8567336586000E-001  0.0000000000000E+000     0.7994862222000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.2405247496000E-002  0.0000000000000E+000    -0.1232485093000E+001  0.0000000000000E+000     0.2115258864000E-002  0.0000000000000E+000
+-0.1232485093000E+001  0.0000000000000E+000     0.1357192144000E-001  0.0000000000000E+000     0.2016880588000E+001  0.0000000000000E+000
+ 0.2115258864000E-002  0.0000000000000E+000     0.2016880588000E+001  0.0000000000000E+000    -0.2753347262000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.2037424396249E+000  0.9790245238479E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2330704350855E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9921541943175E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.4459772654620E-002  0.5044245054881E-002  0.4920124379412E-002
+-0.2412340046615E-001 -0.2387267395061E-001  0.2527416262231E+001
+ 0.1716681434777E+001  0.1681823750065E+000 -0.9568979233925E+000
+ 0.1720013464569E+001 -0.5449616155946E-001  0.3372287100629E+001
+-0.1598991394365E+001  0.2553073649378E+000  0.3846091922181E+001
+-0.1603572394154E+001 -0.1448059102849E+000 -0.1198255887251E+001
+! 12 Velocities in a.u.
+-0.2622120873653E-003 -0.4667068574073E-004 -0.3660005128403E-004
+-0.3596369994960E-004 -0.1395200175797E-003  0.1992310958321E-003
+ 0.1933972560483E-002  0.2339826555060E-002 -0.1020281941764E-002
+ 0.9206308510866E-003 -0.1139081753536E-002  0.1061704405318E-002
+ 0.7658340187260E-003  0.2258864232219E-002 -0.2573068091450E-003
+-0.7012360942740E-004 -0.1242630161822E-002 -0.1720508918320E-002
+! 0 Step
+           6
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9588091000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1445913330000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1637995130000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6458566490000E-002  0.0000000000000E+000     0.8922211335000E-002  0.0000000000000E+000     0.7135345375000E-002  0.0000000000000E+000
+ 0.8922211335000E-002  0.0000000000000E+000     0.2038594447000E-001  0.0000000000000E+000    -0.1449599806000E-001  0.0000000000000E+000
+ 0.7135345375000E-002  0.0000000000000E+000    -0.1449599806000E-001  0.0000000000000E+000     0.3459164919000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2458063950000E-001  0.0000000000000E+000     0.5279420735000E-001  0.0000000000000E+000     0.1463716878000E-001  0.0000000000000E+000
+ 0.5279420735000E-001  0.0000000000000E+000     0.5300626979000E-001  0.0000000000000E+000    -0.8609170914000E-001  0.0000000000000E+000
+ 0.1463716878000E-001  0.0000000000000E+000    -0.8609170914000E-001  0.0000000000000E+000     0.8308321944000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1185023588000E-002  0.0000000000000E+000    -0.1225597176000E+001  0.0000000000000E+000     0.8471230174000E-003  0.0000000000000E+000
+-0.1225597176000E+001  0.0000000000000E+000     0.7975689217000E-002  0.0000000000000E+000     0.2002494169000E+001  0.0000000000000E+000
+ 0.8471230174000E-003  0.0000000000000E+000     0.2002494169000E+001  0.0000000000000E+000    -0.2362289587000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9532415006023E-001  0.9954462850477E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2570347952589E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9324803949671E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.3362184825189E-002  0.4853937273742E-002  0.4734383236225E-002
+-0.2429126280184E-001 -0.2445247465903E-001  0.2528276603222E+001
+ 0.1724820983332E+001  0.1780935503862E+000 -0.9612285524376E+000
+ 0.1724054365873E+001 -0.5943116686846E-001  0.3376873882222E+001
+-0.1595775754833E+001  0.2648482235975E+000  0.3844969325871E+001
+-0.1603901043898E+001 -0.1501532317963E+000 -0.1205421677835E+001
+! 12 Velocities in a.u.
+-0.2684318301774E-003 -0.4537061441526E-004 -0.5316543148842E-004
+-0.4489834867755E-004 -0.1410397707810E-003  0.2165876178325E-003
+ 0.1997889959420E-002  0.2454943898015E-002 -0.1071767793749E-002
+ 0.1030725992496E-002 -0.1248570222993E-002  0.1155716398242E-002
+ 0.7891032354797E-003  0.2357579786104E-002 -0.2845936911731E-003
+-0.8696461691698E-004 -0.1344358874662E-002 -0.1745168167360E-002
+! 0 Step
+           7
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9588712300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1443454900000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1635160470000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6443866811000E-002  0.0000000000000E+000     0.7983125185000E-002  0.0000000000000E+000     0.7800283761000E-002  0.0000000000000E+000
+ 0.7983125185000E-002  0.0000000000000E+000     0.2173977437000E-001  0.0000000000000E+000    -0.1296497004000E-001  0.0000000000000E+000
+ 0.7800283761000E-002  0.0000000000000E+000    -0.1296497004000E-001  0.0000000000000E+000     0.3719894041000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2553953917000E-001  0.0000000000000E+000     0.5307773581000E-001  0.0000000000000E+000     0.1524884886000E-001  0.0000000000000E+000
+ 0.5307773581000E-001  0.0000000000000E+000     0.5533961483000E-001  0.0000000000000E+000    -0.8647664193000E-001  0.0000000000000E+000
+ 0.1524884886000E-001  0.0000000000000E+000    -0.8647664193000E-001  0.0000000000000E+000     0.8622767630000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2277184374000E-004  0.0000000000000E+000    -0.1218213235000E+001  0.0000000000000E+000    -0.4094635829000E-003  0.0000000000000E+000
+-0.1218213235000E+001  0.0000000000000E+000     0.2490497825000E-002  0.0000000000000E+000     0.1987402265000E+001  0.0000000000000E+000
+-0.4094635829000E-003  0.0000000000000E+000     0.1987402265000E+001  0.0000000000000E+000    -0.1999121278000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.3950774338844E+000  0.9186478222013E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2816102352637E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2077607435314E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.2240304528944E-002  0.4669108348960E-002  0.4480537984243E-002
+-0.2449463234919E-001 -0.2503882952722E-001  0.2529207068164E+001
+ 0.1733200537897E+001  0.1884805256705E+000 -0.9657595939879E+000
+ 0.1728535790275E+001 -0.6481968321771E-001  0.3381842881352E+001
+-0.1592466872002E+001  0.2748004823730E+000  0.3843738823348E+001
+-0.1604291441500E+001 -0.1559214388338E+000 -0.1212685417157E+001
+! 12 Velocities in a.u.
+-0.2739641530160E-003 -0.4401704248840E-004 -0.6953624339469E-004
+-0.5311434079699E-004 -0.1426926164072E-003  0.2331520309664E-003
+ 0.2050053696173E-002  0.2569860508433E-002 -0.1117233858880E-002
+ 0.1133432609667E-002 -0.1358379426091E-002  0.1246445666119E-002
+ 0.8109214689536E-003  0.2457836875556E-002 -0.3094662710776E-003
+-0.9995436822011E-004 -0.1446159970641E-002 -0.1767863966927E-002
+! 0 Step
+           8
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9590462900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1440953440000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1632193570000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6359142358000E-002  0.0000000000000E+000     0.7031503315000E-002  0.0000000000000E+000     0.8516384307000E-002  0.0000000000000E+000
+ 0.7031503315000E-002  0.0000000000000E+000     0.2312809880000E-001  0.0000000000000E+000    -0.1142315768000E-001  0.0000000000000E+000
+ 0.8516384307000E-002  0.0000000000000E+000    -0.1142315768000E-001  0.0000000000000E+000     0.3996722526000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2648987807000E-001  0.0000000000000E+000     0.5333620569000E-001  0.0000000000000E+000     0.1585840050000E-001  0.0000000000000E+000
+ 0.5333620569000E-001  0.0000000000000E+000     0.5766240865000E-001  0.0000000000000E+000    -0.8682777653000E-001  0.0000000000000E+000
+ 0.1585840050000E-001  0.0000000000000E+000    -0.8682777653000E-001  0.0000000000000E+000     0.8936800138000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1212829223000E-002  0.0000000000000E+000    -0.1210341038000E+001  0.0000000000000E+000    -0.1653809723000E-002  0.0000000000000E+000
+-0.1210341038000E+001  0.0000000000000E+000    -0.2876255247000E-002  0.0000000000000E+000     0.1971673234000E+001  0.0000000000000E+000
+-0.1653809723000E-002  0.0000000000000E+000     0.1971673234000E+001  0.0000000000000E+000    -0.1664216620000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.6646968353802E+000  0.7471131889048E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3066165489276E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9079557364141E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.1096973934234E-002  0.4489992272417E-002  0.4159438470205E-002
+-0.2473042676513E-001 -0.2563229641741E-001  0.2530204368274E+001
+ 0.1741771390561E+001  0.1993418631594E+000 -0.9704661489517E+000
+ 0.1733425898110E+001 -0.7066262118887E-001  0.3387179837460E+001
+-0.1589070833321E+001  0.2851702941948E+000  0.3842410573714E+001
+-0.1604727494078E+001 -0.1621104797774E+000 -0.1220038862848E+001
+! 12 Velocities in a.u.
+-0.2788113613252E-003 -0.4260423344390E-004 -0.8569161616088E-004
+-0.6056161487138E-004 -0.1444821193921E-003  0.2489198203080E-003
+ 0.2090446371991E-002  0.2684285445931E-002 -0.1156693721914E-002
+ 0.1228160973296E-002 -0.1468306436579E-002  0.1333574050379E-002
+ 0.8312529785922E-003  0.2559526893114E-002 -0.3318487076956E-003
+-0.1090186171604E-003 -0.1547862684842E-002 -0.1788535161959E-002
+! 0 Step
+           9
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9593478200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1438425930000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1629104340000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6202049654000E-002  0.0000000000000E+000     0.6067635312000E-002  0.0000000000000E+000     0.9281694230000E-002  0.0000000000000E+000
+ 0.6067635312000E-002  0.0000000000000E+000     0.2454450573000E-001  0.0000000000000E+000    -0.9871514691000E-002  0.0000000000000E+000
+ 0.9281694230000E-002  0.0000000000000E+000    -0.9871514691000E-002  0.0000000000000E+000     0.4288543263000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2743272679000E-001  0.0000000000000E+000     0.5357045697000E-001  0.0000000000000E+000     0.1646375822000E-001  0.0000000000000E+000
+ 0.5357045697000E-001  0.0000000000000E+000     0.5996976781000E-001  0.0000000000000E+000    -0.8714838071000E-001  0.0000000000000E+000
+ 0.1646375822000E-001  0.0000000000000E+000    -0.8714838071000E-001  0.0000000000000E+000     0.9249330857000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2379437263000E-002  0.0000000000000E+000    -0.1201983304000E+001  0.0000000000000E+000    -0.2885169573000E-002  0.0000000000000E+000
+-0.1201983304000E+001  0.0000000000000E+000    -0.8120679703000E-002  0.0000000000000E+000     0.1955351476000E+001  0.0000000000000E+000
+-0.2885169573000E-002  0.0000000000000E+000     0.1955351476000E+001  0.0000000000000E+000    -0.1355901489000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.8715815973362E+000  0.4902504657671E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3318842379211E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3422720772740E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.6498441212080E-004  0.4316844840996E-002  0.3772016157376E-002
+-0.2499537242073E-001 -0.2623344738796E-001  0.2531265205631E+001
+ 0.1750484922868E+001  0.2106749352661E+000 -0.9753234554915E+000
+ 0.1738690562650E+001 -0.7696004426416E-001  0.3392869238011E+001
+-0.1585593843981E+001  0.2959633539755E+000  0.3840995007054E+001
+-0.1605192837381E+001 -0.1687195927996E+000 -0.1227473517290E+001
+! 12 Velocities in a.u.
+-0.2829803071596E-003 -0.4112736618563E-004 -0.1016123128334E-003
+-0.6719792258960E-004 -0.1464115193988E-003  0.2638901878006E-003
+ 0.2119124808057E-002  0.2797935768580E-002 -0.1190198782698E-002
+ 0.1314396505452E-002 -0.1578146197067E-002  0.1416816144792E-002
+ 0.8500772079692E-003  0.2662537726088E-002 -0.3516848426795E-003
+-0.1141005077398E-003 -0.1649295849897E-002 -0.1807120653518E-002
+! 0 Step
+          10
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9597874200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1435888020000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1625901360000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5971574714000E-002  0.0000000000000E+000     0.5092111503000E-002  0.0000000000000E+000     0.1009325159000E-001  0.0000000000000E+000
+ 0.5092111503000E-002  0.0000000000000E+000     0.2598144443000E-001  0.0000000000000E+000    -0.8311350134000E-002  0.0000000000000E+000
+ 0.1009325159000E-001  0.0000000000000E+000    -0.8311350134000E-002  0.0000000000000E+000     0.4593885849000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2836926822000E-001  0.0000000000000E+000     0.5378104884000E-001  0.0000000000000E+000     0.1706270438000E-001  0.0000000000000E+000
+ 0.5378104884000E-001  0.0000000000000E+000     0.6225638219000E-001  0.0000000000000E+000    -0.8744138217000E-001  0.0000000000000E+000
+ 0.1706270438000E-001  0.0000000000000E+000    -0.8744138217000E-001  0.0000000000000E+000     0.9559103714000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.3517481626000E-002  0.0000000000000E+000    -0.1193146280000E+001  0.0000000000000E+000    -0.4103203434000E-002  0.0000000000000E+000
+-0.1193146280000E+001  0.0000000000000E+000    -0.1324215496000E-001  0.0000000000000E+000     0.1938487081000E+001  0.0000000000000E+000
+-0.4103203434000E-002  0.0000000000000E+000     0.1938487081000E+001  0.0000000000000E+000    -0.1071690234000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9854872940137E+000  0.1697492071780E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3572572333382E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6031490890561E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1242784996440E-002  0.4149939908725E-002  0.3319279948912E-002
+-0.2528603765226E-001 -0.2684286708753E-001  0.2532386284853E+001
+ 0.1759292896720E+001  0.2224759648490E+000 -0.9803070395035E+000
+ 0.1744293689558E+001 -0.8371116755438E-001  0.3398894462627E+001
+-0.1582042161400E+001  0.3071848876674E+000  0.3839502746806E+001
+-0.1605670908426E+001 -0.1757473110215E+000 -0.1234980632932E+001
+! 12 Velocities in a.u.
+-0.2864817212264E-003 -0.3958251743651E-004 -0.1172799661349E-003
+-0.7298909057762E-004 -0.1484836259485E-003  0.2780648691435E-003
+ 0.2136212313310E-002  0.2910539796122E-002 -0.1217834986703E-002
+ 0.1391701871645E-002 -0.1687694831769E-002  0.1495921800724E-002
+ 0.8673898188682E-003  0.2766755307788E-002 -0.3689372576144E-003
+-0.1151608040040E-003 -0.1750290855919E-002 -0.1823561128620E-002
+! 0 Step
+          11
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9603748300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1433353710000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1622591710000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5668164011000E-002  0.0000000000000E+000     0.4105646631000E-002  0.0000000000000E+000     0.1094717249000E-001  0.0000000000000E+000
+ 0.4105646631000E-002  0.0000000000000E+000     0.2743045458000E-001  0.0000000000000E+000    -0.6744029504000E-002  0.0000000000000E+000
+ 0.1094717249000E-001  0.0000000000000E+000    -0.6744029504000E-002  0.0000000000000E+000     0.4910954228000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2930090766000E-001  0.0000000000000E+000     0.5396875192000E-001  0.0000000000000E+000     0.1765291199000E-001  0.0000000000000E+000
+ 0.5396875192000E-001  0.0000000000000E+000     0.6451673082000E-001  0.0000000000000E+000    -0.8771013968000E-001  0.0000000000000E+000
+ 0.1765291199000E-001  0.0000000000000E+000    -0.8771013968000E-001  0.0000000000000E+000     0.9864728663000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.4622722299000E-002  0.0000000000000E+000    -0.1183839009000E+001  0.0000000000000E+000    -0.5307973980000E-002  0.0000000000000E+000
+-0.1183839009000E+001  0.0000000000000E+000    -0.1824342399000E-001  0.0000000000000E+000     0.1921133705000E+001  0.0000000000000E+000
+-0.5307973980000E-002  0.0000000000000E+000     0.1921133705000E+001  0.0000000000000E+000    -0.8083610895000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9835358715165E+000 -0.1807130029640E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3825950620384E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.1908114336833E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2433693996341E-002  0.3989565711221E-002  0.2802313173774E-002
+-0.2559886627595E-001 -0.2746115080435E-001  0.2533564322370E+001
+ 0.1768147713215E+001  0.2347400779943E+000 -0.9853928497713E+000
+ 0.1750197536106E+001 -0.9091436884074E-001  0.3405237930475E+001
+-0.1578422026637E+001  0.3188396470482E+000  0.3837944532440E+001
+-0.1606145018550E+001 -0.1831914785026E+000 -0.1242551221740E+001
+! 12 Velocities in a.u.
+-0.2893295822753E-003 -0.3796664139701E-004 -0.1326767468455E-003
+-0.7790907071575E-004 -0.1507007394649E-003  0.2914474884738E-003
+ 0.2141891122793E-002  0.3021839740224E-002 -0.1239719289245E-002
+ 0.1459717154672E-002 -0.1796752391456E-002  0.1570677026702E-002
+ 0.8832031036770E-003  0.2872064841448E-002 -0.3835869037120E-003
+-0.1121778241270E-003 -0.1850683942120E-002 -0.1837800130706E-002
+! 0 Step
+          12
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9611177400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1430835400000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1619181420000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5293700789000E-002  0.0000000000000E+000     0.3109195713000E-002  0.0000000000000E+000     0.1183872340000E-001  0.0000000000000E+000
+ 0.3109195713000E-002  0.0000000000000E+000     0.2888225651000E-001  0.0000000000000E+000    -0.5171140457000E-002  0.0000000000000E+000
+ 0.1183872340000E-001  0.0000000000000E+000    -0.5171140457000E-002  0.0000000000000E+000     0.5237653472000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3022909597000E-001  0.0000000000000E+000     0.5413460649000E-001  0.0000000000000E+000     0.1823190259000E-001  0.0000000000000E+000
+ 0.5413460649000E-001  0.0000000000000E+000     0.6674486779000E-001  0.0000000000000E+000    -0.8795843799000E-001  0.0000000000000E+000
+ 0.1823190259000E-001  0.0000000000000E+000    -0.8795843799000E-001  0.0000000000000E+000     0.1016467831000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.5691688509000E-002  0.0000000000000E+000    -0.1174073549000E+001  0.0000000000000E+000    -0.6499558861000E-002  0.0000000000000E+000
+-0.1174073549000E+001  0.0000000000000E+000    -0.2312894422000E-001  0.0000000000000E+000     0.1903347167000E+001  0.0000000000000E+000
+-0.6499558861000E-002  0.0000000000000E+000     0.1903347167000E+001  0.0000000000000E+000    -0.5621986465000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.8554165174332E+000 -0.5179407125362E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4077744680987E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3807366575450E-001
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.3635041478283E-002  0.3836021286019E-002  0.2222272152007E-002
+-0.2593021125507E-001 -0.2808890220764E-001  0.2534796052765E+001
+ 0.1777002641025E+001  0.2474613660956E+000 -0.9905573792097E+000
+ 0.1756363032061E+001 -0.9856720999887E-001  0.3411881251840E+001
+-0.1574739595471E+001  0.3309319088990E+000  0.3836331144893E+001
+-0.1606598425497E+001 -0.1910492743450E+000 -0.1250176069363E+001
+! 12 Velocities in a.u.
+-0.2915405412964E-003 -0.3627753075488E-004 -0.1477850675929E-003
+-0.8193990572410E-004 -0.1530645751416E-003  0.3040430118585E-003
+ 0.2136394949001E-002  0.3131593605782E-002 -0.1255996190988E-002
+ 0.1518158981953E-002 -0.1905125098805E-002  0.1640904282551E-002
+ 0.8975465352376E-003  0.2978351553112E-002 -0.3956328989743E-003
+-0.1051469346364E-003 -0.1950317976338E-002 -0.1849785040883E-002
+! 0 Step
+          13
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9620237100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1428340270000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1615676210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4854938178000E-002  0.0000000000000E+000     0.2103445084000E-002  0.0000000000000E+000     0.1276224658000E-001  0.0000000000000E+000
+ 0.2103445084000E-002  0.0000000000000E+000     0.3033093494000E-001  0.0000000000000E+000    -0.3593642694000E-002  0.0000000000000E+000
+ 0.1276224658000E-001  0.0000000000000E+000    -0.3593642694000E-002  0.0000000000000E+000     0.5572086856000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3115312445000E-001  0.0000000000000E+000     0.5428372758000E-001  0.0000000000000E+000     0.1879986463000E-001  0.0000000000000E+000
+ 0.5428372758000E-001  0.0000000000000E+000     0.6893927721000E-001  0.0000000000000E+000    -0.8819528493000E-001  0.0000000000000E+000
+ 0.1879986463000E-001  0.0000000000000E+000    -0.8819528493000E-001  0.0000000000000E+000     0.1045843661000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.6720511404000E-002  0.0000000000000E+000    -0.1163843806000E+001  0.0000000000000E+000    -0.7676164388000E-002  0.0000000000000E+000
+-0.1163843806000E+001  0.0000000000000E+000    -0.2790055776000E-001  0.0000000000000E+000     0.1885120085000E+001  0.0000000000000E+000
+-0.7676164388000E-002  0.0000000000000E+000     0.1885120085000E+001  0.0000000000000E+000    -0.3277987340000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.6077792552007E+000 -0.7941060237447E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4326901775352E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5160461890483E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.4844231294850E-002  0.3689613119401E-002  0.1580385629799E-002
+-0.2627636793012E-001 -0.2872673076732E-001  0.2536078233530E+001
+ 0.1785812013645E+001  0.2606329543570E+000 -0.9957777713733E+000
+ 0.1762750091694E+001 -0.1066664666059E+000  0.3418805377935E+001
+-0.1571000865275E+001  0.3434654760150E+000  0.3834673330928E+001
+-0.1607014402295E+001 -0.1993172433963E+000 -0.1257845752701E+001
+! 12 Velocities in a.u.
+-0.2931333965248E-003 -0.3451378562696E-004 -0.1625866068509E-003
+-0.8507161560579E-004 -0.1555761821454E-003  0.3158564983749E-003
+ 0.2120001973160E-002  0.3239574647231E-002 -0.1266834527859E-002
+ 0.1566819132156E-002 -0.2012625026995E-002  0.1706463397179E-002
+ 0.9104675078301E-003  0.3085499371175E-002 -0.4050910930360E-003
+-0.9408049243955E-004 -0.2049042244135E-002 -0.1859469391346E-002
+! 0 Step
+          14
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9630928700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1425883290000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1612076770000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4349710416000E-002  0.0000000000000E+000     0.1089525312000E-002  0.0000000000000E+000     0.1371238650000E-001  0.0000000000000E+000
+ 0.1089525312000E-002  0.0000000000000E+000     0.3175892086000E-001  0.0000000000000E+000    -0.2013132620000E-002  0.0000000000000E+000
+ 0.1371238650000E-001  0.0000000000000E+000    -0.2013132620000E-002  0.0000000000000E+000     0.5910939210000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3207972558000E-001  0.0000000000000E+000     0.5440994386000E-001  0.0000000000000E+000     0.1934888882000E-001  0.0000000000000E+000
+ 0.5440994386000E-001  0.0000000000000E+000     0.7108538339000E-001  0.0000000000000E+000    -0.8841542160000E-001  0.0000000000000E+000
+ 0.1934888882000E-001  0.0000000000000E+000    -0.8841542160000E-001  0.0000000000000E+000     0.1074226516000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.7710588091000E-002  0.0000000000000E+000    -0.1153206787000E+001  0.0000000000000E+000    -0.8841015912000E-002  0.0000000000000E+000
+-0.1153206787000E+001  0.0000000000000E+000    -0.3257235847000E-001  0.0000000000000E+000     0.1866637911000E+001  0.0000000000000E+000
+-0.8841015912000E-002  0.0000000000000E+000     0.1866637911000E+001  0.0000000000000E+000    -0.1037989749000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.2666654998111E+000 -0.9637891425050E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4572558526832E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7402347779486E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.6058748941471E-002  0.3550651823520E-002  0.8779614146071E-003
+-0.2663360674700E-001 -0.2937524882741E-001  0.2537407641078E+001
+ 0.1794531399826E+001  0.2742470593777E+000 -0.1001031915159E+001
+ 0.1769317923142E+001 -0.1152081467067E+000  0.3425990760072E+001
+-0.1567211599959E+001  0.3564436654652E+000  0.3832981740434E+001
+-0.1607376308858E+001 -0.2079913186100E+000 -0.1265550673195E+001
+! 12 Velocities in a.u.
+-0.2941285130807E-003 -0.3267471557744E-004 -0.1770633869230E-003
+-0.8730196195257E-004 -0.1582358968122E-003  0.3268942941893E-003
+ 0.2093027531776E-002  0.3345575007327E-002 -0.1272423424528E-002
+ 0.1605560223891E-002 -0.2119074515529E-002  0.1767248094161E-002
+ 0.9220322503693E-003  0.3193393354236E-002 -0.4119972582990E-003
+-0.7900684991527E-004 -0.2146715823572E-002 -0.1866811628674E-002
+! 0 Step
+          15
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9643287300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1423468170000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1608386450000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3787224557000E-002  0.0000000000000E+000     0.6894820105000E-004  0.0000000000000E+000     0.1468246589000E-001  0.0000000000000E+000
+ 0.6894820105000E-004  0.0000000000000E+000     0.3315942391000E-001  0.0000000000000E+000    -0.4315303640000E-003  0.0000000000000E+000
+ 0.1468246589000E-001  0.0000000000000E+000    -0.4315303640000E-003  0.0000000000000E+000     0.6251922296000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3300825005000E-001  0.0000000000000E+000     0.5451848151000E-001  0.0000000000000E+000     0.1987901697000E-001  0.0000000000000E+000
+ 0.5451848151000E-001  0.0000000000000E+000     0.7318112574000E-001  0.0000000000000E+000    -0.8862800342000E-001  0.0000000000000E+000
+ 0.1987901697000E-001  0.0000000000000E+000    -0.8862800342000E-001  0.0000000000000E+000     0.1101548418000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.8659971566000E-002  0.0000000000000E+000    -0.1142163229000E+001  0.0000000000000E+000    -0.9992075656000E-002  0.0000000000000E+000
+-0.1142163229000E+001  0.0000000000000E+000    -0.3714807174000E-001  0.0000000000000E+000     0.1847899596000E+001  0.0000000000000E+000
+-0.9992075656000E-002  0.0000000000000E+000     0.1847899596000E+001  0.0000000000000E+000     0.1154602104000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.1231550396535E+000 -0.9923874425888E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4814041185231E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3418894340166E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.7276166655137E-002  0.3419449593370E-002  0.1163768971539E-003
+-0.2699820453845E-001 -0.3003506863873E-001  0.2538781085371E+001
+ 0.1803117740354E+001  0.2882950877408E+000 -0.1006298517856E+001
+ 0.1776025304766E+001 -0.1241875569327E+000  0.3433417470743E+001
+-0.1563377249294E+001  0.3698693296779E+000  0.3831266824397E+001
+-0.1607667652638E+001 -0.2170668796527E+000 -0.1273281064168E+001
+! 12 Velocities in a.u.
+-0.2945474009516E-003 -0.3076026530590E-004 -0.1911975873536E-003
+-0.8863609775399E-004 -0.1610432782586E-003  0.3371637422272E-003
+ 0.2055817813551E-002  0.3449405738850E-002 -0.1272969087595E-002
+ 0.1634311720513E-002 -0.2224306882709E-002  0.1823184419024E-002
+ 0.9323259679906E-003  0.3301919194418E-002 -0.4164068083383E-003
+-0.5996939272708E-004 -0.2243208049214E-002 -0.1871775794316E-002
+! 0 Step
+          16
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9657313300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1421099840000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1604606180000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3174475107000E-002  0.0000000000000E+000    -0.9567321112000E-003  0.0000000000000E+000     0.1566597738000E-001  0.0000000000000E+000
+-0.9567321112000E-003  0.0000000000000E+000     0.3452243480000E-001  0.0000000000000E+000     0.1149314543000E-002  0.0000000000000E+000
+ 0.1566597738000E-001  0.0000000000000E+000     0.1149314543000E-002  0.0000000000000E+000     0.6592344504000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3394070380000E-001  0.0000000000000E+000     0.5461055795000E-001  0.0000000000000E+000     0.2038772562000E-001  0.0000000000000E+000
+ 0.5461055795000E-001  0.0000000000000E+000     0.7522064879000E-001  0.0000000000000E+000    -0.8883688740000E-001  0.0000000000000E+000
+ 0.2038772562000E-001  0.0000000000000E+000    -0.8883688740000E-001  0.0000000000000E+000     0.1127644106000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.9569158460000E-002  0.0000000000000E+000    -0.1130734642000E+001  0.0000000000000E+000    -0.1112862808000E-001  0.0000000000000E+000
+-0.1130734642000E+001  0.0000000000000E+000    -0.4163491956000E-001  0.0000000000000E+000     0.1828964438000E+001  0.0000000000000E+000
+-0.1112862808000E-001  0.0000000000000E+000     0.1828964438000E+001  0.0000000000000E+000     0.3340386478000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.5027316736382E+000 -0.8644425164931E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5050854686885E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4748636025036E-001
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.8494147781768E-002  0.3296317498344E-002 -0.7029127706826E-003
+-0.2736647435670E-001 -0.3070679889996E-001  0.2540195403537E+001
+ 0.1811529466361E+001  0.3027676937780E+000 -0.1011557173333E+001
+ 0.1782830861487E+001 -0.1335993271589E+000  0.3441065349783E+001
+-0.1559502872691E+001  0.3837448405931E+000  0.3829538774531E+001
+-0.1607872152274E+001 -0.2265387791001E+000 -0.1281027029747E+001
+! 12 Velocities in a.u.
+-0.2944124001007E-003 -0.2877097713368E-004 -0.2049700378827E-003
+-0.8908620039099E-004 -0.1639970258647E-003  0.3466713615485E-003
+ 0.2008744416028E-002  0.3550892954927E-002 -0.1268692224482E-002
+ 0.1653067076032E-002 -0.2328162974429E-002  0.1874231574977E-002
+ 0.9414527170643E-003  0.3410959405221E-002 -0.4183915023696E-003
+-0.3702623669347E-004 -0.2338395730757E-002 -0.1874334503187E-002
+! 0 Step
+          17
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9672990000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1418781560000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1600736210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.2519476150000E-002  0.0000000000000E+000    -0.1985800244000E-002  0.0000000000000E+000     0.1665649880000E-001  0.0000000000000E+000
+-0.1985800244000E-002  0.0000000000000E+000     0.3583871798000E-001  0.0000000000000E+000     0.2727470449000E-002  0.0000000000000E+000
+ 0.1665649880000E-001  0.0000000000000E+000     0.2727470449000E-002  0.0000000000000E+000     0.6929582062000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3487923828000E-001  0.0000000000000E+000     0.5468846175000E-001  0.0000000000000E+000     0.2087257744000E-001  0.0000000000000E+000
+ 0.5468846175000E-001  0.0000000000000E+000     0.7719850001000E-001  0.0000000000000E+000    -0.8904753631000E-001  0.0000000000000E+000
+ 0.2087257744000E-001  0.0000000000000E+000    -0.8904753631000E-001  0.0000000000000E+000     0.1152354370000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1043962158000E-001  0.0000000000000E+000    -0.1118944468000E+001  0.0000000000000E+000    -0.1224965441000E-001  0.0000000000000E+000
+-0.1118944468000E+001  0.0000000000000E+000    -0.4604005178000E-001  0.0000000000000E+000     0.1809891150000E+001  0.0000000000000E+000
+-0.1224965441000E-001  0.0000000000000E+000     0.1809891150000E+001  0.0000000000000E+000     0.5557262034000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.8073991083625E+000 -0.5900056608333E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5282675428309E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3776361381952E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.9710449271306E-002  0.3181563249375E-002 -0.1578371693200E-002
+-0.2773479372042E-001 -0.3139104110806E-001  0.2541647459439E+001
+ 0.1819726591104E+001  0.3176548463281E+000 -0.1016788413751E+001
+ 0.1789693317544E+001 -0.1434374480865E+000  0.3448914132365E+001
+-0.1555593059558E+001  0.3980720792284E+000  0.3827807448499E+001
+-0.1607973795736E+001 -0.2364013780474E+000 -0.1288778576828E+001
+! 12 Velocities in a.u.
+-0.2937463301426E-003 -0.2670789443413E-004 -0.2183608695890E-003
+-0.8867106372497E-004 -0.1670949310080E-003  0.3554235637579E-003
+ 0.1952198732630E-002  0.3649878417691E-002 -0.1259824607173E-002
+ 0.1661878654886E-002 -0.2430492577457E-002  0.1920378644821E-002
+ 0.9495357580162E-003  0.3520393324091E-002 -0.4180411379738E-003
+-0.1024891557161E-004 -0.2432164055437E-002 -0.1874468186243E-002
+! 0 Step
+          18
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9690284900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1416514920000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1596775700000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.1830936020000E-002  0.0000000000000E+000    -0.3016234751000E-002  0.0000000000000E+000     0.1764783233000E-001  0.0000000000000E+000
+-0.3016234751000E-002  0.0000000000000E+000     0.3709981418000E-001  0.0000000000000E+000     0.4300701081000E-002  0.0000000000000E+000
+ 0.1764783233000E-001  0.0000000000000E+000     0.4300701081000E-002  0.0000000000000E+000     0.7261108390000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3582592355000E-001  0.0000000000000E+000     0.5475373034000E-001  0.0000000000000E+000     0.2133118979000E-001  0.0000000000000E+000
+ 0.5475373034000E-001  0.0000000000000E+000     0.7910932135000E-001  0.0000000000000E+000    -0.8926410976000E-001  0.0000000000000E+000
+ 0.2133118979000E-001  0.0000000000000E+000    -0.8926410976000E-001  0.0000000000000E+000     0.1175524817000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1127349987000E-001  0.0000000000000E+000    -0.1106818012000E+001  0.0000000000000E+000    -0.1335363950000E-001  0.0000000000000E+000
+-0.1106818012000E+001  0.0000000000000E+000    -0.5036954035000E-001  0.0000000000000E+000     0.1790739145000E+001  0.0000000000000E+000
+-0.1335363950000E-001  0.0000000000000E+000     0.1790739145000E+001  0.0000000000000E+000     0.7839099909000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9783188213830E+000 -0.2071045236775E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5509337727186E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3156642369215E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1092292314851E-001  0.3075489288958E-002 -0.2508380436821E-002
+-0.2809963107466E-001 -0.3208838570019E-001  0.2543134143218E+001
+ 0.1827670781864E+001  0.3329458913684E+000 -0.1021973749332E+001
+ 0.1796571730820E+001 -0.1536953075864E+000  0.3456943568057E+001
+-0.1551651850152E+001  0.4128524198526E+000  0.3826082295543E+001
+-0.1607956893124E+001 -0.2466485797668E+000 -0.1296525647736E+001
+! 12 Velocities in a.u.
+-0.2925721972618E-003 -0.2457247533865E-004 -0.2313495006682E-003
+-0.8741557580352E-004 -0.1703338319127E-003  0.3634266364796E-003
+ 0.1886587111921E-002  0.3746218286335E-002 -0.1246606230547E-002
+ 0.1660852436095E-002 -0.2531153860050E-002  0.1961641997707E-002
+ 0.9567171672987E-003  0.3630095705450E-002 -0.4154632564235E-003
+ 0.2027843505978E-004 -0.2524406053582E-002 -0.1872165606158E-002
+! 0 Step
+          19
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9709152300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1414300210000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1592723620000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.1118281039000E-002  0.0000000000000E+000    -0.4045563748000E-002  0.0000000000000E+000     0.1863421930000E-001  0.0000000000000E+000
+-0.4045563748000E-002  0.0000000000000E+000     0.3829868037000E-001  0.0000000000000E+000     0.5866200666000E-002  0.0000000000000E+000
+ 0.1863421930000E-001  0.0000000000000E+000     0.5866200666000E-002  0.0000000000000E+000     0.7584615238000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3678300292000E-001  0.0000000000000E+000     0.5480861693000E-001  0.0000000000000E+000     0.2176139498000E-001  0.0000000000000E+000
+ 0.5480861693000E-001  0.0000000000000E+000     0.8094862739000E-001  0.0000000000000E+000    -0.8949177404000E-001  0.0000000000000E+000
+ 0.2176139498000E-001  0.0000000000000E+000    -0.8949177404000E-001  0.0000000000000E+000     0.1197016402000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1207378343000E-001  0.0000000000000E+000    -0.1094381499000E+001  0.0000000000000E+000    -0.1443907429000E-001  0.0000000000000E+000
+-0.1094381499000E+001  0.0000000000000E+000    -0.5463003685000E-001  0.0000000000000E+000     0.1771565316000E+001  0.0000000000000E+000
+-0.1443907429000E-001  0.0000000000000E+000     0.1771565316000E+001  0.0000000000000E+000     0.1021569353000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9752162681355E+000  0.2212537691519E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5730817458537E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6974084344853E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1212951658479E-001  0.2978391271793E-002 -0.3491232929831E-002
+-0.2845756971928E-001 -0.3279940803088E-001  0.2544652370724E+001
+ 0.1835325411700E+001  0.3486296084226E+000 -0.1027095696580E+001
+ 0.1803425701818E+001 -0.1643657236560E+000  0.3465133527378E+001
+-0.1547682659153E+001  0.4280867079186E+000  0.3824372284143E+001
+-0.1607806128064E+001 -0.2572738608989E+000 -0.1304258156452E+001
+! 12 Velocities in a.u.
+-0.2909129915657E-003 -0.2236651245581E-004 -0.2439147539186E-003
+-0.8535018866795E-004 -0.1737095637268E-003  0.3706868190283E-003
+ 0.1812326485722E-002  0.3839781766760E-002 -0.1229282555821E-002
+ 0.1650142704070E-002 -0.2630012745029E-002  0.1998062655598E-002
+ 0.9631574069982E-003  0.3739935225437E-002 -0.4107829249538E-003
+ 0.5446046340229E-004 -0.2615021930308E-002 -0.1867423700226E-002
+! 0 Step
+          20
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9729534000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1412136380000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1588578260000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3913225457000E-003  0.0000000000000E+000    -0.5071165699000E-002  0.0000000000000E+000     0.1961050640000E-001  0.0000000000000E+000
+-0.5071165699000E-002  0.0000000000000E+000     0.3942972435000E-001  0.0000000000000E+000     0.7421096902000E-002  0.0000000000000E+000
+ 0.1961050640000E-001  0.0000000000000E+000     0.7421096902000E-002  0.0000000000000E+000     0.7898050626000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3775261215000E-001  0.0000000000000E+000     0.5485515272000E-001  0.0000000000000E+000     0.2216116564000E-001  0.0000000000000E+000
+ 0.5485515272000E-001  0.0000000000000E+000     0.8271232223000E-001  0.0000000000000E+000    -0.8973524958000E-001  0.0000000000000E+000
+ 0.2216116564000E-001  0.0000000000000E+000    -0.8973524958000E-001  0.0000000000000E+000     0.1216701497000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1284388559000E-001  0.0000000000000E+000    -0.1081662284000E+001  0.0000000000000E+000    -0.1550405750000E-001  0.0000000000000E+000
+-0.1081662284000E+001  0.0000000000000E+000    -0.5882708415000E-001  0.0000000000000E+000     0.1752426448000E+001  0.0000000000000E+000
+-0.1550405750000E-001  0.0000000000000E+000     0.1752426448000E+001  0.0000000000000E+000     0.1271143821000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.7876169263449E+000  0.6161652191864E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5947213978931E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6112165886381E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1332827169343E-001  0.2890556818597E-002 -0.4525134639729E-002
+-0.2880532988520E-001 -0.3352466410116E-001  0.2546199083686E+001
+ 0.1842655595199E+001  0.3646942620264E+000 -0.1032137795259E+001
+ 0.1810215564087E+001 -0.1754409755791E+000  0.3473464099077E+001
+-0.1543688200075E+001  0.4437752318733E+000  0.3822685829453E+001
+-0.1607506599049E+001 -0.2682702995845E+000 -0.1311966019979E+001
+! 12 Velocities in a.u.
+-0.2887915157459E-003 -0.2009205111248E-004 -0.2560350310008E-003
+-0.8251038833741E-004 -0.1772169160376E-003  0.3772104379719E-003
+ 0.1729840584053E-002  0.3930449762797E-002 -0.1208101927399E-002
+ 0.1629947041169E-002 -0.2726942260312E-002  0.2029703702588E-002
+ 0.9690346167827E-003  0.3849773043132E-002 -0.4041424125286E-003
+ 0.9219175111524E-004 -0.2703918406743E-002 -0.1860247436279E-002
+! 0 Step
+          21
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9751362000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1410021400000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1584337830000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3398985337000E-003  0.0000000000000E+000    -0.6090219012000E-002  0.0000000000000E+000     0.2057240279000E-001  0.0000000000000E+000
+-0.6090219012000E-002  0.0000000000000E+000     0.4048930532000E-001  0.0000000000000E+000     0.8962336957000E-002  0.0000000000000E+000
+ 0.2057240279000E-001  0.0000000000000E+000     0.8962336957000E-002  0.0000000000000E+000     0.8199730314000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3873681888000E-001  0.0000000000000E+000     0.5489598199000E-001  0.0000000000000E+000     0.2252866649000E-001  0.0000000000000E+000
+ 0.5489598199000E-001  0.0000000000000E+000     0.8439697840000E-001  0.0000000000000E+000    -0.9000014746000E-001  0.0000000000000E+000
+ 0.2252866649000E-001  0.0000000000000E+000    -0.9000014746000E-001  0.0000000000000E+000     0.1234467321000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1358764829000E-001  0.0000000000000E+000    -0.1068688380000E+001  0.0000000000000E+000    -0.1654660672000E-001  0.0000000000000E+000
+-0.1068688380000E+001  0.0000000000000E+000    -0.6296606846000E-001  0.0000000000000E+000     0.1733377880000E+001  0.0000000000000E+000
+-0.1654660672000E-001  0.0000000000000E+000     0.1733377880000E+001  0.0000000000000E+000     0.1534546162000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.4415477690879E+000  0.8972377430835E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.6158730200034E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5588171797648E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1451732418473E-001  0.2812264672745E-002 -0.5608200913796E-002
+-0.2913978828044E-001 -0.3426468618443E-001  0.2547771250267E+001
+ 0.1849628208936E+001  0.3811276469836E+000 -0.1037084615251E+001
+ 0.1816902551795E+001 -0.1869128315132E+000  0.3481915675269E+001
+-0.1539670414691E+001  0.4599176891948E+000  0.3821030723635E+001
+-0.1607043861335E+001 -0.2796306012088E+000 -0.1319639193373E+001
+! 12 Velocities in a.u.
+-0.2862301920506E-003 -0.1775130152259E-004 -0.2676884812528E-003
+-0.7893610311024E-004 -0.1808496070900E-003  0.3830040837696E-003
+ 0.1639556292255E-002  0.4018113437748E-002 -0.1183313154722E-002
+ 0.1600500825122E-002 -0.2821821751647E-002  0.2056647342862E-002
+ 0.9745436081285E-003  0.3959461429708E-002 -0.3957007025657E-003
+ 0.1333576209582E-003 -0.2791008050771E-002 -0.1850649869216E-002
+! 0 Step
+          22
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9774559400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1407952400000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1580000480000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1065192818000E-002  0.0000000000000E+000    -0.7099669643000E-002  0.0000000000000E+000     0.2151638579000E-001  0.0000000000000E+000
+-0.7099669643000E-002  0.0000000000000E+000     0.4147554720000E-001  0.0000000000000E+000     0.1048662853000E-001  0.0000000000000E+000
+ 0.2151638579000E-001  0.0000000000000E+000     0.1048662853000E-001  0.0000000000000E+000     0.8488303676000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3973762892000E-001  0.0000000000000E+000     0.5493343098000E-001  0.0000000000000E+000     0.2286231622000E-001  0.0000000000000E+000
+ 0.5493343098000E-001  0.0000000000000E+000     0.8599999897000E-001  0.0000000000000E+000    -0.9029149470000E-001  0.0000000000000E+000
+ 0.2286231622000E-001  0.0000000000000E+000    -0.9029149470000E-001  0.0000000000000E+000     0.1250220295000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1430915441000E-001  0.0000000000000E+000    -0.1055488169000E+001  0.0000000000000E+000    -0.1756467357000E-001  0.0000000000000E+000
+-0.1055488169000E+001  0.0000000000000E+000    -0.6705207886000E-001  0.0000000000000E+000     0.1714473666000E+001  0.0000000000000E+000
+-0.1756467357000E-001  0.0000000000000E+000     0.1714473666000E+001  0.0000000000000E+000     0.1813141116000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9340238241188E-003  0.9999995637997E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.6365652365455E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3204119456054E+000
+! 10 Runtime (sec)
+           1
+! 11 Geometry in a.u.
+-0.1569490156531E-001  0.2743784180297E-002 -0.6738456552255E-002
+-0.2945799527404E-001 -0.3501997834244E-001  0.2549365866684E+001
+ 0.1856211897105E+001  0.3979171279382E+000 -0.1041921753547E+001
+ 0.1823448944659E+001 -0.1987725731395E+000  0.3490469024388E+001
+-0.1535630405760E+001  0.4765131468675E+000  0.3819414067322E+001
+-0.1606403961598E+001 -0.2913471209998E+000 -0.1327267701579E+001
+! 12 Velocities in a.u.
+-0.2832509617295E-003 -0.1534656736612E-004 -0.2788532806673E-003
+-0.7467112120676E-004 -0.1846002620427E-003  0.3880748397597E-003
+ 0.1541900610931E-002  0.4102672950744E-002 -0.1155163349821E-002
+ 0.1562072134484E-002 -0.2914536232805E-002  0.2078992150373E-002
+ 0.9798945566690E-003  0.4068842618986E-002 -0.3856328048164E-003
+ 0.1778354477236E-003 -0.2876208623035E-002 -0.1838651646029E-002
+! 0 Step
+          23
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9799042700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1405925870000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1575564370000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1774406354000E-002  0.0000000000000E+000    -0.8096126306000E-002  0.0000000000000E+000     0.2243996544000E-001  0.0000000000000E+000
+-0.8096126306000E-002  0.0000000000000E+000     0.4238871600000E-001  0.0000000000000E+000     0.1199020668000E-001  0.0000000000000E+000
+ 0.2243996544000E-001  0.0000000000000E+000     0.1199020668000E-001  0.0000000000000E+000     0.8762844483000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4075697242000E-001  0.0000000000000E+000     0.5497041335000E-001  0.0000000000000E+000     0.2316078221000E-001  0.0000000000000E+000
+ 0.5497041335000E-001  0.0000000000000E+000     0.8751965496000E-001  0.0000000000000E+000    -0.9061530040000E-001  0.0000000000000E+000
+ 0.2316078221000E-001  0.0000000000000E+000    -0.9061530040000E-001  0.0000000000000E+000     0.1263883164000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1501258755000E-001  0.0000000000000E+000    -0.1042090341000E+001  0.0000000000000E+000    -0.1855664736000E-001  0.0000000000000E+000
+-0.1042090341000E+001  0.0000000000000E+000    -0.7109149100000E-001  0.0000000000000E+000     0.1695767525000E+001  0.0000000000000E+000
+-0.1855664736000E-001  0.0000000000000E+000     0.1695767525000E+001  0.0000000000000E+000     0.2107936599000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.4507955811951E+000  0.8926272144490E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.6568329961567E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6740237006734E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1685932096176E-001  0.2685375037171E-002 -0.7913836455498E-002
+-0.2975718962706E-001 -0.3579101187138E-001  0.2550979959669E+001
+ 0.1862377066837E+001  0.4150496741822E+000 -0.1046635823218E+001
+ 0.1829818193395E+001 -0.2110110178779E+000  0.3499105353587E+001
+-0.1531568377263E+001  0.4935599979153E+000  0.3817842205649E+001
+-0.1605573468991E+001 -0.3034118843652E+000 -0.1334841670367E+001
+! 12 Velocities in a.u.
+-0.2798752011980E-003 -0.1288018009256E-004 -0.2895078891429E-003
+-0.6976252273552E-004 -0.1884603972347E-003  0.3924304711119E-003
+ 0.1437298136104E-002  0.4184036303198E-002 -0.1123896019559E-002
+ 0.1514957070972E-002 -0.3004975793922E-002  0.2096850549648E-002
+ 0.9853113822285E-003  0.4177747825725E-002 -0.3741287968745E-003
+ 0.2254957139743E-003 -0.2959442502900E-002 -0.1824280539629E-002
+! 0 Step
+          24
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9824723600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1403937860000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1571028070000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.2457503831000E-002  0.0000000000000E+000    -0.9075998403000E-002  0.0000000000000E+000     0.2334163604000E-001  0.0000000000000E+000
+-0.9075998403000E-002  0.0000000000000E+000     0.4323117377000E-001  0.0000000000000E+000     0.1346907022000E-001  0.0000000000000E+000
+ 0.2334163604000E-001  0.0000000000000E+000     0.1346907022000E-001  0.0000000000000E+000     0.9022843605000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4179663817000E-001  0.0000000000000E+000     0.5500983352000E-001  0.0000000000000E+000     0.2342300351000E-001  0.0000000000000E+000
+ 0.5500983352000E-001  0.0000000000000E+000     0.8895513590000E-001  0.0000000000000E+000    -0.9097750566000E-001  0.0000000000000E+000
+ 0.2342300351000E-001  0.0000000000000E+000    -0.9097750566000E-001  0.0000000000000E+000     0.1275400579000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1570203577000E-001  0.0000000000000E+000    -0.1028522603000E+001  0.0000000000000E+000    -0.1952078546000E-001  0.0000000000000E+000
+-0.1028522603000E+001  0.0000000000000E+000    -0.7508982597000E-001  0.0000000000000E+000     0.1677309751000E+001  0.0000000000000E+000
+-0.1952078546000E-001  0.0000000000000E+000     0.1677309751000E+001  0.0000000000000E+000     0.2419351734000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.8091339650490E+000  0.5876242222749E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.6767156210295E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5520123094447E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.1800898662674E-001  0.2637287312361E-002 -0.9132187324271E-002
+-0.3003481097982E-001 -0.3657822068777E-001  0.2552610589643E+001
+ 0.1868095873003E+001  0.4325118896901E+000 -0.1051214434636E+001
+ 0.1835975025969E+001 -0.2236185386446E+000  0.3507806360859E+001
+-0.1527483580529E+001  0.5110559137599E+000  0.3816320667635E+001
+-0.1604539501078E+001 -0.3158166047441E+000 -0.1342351354316E+001
+! 12 Velocities in a.u.
+-0.2761236575962E-003 -0.1035443905869E-004 -0.2996313462344E-003
+-0.6426009786142E-004 -0.1924204180412E-003  0.3960796605587E-003
+ 0.1326168774384E-002  0.4262118358249E-002 -0.1089749383705E-002
+ 0.1459475064204E-002 -0.3093035147119E-002  0.2110346217480E-002
+ 0.9910299219341E-003  0.4285996560761E-002 -0.3613927435657E-003
+ 0.2762031219599E-003 -0.3040636215722E-002 -0.1807570898474E-002
+! 0 Step
+          25
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9851510900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1401984180000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1566390360000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3104743149000E-002  0.0000000000000E+000    -0.1003587388000E-001  0.0000000000000E+000    -0.2422087329000E-001  0.0000000000000E+000
+-0.1003587388000E-001  0.0000000000000E+000     0.4400711757000E-001  0.0000000000000E+000    -0.1491954055000E-001  0.0000000000000E+000
+-0.2422087329000E-001  0.0000000000000E+000    -0.1491954055000E-001  0.0000000000000E+000     0.9268179476000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4285824655000E-001  0.0000000000000E+000     0.5505425003000E-001  0.0000000000000E+000    -0.2364819518000E-001  0.0000000000000E+000
+ 0.5505425003000E-001  0.0000000000000E+000     0.9030649852000E-001  0.0000000000000E+000     0.9138360213000E-001  0.0000000000000E+000
+-0.2364819518000E-001  0.0000000000000E+000     0.9138360213000E-001  0.0000000000000E+000     0.1284735791000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1638142933000E-001  0.0000000000000E+000    -0.1014812409000E+001  0.0000000000000E+000     0.2045577072000E-001  0.0000000000000E+000
+-0.1014812409000E+001  0.0000000000000E+000    -0.7905360351000E-001  0.0000000000000E+000    -0.1659150496000E+001  0.0000000000000E+000
+ 0.2045577072000E-001  0.0000000000000E+000    -0.1659150496000E+001  0.0000000000000E+000     0.2747446281000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9895128931902E+000  0.1444445714120E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.6962549651180E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2717318430334E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1914238722992E-001  0.2599761690070E-002 -0.1039127075225E-001
+-0.3028850977215E-001 -0.3738199675678E-001  0.2554254855128E+001
+ 0.1873342194639E+001  0.4502900398189E+000 -0.1055646170540E+001
+ 0.1841885534228E+001 -0.2365850823102E+000  0.3516554275948E+001
+-0.1523374269575E+001  0.5289977950911E+000  0.3814854111150E+001
+-0.1603289745690E+001 -0.3285527000356E+000 -0.1349787163200E+001
+! 12 Velocities in a.u.
+-0.2720163879672E-003 -0.7771560277669E-005 -0.3092035495191E-003
+-0.5821575937212E-004 -0.1964696340912E-003  0.3990322198546E-003
+ 0.1208925783230E-002  0.4336840036936E-002 -0.1052954936773E-002
+ 0.1395964332654E-002 -0.3178613240495E-002  0.2119611588609E-002
+ 0.9972958074790E-003  0.4393396254426E-002 -0.3476413578237E-003
+ 0.3298174965370E-003 -0.3119720067477E-002 -0.1788563132860E-002
+! 0 Step
+          26
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9879310900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1400060550000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1561650620000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3706596325000E-002  0.0000000000000E+000    -0.1097205240000E-001  0.0000000000000E+000    -0.2507819212000E-001  0.0000000000000E+000
+-0.1097205240000E-001  0.0000000000000E+000     0.4472284125000E-001  0.0000000000000E+000    -0.1633744631000E-001  0.0000000000000E+000
+-0.2507819212000E-001  0.0000000000000E+000    -0.1633744631000E-001  0.0000000000000E+000     0.9499153796000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4394313443000E-001  0.0000000000000E+000     0.5510709826000E-001  0.0000000000000E+000    -0.2383576916000E-001  0.0000000000000E+000
+ 0.5510709826000E-001  0.0000000000000E+000     0.9157451516000E-001  0.0000000000000E+000     0.9184062005000E-001  0.0000000000000E+000
+-0.2383576916000E-001  0.0000000000000E+000     0.9184062005000E-001  0.0000000000000E+000     0.1291866031000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1705442243000E-001  0.0000000000000E+000    -0.1000986057000E+001  0.0000000000000E+000     0.2136075865000E-001  0.0000000000000E+000
+-0.1000986057000E+001  0.0000000000000E+000    -0.8299045084000E-001  0.0000000000000E+000    -0.1641337639000E+001  0.0000000000000E+000
+ 0.2136075865000E-001  0.0000000000000E+000    -0.1641337639000E+001  0.0000000000000E+000     0.3091995978000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9406585383198E+000 -0.3393545554227E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.7154937344760E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.1718121441478E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2025809286111E-001  0.2573029916687E-002 -0.1168876722782E-001
+-0.3051615487355E-001 -0.3820268560402E-001  0.2555909897674E+001
+ 0.1878091603541E+001  0.4683700746966E+000 -0.1059920555361E+001
+ 0.1847517242623E+001 -0.2499001862661E+000  0.3525331891854E+001
+-0.1519237664778E+001  0.5473817211119E+000  0.3813446273371E+001
+-0.1601812479397E+001 -0.3416113074297E+000 -0.1357139685720E+001
+! 12 Velocities in a.u.
+-0.2675727230707E-003 -0.5133637892064E-005 -0.3182055074921E-003
+-0.5168300728237E-004 -0.2005962761141E-003  0.4012992387492E-003
+ 0.1085974192781E-002  0.4408127680157E-002 -0.1013736282498E-002
+ 0.1324777963864E-002 -0.3261613003071E-002  0.2124785747967E-002
+ 0.1004362230063E-002  0.4499742085510E-002 -0.3331024233878E-003
+ 0.3861947124034E-003 -0.3196627848951E-002 -0.1767303112595E-002
+! 0 Step
+          27
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9908030100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1398162730000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1556808660000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.4253866137000E-002  0.0000000000000E+000    -0.1188102889000E-001  0.0000000000000E+000     0.2591496879000E-001  0.0000000000000E+000
+-0.1188102889000E-001  0.0000000000000E+000     0.4538620025000E-001  0.0000000000000E+000     0.1771889576000E-001  0.0000000000000E+000
+ 0.2591496879000E-001  0.0000000000000E+000     0.1771889576000E-001  0.0000000000000E+000     0.9716401261000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4505255366000E-001  0.0000000000000E+000     0.5517118458000E-001  0.0000000000000E+000     0.2398545087000E-001  0.0000000000000E+000
+ 0.5517118458000E-001  0.0000000000000E+000     0.9276104842000E-001  0.0000000000000E+000    -0.9235475957000E-001  0.0000000000000E+000
+ 0.2398545087000E-001  0.0000000000000E+000    -0.9235475957000E-001  0.0000000000000E+000     0.1296790289000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1772430961000E-001  0.0000000000000E+000    -0.9870684671000E+000  0.0000000000000E+000    -0.2223533245000E-001  0.0000000000000E+000
+-0.9870684671000E+000  0.0000000000000E+000    -0.8690889941000E-001  0.0000000000000E+000     0.1623917417000E+001  0.0000000000000E+000
+-0.2223533245000E-001  0.0000000000000E+000     0.1623917417000E+001  0.0000000000000E+000     0.3452506016000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.6634979425404E+000 -0.7481781073011E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.7344740191815E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5987095259779E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2135475202199E-001  0.2557315361471E-002 -0.1302228131767E-001
+-0.3071583907667E-001 -0.3904058188311E-001  0.2557572907494E+001
+ 0.1882321327645E+001  0.4867376506464E+000 -0.1064028020655E+001
+ 0.1852839162426E+001 -0.2635529947735E+000  0.3534122588314E+001
+-0.1515069926700E+001  0.5662028989938E+000  0.3812099928791E+001
+-0.1600096581698E+001 -0.3549832973895E+000 -0.1364399710915E+001
+! 12 Velocities in a.u.
+-0.2628112480712E-003 -0.2442617092252E-005 -0.3266195697813E-003
+-0.4471640268021E-004 -0.2047875278562E-003  0.4028932080248E-003
+ 0.9577096525218E-003  0.4475912639850E-002 -0.9723082931203E-003
+ 0.1246280433171E-002 -0.3341941280902E-002  0.2126012507735E-002
+ 0.1012487314991E-002  0.4604817225095E-002 -0.3180129275001E-003
+ 0.4451874593568E-003 -0.3271296677014E-002 -0.1743841675935E-002
+! 0 Step
+          28
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9937575900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1396286730000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1551865060000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.4737692827000E-002  0.0000000000000E+000    -0.1275906555000E-001  0.0000000000000E+000     0.2673334827000E-001  0.0000000000000E+000
+-0.1275906555000E-001  0.0000000000000E+000     0.4600642394000E-001  0.0000000000000E+000     0.1905951302000E-001  0.0000000000000E+000
+ 0.2673334827000E-001  0.0000000000000E+000     0.1905951302000E-001  0.0000000000000E+000     0.9920845918000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4618745576000E-001  0.0000000000000E+000     0.5524919088000E-001  0.0000000000000E+000     0.2409711817000E-001  0.0000000000000E+000
+ 0.5524919088000E-001  0.0000000000000E+000     0.9386858931000E-001  0.0000000000000E+000    -0.9293224603000E-001  0.0000000000000E+000
+ 0.2409711817000E-001  0.0000000000000E+000    -0.9293224603000E-001  0.0000000000000E+000     0.1299519726000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1839393254000E-001  0.0000000000000E+000    -0.9730826276000E+000  0.0000000000000E+000    -0.2307968507000E-001  0.0000000000000E+000
+-0.9730826276000E+000  0.0000000000000E+000    -0.9081900257000E-001  0.0000000000000E+000     0.1606933379000E+001  0.0000000000000E+000
+-0.2307968507000E-001  0.0000000000000E+000     0.1606933379000E+001  0.0000000000000E+000     0.3828361452000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.2168656627957E+000 -0.9762014568214E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.7532360067601E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5834717558752E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2243108846963E-001  0.2552833687440E-002 -0.1438934757208E-001
+-0.3088588237709E-001 -0.3989592515133E-001  0.2559241129416E+001
+ 0.1886010210086E+001  0.5053781501953E+000 -0.1067959867478E+001
+ 0.1857821831670E+001 -0.2775322750014E+000  0.3542910347406E+001
+-0.1510866141469E+001  0.5854556151389E+000  0.3810816855110E+001
+-0.1598131547164E+001 -0.3686592871699E+000 -0.1371558247831E+001
+! 12 Velocities in a.u.
+-0.2577498036641E-003  0.2997244851369E-006 -0.3344296271110E-003
+-0.3737104140948E-004 -0.2090295797614E-003  0.4038280897692E-003
+ 0.8245175051340E-003  0.4540131011699E-002 -0.9288765191941E-003
+ 0.1160844183971E-002 -0.3419508824418E-002  0.2123438582857E-002
+ 0.1021931328068E-002  0.4708393390484E-002 -0.3026169811522E-003
+ 0.5066461284385E-003 -0.3343666876219E-002 -0.1718233930863E-002
+! 0 Step
+          29
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9967857600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1394428800000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1546820970000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.5149532410000E-002  0.0000000000000E+000    -0.1360286997000E-001  0.0000000000000E+000     0.2753628035000E-001  0.0000000000000E+000
+-0.1360286997000E-001  0.0000000000000E+000     0.4659409048000E-001  0.0000000000000E+000     0.2035552692000E-001  0.0000000000000E+000
+ 0.2753628035000E-001  0.0000000000000E+000     0.2035552692000E-001  0.0000000000000E+000     0.1011370491000E+000  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4734859735000E-001  0.0000000000000E+000     0.5534424244000E-001  0.0000000000000E+000     0.2417089660000E-001  0.0000000000000E+000
+ 0.5534424244000E-001  0.0000000000000E+000     0.9490052789000E-001  0.0000000000000E+000    -0.9358035555000E-001  0.0000000000000E+000
+ 0.2417089660000E-001  0.0000000000000E+000    -0.9358035555000E-001  0.0000000000000E+000     0.1300080936000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1906564357000E-001  0.0000000000000E+000    -0.9590496414000E+000  0.0000000000000E+000    -0.2389450606000E-001  0.0000000000000E+000
+-0.9590496414000E+000  0.0000000000000E+000    -0.9473196726000E-001  0.0000000000000E+000     0.1590427408000E+001  0.0000000000000E+000
+-0.2389450606000E-001  0.0000000000000E+000     0.1590427408000E+001  0.0000000000000E+000     0.4218825726000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.2916940245997E+000 -0.9565116810645E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.7718169229085E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8035480160966E+000
+! 10 Runtime (sec)
+           1
+! 11 Geometry in a.u.
+-0.2348589821749E-001  0.2559793565865E-002 -0.1578743736181E-001
+-0.3102483311503E-001 -0.4076889588110E-001  0.2560911869095E+001
+ 0.1889138664920E+001  0.5242767012881E+000 -0.1071708226932E+001
+ 0.1862437341091E+001 -0.2918264332709E+000  0.3551679761948E+001
+-0.1506620317696E+001  0.6051331892147E+000  0.3809597808444E+001
+-0.1595907492303E+001 -0.3826296538211E+000 -0.1378606541154E+001
+! 12 Velocities in a.u.
+-0.2524054825936E-003  0.3091784391555E-005 -0.3416212620235E-003
+-0.2970209540040E-004 -0.2133076777752E-003  0.4041193542109E-003
+ 0.6867720804159E-003  0.4600723497094E-002 -0.8836368149973E-003
+ 0.1068846725744E-002 -0.3494230385009E-002  0.2117212078055E-002
+ 0.1032954101165E-002  0.4810231536429E-002 -0.2871637727571E-003
+ 0.5704194916129E-003 -0.3413681945255E-002 -0.1690538806984E-002
+! 0 Step
+          30
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9998787700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1392585630000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1541678360000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.5481148070000E-002  0.0000000000000E+000    -0.1440897374000E-001  0.0000000000000E+000    -0.2832716090000E-001  0.0000000000000E+000
+-0.1440897374000E-001  0.0000000000000E+000     0.4716044820000E-001  0.0000000000000E+000    -0.2160269022000E-001  0.0000000000000E+000
+-0.2832716090000E-001  0.0000000000000E+000    -0.2160269022000E-001  0.0000000000000E+000     0.1029634306000E+000  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4853644562000E-001  0.0000000000000E+000     0.5545842014000E-001  0.0000000000000E+000    -0.2420698255000E-001  0.0000000000000E+000
+ 0.5545842014000E-001  0.0000000000000E+000     0.9586075278000E-001  0.0000000000000E+000     0.9430498325000E-001  0.0000000000000E+000
+-0.2420698255000E-001  0.0000000000000E+000     0.9430498325000E-001  0.0000000000000E+000     0.1298509646000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1974130705000E-001  0.0000000000000E+000    -0.9449878274000E+000  0.0000000000000E+000     0.2468119256000E-001  0.0000000000000E+000
+-0.9449878274000E+000  0.0000000000000E+000    -0.9866097469000E-001  0.0000000000000E+000    -0.1574437694000E+001  0.0000000000000E+000
+ 0.2468119256000E-001  0.0000000000000E+000    -0.1574437694000E+001  0.0000000000000E+000     0.4623201116000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.7299492424805E+000 -0.6835013558159E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.7902502063246E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7426784444207E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.2451804635012E-001  0.2578397410282E-002 -0.1721396602964E-001
+-0.3113146746275E-001 -0.4165961163914E-001  0.2562582499272E+001
+ 0.1891688630343E+001  0.5434181961544E+000 -0.1075266019450E+001
+ 0.1866659350073E+001 -0.3064235318921E+000  0.3560416038589E+001
+-0.1502325393148E+001  0.6252279311313E+000  0.3808442506137E+001
+-0.1593415162080E+001 -0.3968845474294E+000 -0.1385536087176E+001
+! 12 Velocities in a.u.
+-0.2467946362259E-003  0.5932136148957E-005 -0.3481818608600E-003
+-0.2176436922226E-004 -0.2176061946942E-003  0.4037839576069E-003
+ 0.5448363428426E-003  0.4657635426000E-002 -0.8367752535233E-003
+ 0.9706680942849E-003 -0.3566024884303E-002  0.2107481256000E-002
+ 0.1045812200923E-002  0.4910082899771E-002 -0.2719052280322E-003
+ 0.6363552235438E-003 -0.3481288614907E-002 -0.1660818652205E-002
diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.lis b/tests/RESULTS/PYSCF_CSDM_curvature/output.lis
new file mode 100644
index 0000000..da14cbb
--- /dev/null
+++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.lis
@@ -0,0 +1,36 @@
+#===============================================================================================================================================================================
+#     Step |         Time |         State |                                     Energy |      Angular |     Gradient |      Density |           Expectation Value |    Runtime |
+#          |              |  diag |   MCH |          kin |          pot |          tot |     Momentum |          RMS |        Total |           DM |            S |            |
+#          |         [fs] |       |       |         [eV] |         [eV] |         [eV] |       [hbar] |     [eV/Ang] |              |      [Debye] |              |      [sec] |
+#===============================================================================================================================================================================
+         0        0.00000       2       2       0.351126      39.693726      40.044853       0.001117       2.631041       1.000000       0.150612       0.000000            3
+         1        0.10000       2       2       0.400313      39.644542      40.044855       0.001116       2.570809       1.000000       0.145138       0.000000            2
+         2        0.20000       2       2       0.453712      39.591104      40.044816       0.001116       2.505278       1.000000       0.141426       0.000000            1
+         3        0.30000       2       2       0.510838      39.533945      40.044783       0.001116       2.435442       1.000000       0.139604       0.000000            2
+         4        0.40000       2       2       0.571180      39.473571      40.044751       0.001116       2.362259       1.000000       0.139763       0.000000            2
+         5        0.50000       2       2       0.634217      39.410500      40.044717       0.001116       2.286746       1.000000       0.141866       0.000000            2
+         6        0.60000       2       2       0.699427      39.345303      40.044730       0.001116       2.210051       1.000000       0.145766       0.000000            2
+         7        0.70000       2       2       0.766300      39.278405      40.044706       0.001116       2.133107       1.000000       0.151256       0.000000            2
+         8        0.80000       2       2       0.834346      39.210337      40.044683       0.001116       2.057056       1.000000       0.158082       0.000000            2
+         9        0.90000       2       2       0.903103      39.141560      40.044663       0.001115       1.982959       1.000000       0.165989       0.000000            2
+        10        1.00000       2       2       0.972146      39.072500      40.044646       0.001115       1.911836       1.000000       0.174739       0.000000            2
+        11        1.10000       2       2       1.041094      39.003538      40.044632       0.001114       1.844632       1.000000       0.184126       0.000000            2
+        12        1.20000       2       2       1.109611      38.935011      40.044622       0.001114       1.782210       1.000000       0.193974       0.000000            2
+        13        1.30000       2       2       1.177410      38.867115      40.044525       0.001113       1.725195       1.000000       0.204149       0.000000            2
+        14        1.40000       2       2       1.244256      38.800258      40.044514       0.001113       1.674399       1.000000       0.214514       0.000000            2
+        15        1.50000       2       2       1.309967      38.734539      40.044506       0.001114       1.630133       1.000000       0.224984       0.000000            2
+        16        1.60000       2       2       1.374407      38.670093      40.044501       0.001114       1.592629       1.000000       0.235484       0.000000            2
+        17        1.70000       2       2       1.437489      38.607010      40.044499       0.001114       1.561925       1.000000       0.245955       0.000000            2
+        18        1.80000       2       2       1.499167      38.545331      40.044498       0.001114       1.537858       1.000000       0.256348       0.000000            2
+        19        1.90000       2       2       1.559435      38.485066      40.044501       0.001114       1.520096       1.000000       0.266628       0.000000            2
+        20        2.00000       2       2       1.618319      38.426185      40.044504       0.001114       1.508153       1.000000       0.276766       0.000000            2
+        21        2.10000       2       2       1.675876      38.368634      40.044509       0.001114       1.501430       1.000000       0.286744       0.000000            2
+        22        2.20000       2       2       1.732182      38.312333      40.044515       0.001114       1.499255       1.000000       0.296549       0.000000            1
+        23        2.30000       2       2       1.787333      38.257189      40.044522       0.001114       1.500917       1.000000       0.306178       0.000000            2
+        24        2.40000       2       2       1.841437      38.203092      40.044529       0.001114       1.505712       1.000000       0.315632       0.000000            3
+        25        2.50000       2       2       1.894606      38.149930      40.044536       0.001114       1.512962       1.000000       0.324920       0.000000            2
+        26        2.60000       2       2       1.946957      38.097585      40.044543       0.001114       1.522042       1.000000       0.334058       0.000000            2
+        27        2.70000       2       2       1.998605      38.045943      40.044548       0.001114       1.532390       1.000000       0.343067       0.000000            2
+        28        2.80000       2       2       2.049659      37.994894      40.044554       0.001114       1.543524       1.000000       0.351975       0.000000            2
+        29        2.90000       2       2       2.100221      37.944337      40.044558       0.001114       1.555032       1.000000       0.360814       0.000000            1
+        30        3.00000       2       2       2.150380      37.894182      40.044562       0.001114       1.566583       1.000000       0.369624       0.000000            3
diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.log b/tests/RESULTS/PYSCF_CSDM_curvature/output.log
new file mode 100644
index 0000000..ee5fcf8
--- /dev/null
+++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.log
@@ -0,0 +1,310 @@
+
+                                ,._gz,                                        ,._\
+                               .g@@@p                                       ._Q@$+
+                            ,.Q@@@@@f                                    ._Q@@@+  
+                           .g@@@@@@@I                                 ._g@@@@F!   
+                       ,,_zQ@@@@@@@@Q_,                            ,_zQ@@@@$+     
+                .__ggQ@@@@@@@@@@@@@@@@@L_.              ,         _Q@@@@@@v       
+       , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L,    .zQ@@@@@@F`        
+   .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+          
+  G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D            
+    =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L,           
+        =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B*   <V@$@@@Q_,         
+                   @@@@@@@@@@P^^^^^^--`     -q@@$=`     =4V`       =X@@@@_        
+                   1@@@@@@@$!                  ^`                       -`        
+                   -q@@@@@@]                                                      
+                    ($@@@@$`                                                      
+                     4@@@@p                                                       
+                      d@@@p                                                       
+                       d@@b                                                       
+                        =4!                                                       
+
+
+ EXECUTION INFORMATION:
+ Start date: Fri Jul 26 14:03:26 2024
+ Run host: Matthews-iMac.local
+ Run directory: /Users/mhennefarth/Developer/sharc_test/scratch/TRAJ
+
+ BUILD INFORMATION:
+ Build date: Thu Feb  1 12:28:36 CST 2024
+ Build host: Matthews-iMac.local
+ Build directory: /Users/mhennefarth/Developer/sharc/source
+ Compiler: /opt/homebrew/bin/gfortran
+ PYSHARC activated: false
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Program SHARC started    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+
+ Version: 3.0 (January 26, 2023)
+ 
+ Print level:            1
+
+ =============================================================
+                          Input File
+ =============================================================
+ printlevel 1
+ geomfile "geom"
+ veloc external
+ velocfile "veloc"
+ nstates 3
+ actstates 3
+ state 2 mch
+ coeff auto
+ rngseed -29053
+ ezero -78.0559336700
+ tmax 3.00000
+ stepsize 0.100000
+ nsubsteps 250
+ integrator fvv
+ method scp
+ surf diagonal
+ coupling ktdc
+ pointer_basis diag
+ neom_rep diag
+ neom gdiff
+ nogradcorrect 
+ decoherence_scheme dom
+ switching_procedure csdm
+ decotime_method csdm
+ nospinorbit 
+ output_format ascii
+ output_dat_steps 1
+ ktdc_method gradient
+
+ =============================================================
+                             Restart
+ =============================================================
+ NO RESTART requested. Setting up the initial data from input files...
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Initializing Dynamics    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                                    Fri Jul 26 14:03:26 2024
+
+ =============================================================
+                  Number of States and Atoms
+ =============================================================
+
+ =============================================================
+                           Allocation
+ =============================================================
+
+ =============================================================
+                        Simulation Time
+ =============================================================
+Using fixed stepsize Velocity-Verlet integrator
+Found nsteps=     30 and stepsize=     0.100 fs.
+
+
+ Warning! Requested writing overlaps but no overlap calculated. Writing of overlap disabled.
+ =============================================================
+                        Dynamics options
+ =============================================================
+
+
+ =============================================================
+                             Geometry
+ =============================================================
+
+ =============================================================
+                Initial State and Coefficients
+ =============================================================
+
+ =============================================================
+                        Laser Field
+ =============================================================
+
+ =============================================================
+                        Thermostat
+ =============================================================
+
+ =============================================================
+                      Finalizing Input
+ =============================================================
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      1  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:28 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      2  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:30 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      3  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:31 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      4  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:33 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      5  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:35 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      6  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:37 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      7  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:39 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      8  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:41 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      9  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:43 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     10  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:45 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     11  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:47 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     12  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:49 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     13  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:51 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     14  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:53 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     15  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:55 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     16  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:57 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     17  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:03:59 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     18  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:01 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     19  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:03 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     20  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:05 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     21  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:07 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     22  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:09 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     23  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:10 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     24  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:12 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     25  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:15 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     26  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:17 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     27  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:19 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     28  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:21 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     29  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:23 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     30  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     3.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:24 2024
+
+Total wallclock time:    0 days    0 h    1 min    2 sec
+ ------------------------------------------------------------------------------------------
+ SHARC fun fact #4: SHARC is a common misspelling of a flightless, cartilaginous fish belon
+ ging to the superorder selachimorpha, usually referred to as "sea dogs" until the 16th cen
+ tury.
+ ------------------------------------------------------------------------------------------
diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.xyz b/tests/RESULTS/PYSCF_CSDM_curvature/output.xyz
new file mode 100644
index 0000000..e8aa172
--- /dev/null
+++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.xyz
@@ -0,0 +1,248 @@
+           6
+  t=         0.00000    2    2
+C       0.005019373      0.003213042      0.002542141
+C      -0.012651225     -0.011141069      1.335790852
+H       0.889680133      0.066533038     -0.496955701
+H       0.903482207     -0.019334209      1.775644606
+H      -0.853813407      0.112995199      2.037204937
+H      -0.848477803     -0.065796365     -0.616050593
+           6
+  t=         0.10000    2    2
+C       0.004524927      0.003099156      0.002629078
+C      -0.012626301     -0.011434678      1.336035243
+H       0.892976870      0.070529799     -0.498523418
+H       0.904255449     -0.020767491      1.776975155
+H      -0.852402458      0.117011780      2.036969185
+H      -0.848368248     -0.067524378     -0.619522674
+           6
+  t=         0.20000    2    2
+C       0.004010374      0.002987791      0.002678473
+C      -0.012626252     -0.011730405      1.336325070
+H       0.896523705      0.074772640     -0.500260861
+H       0.905322553     -0.022432293      1.778533478
+H      -0.850928063      0.121226703      2.036653007
+H      -0.848330490     -0.069470074     -0.623066387
+           6
+  t=         0.30000    2    2
+C       0.003477079      0.002878985      0.002690520
+C      -0.012650184     -0.012028506      1.336658751
+H       0.900297481      0.079263919     -0.502155936
+H       0.906674951     -0.024331000      1.780316287
+H      -0.849392682      0.125644170      2.036260465
+H      -0.848357285     -0.071635062     -0.626678037
+           6
+  t=         0.40000    2    2
+C       0.002926470      0.002772795      0.002665467
+C      -0.012697028     -0.012329239      1.337034649
+H       0.904274088      0.084005412     -0.504196121
+H       0.908302169     -0.026465701      1.782319340
+H      -0.847798980      0.130268249      2.035795960
+H      -0.848441064     -0.074020686     -0.630353797
+           6
+  t=         0.50000    2    2
+C       0.002360010      0.002669300      0.002603618
+C      -0.012765554     -0.012632875      1.337451089
+H       0.908428694      0.088998280     -0.506368574
+H       0.910191928     -0.028838127      1.784537483
+H      -0.846149806      0.135102839      2.035264197
+H      -0.848573967     -0.076627988     -0.634089708
+           6
+  t=         0.60000    2    2
+C       0.001779192      0.002568593      0.002505328
+C      -0.012854383     -0.012939692      1.337906362
+H       0.912735957      0.094243048     -0.508660245
+H       0.912330281     -0.031449619      1.786964703
+H      -0.844448163      0.140151644      2.034670144
+H      -0.848747881     -0.079457668     -0.637881682
+           6
+  t=         0.70000    2    2
+C       0.001185518      0.002470786      0.002370999
+C      -0.012962001     -0.013249978      1.338398742
+H       0.917170227      0.099739599     -0.511057968
+H       0.914701749     -0.034301099      1.789594184
+H      -0.842697178      0.145418153      2.034018990
+H      -0.848954471     -0.082510072     -0.641725487
+           6
+  t=         0.80000    2    2
+C       0.000580494      0.002376002      0.002201080
+C      -0.013086778     -0.013564027      1.338926491
+H       0.921705727      0.105487171     -0.513548570
+H       0.917289482     -0.037393049      1.792418380
+H      -0.840900072      0.150905621      2.033316111
+H      -0.849185220     -0.085785172     -0.645616763
+           6
+  t=         0.90000    2    2
+C      -0.000034388      0.002284376      0.001996065
+C      -0.013226981     -0.013882143      1.339487862
+H       0.926316729      0.111484375     -0.516118946
+H       0.920075423     -0.040725502      1.795429081
+H      -0.839060128      0.156617062      2.032567025
+H      -0.849431469     -0.089282564     -0.649551012
+           6
+  t=         1.00000    2    2
+C      -0.000657653      0.002196054      0.001756487
+C      -0.013380795     -0.014204634      1.340081111
+H       0.930977708      0.117729211     -0.518756145
+H       0.923040470     -0.044298042      1.798617492
+H      -0.837180659      0.162555242      2.031777355
+H      -0.849684453     -0.093001472     -0.653523607
+           6
+  t=         1.10000    2    2
+C      -0.001287855      0.002111187      0.001482920
+C      -0.013546337     -0.014531815      1.340704502
+H       0.935663476      0.124219100     -0.521447440
+H       0.926164651     -0.048109812      1.801974311
+H      -0.835264966      0.168722675      2.030952784
+H      -0.849935341     -0.096940756     -0.657529790
+           6
+  t=         1.20000    2    2
+C      -0.001923581      0.002029935      0.001175976
+C      -0.013721677     -0.014864007      1.341356306
+H       0.940349302      0.130950916     -0.524180391
+H       0.929427291     -0.052159521      1.805489805
+H      -0.833316307      0.175121625      2.030099016
+H      -0.850175274     -0.101098922     -0.661564686
+           6
+  t=         1.30000    2    2
+C      -0.002563457      0.001952459      0.000836304
+C      -0.013904855     -0.015201531      1.342034806
+H       0.945011021      0.137921020     -0.526942904
+H       0.932807177     -0.056445463      1.809153895
+H      -0.831337856      0.181754103      2.029221738
+H      -0.850395399     -0.105474143     -0.665623307
+           6
+  t=         1.40000    2    2
+C      -0.003206152      0.001878924      0.000464597
+C      -0.014093898     -0.015544712      1.342738299
+H       0.949625121      0.145125294     -0.529723277
+H       0.936282724     -0.060965526      1.812956235
+H      -0.829332664      0.188621865      2.028326587
+H      -0.850586912     -0.110064266     -0.669700576
+           6
+  t=         1.50000    2    2
+C      -0.003850382      0.001809495      0.000061584
+C      -0.014286835     -0.015893874      1.343465094
+H       0.954168817      0.152559190     -0.532510243
+H       0.939832117     -0.065717225      1.816886281
+H      -0.827303613      0.195726420      2.027419093
+H      -0.850741085     -0.114866846     -0.673791322
+           6
+  t=         1.60000    2    2
+C      -0.004494909      0.001744336     -0.000371965
+C      -0.014481715     -0.016249338      1.344213519
+H       0.958620111      0.160217764     -0.535293004
+H       0.943433463     -0.070697719      1.820933365
+H      -0.825253381      0.203069024      2.026504648
+H      -0.850849301     -0.119879159     -0.677890311
+           6
+  t=         1.70000    2    2
+C      -0.005138548      0.001683611     -0.000835238
+C      -0.014676621     -0.016611424      1.344981914
+H       0.962957842      0.168095706     -0.538061257
+H       0.947064918     -0.075903829      1.825086762
+H      -0.823184397      0.210650673      2.025588470
+H      -0.850903089     -0.125098222     -0.681992253
+           6
+  t=         1.80000    2    2
+C      -0.005780162      0.001627479     -0.001327378
+C      -0.014869684     -0.016980442      1.345768633
+H       0.967161727      0.176187378     -0.540805218
+H       0.950704818     -0.081332054      1.829335756
+H      -0.821098799      0.218472092      2.024675558
+H      -0.850894144     -0.130520808     -0.686091826
+           6
+  t=         1.90000    2    2
+C      -0.006418664      0.001576097     -0.001847481
+C      -0.015059097     -0.017356699      1.346572045
+H       0.971212383      0.184486844     -0.543515636
+H       0.954331783     -0.086978595      1.833669696
+H      -0.818998393      0.226533730      2.023770659
+H      -0.850814363     -0.136143464     -0.690183694
+           6
+  t=         2.00000    2    2
+C      -0.007053018      0.001529617     -0.002394598
+C      -0.015243124     -0.017740488      1.347390530
+H       0.975091349      0.192987892     -0.546183800
+H       0.957924824     -0.092839366      1.838078044
+H      -0.816884616      0.234835740      2.022878226
+H      -0.850655859     -0.141962529     -0.694262519
+           6
+  t=         2.10000    2    2
+C      -0.007682237      0.001488186     -0.002967732
+C      -0.015420112     -0.018132091      1.348222484
+H       0.978781097      0.201684065     -0.548801544
+H       0.961463425     -0.098910011      1.842550426
+H      -0.814758496      0.243377960      2.022002381
+H      -0.850410988     -0.147974142     -0.698322988
+           6
+  t=         2.20000    2    2
+C      -0.008305384      0.001451948     -0.003565838
+C      -0.015588500     -0.018531774      1.349066319
+H       0.982265035      0.210568676     -0.551361248
+H       0.964927627     -0.105185916      1.847076663
+H      -0.812620615      0.252159898      2.021146884
+H      -0.850072368     -0.154174257     -0.702359821
+           6
+  t=         2.30000    2    2
+C      -0.008921568      0.001421039     -0.004187822
+C      -0.015746827     -0.018939788      1.349920460
+H       0.985527502      0.219634829     -0.553855826
+H       0.968298088     -0.111662222      1.851646812
+H      -0.810471082      0.261180703      2.020315090
+H      -0.849632890     -0.160558655     -0.706367792
+           6
+  t=         2.40000    2    2
+C      -0.009529945      0.001395592     -0.004832545
+C      -0.015893738     -0.019356361      1.350783353
+H       0.988553764      0.228875436     -0.556278723
+H       0.971556144     -0.118333835      1.856251187
+H      -0.808309501      0.270439143      2.019509927
+H      -0.849085738     -0.167122950     -0.710341746
+           6
+  t=         2.50000    2    2
+C      -0.010129715      0.001375735     -0.005498824
+C      -0.016027989     -0.019781701      1.351653460
+H       0.991329998      0.238283227     -0.558623896
+H       0.974683850     -0.125195434      1.860880384
+H      -0.806134947      0.279933578      2.018733859
+H      -0.848424396     -0.173862601     -0.714276606
+           6
+  t=         2.60000    2    2
+C      -0.010720121      0.001361589     -0.006185429
+C      -0.016148454     -0.020215991      1.352529271
+H       0.993843277      0.247850770     -0.560885803
+H       0.977664022     -0.132241484      1.865525298
+H      -0.803945950      0.289661933      2.017988863
+H      -0.847642660     -0.180772919     -0.718167394
+           6
+  t=         2.70000    2    2
+C      -0.011300448      0.001353273     -0.006891095
+C      -0.016254122     -0.020659386      1.353409298
+H       0.996081550      0.257570472     -0.563059380
+H       0.980480260     -0.139466239      1.870177135
+H      -0.801740478      0.299621671      2.017276408
+H      -0.846734646     -0.187849071     -0.722009234
+           6
+  t=         2.80000    2    2
+C      -0.011870021      0.001350901     -0.007614515
+C      -0.016344105     -0.021112014      1.354292083
+H       0.998033623      0.267434600     -0.565140024
+H       0.983116975     -0.146863755      1.874827416
+H      -0.799515931      0.309809770      2.016597435
+H      -0.845694795     -0.195086093     -0.725797368
+           6
+  t=         2.90000    2    2
+C      -0.012428202      0.001354584     -0.008354352
+C      -0.016417635     -0.021573971      1.355176201
+H       0.999689130      0.277435283     -0.567123571
+H       0.985559398     -0.154427898      1.879467991
+H      -0.797269138      0.320222693      2.015952343
+H      -0.844517876     -0.202478893     -0.729527165
+           6
+  t=         3.00000    2    2
+C      -0.012974391      0.001364429     -0.009109239
+C      -0.016474063     -0.022045317      1.356060260
+H       1.001038513      0.287564525     -0.569006273
+H       0.987793589     -0.162152350      1.884091029
+H      -0.794996362      0.330856373      2.015340984
+H      -0.843198991     -0.210022258     -0.733194122
diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat
new file mode 100644
index 0000000..a8015ba
--- /dev/null
+++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat
@@ -0,0 +1,1653 @@
+SHARC_version   3.0
+ method           1
+ integrator           2
+ maxmult           1
+ nstates_m    3
+ natom           6
+ dtstep   4.1341373789560745     
+ nsteps          30
+ nsubsteps         250
+ ezero  -78.055933670000002     
+ write_overlap           0
+ write_grad           0
+ write_nacdr           0
+ write_property1d           0
+ write_property2d           0
+ n_property1d           1
+ n_property2d           1
+ laser           0
+************************************* End of settings *************************************
+! Atomic numbers
+ 0.6000000000000E+001
+ 0.6000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+! Elements
+ C 
+ C 
+ H 
+ H 
+ H 
+ H 
+! Atomic masses
+ 0.2187466181995E+005
+ 0.2187466181995E+005
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+********************************* End of header array data ********************************
+! 0 Step
+           0
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5662959500000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8235879300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1080879910000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4082797079000E-002  0.0000000000000E+000    -0.1936059139000E-001  0.0000000000000E+000    -0.8006570372000E-015  0.0000000000000E+000
+-0.1936059139000E-001  0.0000000000000E+000     0.1370874739000E-001  0.0000000000000E+000    -0.1936059139000E-001  0.0000000000000E+000
+-0.8006570372000E-015  0.0000000000000E+000    -0.1936059139000E-001  0.0000000000000E+000     0.2333469770000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1508425648000E-001  0.0000000000000E+000    -0.6869956696000E-001  0.0000000000000E+000    -0.2780909510000E-014  0.0000000000000E+000
+-0.6869956696000E-001  0.0000000000000E+000     0.4071018641000E-001  0.0000000000000E+000    -0.6869956696000E-001  0.0000000000000E+000
+-0.2780909510000E-014  0.0000000000000E+000    -0.6869956696000E-001  0.0000000000000E+000     0.6633611635000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.2690367762000E-001  0.0000000000000E+000     0.1718495943000E+001  0.0000000000000E+000     0.6482380706000E-013  0.0000000000000E+000
+ 0.1718495943000E+001  0.0000000000000E+000     0.8612101169000E-005  0.0000000000000E+000     0.1718495943000E+001  0.0000000000000E+000
+ 0.6482380706000E-013  0.0000000000000E+000     0.1718495943000E+001  0.0000000000000E+000    -0.2688645342000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.1000000000000E+001  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+-0.1230000000000E+003
+-0.1230000000000E+003
+-0.1230000000000E+003
+! 7 Ekin (a.u.)
+ 0.1290366065922E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.0000000000000E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+ 0.9485240000000E-002  0.6071770000000E-002  0.4803950000000E-002
+-0.2390735000000E-001 -0.2105357000000E-001  0.2524278870000E+001
+ 0.1681251790000E+001  0.1257292200000E+000 -0.9391101700000E+000
+ 0.1707333930000E+001 -0.3653636000000E-001  0.3355482000000E+001
+-0.1613473500000E+001  0.2135299800000E+000  0.3849759390000E+001
+-0.1603390670000E+001 -0.1243371100000E+000 -0.1164166900000E+001
+! 12 Velocities in a.u.
+-0.2211200000000E-003 -0.5263000000000E-004  0.4835000000000E-004
+ 0.1724000000000E-004 -0.1337800000000E-003  0.1009800000000E-003
+ 0.1444760000000E-002  0.1771350000000E-002 -0.6751800000000E-003
+ 0.2847900000000E-003 -0.6028500000000E-003  0.5556100000000E-003
+ 0.6299400000000E-003  0.1791640000000E-002 -0.8854000000000E-004
+ 0.6806000000000E-004 -0.7405500000000E-003 -0.1569910000000E-002
+! 0 Step
+           1
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5655212800000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8224313700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1079341450000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4320006412000E-002  0.0000000000000E+000    -0.1817767045000E-001  0.0000000000000E+000    -0.2291967988000E-015  0.0000000000000E+000
+-0.1817767045000E-001  0.0000000000000E+000     0.1466905106000E-001  0.0000000000000E+000    -0.1817767045000E-001  0.0000000000000E+000
+-0.2291967988000E-015  0.0000000000000E+000    -0.1817767045000E-001  0.0000000000000E+000     0.2501809571000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1604399787000E-001  0.0000000000000E+000    -0.6922700657000E-001  0.0000000000000E+000    -0.7328704484000E-015  0.0000000000000E+000
+-0.6922700657000E-001  0.0000000000000E+000     0.4283700382000E-001  0.0000000000000E+000    -0.6922700657000E-001  0.0000000000000E+000
+-0.7328704484000E-015  0.0000000000000E+000    -0.6922700657000E-001  0.0000000000000E+000     0.6963000977000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.2412202998000E-001  0.0000000000000E+000     0.1710693001000E+001  0.0000000000000E+000     0.1084791395000E-013  0.0000000000000E+000
+ 0.1710693001000E+001  0.0000000000000E+000    -0.6384422620000E-003  0.0000000000000E+000     0.1710693001000E+001  0.0000000000000E+000
+ 0.1084791395000E-013  0.0000000000000E+000     0.1710693001000E+001  0.0000000000000E+000    -0.2539891450000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9661755615783E+000  0.2578852151809E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1405876059182E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5478125947647E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+ 0.8553243320448E-002  0.5855028382727E-002  0.4920956765776E-002
+-0.2385847921216E-001 -0.2160842801434E-001  0.2524788465012E+001
+ 0.1687535644777E+001  0.1331080942994E+000 -0.9420761166687E+000
+ 0.1708834177440E+001 -0.3906442435181E-001  0.3357982058544E+001
+-0.1610880538804E+001  0.2209679781951E+000  0.3849336860797E+001
+-0.1603252563536E+001 -0.1274384561500E+000 -0.1170739212207E+001
+! 12 Velocities in a.u.
+-0.2294204279382E-003 -0.5220424078297E-004  0.8009227818483E-005
+ 0.6531464621974E-005 -0.1346534242178E-003  0.1454759996814E-003
+ 0.1590258198238E-002  0.1798866548591E-002 -0.7568578811162E-003
+ 0.4396956147143E-003 -0.6208943531274E-003  0.6530326458657E-003
+ 0.6238513874069E-003  0.1807280163477E-002 -0.1153095348272E-003
+ 0.8127649902963E-007 -0.7603320882904E-003 -0.1608360813480E-002
+! 0 Step
+           2
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5646884800000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8211146100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1077540750000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4503891355000E-002  0.0000000000000E+000    -0.1698686266000E-001  0.0000000000000E+000     0.1499244351000E-015  0.0000000000000E+000
+-0.1698686266000E-001  0.0000000000000E+000     0.1565313452000E-001  0.0000000000000E+000    -0.1698686266000E-001  0.0000000000000E+000
+ 0.1499244351000E-015  0.0000000000000E+000    -0.1698686266000E-001  0.0000000000000E+000     0.2680237768000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1699723759000E-001  0.0000000000000E+000    -0.6971857242000E-001  0.0000000000000E+000     0.3977208602000E-015  0.0000000000000E+000
+-0.6971857242000E-001  0.0000000000000E+000     0.4498534197000E-001  0.0000000000000E+000    -0.6971857242000E-001  0.0000000000000E+000
+ 0.3977208602000E-015  0.0000000000000E+000    -0.6971857242000E-001  0.0000000000000E+000     0.7297344634000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.2138466669000E-001  0.0000000000000E+000     0.1703026800000E+001  0.0000000000000E+000    -0.1673679766000E-014  0.0000000000000E+000
+ 0.1703026800000E+001  0.0000000000000E+000    -0.1351872659000E-002  0.0000000000000E+000     0.1703026800000E+001  0.0000000000000E+000
+-0.1673679766000E-014  0.0000000000000E+000     0.1703026800000E+001  0.0000000000000E+000    -0.2408841201000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.8695274406421E+000 -0.4938846322476E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1537440336389E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9103701158763E-001
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+ 0.7588328866729E-002  0.5640130993678E-002  0.4870172496202E-002
+-0.2385334605593E-001 -0.2216692150853E-001  0.2525481705536E+001
+ 0.1694400481719E+001  0.1406027428766E+000 -0.9453680789138E+000
+ 0.1710969454152E+001 -0.4167008510729E-001  0.3360881453342E+001
+-0.1608315325321E+001  0.2284730689561E+000  0.3848805979084E+001
+-0.1603389997984E+001 -0.1306237446132E+000 -0.1177465269116E+001
+! 12 Velocities in a.u.
+-0.2370282630220E-003 -0.5173389582825E-004 -0.3280056756248E-004
+-0.3880227106067E-005 -0.1355395099129E-003  0.1897979161597E-003
+ 0.1725554363022E-002  0.1827293313011E-002 -0.8327752791410E-003
+ 0.5915663845269E-003 -0.6403860867362E-003  0.7485897765736E-003
+ 0.6164745580678E-003  0.1824112392545E-002 -0.1408851520046E-003
+-0.6515340323506E-004 -0.7811491942322E-003 -0.1644243154594E-002
+! 0 Step
+           3
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5638188800000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8196567300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1075494580000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4621379174000E-002  0.0000000000000E+000    -0.1578865192000E-001  0.0000000000000E+000     0.1527832475000E-014  0.0000000000000E+000
+-0.1578865192000E-001  0.0000000000000E+000     0.1664960805000E-001  0.0000000000000E+000    -0.1578865192000E-001  0.0000000000000E+000
+ 0.1527832475000E-014  0.0000000000000E+000    -0.1578865192000E-001  0.0000000000000E+000     0.2867783692000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1794833249000E-001  0.0000000000000E+000    -0.7018130240000E-001  0.0000000000000E+000     0.6063479099000E-014  0.0000000000000E+000
+-0.7018130240000E-001  0.0000000000000E+000     0.4714197530000E-001  0.0000000000000E+000    -0.7018130240000E-001  0.0000000000000E+000
+ 0.6063479099000E-014  0.0000000000000E+000    -0.7018130240000E-001  0.0000000000000E+000     0.7633561811000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1870266786000E-001  0.0000000000000E+000     0.1695546639000E+001  0.0000000000000E+000    -0.1260414231000E-012  0.0000000000000E+000
+ 0.1695546639000E+001  0.0000000000000E+000    -0.2128433881000E-002  0.0000000000000E+000     0.1695546639000E+001  0.0000000000000E+000
+-0.1260414231000E-012  0.0000000000000E+000     0.1695546639000E+001  0.0000000000000E+000    -0.2295953563000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.7203191637319E+000  0.6936427771992E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1683100680367E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8255314849622E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+ 0.6593428516391E-002  0.5427278317721E-002  0.4649752660954E-002
+-0.2389056199600E-001 -0.2272910592285E-001  0.2526357766332E+001
+ 0.1701803002361E+001  0.1482166574746E+000 -0.9489617314883E+000
+ 0.1713725410845E+001 -0.4435931246809E-001  0.3364171604498E+001
+-0.1605783357777E+001  0.2360502406460E+000  0.3848171983651E+001
+-0.1603791269775E+001 -0.1338972123148E+000 -0.1184334266378E+001
+! 12 Velocities in a.u.
+-0.2439149338608E-003 -0.5121186953397E-004 -0.7403089686606E-004
+-0.1391824654521E-004 -0.1364405572033E-003  0.2338943559926E-003
+ 0.1850162095980E-002  0.1856498564882E-002 -0.9027156440938E-003
+ 0.7395490002014E-003 -0.6613082051687E-003  0.8418739022314E-003
+ 0.6077283295665E-003  0.1842165945517E-002 -0.1651239612716E-003
+-0.1274781293008E-003 -0.8029729424304E-003 -0.1677474394157E-002
+! 0 Step
+           4
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5629329500000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8180778600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1073222770000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4667803924000E-002  0.0000000000000E+000    -0.1458563088000E-001  0.0000000000000E+000    -0.1291422988000E-014  0.0000000000000E+000
+-0.1458563088000E-001  0.0000000000000E+000     0.1765354971000E-001  0.0000000000000E+000    -0.1458563088000E-001  0.0000000000000E+000
+-0.1291422988000E-014  0.0000000000000E+000    -0.1458563088000E-001  0.0000000000000E+000     0.3063929549000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1889637122000E-001  0.0000000000000E+000    -0.7061171087000E-001  0.0000000000000E+000    -0.5401823989000E-014  0.0000000000000E+000
+-0.7061171087000E-001  0.0000000000000E+000     0.4930660673000E-001  0.0000000000000E+000    -0.7061171087000E-001  0.0000000000000E+000
+-0.5401823989000E-014  0.0000000000000E+000    -0.7061171087000E-001  0.0000000000000E+000     0.7971684225000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1608834827000E-001  0.0000000000000E+000     0.1688284674000E+001  0.0000000000000E+000     0.1106540888000E-012  0.0000000000000E+000
+ 0.1688284674000E+001  0.0000000000000E+000    -0.2962698381000E-002  0.0000000000000E+000     0.1688284674000E+001  0.0000000000000E+000
+ 0.1106540888000E-012  0.0000000000000E+000     0.1688284674000E+001  0.0000000000000E+000    -0.2201374503000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.5316590118440E+000 -0.8469584966957E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1840836026986E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7386068100069E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+ 0.5571573176010E-002  0.5216697185505E-002  0.4258064700339E-002
+-0.2396842594252E-001 -0.2329504952361E-001  0.2527415608336E+001
+ 0.1709698130275E+001  0.1559527830987E+000 -0.9528319798874E+000
+ 0.1717084248483E+001 -0.4713796304729E-001  0.3367842298077E+001
+-0.1603290460514E+001  0.2437046031434E+000  0.3847440688803E+001
+-0.1604444022182E+001 -0.1372629455244E+000 -0.1191335088306E+001
+! 12 Velocities in a.u.
+-0.2500601243839E-003 -0.5063188743711E-004 -0.1156277970857E-003
+-0.2350950524153E-004 -0.1373596234769E-003  0.2777133512682E-003
+ 0.1963704259888E-002  0.1886347752587E-002 -0.9665241356736E-003
+ 0.8828348614525E-003 -0.6836288253293E-003  0.9325018728924E-003
+ 0.5975375993731E-003  0.1861466481070E-002 -0.1878905047377E-003
+-0.1867442133582E-003 -0.8257646281999E-003 -0.1707985435722E-002
+! 0 Step
+           5
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5620513200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8163988700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1070746420000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4640104248000E-002  0.0000000000000E+000    -0.1338060312000E-001  0.0000000000000E+000     0.1062821292000E-014  0.0000000000000E+000
+-0.1338060312000E-001  0.0000000000000E+000     0.1865885278000E-001  0.0000000000000E+000    -0.1338060312000E-001  0.0000000000000E+000
+ 0.1062821292000E-014  0.0000000000000E+000    -0.1338060312000E-001  0.0000000000000E+000     0.3267760131000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1983579768000E-001  0.0000000000000E+000    -0.7101353046000E-001  0.0000000000000E+000     0.4954596484000E-014  0.0000000000000E+000
+-0.7101353046000E-001  0.0000000000000E+000     0.5147876629000E-001  0.0000000000000E+000    -0.7101353046000E-001  0.0000000000000E+000
+ 0.4954596484000E-014  0.0000000000000E+000    -0.7101353046000E-001  0.0000000000000E+000     0.8312173490000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1354269129000E-001  0.0000000000000E+000     0.1681249864000E+001  0.0000000000000E+000    -0.1054757858000E-012  0.0000000000000E+000
+ 0.1681249864000E+001  0.0000000000000E+000    -0.3841477081000E-002  0.0000000000000E+000     0.1681249864000E+001  0.0000000000000E+000
+-0.1054757858000E-012  0.0000000000000E+000     0.1681249864000E+001  0.0000000000000E+000    -0.2122564545000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.3179713476308E+000  0.9481003227960E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2008605749362E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9921541943175E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+ 0.4525862701988E-002  0.5008639960880E-002  0.3693710264997E-002
+-0.2408494504476E-001 -0.2386483303040E-001  0.2528653976624E+001
+ 0.1718039448725E+001  0.1638134989820E+000 -0.9569532186022E+000
+ 0.1721024932045E+001 -0.5001174342834E-001  0.3371881786195E+001
+-0.1600842752727E+001  0.2514413569641E+000  0.3846618453334E+001
+-0.1605335322241E+001 -0.1407248611462E+000 -0.1198456359243E+001
+! 12 Velocities in a.u.
+-0.2554507510461E-003 -0.4998803661501E-004 -0.1575323843435E-003
+-0.3258614785089E-004 -0.1382998207769E-003  0.3212026641185E-003
+ 0.2065907817754E-002  0.1916703172244E-002 -0.1024106503838E-002
+ 0.1020670530213E-002 -0.7073064984100E-003  0.1020116682809E-002
+ 0.5858348043082E-003  0.1882032933476E-002 -0.2090579394224E-003
+-0.2428213427042E-003 -0.8494802803162E-003 -0.1735719499513E-002
+! 0 Step
+           6
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5611941700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8146398700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1068085570000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4533299136000E-002  0.0000000000000E+000    -0.1217404688000E-001  0.0000000000000E+000     0.1440413263000E-015  0.0000000000000E+000
+-0.1217404688000E-001  0.0000000000000E+000     0.1965793210000E-001  0.0000000000000E+000    -0.1217404688000E-001  0.0000000000000E+000
+ 0.1440413263000E-015  0.0000000000000E+000    -0.1217404688000E-001  0.0000000000000E+000     0.3478256506000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2076927786000E-001  0.0000000000000E+000    -0.7138687079000E-001  0.0000000000000E+000     0.8631791453000E-015  0.0000000000000E+000
+-0.7138687079000E-001  0.0000000000000E+000     0.5365615830000E-001  0.0000000000000E+000    -0.7138687079000E-001  0.0000000000000E+000
+ 0.8631791453000E-015  0.0000000000000E+000    -0.7138687079000E-001  0.0000000000000E+000     0.8654303874000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1107288162000E-001  0.0000000000000E+000     0.1674473705000E+001  0.0000000000000E+000    -0.2084539009000E-013  0.0000000000000E+000
+ 0.1674473705000E+001  0.0000000000000E+000    -0.4759338451000E-002  0.0000000000000E+000     0.1674473705000E+001  0.0000000000000E+000
+-0.2084539009000E-013  0.0000000000000E+000     0.1674473705000E+001  0.0000000000000E+000    -0.2059155852000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9358993361985E-001 -0.9956108297548E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2184391181975E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9324803949671E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+ 0.3459436179246E-002  0.4803382364164E-002  0.2955543663317E-002
+-0.2423785716625E-001 -0.2443855044076E-001  0.2530071400216E+001
+ 0.1726779623737E+001  0.1718006115562E+000 -0.9612995738425E+000
+ 0.1725523432864E+001 -0.5298616751420E-001  0.3376276903096E+001
+-0.1598446617389E+001  0.2592657685408E+000  0.3845712140319E+001
+-0.1606451735761E+001 -0.1442866818835E+000 -0.1205686494031E+001
+! 12 Velocities in a.u.
+-0.2600806014648E-003 -0.4927496266070E-004 -0.1996815770591E-003
+-0.4108602225386E-004 -0.1392644216175E-003  0.3643099251934E-003
+ 0.2156598204226E-002  0.1947426265380E-002 -0.1075424820398E-002
+ 0.1152363841606E-002 -0.7322899357447E-003  0.1104391329883E-002
+ 0.5725605761959E-003  0.1903878233730E-002 -0.2285091178453E-003
+-0.2955974233596E-003 -0.8740703487268E-003 -0.1760632207711E-002
+! 0 Step
+           7
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5603808100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8128202700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1065259740000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4344528189000E-002  0.0000000000000E+000    -0.1096733227000E-001  0.0000000000000E+000     0.1215762092000E-014  0.0000000000000E+000
+-0.1096733227000E-001  0.0000000000000E+000     0.2064344058000E-001  0.0000000000000E+000    -0.1096733227000E-001  0.0000000000000E+000
+ 0.1215762092000E-014  0.0000000000000E+000    -0.1096733227000E-001  0.0000000000000E+000     0.3694235297000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2169691038000E-001  0.0000000000000E+000    -0.7173448687000E-001  0.0000000000000E+000     0.7175443925000E-014  0.0000000000000E+000
+-0.7173448687000E-001  0.0000000000000E+000     0.5583679301000E-001  0.0000000000000E+000    -0.7173448687000E-001  0.0000000000000E+000
+ 0.7175443925000E-014  0.0000000000000E+000    -0.7173448687000E-001  0.0000000000000E+000     0.8997667564000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.8680418021000E-002  0.0000000000000E+000     0.1667979867000E+001  0.0000000000000E+000    -0.1585166760000E-012  0.0000000000000E+000
+ 0.1667979867000E+001  0.0000000000000E+000    -0.5707903985000E-002  0.0000000000000E+000     0.1667979867000E+001  0.0000000000000E+000
+-0.1585166760000E-012  0.0000000000000E+000     0.1667979867000E+001  0.0000000000000E+000    -0.2009622599000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.1283817944418E+000  0.9917248181103E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2366232062674E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2077607435314E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+ 0.2375444829874E-002  0.4601221030915E-002  0.2042688121779E-002
+-0.2442465556546E-001 -0.2501630953233E-001  0.2531666191182E+001
+ 0.1735870795220E+001  0.1799153544149E+000 -0.9658451264987E+000
+ 0.1730552992909E+001 -0.5606651781953E-001  0.3381013197151E+001
+-0.1596108664568E+001  0.2671831453062E+000  0.3844729077163E+001
+-0.1607779402955E+001 -0.1479519149472E+000 -0.1213013750084E+001
+! 12 Velocities in a.u.
+-0.2639497781967E-003 -0.4848792086930E-004 -0.2420086348034E-003
+-0.4895315689580E-004 -0.1402568022203E-003  0.4069825501740E-003
+ 0.2235692319638E-002  0.1978379194854E-002 -0.1120493015450E-002
+ 0.1277289035261E-002 -0.7585189472784E-003  0.1185031894586E-002
+ 0.5576643723071E-003  0.1927009354426E-002 -0.2461368717510E-003
+-0.3449782751651E-003 -0.8994804532589E-003 -0.1782691433412E-002
+! 0 Step
+           8
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5596293000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8109589900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1062288680000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4072158978000E-002  0.0000000000000E+000    -0.9761579624000E-002  0.0000000000000E+000     0.2098441086000E-014  0.0000000000000E+000
+-0.9761579624000E-002  0.0000000000000E+000     0.2160789033000E-001  0.0000000000000E+000    -0.9761579624000E-002  0.0000000000000E+000
+ 0.2098441086000E-014  0.0000000000000E+000    -0.9761579624000E-002  0.0000000000000E+000     0.3914362169000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2261908310000E-001  0.0000000000000E+000    -0.7205772253000E-001  0.0000000000000E+000     0.1111961569000E-013  0.0000000000000E+000
+-0.7205772253000E-001  0.0000000000000E+000     0.5801905909000E-001  0.0000000000000E+000    -0.7205772253000E-001  0.0000000000000E+000
+ 0.1111961569000E-013  0.0000000000000E+000    -0.7205772253000E-001  0.0000000000000E+000     0.9341903508000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.6364863144000E-002  0.0000000000000E+000     0.1661788056000E+001  0.0000000000000E+000    -0.2193025541000E-012  0.0000000000000E+000
+ 0.1661788056000E+001  0.0000000000000E+000    -0.6678684884000E-002  0.0000000000000E+000     0.1661788056000E+001  0.0000000000000E+000
+-0.2193025541000E-012  0.0000000000000E+000     0.1661788056000E+001  0.0000000000000E+000    -0.1972223291000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.3368716115608E+000 -0.9415505920153E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2552258565907E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9079557364141E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+ 0.1277026890826E-002  0.4402470911976E-002  0.9545497769758E-003
+-0.2464261531773E-001 -0.2559823221818E-001  0.2533436443762E+001
+ 0.1745264942110E+001  0.1881583943145E+000 -0.9705641179586E+000
+ 0.1736084409553E+001 -0.5925781057938E-001  0.3386075072397E+001
+-0.1593835695136E+001  0.2751988113442E+000  0.3843677013036E+001
+-0.1609304110925E+001 -0.1517238334104E+000 -0.1220426276611E+001
+! 12 Velocities in a.u.
+-0.2670641610785E-003 -0.4762282202047E-004 -0.2844439341114E-003
+-0.5613814594320E-004 -0.1412803823102E-003  0.4491680135368E-003
+ 0.2303191634401E-002  0.2009426361441E-002 -0.1159372375496E-002
+ 0.1394890587375E-002 -0.7859255117119E-003  0.1261779395803E-002
+ 0.5411050739784E-003  0.1951427452269E-002 -0.2618450486779E-003
+-0.3908869826836E-003 -0.9256521442253E-003 -0.1801876643703E-002
+! 0 Step
+           9
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5589562500000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8090734500000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1059190650000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3715773588000E-002  0.0000000000000E+000    -0.8557491102000E-002  0.0000000000000E+000     0.1844655373000E-015  0.0000000000000E+000
+-0.8557491102000E-002  0.0000000000000E+000     0.2254418490000E-001  0.0000000000000E+000    -0.8557491102000E-002  0.0000000000000E+000
+ 0.1844655373000E-015  0.0000000000000E+000    -0.8557491102000E-002  0.0000000000000E+000     0.4137259621000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2353640894000E-001  0.0000000000000E+000    -0.7236022152000E-001  0.0000000000000E+000     0.8985556365000E-015  0.0000000000000E+000
+-0.7236022152000E-001  0.0000000000000E+000     0.6020146871000E-001  0.0000000000000E+000    -0.7236022152000E-001  0.0000000000000E+000
+ 0.8985556365000E-015  0.0000000000000E+000    -0.7236022152000E-001  0.0000000000000E+000     0.9686652849000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.4123526448000E-002  0.0000000000000E+000     0.1655918302000E+001  0.0000000000000E+000    -0.1613793092000E-013  0.0000000000000E+000
+ 0.1655918302000E+001  0.0000000000000E+000    -0.7663482006000E-002  0.0000000000000E+000     0.1655918302000E+001  0.0000000000000E+000
+-0.1613793092000E-013  0.0000000000000E+000     0.1655918302000E+001  0.0000000000000E+000    -0.1945049046000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.5232859226137E+000  0.8521571704764E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2740717498605E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3422720772740E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+ 0.1672849680853E-003  0.4207462453703E-002 -0.3091724786751E-003
+-0.2488882118052E-001 -0.2618445455118E-001  0.2535380035731E+001
+ 0.1754914216473E+001  0.1965298436771E+000 -0.9754311358460E+000
+ 0.1742086331542E+001 -0.6256476588962E-001  0.3391445935879E+001
+-0.1591634659143E+001  0.2833180836517E+000  0.3842564070356E+001
+-0.1611011363927E+001 -0.1556054612059E+000 -0.1227912161254E+001
+! 12 Velocities in a.u.
+-0.2694346803356E-003 -0.4667623721218E-004 -0.3269157106728E-003
+-0.6259841384238E-004 -0.1423385668330E-003  0.4908140808155E-003
+ 0.2359173604743E-002  0.2040435578179E-002 -0.1192166212801E-002
+ 0.1504685607497E-002 -0.8144348547423E-003  0.1334411094531E-002
+ 0.5228516280221E-003  0.1977127990091E-002 -0.2755492063678E-003
+-0.4332638540195E-003 -0.9525237570311E-003 -0.1818178768114E-002
+! 0 Step
+          10
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5583765400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8071798000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1055983060000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3276249956000E-002  0.0000000000000E+000     0.7356012878000E-002  0.0000000000000E+000    -0.8836925058000E-015  0.0000000000000E+000
+ 0.7356012878000E-002  0.0000000000000E+000     0.2344544691000E-001  0.0000000000000E+000     0.7356012878000E-002  0.0000000000000E+000
+-0.8836925058000E-015  0.0000000000000E+000     0.7356012878000E-002  0.0000000000000E+000     0.4361464386000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2444957603000E-001  0.0000000000000E+000     0.7264532815000E-001  0.0000000000000E+000    -0.5471954874000E-014  0.0000000000000E+000
+ 0.7264532815000E-001  0.0000000000000E+000     0.6238252100000E-001  0.0000000000000E+000     0.7264532815000E-001  0.0000000000000E+000
+-0.5471954874000E-014  0.0000000000000E+000     0.7264532815000E-001  0.0000000000000E+000     0.1003154660000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1952292111000E-002  0.0000000000000E+000    -0.1650388331000E+001  0.0000000000000E+000     0.1072854485000E-012  0.0000000000000E+000
+-0.1650388331000E+001  0.0000000000000E+000    -0.8654249516000E-002  0.0000000000000E+000    -0.1650388331000E+001  0.0000000000000E+000
+ 0.1072854485000E-012  0.0000000000000E+000    -0.1650388331000E+001  0.0000000000000E+000    -0.1926079114000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.6816391899772E+000 -0.7316884683301E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2929992858297E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6031490890561E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.9507330754991E-003  0.4016538958040E-002 -0.1748479141545E-002
+-0.2516019620279E-001 -0.2677512659741E-001  0.2537494629437E+001
+ 0.1764771237676E+001  0.2050292763008E+000 -0.9804212757631E+000
+ 0.1748525563580E+001 -0.6599178173081E-001  0.3397108349967E+001
+-0.1589512614218E+001  0.2915462487979E+000  0.3841398696488E+001
+-0.1612886455513E+001 -0.1595995615470E+000 -0.1235459478224E+001
+! 12 Velocities in a.u.
+-0.2710766564811E-003 -0.4564538217961E-004 -0.3693507057792E-003
+-0.6829835953076E-004 -0.1434346941971E-003  0.5318689625161E-003
+ 0.2403783178066E-002  0.2071278971123E-002 -0.1219014610550E-002
+ 0.1606264983924E-002 -0.8439665019542E-003  0.1402741139261E-002
+ 0.5028835512839E-003  0.2004100822016E-002 -0.2871771847680E-003
+-0.4720657187604E-003 -0.9800311481998E-003 -0.1831599662388E-002
+! 0 Step
+          11
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5579032300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8052927300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1052682230000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.2755649658000E-002  0.0000000000000E+000     0.6157593548000E-002  0.0000000000000E+000    -0.3112756199000E-015  0.0000000000000E+000
+ 0.6157593548000E-002  0.0000000000000E+000     0.2430536428000E-001  0.0000000000000E+000    -0.6157593548000E-002  0.0000000000000E+000
+-0.3112756199000E-015  0.0000000000000E+000    -0.6157593548000E-002  0.0000000000000E+000     0.4585507891000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2535953951000E-001  0.0000000000000E+000     0.7291638786000E-001  0.0000000000000E+000     0.1460222682000E-014  0.0000000000000E+000
+ 0.7291638786000E-001  0.0000000000000E+000     0.6456116914000E-001  0.0000000000000E+000    -0.7291638786000E-001  0.0000000000000E+000
+ 0.1460222682000E-014  0.0000000000000E+000    -0.7291638786000E-001  0.0000000000000E+000     0.1037627988000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1542780012000E-003  0.0000000000000E+000    -0.1645213710000E+001  0.0000000000000E+000    -0.5363359162000E-013  0.0000000000000E+000
+-0.1645213710000E+001  0.0000000000000E+000    -0.9643502424000E-002  0.0000000000000E+000     0.1645213710000E+001  0.0000000000000E+000
+-0.5363359162000E-013  0.0000000000000E+000     0.1645213710000E+001  0.0000000000000E+000    -0.1913272685000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.8084323448225E+000  0.5885891129173E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3118621298576E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.1908114336833E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.2074051308157E-002  0.3830053892412E-002 -0.3363065596086E-002
+-0.2545353078264E-001 -0.2737041201262E-001  0.2539777674448E+001
+ 0.1774789356248E+001  0.2136557473106E+000 -0.9855102835800E+000
+ 0.1755367371763E+001 -0.6954291281425E-001  0.3403044185033E+001
+-0.1587476679770E+001  0.2998885398907E+000  0.3840189610488E+001
+-0.1614914532994E+001 -0.1637086280105E+000 -0.1243056330509E+001
+! 12 Velocities in a.u.
+-0.2720091600160E-003 -0.4452810327498E-004 -0.4116749205821E-003
+-0.7320939757198E-004 -0.1445719690169E-003  0.5722816477069E-003
+ 0.2437224411698E-002  0.2101833800953E-002 -0.1240089248601E-002
+ 0.1699293076816E-002 -0.8744354246702E-003  0.1466620450879E-002
+ 0.4811916315949E-003  0.2032330320424E-002 -0.2966698426102E-003
+-0.5072650749232E-003 -0.1008108465785E-002 -0.1842151421843E-002
+! 0 Step
+          12
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5575473800000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8034252900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1049303210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.2157181858000E-002  0.0000000000000E+000     0.4962639613000E-002  0.0000000000000E+000    -0.1476157205000E-015  0.0000000000000E+000
+ 0.4962639613000E-002  0.0000000000000E+000     0.2511829164000E-001  0.0000000000000E+000    -0.4962639613000E-002  0.0000000000000E+000
+-0.1476157205000E-015  0.0000000000000E+000    -0.4962639613000E-002  0.0000000000000E+000     0.4807940142000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2626727455000E-001  0.0000000000000E+000     0.7317754316000E-001  0.0000000000000E+000     0.1802841589000E-014  0.0000000000000E+000
+ 0.7317754316000E-001  0.0000000000000E+000     0.6673634797000E-001  0.0000000000000E+000    -0.7317754316000E-001  0.0000000000000E+000
+ 0.1802841589000E-014  0.0000000000000E+000    -0.7317754316000E-001  0.0000000000000E+000     0.1072054214000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2202308517000E-002  0.0000000000000E+000    -0.1640408702000E+001  0.0000000000000E+000    -0.5232998014000E-013  0.0000000000000E+000
+-0.1640408702000E+001  0.0000000000000E+000    -0.1062425838000E-001  0.0000000000000E+000     0.1640408702000E+001  0.0000000000000E+000
+-0.5232998014000E-013  0.0000000000000E+000     0.1640408702000E+001  0.0000000000000E+000    -0.1904620824000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9023565550015E+000 -0.4309903103850E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3305302197348E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3807366575450E-001
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.3199779547181E-002  0.3648368365714E-002 -0.5152320495860E-002
+-0.2576551161678E-001 -0.2797048735953E-001  0.2542226411340E+001
+ 0.1784922878758E+001  0.2224078156625E+000 -0.9906746743949E+000
+ 0.1762575785633E+001 -0.7322185408004E-001  0.3409234770820E+001
+-0.1585533989597E+001  0.3083501142860E+000  0.3838945748717E+001
+-0.1617080662528E+001 -0.1679348793279E+000 -0.1250690892326E+001
+! 12 Velocities in a.u.
+-0.2722543050292E-003 -0.4332283383142E-004 -0.4538142828379E-003
+-0.7730988233981E-004 -0.1457534035122E-003  0.6120022143056E-003
+ 0.2459751814749E-002  0.2131982993639E-002 -0.1255588175899E-002
+ 0.1783506153728E-002 -0.9057530867213E-003  0.1525935980671E-002
+ 0.4577785000094E-003  0.2061795453708E-002 -0.3039815549420E-003
+-0.5388497523213E-003 -0.1036688928345E-002 -0.1849856125578E-002
+! 0 Step
+          13
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5573180700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.8015890400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1045860010000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.1486539662000E-002  0.0000000000000E+000     0.3772015057000E-002  0.0000000000000E+000     0.2529974427000E-015  0.0000000000000E+000
+ 0.3772015057000E-002  0.0000000000000E+000     0.2588016640000E-001  0.0000000000000E+000    -0.3772015057000E-002  0.0000000000000E+000
+ 0.2529974427000E-015  0.0000000000000E+000    -0.3772015057000E-002  0.0000000000000E+000     0.5027379314000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2717260653000E-001  0.0000000000000E+000     0.7343543141000E-001  0.0000000000000E+000    -0.2327171101000E-014  0.0000000000000E+000
+ 0.7343543141000E-001  0.0000000000000E+000     0.6890991507000E-001  0.0000000000000E+000    -0.7343543141000E-001  0.0000000000000E+000
+-0.2327171101000E-014  0.0000000000000E+000    -0.7343543141000E-001  0.0000000000000E+000     0.1106472236000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.4202764306000E-002  0.0000000000000E+000    -0.1635976146000E+001  0.0000000000000E+000     0.6708680185000E-013  0.0000000000000E+000
+-0.1635976146000E+001  0.0000000000000E+000    -0.1158636857000E-001  0.0000000000000E+000     0.1635976146000E+001  0.0000000000000E+000
+ 0.6708680185000E-013  0.0000000000000E+000     0.1635976146000E+001  0.0000000000000E+000    -0.1896997283000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9638980364039E+000  0.2662716196231E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3488903166860E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5160461890483E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.4325124706162E-002  0.3471848799002E-002 -0.7115326775655E-002
+-0.2609275013132E-001 -0.2857554119976E-001  0.2544837876908E+001
+ 0.1795127260088E+001  0.2312835684812E+000 -0.9958918316011E+000
+ 0.1770113890675E+001 -0.7703192819809E-001  0.3415661042984E+001
+-0.1583691641354E+001  0.3169360311965E+000  0.3837676207471E+001
+-0.1619369890799E+001 -0.1722802569086E+000 -0.1258351449218E+001
+! 12 Velocities in a.u.
+-0.2718366711619E-003 -0.4202852420055E-004 -0.4956952610187E-003
+-0.8058495864452E-004 -0.1469817671619E-003  0.6509821562530E-003
+ 0.2471662606801E-002  0.2161615544309E-002 -0.1265731172685E-002
+ 0.1858709907214E-002 -0.9378285787761E-003  0.1580609248637E-002
+ 0.4326590750061E-003  0.2092469893867E-002 -0.3090807924366E-003
+-0.5668217941898E-003 -0.1065705634631E-002 -0.1854745016696E-002
+! 0 Step
+          14
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5572225100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7997930400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1042363560000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.7463665438000E-003  0.0000000000000E+000     0.2585704331000E-002  0.0000000000000E+000     0.7549139487000E-015  0.0000000000000E+000
+ 0.2585704331000E-002  0.0000000000000E+000     0.2658553513000E-001  0.0000000000000E+000    -0.2585704331000E-002  0.0000000000000E+000
+ 0.7549139487000E-015  0.0000000000000E+000    -0.2585704331000E-002  0.0000000000000E+000     0.5242470371000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2807969389000E-001  0.0000000000000E+000     0.7369036030000E-001  0.0000000000000E+000    -0.3161004975000E-014  0.0000000000000E+000
+ 0.7369036030000E-001  0.0000000000000E+000     0.7107673877000E-001  0.0000000000000E+000    -0.7369036030000E-001  0.0000000000000E+000
+-0.3161004975000E-014  0.0000000000000E+000    -0.7369036030000E-001  0.0000000000000E+000     0.1140737837000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.6154800052000E-002  0.0000000000000E+000    -0.1631947446000E+001  0.0000000000000E+000     0.1036364883000E-012  0.0000000000000E+000
+-0.1631947446000E+001  0.0000000000000E+000    -0.1253207330000E-001  0.0000000000000E+000     0.1631947446000E+001  0.0000000000000E+000
+ 0.1036364883000E-012  0.0000000000000E+000     0.1631947446000E+001  0.0000000000000E+000    -0.1890934655000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9949074962715E+000 -0.1007922311627E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3668460841602E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7402347779486E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.5447399833623E-002  0.3300864979954E-002 -0.9250865110158E-002
+-0.2643181019621E-001 -0.2918577299483E-001  0.2547608910670E+001
+ 0.1805359264300E+001  0.2402806469038E+000 -0.1001140087500E+001
+ 0.1777944109841E+001 -0.8097607844518E-001  0.3422303682373E+001
+-0.1581956645488E+001  0.3256512302911E+000  0.3836390183803E+001
+-0.1621767300861E+001 -0.1767464263261E+000 -0.1266026433730E+001
+! 12 Velocities in a.u.
+-0.2707827691700E-003 -0.4064463347482E-004 -0.5372453495779E-003
+-0.8302633208293E-004 -0.1482595183060E-003  0.6891745152590E-003
+ 0.2473288994869E-002  0.2190626733669E-002 -0.1270754986744E-002
+ 0.1924776485641E-002 -0.9705693428691E-003  0.1630595320650E-002
+ 0.4058611328905E-003  0.2124321901552E-002 -0.3119502189889E-003
+-0.5911964332221E-003 -0.1095091853440E-002 -0.1856857936283E-002
+! 0 Step
+          15
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5572658300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7980455200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1038825210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.5583177403000E-004  0.0000000000000E+000     0.1404153241000E-002  0.0000000000000E+000    -0.2445944442000E-015  0.0000000000000E+000
+ 0.1404153241000E-002  0.0000000000000E+000     0.2723215072000E-001  0.0000000000000E+000    -0.1404153241000E-002  0.0000000000000E+000
+-0.2445944442000E-015  0.0000000000000E+000    -0.1404153241000E-002  0.0000000000000E+000     0.5452013320000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2898830219000E-001  0.0000000000000E+000     0.7394940405000E-001  0.0000000000000E+000    -0.2281088148000E-014  0.0000000000000E+000
+ 0.7394940405000E-001  0.0000000000000E+000     0.7323900853000E-001  0.0000000000000E+000    -0.7394940405000E-001  0.0000000000000E+000
+-0.2281088148000E-014  0.0000000000000E+000    -0.7394940405000E-001  0.0000000000000E+000     0.1174897149000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.8069041482000E-002  0.0000000000000E+000    -0.1628322346000E+001  0.0000000000000E+000     0.4277496920000E-013  0.0000000000000E+000
+-0.1628322346000E+001  0.0000000000000E+000    -0.1345277972000E-001  0.0000000000000E+000     0.1628322346000E+001  0.0000000000000E+000
+ 0.4277496920000E-013  0.0000000000000E+000     0.1628322346000E+001  0.0000000000000E+000    -0.1883651797000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9981842361534E+000 -0.6023479637968E-001
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3843178181516E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3418894340166E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.6564031041368E-002  0.3135787801998E-002 -0.1155741893838E-001
+-0.2677923465713E-001 -0.2980139163259E-001  0.2550536161157E+001
+ 0.1815577093054E+001  0.2493962722072E+000 -0.1006398782981E+001
+ 0.1786028471506E+001 -0.8505686219654E-001  0.3429143253114E+001
+-0.1580335869993E+001  0.3345005083528E+000  0.3835096917349E+001
+-0.1624258065345E+001 -0.1813347772380E+000 -0.1273704460822E+001
+! 12 Velocities in a.u.
+-0.2691204792875E-003 -0.3917106690295E-004 -0.5783935731525E-003
+-0.8463195870716E-004 -0.1495887493805E-003  0.7265342112651E-003
+ 0.2464991083271E-002  0.2218918239099E-002 -0.1270909100647E-002
+ 0.1981640343755E-002 -0.1003882052648E-002  0.1675880619098E-002
+ 0.3774256907442E-003  0.2157314319402E-002 -0.3125870004735E-003
+-0.6120016173166E-003 -0.1124781645029E-002 -0.1856242989273E-002
+! 0 Step
+          16
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5574513400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7963528900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1035254430000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.9130619975000E-003  0.0000000000000E+000     0.2275212644000E-003  0.0000000000000E+000    -0.6187414078000E-015  0.0000000000000E+000
+ 0.2275212644000E-003  0.0000000000000E+000     0.2781809841000E-001  0.0000000000000E+000    -0.2275212644000E-003  0.0000000000000E+000
+-0.6187414078000E-015  0.0000000000000E+000    -0.2275212644000E-003  0.0000000000000E+000     0.5654925882000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2989980370000E-001  0.0000000000000E+000     0.7421733769000E-001  0.0000000000000E+000     0.1722522116000E-014  0.0000000000000E+000
+ 0.7421733769000E-001  0.0000000000000E+000     0.7539701238000E-001  0.0000000000000E+000    -0.7421733769000E-001  0.0000000000000E+000
+ 0.1722522116000E-014  0.0000000000000E+000    -0.7421733769000E-001  0.0000000000000E+000     0.1208942211000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.9952037262000E-002  0.0000000000000E+000    -0.1625108866000E+001  0.0000000000000E+000    -0.5947215900000E-013  0.0000000000000E+000
+-0.1625108866000E+001  0.0000000000000E+000    -0.1434469175000E-001  0.0000000000000E+000     0.1625108866000E+001  0.0000000000000E+000
+-0.5947215900000E-013  0.0000000000000E+000     0.1625108866000E+001  0.0000000000000E+000    -0.1873734624000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.9771051494487E+000  0.2127569667973E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4012419205343E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4748636025036E-001
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.7672561899354E-002  0.2976987836240E-002 -0.1403318209119E-001
+-0.2713157048410E-001 -0.3042261387540E-001  0.2553616095150E+001
+ 0.1825740487852E+001  0.2586272725700E+000 -0.1011648313137E+001
+ 0.1794328856675E+001 -0.8927645108101E-001  0.3436160323793E+001
+-0.1578835986176E+001  0.3434884978231E+000  0.3833805628597E+001
+-0.1626827498385E+001 -0.1860464300098E+000 -0.1281374360783E+001
+! 12 Velocities in a.u.
+-0.2668785485114E-003 -0.3760806759649E-004 -0.6190709984291E-003
+-0.8540575553601E-004 -0.1509711364161E-003  0.7630184719571E-003
+ 0.2447150547045E-002  0.2246398181819E-002 -0.1266452153757E-002
+ 0.2029293964431E-002 -0.1037673726788E-002  0.1716480259446E-002
+ 0.3474073916871E-003  0.2191404650157E-002 -0.3110033643836E-003
+-0.6292772226559E-003 -0.1154710763792E-002 -0.1852955918695E-002
+! 0 Step
+          17
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5577805400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7947198900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1031659230000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1817693739000E-002  0.0000000000000E+000    -0.9436238571000E-003  0.0000000000000E+000     0.1864302611000E-014  0.0000000000000E+000
+-0.9436238571000E-003  0.0000000000000E+000     0.2834244377000E-001  0.0000000000000E+000     0.9436238571000E-003  0.0000000000000E+000
+ 0.1864302611000E-014  0.0000000000000E+000     0.9436238571000E-003  0.0000000000000E+000     0.5850258127000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3081552609000E-001  0.0000000000000E+000     0.7449863217000E-001  0.0000000000000E+000    -0.6736553382000E-014  0.0000000000000E+000
+ 0.7449863217000E-001  0.0000000000000E+000     0.7755120421000E-001  0.0000000000000E+000    -0.7449863217000E-001  0.0000000000000E+000
+-0.6736553382000E-014  0.0000000000000E+000    -0.7449863217000E-001  0.0000000000000E+000     0.1242868823000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1180976175000E-001  0.0000000000000E+000    -0.1622314493000E+001  0.0000000000000E+000     0.2051922892000E-012  0.0000000000000E+000
+-0.1622314493000E+001  0.0000000000000E+000    -0.1520473242000E-001  0.0000000000000E+000     0.1622314493000E+001  0.0000000000000E+000
+ 0.2051922892000E-012  0.0000000000000E+000     0.1622314493000E+001  0.0000000000000E+000    -0.1859970310000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.9353156299574E+000 -0.3538144603566E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4175700334036E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3776361381952E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.8770656207453E-002  0.2824833965996E-002 -0.1667606804804E-001
+-0.2748539290980E-001 -0.3104966246899E-001  0.2556845007528E+001
+ 0.1835810806150E+001  0.2679701095902E+000 -0.1016870157356E+001
+ 0.1802807231568E+001 -0.9363663367869E-001  0.3443335583516E+001
+-0.1577463410226E+001  0.3526196441061E+000  0.3832525456082E+001
+-0.1629461102321E+001 -0.1908822430989E+000 -0.1289025209472E+001
+! 12 Velocities in a.u.
+-0.2640862360246E-003 -0.3595618373617E-004 -0.6592110794044E-003
+-0.8535719223554E-004 -0.1524078770809E-003  0.7985870150383E-003
+ 0.2420164998089E-002  0.2272981035983E-002 -0.1257648597924E-002
+ 0.2067782892178E-002 -0.1071852344335E-002  0.1752435760523E-002
+ 0.3158747604546E-003  0.2226544905937E-002 -0.3072264805499E-003
+-0.6430737926027E-003 -0.1184816929442E-002 -0.1847059339118E-002
+! 0 Step
+          18
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5582533900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7931497200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1028046040000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.2762554344000E-002  0.0000000000000E+000    -0.2108626513000E-002  0.0000000000000E+000     0.5494339896000E-015  0.0000000000000E+000
+-0.2108626513000E-002  0.0000000000000E+000     0.2880459755000E-001  0.0000000000000E+000     0.2108626513000E-002  0.0000000000000E+000
+ 0.5494339896000E-015  0.0000000000000E+000     0.2108626513000E-002  0.0000000000000E+000     0.6037174945000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3173712413000E-001  0.0000000000000E+000     0.7479741195000E-001  0.0000000000000E+000    -0.1327283941000E-014  0.0000000000000E+000
+ 0.7479741195000E-001  0.0000000000000E+000     0.7969887309000E-001  0.0000000000000E+000    -0.7479741195000E-001  0.0000000000000E+000
+-0.1327283941000E-014  0.0000000000000E+000    -0.7479741195000E-001  0.0000000000000E+000     0.1276606221000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1364178540000E-001  0.0000000000000E+000    -0.1619953741000E+001  0.0000000000000E+000     0.4485741796000E-013  0.0000000000000E+000
+-0.1619953741000E+001  0.0000000000000E+000    -0.1603459265000E-001  0.0000000000000E+000     0.1619953741000E+001  0.0000000000000E+000
+ 0.4485741796000E-013  0.0000000000000E+000     0.1619953741000E+001  0.0000000000000E+000    -0.1842739991000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.8764890443238E+000  0.4814218058838E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4332679783494E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3156642369215E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.9856099458588E-002  0.2679692229864E-002 -0.1948372041917E-001
+-0.2783732720206E-001 -0.3168276407837E-001  0.2560219032008E+001
+ 0.1845751077016E+001  0.2774209042951E+000 -0.1022046897293E+001
+ 0.1811425853767E+001 -0.9813882076388E-001  0.3450649944156E+001
+-0.1576224246868E+001  0.3618981828662E+000  0.3831265395643E+001
+-0.1632144609192E+001 -0.1958428219203E+000 -0.1296646354893E+001
+! 12 Velocities in a.u.
+-0.2607729858858E-003 -0.3421623345926E-004 -0.6987499853902E-003
+-0.8450081303627E-004 -0.1538996594971E-003  0.8332022822019E-003
+ 0.2384442879714E-002  0.2298587542525E-002 -0.1244765608612E-002
+ 0.2097200361355E-002 -0.1106327331182E-002  0.1783812455808E-002
+ 0.2829101875444E-003  0.2262681580810E-002 -0.3012983188998E-003
+-0.6534516342924E-003 -0.1215040016317E-002 -0.1838622259399E-002
+! 0 Step
+          19
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5588681900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7916450400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1024421890000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3736892796000E-002  0.0000000000000E+000    -0.3267513519000E-002  0.0000000000000E+000     0.4233460634000E-015  0.0000000000000E+000
+-0.3267513519000E-002  0.0000000000000E+000     0.2920797854000E-001  0.0000000000000E+000     0.3267513519000E-002  0.0000000000000E+000
+ 0.4233460634000E-015  0.0000000000000E+000     0.3267513519000E-002  0.0000000000000E+000     0.6215284987000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3266514618000E-001  0.0000000000000E+000     0.7512176894000E-001  0.0000000000000E+000     0.2207229285000E-014  0.0000000000000E+000
+ 0.7512176894000E-001  0.0000000000000E+000     0.8184820561000E-001  0.0000000000000E+000    -0.7512176894000E-001  0.0000000000000E+000
+ 0.2207229285000E-014  0.0000000000000E+000    -0.7512176894000E-001  0.0000000000000E+000     0.1310312650000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1546338296000E-001  0.0000000000000E+000    -0.1618011328000E+001  0.0000000000000E+000    -0.3183737056000E-013  0.0000000000000E+000
+-0.1618011328000E+001  0.0000000000000E+000    -0.1682526676000E-001  0.0000000000000E+000     0.1618011328000E+001  0.0000000000000E+000
+-0.3183737056000E-013  0.0000000000000E+000     0.1618011328000E+001  0.0000000000000E+000    -0.1818715055000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.8041508977096E+000 -0.5944252128845E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4483146149417E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6974084344853E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.1092679890420E-001  0.2541924746574E-002 -0.2245352491434E-001
+-0.2818406884926E-001 -0.3232214713886E-001  0.2563734152926E+001
+ 0.1855526035025E+001  0.2869754629469E+000 -0.1027162221418E+001
+ 0.1820147460378E+001 -0.1027840520251E+000  0.3458084635017E+001
+-0.1575124231063E+001  0.3713281171059E+000  0.3830034238797E+001
+-0.1634864019974E+001 -0.2009285277957E+000 -0.1304227443488E+001
+! 12 Velocities in a.u.
+-0.2569680354697E-003 -0.3238916569583E-004 -0.7376268621151E-003
+-0.8285594244967E-004 -0.1554465879978E-003  0.8668297279296E-003
+ 0.2340398872667E-002  0.2323144433076E-002 -0.1228070919506E-002
+ 0.2117682732914E-002 -0.1141010683402E-002  0.1810696633041E-002
+ 0.2486102580747E-003  0.2299755487114E-002 -0.2932757812045E-003
+-0.6604801564478E-003 -0.1245323031268E-002 -0.1827719585811E-002
+! 0 Step
+          20
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5596220300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7902065300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1020791040000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.4733069231000E-002  0.0000000000000E+000    -0.4419788759000E-002  0.0000000000000E+000    -0.6693994439000E-015  0.0000000000000E+000
+-0.4419788759000E-002  0.0000000000000E+000     0.2955425313000E-001  0.0000000000000E+000     0.4419788759000E-002  0.0000000000000E+000
+-0.6693994439000E-015  0.0000000000000E+000     0.4419788759000E-002  0.0000000000000E+000     0.6384157550000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3360163933000E-001  0.0000000000000E+000     0.7547542707000E-001  0.0000000000000E+000     0.3532518168000E-014  0.0000000000000E+000
+ 0.7547542707000E-001  0.0000000000000E+000     0.8399735849000E-001  0.0000000000000E+000    -0.7547542707000E-001  0.0000000000000E+000
+ 0.3532518168000E-014  0.0000000000000E+000    -0.7547542707000E-001  0.0000000000000E+000     0.1343930777000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1727272013000E-001  0.0000000000000E+000    -0.1616499054000E+001  0.0000000000000E+000    -0.8895502125000E-013  0.0000000000000E+000
+-0.1616499054000E+001  0.0000000000000E+000    -0.1758095918000E-001  0.0000000000000E+000     0.1616499054000E+001  0.0000000000000E+000
+-0.8895502125000E-013  0.0000000000000E+000     0.1616499054000E+001  0.0000000000000E+000    -0.1788919822000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.7215610158103E+000  0.6923508506984E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4627005410206E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6112165886381E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.1198078177985E-001  0.2411889708711E-002 -0.2558262198395E-001
+-0.2852240289956E-001 -0.3296803917812E-001  0.2567386218367E+001
+ 0.1865102137938E+001  0.2966293007700E+000 -0.1032200925078E+001
+ 0.1828935436453E+001 -0.1075730105960E+000  0.3465621281422E+001
+-0.1574168668946E+001  0.3809131931097E+000  0.3828840510904E+001
+-0.1637605640598E+001 -0.2061394949052E+000 -0.1311758442608E+001
+! 12 Velocities in a.u.
+-0.2527001702533E-003 -0.3047600113104E-004 -0.7757840169749E-003
+-0.8044628241456E-004 -0.1570481243010E-003  0.8994379726319E-003
+ 0.2288450135778E-002  0.2346584175234E-002 -0.1207830796815E-002
+ 0.2129404471388E-002 -0.1175817550810E-002  0.1833192934789E-002
+ 0.2130858460717E-003  0.2337701552115E-002 -0.2832304338991E-003
+-0.6642368977679E-003 -0.1275612475460E-002 -0.1814431432848E-002
+! 0 Step
+          21
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5605107600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7888340300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1017157310000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.5741850572000E-002  0.0000000000000E+000    -0.5564576784000E-002  0.0000000000000E+000    -0.1413660561000E-014  0.0000000000000E+000
+-0.5564576784000E-002  0.0000000000000E+000     0.2984684254000E-001  0.0000000000000E+000     0.5564576784000E-002  0.0000000000000E+000
+-0.1413660561000E-014  0.0000000000000E+000     0.5564576784000E-002  0.0000000000000E+000     0.6543553565000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3454723755000E-001  0.0000000000000E+000     0.7586332962000E-001  0.0000000000000E+000     0.2656314884000E-014  0.0000000000000E+000
+ 0.7586332962000E-001  0.0000000000000E+000     0.8614805986000E-001  0.0000000000000E+000    -0.7586332962000E-001  0.0000000000000E+000
+ 0.2656314884000E-014  0.0000000000000E+000    -0.7586332962000E-001  0.0000000000000E+000     0.1377488822000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1907131445000E-001  0.0000000000000E+000    -0.1615419539000E+001  0.0000000000000E+000    -0.9049592109000E-013  0.0000000000000E+000
+-0.1615419539000E+001  0.0000000000000E+000    -0.1830037651000E-001  0.0000000000000E+000     0.1615419539000E+001  0.0000000000000E+000
+-0.9049592109000E-013  0.0000000000000E+000     0.1615419539000E+001  0.0000000000000E+000    -0.1752943858000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.6316448308713E+000 -0.7752578974983E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4764266992978E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5588171797648E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.1301619334322E-001  0.2289940795700E-002 -0.2886792031948E-001
+-0.2884922081551E-001 -0.3362066418080E-001  0.2571170953212E+001
+ 0.1874447569517E+001  0.3063776656503E+000 -0.1037148898307E+001
+ 0.1837753961618E+001 -0.1125060346004E+000  0.3473241977886E+001
+-0.1573362378741E+001  0.3906568758408E+000  0.3827692411750E+001
+-0.1640356113149E+001 -0.2114756422274E+000 -0.1319229661104E+001
+! 12 Velocities in a.u.
+-0.2479975925369E-003 -0.2847784592766E-004 -0.8131670455722E-003
+-0.7729937967008E-004 -0.1587030680480E-003  0.9309988573424E-003
+ 0.2229013067289E-002  0.2368844789687E-002 -0.1184307976333E-002
+ 0.2132572971532E-002 -0.1210666298806E-002  0.1851422135272E-002
+ 0.1764616544189E-003  0.2376448753505E-002 -0.2712478557096E-003
+-0.6648065598552E-003 -0.1305858103473E-002 -0.1798842759939E-002
+! 0 Step
+          22
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5615292200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7875265100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1013523800000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.6754126869000E-002  0.0000000000000E+000    -0.6701593172000E-002  0.0000000000000E+000     0.2897230515000E-015  0.0000000000000E+000
+-0.6701593172000E-002  0.0000000000000E+000     0.3009035048000E-001  0.0000000000000E+000     0.6701593172000E-002  0.0000000000000E+000
+ 0.2897230515000E-015  0.0000000000000E+000     0.6701593172000E-002  0.0000000000000E+000     0.6693482783000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3550329822000E-001  0.0000000000000E+000     0.7628990759000E-001  0.0000000000000E+000     0.4710254843000E-015  0.0000000000000E+000
+ 0.7628990759000E-001  0.0000000000000E+000     0.8830244611000E-001  0.0000000000000E+000    -0.7628990759000E-001  0.0000000000000E+000
+ 0.4710254843000E-015  0.0000000000000E+000    -0.7628990759000E-001  0.0000000000000E+000     0.1411015940000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2086036646000E-001  0.0000000000000E+000    -0.1614772580000E+001  0.0000000000000E+000    -0.1020890444000E-014  0.0000000000000E+000
+-0.1614772580000E+001  0.0000000000000E+000    -0.1898526059000E-001  0.0000000000000E+000     0.1614772580000E+001  0.0000000000000E+000
+-0.1020890444000E-014  0.0000000000000E+000     0.1614772580000E+001  0.0000000000000E+000    -0.1711015473000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.5369613491465E+000  0.8436068453508E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4895029974519E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3204119456054E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.1403129401425E-001  0.2176427054068E-002 -0.3230611054082E-001
+-0.2916153540929E-001 -0.3428023974966E-001  0.2575083972719E+001
+ 0.1883532230418E+001  0.3162155603500E+000 -0.1041993108824E+001
+ 0.1846568135723E+001 -0.1175831321946E+000  0.3480929348329E+001
+-0.1572709635503E+001  0.4005623243518E+000  0.3826597759106E+001
+-0.1643102443895E+001 -0.2169366884995E+000 -0.1326631768794E+001
+! 12 Velocities in a.u.
+-0.2428877234807E-003 -0.2639580846705E-004 -0.8497248893963E-003
+-0.7344624473632E-004 -0.1604094984579E-003  0.9614875543067E-003
+ 0.2162500622847E-002  0.2389869543776E-002 -0.1157760552306E-002
+ 0.2127423881927E-002 -0.1245479181819E-002  0.1865518455241E-002
+ 0.1388759480396E-003  0.2415919957368E-002 -0.2574271349984E-003
+-0.6622802758358E-003 -0.1336013467359E-002 -0.1781042930426E-002
+! 0 Step
+          23
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5626714000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7862823600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1009893310000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.7760785964000E-002  0.0000000000000E+000    -0.7830130974000E-002  0.0000000000000E+000     0.5701620080000E-015  0.0000000000000E+000
+-0.7830130974000E-002  0.0000000000000E+000     0.3029037935000E-001  0.0000000000000E+000     0.7830130974000E-002  0.0000000000000E+000
+ 0.5701620080000E-015  0.0000000000000E+000     0.7830130974000E-002  0.0000000000000E+000     0.6834154466000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3647073591000E-001  0.0000000000000E+000     0.7676030967000E-001  0.0000000000000E+000     0.6342047580000E-015  0.0000000000000E+000
+ 0.7676030967000E-001  0.0000000000000E+000     0.9046277137000E-001  0.0000000000000E+000    -0.7676030967000E-001  0.0000000000000E+000
+ 0.6342047580000E-015  0.0000000000000E+000    -0.7676030967000E-001  0.0000000000000E+000     0.1444548068000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2263971108000E-001  0.0000000000000E+000    -0.1614555784000E+001  0.0000000000000E+000     0.3308266833000E-014  0.0000000000000E+000
+-0.1614555784000E+001  0.0000000000000E+000    -0.1963725029000E-001  0.0000000000000E+000     0.1614555784000E+001  0.0000000000000E+000
+ 0.3308266833000E-014  0.0000000000000E+000     0.1614555784000E+001  0.0000000000000E+000    -0.1663478950000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.4396984425021E+000 -0.8981454668712E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5019469493150E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6740237006734E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.1502445577629E-001  0.2071692998837E-002 -0.3589367917365E-001
+-0.2945649454693E-001 -0.3494697398782E-001  0.2579120796487E+001
+ 0.1892327718831E+001  0.3261377636738E+000 -0.1046721580657E+001
+ 0.1855344086801E+001 -0.1228039986809E+000  0.3488666597040E+001
+-0.1572214114245E+001  0.4106323658414E+000  0.3825563933468E+001
+-0.1645832028436E+001 -0.2225221686558E+000 -0.1333955813409E+001
+! 12 Velocities in a.u.
+-0.2373970576689E-003 -0.2423094611158E-004 -0.8854099550213E-003
+-0.6892097240159E-004 -0.1621647342409E-003  0.9908826769944E-003
+ 0.2089319897879E-002  0.2409606728937E-002 -0.1128440756782E-002
+ 0.2114216767089E-002 -0.1280182814439E-002  0.1875627287627E-002
+ 0.1004802754341E-003  0.2456031799413E-002 -0.2418802809311E-003
+-0.6567548268456E-003 -0.1366036215510E-002 -0.1761125137044E-002
+! 0 Step
+          24
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5639306100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7850990200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1006267440000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.8752650788000E-002  0.0000000000000E+000    -0.8949207987000E-002  0.0000000000000E+000    -0.2966225711000E-014  0.0000000000000E+000
+-0.8949207987000E-002  0.0000000000000E+000     0.3045320716000E-001  0.0000000000000E+000     0.8949207987000E-002  0.0000000000000E+000
+-0.2966225711000E-014  0.0000000000000E+000     0.8949207987000E-002  0.0000000000000E+000     0.6965906511000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3745050948000E-001  0.0000000000000E+000     0.7727922966000E-001  0.0000000000000E+000     0.6496168123000E-014  0.0000000000000E+000
+ 0.7727922966000E-001  0.0000000000000E+000     0.9263189118000E-001  0.0000000000000E+000    -0.7727922966000E-001  0.0000000000000E+000
+ 0.6496168123000E-014  0.0000000000000E+000    -0.7727922966000E-001  0.0000000000000E+000     0.1478132729000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2440820247000E-001  0.0000000000000E+000    -0.1614768174000E+001  0.0000000000000E+000    -0.1913831777000E-012  0.0000000000000E+000
+-0.1614768174000E+001  0.0000000000000E+000    -0.2025850201000E-001  0.0000000000000E+000     0.1614768174000E+001  0.0000000000000E+000
+-0.1913831777000E-012  0.0000000000000E+000     0.1614768174000E+001  0.0000000000000E+000    -0.1610880154000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.3416876846090E+000  0.9398135592693E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5137823055523E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5520123094447E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.1599415811377E-001  0.1976078933973E-002 -0.3962692332233E-001
+-0.2973139294569E-001 -0.3562106232841E-001  0.2583276862945E+001
+ 0.1900807301390E+001  0.3361388508434E+000 -0.1051323367049E+001
+ 0.1864049060851E+001 -0.1281680354448E+000  0.3496437550086E+001
+-0.1571878836978E+001  0.4208694700835E+000  0.3824597826484E+001
+-0.1648532673252E+001 -0.2282314512586E+000 -0.1341193235310E+001
+! 12 Velocities in a.u.
+-0.2315511006807E-003 -0.2198422664045E-004 -0.9201780553382E-003
+-0.6376032166673E-004 -0.1639653028197E-003  0.1019166203983E-002
+ 0.2009870508874E-002  0.2428009389808E-002 -0.1096594188952E-002
+ 0.2093231014478E-002 -0.1314708492908E-002  0.1881903113441E-002
+ 0.6143856973107E-004  0.2496694608386E-002 -0.2247311560923E-003
+-0.6483317762426E-003 -0.1395888249299E-002 -0.1739185949261E-002
+! 0 Step
+          25
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5652995900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7839737300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1002647880000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.9720805231000E-002  0.0000000000000E+000    -0.1005833963000E-001  0.0000000000000E+000     0.2761956171000E-014  0.0000000000000E+000
+-0.1005833963000E-001  0.0000000000000E+000     0.3058582382000E-001  0.0000000000000E+000     0.1005833963000E-001  0.0000000000000E+000
+ 0.2761956171000E-014  0.0000000000000E+000     0.1005833963000E-001  0.0000000000000E+000     0.7089245288000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3844321114000E-001  0.0000000000000E+000     0.7785055030000E-001  0.0000000000000E+000    -0.8341139635000E-014  0.0000000000000E+000
+ 0.7785055030000E-001  0.0000000000000E+000     0.9481247926000E-001  0.0000000000000E+000    -0.7785055030000E-001  0.0000000000000E+000
+-0.8341139635000E-014  0.0000000000000E+000    -0.7785055030000E-001  0.0000000000000E+000     0.1511817474000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2616333980000E-001  0.0000000000000E+000    -0.1615404777000E+001  0.0000000000000E+000     0.2144460965000E-012  0.0000000000000E+000
+-0.1615404777000E+001  0.0000000000000E+000    -0.2085167068000E-001  0.0000000000000E+000     0.1615404777000E+001  0.0000000000000E+000
+ 0.2144460965000E-012  0.0000000000000E+000     0.1615404777000E+001  0.0000000000000E+000    -0.1554000157000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.2444310322219E+000 -0.9696666800952E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5250377549721E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2717318430334E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.1693898389721E-001  0.1889921372634E-002 -0.4350196416138E-001
+-0.2998368240512E-001 -0.3630268416230E-001  0.2587547542686E+001
+ 0.1908945880426E+001  0.3462132124235E+000 -0.1055788522709E+001
+ 0.1872651495960E+001 -0.1336743697268E+000  0.3504226689049E+001
+-0.1571706123270E+001  0.4312757228501E+000  0.3823705794523E+001
+-0.1651192613697E+001 -0.2340637562323E+000 -0.1348335880692E+001
+! 12 Velocities in a.u.
+-0.2253743122918E-003 -0.1965649654059E-004 -0.9539883413390E-003
+-0.5800336578477E-004 -0.1658069002284E-003  0.1046323418535E-002
+ 0.1924543263097E-002  0.2445035096449E-002 -0.1062459344650E-002
+ 0.2064762186634E-002 -0.1348992514405E-002  0.1884507620560E-002
+ 0.2192654655374E-004  0.2537812286719E-002 -0.2061145546791E-003
+-0.6371167325435E-003 -0.1425535911632E-002 -0.1715324917460E-002
+! 0 Step
+          26
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5667706700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7829031900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.9990357100000E+000  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1065642311000E-001  0.0000000000000E+000    -0.1115631966000E-001  0.0000000000000E+000    -0.4719066197000E-015  0.0000000000000E+000
+-0.1115631966000E-001  0.0000000000000E+000     0.3069577991000E-001  0.0000000000000E+000     0.1115631966000E-001  0.0000000000000E+000
+-0.4719066197000E-015  0.0000000000000E+000     0.1115631966000E-001  0.0000000000000E+000     0.7204798293000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3944934805000E-001  0.0000000000000E+000     0.7847829330000E-001  0.0000000000000E+000    -0.2245520295000E-014  0.0000000000000E+000
+ 0.7847829330000E-001  0.0000000000000E+000     0.9700755190000E-001  0.0000000000000E+000    -0.7847829330000E-001  0.0000000000000E+000
+-0.2245520295000E-014  0.0000000000000E+000    -0.7847829330000E-001  0.0000000000000E+000     0.1545657558000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2790163858000E-001  0.0000000000000E+000    -0.1616460831000E+001  0.0000000000000E+000     0.2679011995000E-013  0.0000000000000E+000
+-0.1616460831000E+001  0.0000000000000E+000    -0.2141968989000E-001  0.0000000000000E+000     0.1616460831000E+001  0.0000000000000E+000
+ 0.2679011995000E-013  0.0000000000000E+000     0.1616460831000E+001  0.0000000000000E+000    -0.1493774120000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.1491337482996E+000  0.9888170331857E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5357457058399E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.1718121441478E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.1785761485118E-001  0.1813553619797E-002 -0.4751476104437E-001
+-0.3021098071088E-001 -0.3699199933626E-001  0.2591928152455E+001
+ 0.1916719953873E+001  0.3563550728136E+000 -0.1060108072830E+001
+ 0.1881121081920E+001 -0.1393218762002E+000  0.3512019176877E+001
+-0.1571697542267E+001  0.4418527993541E+000  0.3822893614715E+001
+-0.1653800529450E+001 -0.2400181738533E+000 -0.1355376013027E+001
+! 12 Velocities in a.u.
+-0.2188900736727E-003 -0.1724845006298E-004 -0.9868032629189E-003
+-0.5169111739894E-004 -0.1676843685498E-003  0.1072342871608E-002
+ 0.1833719140242E-002  0.2460645777969E-002 -0.1026267210633E-002
+ 0.2029118453466E-002 -0.1382976466584E-002  0.1883607832496E-002
+-0.1786921547395E-004  0.2579282316591E-002 -0.1861751236741E-003
+-0.6232186978587E-003 -0.1454950174260E-002 -0.1689644212398E-002
+! 0 Step
+          27
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5683359700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7818839000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.9954318400000E+000  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1155099801000E-001  0.0000000000000E+000    -0.1224271690000E-001  0.0000000000000E+000     0.5355265169000E-015  0.0000000000000E+000
+-0.1224271690000E-001  0.0000000000000E+000     0.3079119861000E-001  0.0000000000000E+000     0.1224271690000E-001  0.0000000000000E+000
+ 0.5355265169000E-015  0.0000000000000E+000     0.1224271690000E-001  0.0000000000000E+000     0.7313339523000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4046929432000E-001  0.0000000000000E+000     0.7916649998000E-001  0.0000000000000E+000    -0.1268626337000E-014  0.0000000000000E+000
+ 0.7916649998000E-001  0.0000000000000E+000     0.9922044231000E-001  0.0000000000000E+000    -0.7916649998000E-001  0.0000000000000E+000
+-0.1268626337000E-014  0.0000000000000E+000    -0.7916649998000E-001  0.0000000000000E+000     0.1579715903000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2961863392000E-001  0.0000000000000E+000    -0.1617929822000E+001  0.0000000000000E+000     0.3419231042000E-013  0.0000000000000E+000
+-0.1617929822000E+001  0.0000000000000E+000    -0.2196599643000E-001  0.0000000000000E+000     0.1617929822000E+001  0.0000000000000E+000
+ 0.3419231042000E-013  0.0000000000000E+000     0.1617929822000E+001  0.0000000000000E+000    -0.1431335893000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.5674035835809E-001 -0.9983889681549E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5459411086157E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5987095259779E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.1874882716812E-001  0.1747306448365E-002 -0.5166112467120E-001
+-0.3041107876632E-001 -0.3768914459408E-001  0.2596413968183E+001
+ 0.1924107574106E+001  0.3665585077977E+000 -0.1064273981982E+001
+ 0.1889428804850E+001 -0.1451091991363E+000  0.3519800876145E+001
+-0.1571853870853E+001  0.4526019377219E+000  0.3822166447447E+001
+-0.1656345557125E+001 -0.2460936840322E+000 -0.1362306323284E+001
+! 12 Velocities in a.u.
+-0.2121206666281E-003 -0.1476060014626E-004 -0.1018588404643E-002
+-0.4486619047557E-004 -0.1695916725054E-003  0.1097216199943E-002
+ 0.1737768576477E-002  0.2474807481701E-002 -0.9882410892881E-003
+ 0.1986617536839E-002 -0.1416607440956E-002  0.1879374578587E-002
+-0.5775231224875E-004  0.2620995722450E-002 -0.1650660680317E-003
+-0.6067495314729E-003 -0.1484106771017E-002 -0.1662248354907E-002
+! 0 Step
+          28
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5699874100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7809122400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.9918370600000E+000  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1239610306000E-001  0.0000000000000E+000    -0.1331575604000E-001  0.0000000000000E+000     0.5795082824000E-014  0.0000000000000E+000
+-0.1331575604000E-001  0.0000000000000E+000     0.3088051665000E-001  0.0000000000000E+000     0.1331575604000E-001  0.0000000000000E+000
+ 0.5795082824000E-014  0.0000000000000E+000     0.1331575604000E-001  0.0000000000000E+000     0.7415713637000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4150325851000E-001  0.0000000000000E+000     0.7991880721000E-001  0.0000000000000E+000    -0.8098406342000E-014  0.0000000000000E+000
+ 0.7991880721000E-001  0.0000000000000E+000     0.1014545980000E+000  0.0000000000000E+000    -0.7991880721000E-001  0.0000000000000E+000
+-0.8098406342000E-014  0.0000000000000E+000    -0.7991880721000E-001  0.0000000000000E+000     0.1614059375000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.3130918726000E-001  0.0000000000000E+000    -0.1619803717000E+001  0.0000000000000E+000     0.2659796400000E-012  0.0000000000000E+000
+-0.1619803717000E+001  0.0000000000000E+000    -0.2249402257000E-001  0.0000000000000E+000     0.1619803717000E+001  0.0000000000000E+000
+ 0.2659796400000E-012  0.0000000000000E+000     0.1619803717000E+001  0.0000000000000E+000    -0.1367885787000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.3202995409361E-001  0.9994869093894E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5556603992602E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5834717558752E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.1961148680469E-001  0.1691508922196E-002 -0.5593672983918E-001
+-0.3058194670108E-001 -0.3839422988118E-001  0.2601000237465E+001
+ 0.1931088301929E+001  0.3768174610452E+000 -0.1068279121683E+001
+ 0.1897546981553E+001 -0.1510347757462E+000  0.3527558362265E+001
+-0.1572175054253E+001  0.4635239121266E+000  0.3821528803111E+001
+-0.1658817301285E+001 -0.2522891764061E+000 -0.1369119939141E+001
+! 12 Velocities in a.u.
+-0.2050873142914E-003 -0.1219326136864E-004 -0.1049312380033E-002
+-0.3757246432630E-004 -0.1715218892620E-003  0.1120937962544E-002
+ 0.1637051071405E-002  0.2487490224066E-002 -0.9485965204501E-003
+ 0.1937584009096E-002 -0.1449838249744E-002  0.1871981203871E-002
+-0.9751778087980E-004  0.2662837200998E-002 -0.1429477360195E-003
+-0.5878231045061E-003 -0.1512986286142E-002 -0.1633243730337E-002
+! 0 Step
+          29
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5717169000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7799844900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.9882520800000E+000  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1318371171000E-001  0.0000000000000E+000    -0.1437490711000E-001  0.0000000000000E+000    -0.9972308715000E-015  0.0000000000000E+000
+-0.1437490711000E-001  0.0000000000000E+000     0.3097217815000E-001  0.0000000000000E+000     0.1437490711000E-001  0.0000000000000E+000
+-0.9972308715000E-015  0.0000000000000E+000     0.1437490711000E-001  0.0000000000000E+000     0.7512806800000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4255108398000E-001  0.0000000000000E+000     0.8073753597000E-001  0.0000000000000E+000     0.3212292912000E-014  0.0000000000000E+000
+ 0.8073753597000E-001  0.0000000000000E+000     0.1037132812000E+000  0.0000000000000E+000    -0.8073753597000E-001  0.0000000000000E+000
+ 0.3212292912000E-014  0.0000000000000E+000    -0.8073753597000E-001  0.0000000000000E+000     0.1648754784000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.3296701325000E-001  0.0000000000000E+000    -0.1622073445000E+001  0.0000000000000E+000    -0.7422556405000E-013  0.0000000000000E+000
+-0.1622073445000E+001  0.0000000000000E+000    -0.2300742505000E-001  0.0000000000000E+000     0.1622073445000E+001  0.0000000000000E+000
+-0.7422556405000E-013  0.0000000000000E+000     0.1622073445000E+001  0.0000000000000E+000    -0.1304783684000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+-0.1166496888414E+000 -0.9931731219144E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5649405297560E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8035480160966E+000
+! 10 Runtime (sec)
+           6
+! 11 Geometry in a.u.
+-0.2044454543204E-001  0.1646489213174E-002 -0.6033712773619E-001
+-0.3072173822470E-001 -0.3910733470149E-001  0.2605682191244E+001
+ 0.1937643162157E+001  0.3871257604279E+000 -0.1072117238647E+001
+ 0.1905449281803E+001 -0.1570968601397E+000  0.3535278931080E+001
+-0.1572660174659E+001  0.4746190073354E+000  0.3820984516289E+001
+-0.1661205840062E+001 -0.2586034703510E+000 -0.1375810431193E+001
+! 12 Velocities in a.u.
+-0.1978102274444E-003 -0.9546539934219E-005 -0.1078946653423E-002
+-0.2985476211274E-004 -0.1734671992939E-003  0.1143505431405E-002
+ 0.1531915142140E-002  0.2498667843592E-002 -0.9075415345346E-003
+ 0.1882346873140E-002 -0.1482627583756E-002  0.1861602352187E-002
+-0.1369535468991E-003  0.2704685275762E-002 -0.1199860778159E-003
+-0.5665546634147E-003 -0.1541574232073E-002 -0.1602738289275E-002
+! 0 Step
+          30
+! 1 Hamiltonian (MCH) in a.u.
+ 0.5735165000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.7790969900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.9846774800000E+000  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1390601951000E-001  0.0000000000000E+000    -0.1541868210000E-001  0.0000000000000E+000     0.2237416881000E-014  0.0000000000000E+000
+-0.1541868210000E-001  0.0000000000000E+000     0.3107482748000E-001  0.0000000000000E+000     0.1541868210000E-001  0.0000000000000E+000
+ 0.2237416881000E-014  0.0000000000000E+000     0.1541868210000E-001  0.0000000000000E+000     0.7605567448000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4361260135000E-001  0.0000000000000E+000     0.8162547379000E-001  0.0000000000000E+000    -0.5519936571000E-014  0.0000000000000E+000
+ 0.8162547379000E-001  0.0000000000000E+000     0.1060002777000E+000  0.0000000000000E+000    -0.8162547379000E-001  0.0000000000000E+000
+-0.5519936571000E-014  0.0000000000000E+000    -0.8162547379000E-001  0.0000000000000E+000     0.1683879541000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.3458547816000E-001  0.0000000000000E+000    -0.1624728827000E+001  0.0000000000000E+000     0.1364778119000E-012  0.0000000000000E+000
+-0.1624728827000E+001  0.0000000000000E+000    -0.2350988302000E-001  0.0000000000000E+000     0.1624728827000E+001  0.0000000000000E+000
+ 0.1364778119000E-012  0.0000000000000E+000     0.1624728827000E+001  0.0000000000000E+000    -0.1243428788000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.1967523210680E+000  0.9804532238482E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.1000000000000E+001
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.5738180682023E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7426784444207E+000
+! 10 Runtime (sec)
+           7
+! 11 Geometry in a.u.
+-0.2124703611513E-001  0.1612575507033E-002 -0.6485775721881E-001
+-0.3082879407706E-001 -0.3982850434643E-001  0.2610455054559E+001
+ 0.1943754597230E+001  0.3974771333048E+000 -0.1075782924445E+001
+ 0.1913110742690E+001 -0.1632935479723E+000  0.3542950602003E+001
+-0.1573307423807E+001  0.4858869931203E+000  0.3820536725253E+001
+-0.1663501730908E+001 -0.2650353357166E+000 -0.1382371819682E+001
+! 12 Velocities in a.u.
+-0.1903086205967E-003 -0.6820317625623E-005 -0.1107465315335E-002
+-0.2175855078471E-004 -0.1754188817667E-003  0.1164918316944E-002
+ 0.1422698210754E-002  0.2508317810086E-002 -0.8652767929012E-003
+ 0.1821237415140E-002 -0.1514940154715E-002  0.1848412932297E-002
+-0.1758418899806E-003  0.2746412486354E-002 -0.9635107530060E-004
+-0.5430604857056E-003 -0.1569861151614E-002 -0.1570841348993E-002
diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis
new file mode 100644
index 0000000..8ba7701
--- /dev/null
+++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis
@@ -0,0 +1,36 @@
+#===============================================================================================================================================================================
+#     Step |         Time |         State |                                     Energy |      Angular |     Gradient |      Density |           Expectation Value |    Runtime |
+#          |              |  diag |   MCH |          kin |          pot |          tot |     Momentum |          RMS |        Total |           DM |            S |            |
+#          |         [fs] |       |       |         [eV] |         [eV] |         [eV] |       [hbar] |     [eV/Ang] |              |      [Debye] |              |      [sec] |
+#===============================================================================================================================================================================
+         0        0.00000       2       2       0.351126      22.410967      22.762094       0.001117       4.205027       1.000000       0.109184       0.000000            7
+         1        0.10000       2       2       0.382558      22.379496      22.762054       0.001131       4.191317       1.000000       0.115099       0.000000            7
+         2        0.20000       2       2       0.418359      22.343665      22.762024       0.001145       4.172413       1.000000       0.121114       0.000000            6
+         3        0.30000       2       2       0.457995      22.303994      22.761989       0.001159       4.148622       1.000000       0.127192       0.000000            6
+         4        0.40000       2       2       0.500917      22.261031      22.761948       0.001172       4.120245       1.000000       0.133328       0.000000            7
+         5        0.50000       2       2       0.546569      22.215343      22.761912       0.001183       4.087601       1.000000       0.139518       0.000000            6
+         6        0.60000       2       2       0.594403      22.167478      22.761881       0.001194       4.050974       1.000000       0.145748       0.000000            7
+         7        0.70000       2       2       0.643884      22.117964      22.761849       0.001203       4.010622       1.000000       0.152006       0.000000            6
+         8        0.80000       2       2       0.694505      22.067316      22.761821       0.001210       3.966811       1.000000       0.158278       0.000000            6
+         9        0.90000       2       2       0.745787      22.016008      22.761795       0.001216       3.919768       1.000000       0.164551       0.000000            7
+        10        1.00000       2       2       0.797292      21.964479      22.761771       0.001220       3.869715       1.000000       0.170812       0.000000            7
+        11        1.10000       2       2       0.848620      21.913130      22.761750       0.001223       3.816862       1.000000       0.177047       0.000000            6
+        12        1.20000       2       2       0.899418      21.862314      22.761732       0.001225       3.761409       1.000000       0.183245       0.000000            7
+        13        1.30000       2       2       0.949379      21.812347      22.761726       0.001225       3.703548       1.000000       0.189400       0.000000            6
+        14        1.40000       2       2       0.998239      21.763475      22.761714       0.001225       3.643443       1.000000       0.195496       0.000000            7
+        15        1.50000       2       2       1.045782      21.715923      22.761705       0.001223       3.581278       1.000000       0.201529       0.000000            6
+        16        1.60000       2       2       1.091835      21.669864      22.761699       0.001222       3.517227       1.000000       0.207496       0.000000            7
+        17        1.70000       2       2       1.136266      21.625428      22.761694       0.001220       3.451457       1.000000       0.213396       0.000000            7
+        18        1.80000       2       2       1.178982      21.582701      22.761684       0.001218       3.384140       1.000000       0.219221       0.000000            7
+        19        1.90000       2       2       1.219926      21.541757      22.761683       0.001217       3.315449       1.000000       0.224989       0.000000            6
+        20        2.00000       2       2       1.259072      21.502613      22.761685       0.001217       3.245549       1.000000       0.230699       0.000000            7
+        21        2.10000       2       2       1.296423      21.465266      22.761689       0.001219       3.174598       1.000000       0.236358       0.000000            6
+        22        2.20000       2       2       1.332005      21.429686      22.761692       0.001222       3.102757       1.000000       0.241976       0.000000            7
+        23        2.30000       2       2       1.365867      21.395831      22.761698       0.001227       3.030189       1.000000       0.247565       0.000000            6
+        24        2.40000       2       2       1.398073      21.363631      22.761704       0.001233       2.957033       1.000000       0.253136       0.000000            7
+        25        2.50000       2       2       1.428700      21.333010      22.761710       0.001240       2.883438       1.000000       0.258706       0.000000            6
+        26        2.60000       2       2       1.457838      21.303879      22.761717       0.001248       2.809535       1.000000       0.264287       0.000000            7
+        27        2.70000       2       2       1.485581      21.276143      22.761724       0.001257       2.735450       1.000000       0.269896       0.000000            7
+        28        2.80000       2       2       1.512029      21.249703      22.761732       0.001266       2.661301       1.000000       0.275550       0.000000            6
+        29        2.90000       2       2       1.537281      21.224457      22.761739       0.001274       2.587196       1.000000       0.281263       0.000000            6
+        30        3.00000       2       2       1.561438      21.200307      22.761746       0.001282       2.513233       1.000000       0.287053       0.000000            7
diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log
new file mode 100644
index 0000000..5981b00
--- /dev/null
+++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log
@@ -0,0 +1,310 @@
+
+                                ,._gz,                                        ,._\
+                               .g@@@p                                       ._Q@$+
+                            ,.Q@@@@@f                                    ._Q@@@+  
+                           .g@@@@@@@I                                 ._g@@@@F!   
+                       ,,_zQ@@@@@@@@Q_,                            ,_zQ@@@@$+     
+                .__ggQ@@@@@@@@@@@@@@@@@L_.              ,         _Q@@@@@@v       
+       , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L,    .zQ@@@@@@F`        
+   .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+          
+  G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D            
+    =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L,           
+        =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B*   <V@$@@@Q_,         
+                   @@@@@@@@@@P^^^^^^--`     -q@@$=`     =4V`       =X@@@@_        
+                   1@@@@@@@$!                  ^`                       -`        
+                   -q@@@@@@]                                                      
+                    ($@@@@$`                                                      
+                     4@@@@p                                                       
+                      d@@@p                                                       
+                       d@@b                                                       
+                        =4!                                                       
+
+
+ EXECUTION INFORMATION:
+ Start date: Fri Jul 26 14:04:27 2024
+ Run host: Matthews-iMac.local
+ Run directory: /Users/mhennefarth/Developer/sharc_test/scratch/TRAJ
+
+ BUILD INFORMATION:
+ Build date: Thu Feb  1 12:28:36 CST 2024
+ Build host: Matthews-iMac.local
+ Build directory: /Users/mhennefarth/Developer/sharc/source
+ Compiler: /opt/homebrew/bin/gfortran
+ PYSHARC activated: false
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Program SHARC started    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+
+ Version: 3.0 (January 26, 2023)
+ 
+ Print level:            1
+
+ =============================================================
+                          Input File
+ =============================================================
+ printlevel 1
+ geomfile "geom"
+ veloc external
+ velocfile "veloc"
+ nstates 3
+ actstates 3
+ state 2 mch
+ coeff auto
+ rngseed -29053
+ ezero -78.0559336700
+ tmax 3.00000
+ stepsize 0.100000
+ nsubsteps 250
+ integrator fvv
+ method scp
+ surf diagonal
+ coupling ktdc
+ pointer_basis diag
+ neom_rep diag
+ neom gdiff
+ nogradcorrect 
+ decoherence_scheme dom
+ switching_procedure csdm
+ decotime_method csdm
+ nospinorbit 
+ output_format ascii
+ output_dat_steps 1
+ ktdc_method gradient
+
+ =============================================================
+                             Restart
+ =============================================================
+ NO RESTART requested. Setting up the initial data from input files...
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Initializing Dynamics    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                                    Fri Jul 26 14:04:27 2024
+
+ =============================================================
+                  Number of States and Atoms
+ =============================================================
+
+ =============================================================
+                           Allocation
+ =============================================================
+
+ =============================================================
+                        Simulation Time
+ =============================================================
+Using fixed stepsize Velocity-Verlet integrator
+Found nsteps=     30 and stepsize=     0.100 fs.
+
+
+ Warning! Requested writing overlaps but no overlap calculated. Writing of overlap disabled.
+ =============================================================
+                        Dynamics options
+ =============================================================
+
+
+ =============================================================
+                             Geometry
+ =============================================================
+
+ =============================================================
+                Initial State and Coefficients
+ =============================================================
+
+ =============================================================
+                        Laser Field
+ =============================================================
+
+ =============================================================
+                        Thermostat
+ =============================================================
+
+ =============================================================
+                      Finalizing Input
+ =============================================================
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      1  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:34 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      2  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:41 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      3  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:47 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      4  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:04:53 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      5  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:00 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      6  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:06 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      7  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:13 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      8  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:19 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      9  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:25 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     10  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:32 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     11  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:39 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     12  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:45 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     13  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:52 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     14  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:05:58 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     15  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:05 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     16  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:11 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     17  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:18 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     18  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:25 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     19  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:32 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     20  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:38 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     21  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:45 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     22  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:51 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     23  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:06:58 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     24  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:04 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     25  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:11 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     26  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:17 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     27  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:24 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     28  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:31 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     29  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:37 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     30  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     3.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:43 2024
+
+Total wallclock time:    0 days    0 h    3 min   23 sec
+ ------------------------------------------------------------------------------------------
+ SHARC fun fact #4: SHARC is a common misspelling of a flightless, cartilaginous fish belon
+ ging to the superorder selachimorpha, usually referred to as "sea dogs" until the 16th cen
+ tury.
+ ------------------------------------------------------------------------------------------
diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz
new file mode 100644
index 0000000..0d1454e
--- /dev/null
+++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz
@@ -0,0 +1,248 @@
+           6
+  t=         0.00000    2    2
+C       0.005019373      0.003213042      0.002542141
+C      -0.012651225     -0.011141069      1.335790852
+H       0.889680133      0.066533038     -0.496955701
+H       0.903482207     -0.019334209      1.775644606
+H      -0.853813407      0.112995199      2.037204937
+H      -0.848477803     -0.065796365     -0.616050593
+           6
+  t=         0.10000    2    2
+C       0.004526181      0.003098348      0.002604058
+C      -0.012625363     -0.011434688      1.336060518
+H       0.893005406      0.070437770     -0.498525212
+H       0.904276104     -0.020672003      1.776967580
+H      -0.852441271      0.116931218      2.036981344
+H      -0.848404720     -0.067437527     -0.619528511
+           6
+  t=         0.20000    2    2
+C       0.004015571      0.002984629      0.002577184
+C      -0.012622647     -0.011730230      1.336427365
+H       0.896638121      0.074403767     -0.500267243
+H       0.905406044     -0.022050859      1.778501874
+H      -0.851083818      0.120902741      2.036700414
+H      -0.848477447     -0.069123109     -0.623087787
+           6
+  t=         0.30000    2    2
+C       0.003489092      0.002871992      0.002460543
+C      -0.012642341     -0.012027725      1.336890957
+H       0.900555366      0.078432877     -0.502168922
+H       0.906864433     -0.023473937      1.780242947
+H      -0.849743959      0.124912408      2.036364918
+H      -0.848689791     -0.070855353     -0.626722704
+           6
+  t=         0.40000    2    2
+C       0.002948350      0.002760557      0.002253271
+C      -0.012683545     -0.012327209      1.337450743
+H       0.904733288      0.082526659     -0.504216970
+H       0.908641854     -0.024944336      1.782185394
+H      -0.848424774      0.128962922      2.035977933
+H      -0.849035213     -0.072636423     -0.630427379
+           6
+  t=         0.50000    2    2
+C       0.002394983      0.002650458      0.001954627
+C      -0.012745204     -0.012628726      1.338106059
+H       0.909147324      0.086686371     -0.506397835
+H       0.910727174     -0.026465075      1.784322999
+H      -0.847129503      0.133057036      2.035542825
+H      -0.849506869     -0.074468390     -0.634195794
+           6
+  t=         0.60000    2    2
+C       0.001830655      0.002541840      0.001564006
+C      -0.012826122     -0.012932324      1.338856127
+H       0.913772425      0.090912968     -0.508697827
+H       0.913107678     -0.028039072      1.786648795
+H      -0.845861523      0.137197536      2.035063225
+H      -0.850097649     -0.076353224     -0.638021816
+           6
+  t=         0.70000    2    2
+C       0.001257031      0.002434861      0.001080944
+C      -0.012924971     -0.013238061      1.339700054
+H       0.918583266      0.095207105     -0.511103230
+H       0.915769206     -0.029669124      1.789155134
+H      -0.844624332      0.141387232      2.034543010
+H      -0.850800220     -0.078292782     -0.641899233
+           6
+  t=         0.80000    2    2
+C       0.000675774      0.002329687      0.000505126
+C      -0.013040310     -0.013546001      1.340636832
+H       0.923554435      0.099569134     -0.513600413
+H       0.918696306     -0.031357883      1.791833763
+H      -0.843421528      0.145628939      2.033986282
+H      -0.851607061     -0.080288795     -0.645821773
+           6
+  t=         0.90000    2    2
+C       0.000088523      0.002226493     -0.000163607
+C      -0.013170597     -0.013856217      1.341665336
+H       0.928660611      0.103999115     -0.516175928
+H       0.921872386     -0.033107848      1.794675902
+H      -0.842256790      0.149925473      2.033397338
+H      -0.852510500     -0.082342864     -0.649783133
+           6
+  t=         1.00000    2    2
+C      -0.000503106      0.002125461     -0.000925255
+C      -0.013314202     -0.014168787      1.342784331
+H       0.933876722      0.108496821     -0.518816596
+H       0.925279881     -0.034921347      1.797672322
+H      -0.841133852      0.154279631      2.032780649
+H      -0.853502756     -0.084456451     -0.653777001
+           6
+  t=         1.10000    2    2
+C      -0.001097541      0.002026777     -0.001779658
+C      -0.013469428     -0.014483798      1.343992466
+H       0.939178082      0.113061752     -0.521509583
+H       0.928900410     -0.036800525      1.800813431
+H      -0.840056482      0.158694181      2.032140828
+H      -0.854575969     -0.086630875     -0.657797082
+           6
+  t=         1.20000    2    2
+C      -0.001693250      0.001930633     -0.002726491
+C      -0.013634522     -0.014801344      1.345288282
+H       0.944540511      0.117693148     -0.524242461
+H       0.932714938     -0.038747337      1.804089348
+H      -0.839028455      0.163171853      2.031482604
+H      -0.855722235     -0.088867311     -0.661837118
+           6
+  t=         1.30000    2    2
+C      -0.002288757      0.001837223     -0.003765269
+C      -0.013807689     -0.015121525      1.346670210
+H       0.949940437      0.122389994     -0.527003262
+H       0.936703932     -0.040763541      1.807489984
+H      -0.838053526      0.167715325      2.030810792
+H      -0.856933642     -0.091166786     -0.665890910
+           6
+  t=         1.40000    2    2
+C      -0.002882640      0.001746743     -0.004895347
+C      -0.013987112     -0.015444446      1.348136578
+H       0.955354980      0.127151043     -0.529780519
+H       0.940847505     -0.042850695      1.811005118
+H      -0.837135406      0.172327210      2.030130258
+H      -0.858202297     -0.093530181     -0.669952337
+           6
+  t=         1.50000    2    2
+C      -0.003473536      0.001659387     -0.006115923
+C      -0.014170961     -0.015770217      1.349685612
+H       0.960762022      0.131974824     -0.532563301
+H       0.945125565     -0.045010153      1.814624463
+H      -0.836277728      0.177010046      2.029445891
+H      -0.859520353     -0.095958232     -0.674015374
+           6
+  t=         1.60000    2    2
+C      -0.004060145      0.001575354     -0.007426040
+C      -0.014357409     -0.016098954      1.351315443
+H       0.966140259      0.136859659     -0.535341233
+H       0.949517940     -0.047243063      1.818337737
+H      -0.835484024      0.181766285      2.028762570
+H      -0.860880038     -0.098451531     -0.678074110
+           6
+  t=         1.70000    2    2
+C      -0.004641231      0.001494838     -0.008824595
+C      -0.014544644     -0.016430774      1.353024110
+H       0.971469242      0.141803675     -0.538104514
+H       0.954004503     -0.049550373      1.822134721
+H      -0.834757688      0.186598280      2.028085132
+H      -0.862273682     -0.101010533     -0.682122765
+           6
+  t=         1.80000    2    2
+C      -0.005215623      0.001418032     -0.010310341
+C      -0.014730879     -0.016765797      1.354809567
+H       0.976729407      0.146804820     -0.540843927
+H       0.958565281     -0.051932827      1.826005314
+H      -0.834101951      0.191508271      2.027418337
+H      -0.863693732     -0.103635558     -0.686155702
+           6
+  t=         1.90000    2    2
+C      -0.005782213      0.001345129     -0.011881894
+C      -0.014914367     -0.017104144      1.356669689
+H       0.981902092      0.151860875     -0.543550840
+H       0.963180557     -0.054390978      1.829939583
+H      -0.833519848      0.196498377      2.026766837
+H      -0.865132782     -0.106326798     -0.690167441
+           6
+  t=         2.00000    2    2
+C      -0.006339957      0.001276317     -0.013537741
+C      -0.015093406     -0.017445935      1.358602279
+H       0.986969548      0.156969466     -0.546217207
+H       0.967830953     -0.056925186      1.833927804
+H      -0.833014186      0.201570581      2.026135143
+H      -0.866583586     -0.109084323     -0.694152674
+           6
+  t=         2.10000    2    2
+C      -0.006887873      0.001211784     -0.015276246
+C      -0.015266350     -0.017791289      1.360605074
+H       0.991914937      0.162128079     -0.548835561
+H       0.972497516     -0.059535630      1.837960503
+H      -0.832587515      0.206726716      2.025527595
+H      -0.868039073     -0.111908091     -0.698106273
+           6
+  t=         2.20000    2    2
+C      -0.007425041      0.001151716     -0.017095657
+C      -0.015431620     -0.018140322      1.362675755
+H       0.996722333      0.167334068     -0.551399007
+H       0.977161776     -0.062222314      1.842028484
+H      -0.832242099      0.211968454      2.024948330
+H      -0.869492369     -0.114797952     -0.702023299
+           6
+  t=         2.30000    2    2
+C      -0.007950600      0.001096293     -0.018994117
+C      -0.015587706     -0.018493142      1.364811950
+H       1.001376705      0.172584672     -0.553901207
+H       0.981805809     -0.064985078      1.846122860
+H      -0.831979880      0.217297290      2.024401253
+H      -0.870936803     -0.117753661     -0.705899017
+           6
+  t=         2.40000    2    2
+C      -0.008463744      0.001045696     -0.020969665
+C      -0.015733176     -0.018849854      1.367011246
+H       1.005863906      0.177877020     -0.556336367
+H       0.986412283     -0.067823604      1.850235071
+H      -0.831802459      0.222714532      2.023890011
+H      -0.872365922     -0.120774883     -0.709728896
+           6
+  t=         2.50000    2    2
+C      -0.008963724      0.001000103     -0.023020248
+C      -0.015866681     -0.019210553      1.369271192
+H       1.010170657      0.183208142     -0.558699226
+H       0.990964496     -0.070737430      1.854356906
+H      -0.831711063      0.228221284      2.023417968
+H      -0.873773502     -0.123861206     -0.713508621
+           6
+  t=         2.60000    2    2
+C      -0.009449843      0.000959691     -0.025143729
+C      -0.015986963     -0.019575323      1.371589311
+H       1.014284519      0.188574984     -0.560985033
+H       0.995446408     -0.073725962      1.858480513
+H      -0.831706522      0.233818432      2.022988181
+H      -0.875153552     -0.127012148     -0.717234098
+           6
+  t=         2.70000    2    2
+C      -0.009921452      0.000924635     -0.027337890
+C      -0.016092850     -0.019944236      1.373963102
+H       1.018193880      0.193974409     -0.563189538
+H       0.999842665     -0.076788481      1.862598411
+H      -0.831789247      0.239506631      2.022603381
+H      -0.876500322     -0.130227169     -0.720901461
+           6
+  t=         2.80000    2    2
+C      -0.010377952      0.000895108     -0.029600443
+C      -0.016183269     -0.020317351      1.376390051
+H       1.021887922      0.199403213     -0.565308966
+H       1.004138619     -0.079924161      1.866703496
+H      -0.831959210      0.245286291      2.022265954
+H      -0.877808313     -0.133505683     -0.724507071
+           6
+  t=         2.90000    2    2
+C      -0.010818788      0.000871285     -0.031929033
+C      -0.016257244     -0.020694710      1.378867635
+H       1.025356604      0.204858130     -0.567340010
+H       1.008320337     -0.083132078      1.870789045
+H      -0.832215925      0.251157563      2.021977930
+H      -0.879072273     -0.136847063     -0.728047527
+           6
+  t=         3.00000    2    2
+C      -0.011243447      0.000853338     -0.034321247
+C      -0.016313895     -0.021076337      1.381393325
+H       1.028590637      0.210335841     -0.569279808
+H       1.012374607     -0.086411224      1.874848718
+H      -0.832558435      0.257120324      2.021740969
+H      -0.880287206     -0.140250660     -0.731519664
diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.dat b/tests/RESULTS/PYSCF_tsh_ddr/output.dat
new file mode 100644
index 0000000..60b9932
--- /dev/null
+++ b/tests/RESULTS/PYSCF_tsh_ddr/output.dat
@@ -0,0 +1,1653 @@
+SHARC_version   3.0
+ method           0
+ integrator           2
+ maxmult           1
+ nstates_m    3
+ natom           6
+ dtstep   4.1341373789560745     
+ nsteps          30
+ nsubsteps         200
+ ezero  -78.055933670000002     
+ write_overlap           0
+ write_grad           0
+ write_nacdr           0
+ write_property1d           0
+ write_property2d           0
+ n_property1d           1
+ n_property2d           1
+ laser           0
+************************************* End of settings *************************************
+! Atomic numbers
+ 0.6000000000000E+001
+ 0.6000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+ 0.1000000000000E+001
+! Elements
+ C 
+ C 
+ H 
+ H 
+ H 
+ H 
+! Atomic masses
+ 0.2187466181995E+005
+ 0.2187466181995E+005
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+ 0.1837152587391E+004
+********************************* End of header array data ********************************
+! 0 Step
+           0
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9598757700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1458717660000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1651564580000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5348506693000E-002  0.0000000000000E+000     0.1427228033000E-001  0.0000000000000E+000     0.4216056545000E-002  0.0000000000000E+000
+ 0.1427228033000E-001  0.0000000000000E+000     0.1322862489000E-001  0.0000000000000E+000    -0.2338188865000E-001  0.0000000000000E+000
+ 0.4216056545000E-002  0.0000000000000E+000    -0.2338188865000E-001  0.0000000000000E+000     0.2254911059000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1860771089000E-001  0.0000000000000E+000     0.5057201450000E-001  0.0000000000000E+000     0.1101467630000E-001  0.0000000000000E+000
+ 0.5057201450000E-001  0.0000000000000E+000     0.3900678423000E-001  0.0000000000000E+000    -0.8299413914000E-001  0.0000000000000E+000
+ 0.1101467630000E-001  0.0000000000000E+000    -0.8299413914000E-001  0.0000000000000E+000     0.6451606412000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.8436800911000E-002  0.0000000000000E+000    -0.1259853127000E+001  0.0000000000000E+000     0.8512110162000E-002  0.0000000000000E+000
+-0.1259853127000E+001  0.0000000000000E+000     0.4259879621000E-001  0.0000000000000E+000     0.2077891644000E+001  0.0000000000000E+000
+ 0.8512110162000E-002  0.0000000000000E+000     0.2077891644000E+001  0.0000000000000E+000    -0.5100976082000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.0000000000000E+000  0.0000000000000E+000
+ 0.1000000000000E+001  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.1290366065922E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.0000000000000E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+ 0.9485240000000E-002  0.6071770000000E-002  0.4803950000000E-002
+-0.2390735000000E-001 -0.2105357000000E-001  0.2524278870000E+001
+ 0.1681251790000E+001  0.1257292200000E+000 -0.9391101700000E+000
+ 0.1707333930000E+001 -0.3653636000000E-001  0.3355482000000E+001
+-0.1613473500000E+001  0.2135299800000E+000  0.3849759390000E+001
+-0.1603390670000E+001 -0.1243371100000E+000 -0.1164166900000E+001
+! 12 Velocities in a.u.
+-0.2211200000000E-003 -0.5263000000000E-004  0.4835000000000E-004
+ 0.1724000000000E-004 -0.1337800000000E-003  0.1009800000000E-003
+ 0.1444760000000E-002  0.1771350000000E-002 -0.6751800000000E-003
+ 0.2847900000000E-003 -0.6028500000000E-003  0.5556100000000E-003
+ 0.6299400000000E-003  0.1791640000000E-002 -0.8854000000000E-004
+ 0.6806000000000E-004 -0.7405500000000E-003 -0.1569910000000E-002
+! 0 Step
+           1
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9596181200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1456910190000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1649776210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5643284661000E-002  0.0000000000000E+000     0.1341558644000E-001  0.0000000000000E+000     0.4582251638000E-002  0.0000000000000E+000
+ 0.1341558644000E-001  0.0000000000000E+000     0.1429086268000E-001  0.0000000000000E+000    -0.2194251816000E-001  0.0000000000000E+000
+ 0.4582251638000E-002  0.0000000000000E+000    -0.2194251816000E-001  0.0000000000000E+000     0.2413043351000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.1963024158000E-001  0.0000000000000E+000     0.5100451639000E-001  0.0000000000000E+000     0.1160458529000E-001  0.0000000000000E+000
+ 0.5100451639000E-001  0.0000000000000E+000     0.4131937688000E-001  0.0000000000000E+000    -0.8361055321000E-001  0.0000000000000E+000
+ 0.1160458529000E-001  0.0000000000000E+000    -0.8361055321000E-001  0.0000000000000E+000     0.6754776482000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.7263234084000E-002  0.0000000000000E+000    -0.1255298346000E+001  0.0000000000000E+000     0.7236666619000E-002  0.0000000000000E+000
+-0.1255298346000E+001  0.0000000000000E+000     0.3673011493000E-001  0.0000000000000E+000     0.2067228350000E+001  0.0000000000000E+000
+ 0.7236666619000E-002  0.0000000000000E+000     0.2067228350000E+001  0.0000000000000E+000    -0.4589510907000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.1297838922086E-003  0.4341772534496E-003
+ 0.9673077631906E+000  0.2536007183017E+000
+ 0.1455523536190E-002 -0.2074743462138E-003
+! 6 Hopping Probabilities (diag)
+ 0.2673051940176E-006
+ 0.0000000000000E+000
+ 0.2394323726220E-005
+! 7 Ekin (a.u.)
+ 0.1471122115865E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4813953203101E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.8550873018420E-002  0.5856556462093E-002  0.4968237328034E-002
+-0.2386025014282E-001 -0.2160840889820E-001  0.2524740701013E+001
+ 0.1687481719155E+001  0.1332820043201E+000 -0.9420727270089E+000
+ 0.1708795144233E+001 -0.3924487075273E-001  0.3357996372189E+001
+-0.1610807193933E+001  0.2211202179780E+000  0.3849313883299E+001
+-0.1603183640628E+001 -0.1276025817451E+000 -0.1170728181805E+001
+! 12 Velocities in a.u.
+-0.2306082519594E-003 -0.5148142780355E-004  0.3115900294495E-004
+ 0.5707551916656E-005 -0.1346935584719E-003  0.1220962743041E-003
+ 0.1564108312192E-002  0.1883172918247E-002 -0.7553991458824E-003
+ 0.4206135466743E-003 -0.7080715423671E-003  0.6602557450290E-003
+ 0.6594494692608E-003  0.1881321939378E-002 -0.1261443476412E-003
+ 0.3366855405789E-004 -0.8396315835001E-003 -0.1603469856789E-002
+! 0 Step
+           2
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9593674700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1454946350000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1647781770000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5906768284000E-002  0.0000000000000E+000     0.1254549995000E-001  0.0000000000000E+000     0.4993462441000E-002  0.0000000000000E+000
+ 0.1254549995000E-001  0.0000000000000E+000     0.1541096467000E-001  0.0000000000000E+000    -0.2048626035000E-001  0.0000000000000E+000
+ 0.4993462441000E-002  0.0000000000000E+000    -0.2048626035000E-001  0.0000000000000E+000     0.2587990461000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2064091818000E-001  0.0000000000000E+000     0.5141065881000E-001  0.0000000000000E+000     0.1220535626000E-001  0.0000000000000E+000
+ 0.5141065881000E-001  0.0000000000000E+000     0.4365089299000E-001  0.0000000000000E+000    -0.8418256465000E-001  0.0000000000000E+000
+ 0.1220535626000E-001  0.0000000000000E+000    -0.8418256465000E-001  0.0000000000000E+000     0.7062225787000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.6065139887000E-002  0.0000000000000E+000    -0.1250292337000E+001  0.0000000000000E+000     0.5957410335000E-002  0.0000000000000E+000
+-0.1250292337000E+001  0.0000000000000E+000     0.3087139274000E-001  0.0000000000000E+000     0.2055772387000E+001  0.0000000000000E+000
+ 0.5957410335000E-002  0.0000000000000E+000     0.2055772387000E+001  0.0000000000000E+000    -0.4095308415000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.3389804537135E-003  0.2864774494049E-003
+ 0.8675173426099E+000  0.4973997681990E+000
+ 0.2541608661404E-002 -0.6885600531125E-003
+! 6 Hopping Probabilities (diag)
+ 0.2307485722239E-006
+ 0.0000000000000E+000
+ 0.5436906217694E-005
+! 7 Ekin (a.u.)
+ 0.1667361727464E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8912493969322E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.7578507611358E-002  0.5646107409991E-002  0.5061581197531E-002
+-0.2386015839256E-001 -0.2216725334957E-001  0.2525288395543E+001
+ 0.1694184267276E+001  0.1412998111047E+000 -0.9453560176900E+000
+ 0.1710811678371E+001 -0.4239089006055E-001  0.3360941175910E+001
+-0.1608020990599E+001  0.2290852667029E+000  0.3848716393875E+001
+-0.1603112289144E+001 -0.1312794146278E+000 -0.1177424829342E+001
+! 12 Velocities in a.u.
+-0.2394871045315E-003 -0.5032047885233E-004  0.1404266987896E-004
+-0.5458530301348E-005 -0.1357202349826E-003  0.1425036929360E-003
+ 0.1673136228907E-002  0.1996195625347E-002 -0.8302171307632E-003
+ 0.5529808419018E-003 -0.8144451716739E-003  0.7636206505118E-003
+ 0.6878888210828E-003  0.1972945100324E-002 -0.1619789707872E-003
+ 0.2505602409412E-005 -0.9395025812380E-003 -0.1635368547532E-002
+! 0 Step
+           3
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9591425700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1452845810000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1645593180000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6125649150000E-002  0.0000000000000E+000     0.1166028071000E-001  0.0000000000000E+000     0.5452631348000E-002  0.0000000000000E+000
+ 0.1166028071000E-001  0.0000000000000E+000     0.1658198806000E-001  0.0000000000000E+000    -0.1901130512000E-001  0.0000000000000E+000
+ 0.5452631348000E-002  0.0000000000000E+000    -0.1901130512000E-001  0.0000000000000E+000     0.2779748994000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2164163223000E-001  0.0000000000000E+000     0.5179427361000E-001  0.0000000000000E+000     0.1280884973000E-001  0.0000000000000E+000
+ 0.5179427361000E-001  0.0000000000000E+000     0.4598644944000E-001  0.0000000000000E+000    -0.8471831515000E-001  0.0000000000000E+000
+ 0.1280884973000E-001  0.0000000000000E+000    -0.8471831515000E-001  0.0000000000000E+000     0.7371130851000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.4851691580000E-002  0.0000000000000E+000    -0.1244829433000E+001  0.0000000000000E+000     0.4673564806000E-002  0.0000000000000E+000
+-0.1244829433000E+001  0.0000000000000E+000     0.2503971859000E-001  0.0000000000000E+000     0.2043557663000E+001  0.0000000000000E+000
+ 0.4673564806000E-002  0.0000000000000E+000     0.2043557663000E+001  0.0000000000000E+000    -0.3622450948000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.9442345686650E-004  0.7125200982493E-004
+ 0.7015606393927E+000  0.7126020659702E+000
+ 0.3085856739485E-002 -0.1195125709078E-002
+! 6 Hopping Probabilities (diag)
+ 0.7770201419947E-007
+ 0.0000000000000E+000
+ 0.5231472279206E-005
+! 7 Ekin (a.u.)
+ 0.1877295299081E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5741259384229E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+ 0.6570727837177E-002  0.5440492916992E-002  0.5084345980928E-002
+-0.2390538277112E-001 -0.2273058109125E-001  0.2525918960700E+001
+ 0.1701315669203E+001  0.1497870982210E+000 -0.9489371903548E+000
+ 0.1713367341770E+001 -0.4597892720738E-001  0.3364310197538E+001
+-0.1605119540158E+001  0.2374330701497E+000  0.3847974596663E+001
+-0.1603162923619E+001 -0.1353706472225E+000 -0.1184249858287E+001
+! 12 Velocities in a.u.
+-0.2477277621945E-003 -0.4913770953434E-004 -0.2972649295740E-005
+-0.1617588441361E-004 -0.1368642797950E-003  0.1621753361787E-003
+ 0.1771361013063E-002  0.2110163359253E-002 -0.8994093133393E-003
+ 0.6809955933932E-003 -0.9218411483792E-003  0.8652642523814E-003
+ 0.7151564084980E-003  0.2066458515485E-002 -0.1958793890370E-003
+-0.2527171507814E-004 -0.1040048839673E-002 -0.1665547945177E-002
+! 0 Step
+           4
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9589624000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1450627110000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1643224200000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6295113830000E-002  0.0000000000000E+000     0.1076124722000E-001  0.0000000000000E+000     0.5961673788000E-002  0.0000000000000E+000
+ 0.1076124722000E-001  0.0000000000000E+000     0.1780366169000E-001  0.0000000000000E+000    -0.1752059507000E-001  0.0000000000000E+000
+ 0.5961673788000E-002  0.0000000000000E+000    -0.1752059507000E-001  0.0000000000000E+000     0.2988828599000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2263090285000E-001  0.0000000000000E+000     0.5215320786000E-001  0.0000000000000E+000     0.1341647373000E-001  0.0000000000000E+000
+ 0.5215320786000E-001  0.0000000000000E+000     0.4832642242000E-001  0.0000000000000E+000    -0.8521490665000E-001  0.0000000000000E+000
+ 0.1341647373000E-001  0.0000000000000E+000    -0.8521490665000E-001  0.0000000000000E+000     0.7682108674000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.3629406737000E-002  0.0000000000000E+000    -0.1238896666000E+001  0.0000000000000E+000     0.3391498209000E-002  0.0000000000000E+000
+-0.1238896666000E+001  0.0000000000000E+000     0.1926555034000E-001  0.0000000000000E+000     0.2030587169000E+001  0.0000000000000E+000
+ 0.3391498209000E-002  0.0000000000000E+000     0.2030587169000E+001  0.0000000000000E+000    -0.3174279911000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.2215422699582E-003  0.3034254479301E-003
+ 0.4759569654143E+000  0.8794618425778E+000
+ 0.3077763576335E-002 -0.1490216962476E-002
+! 6 Hopping Probabilities (diag)
+ 0.2458138774284E-006
+ 0.0000000000000E+000
+ 0.2415742469268E-005
+! 7 Ekin (a.u.)
+ 0.2099048174473E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2553132020275E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.5530226408371E-002  0.5239823326586E-002  0.5037002516395E-002
+-0.2399390504934E-001 -0.2329888481946E-001  0.2526629305781E+001
+ 0.1708830366828E+001  0.1587472215431E+000 -0.9527925810126E+000
+ 0.1716442337046E+001 -0.5001292595850E-001  0.3368095418487E+001
+-0.1602107880919E+001  0.2461713134847E+000  0.3847096809267E+001
+-0.1603321242628E+001 -0.1398788241959E+000 -0.1191196037375E+001
+! 12 Velocities in a.u.
+-0.2553078174546E-003 -0.4792388662855E-004 -0.1986165268137E-004
+-0.2636797898067E-004 -0.1381295243325E-003  0.1810899583038E-003
+ 0.1858400455234E-002  0.2224802310525E-002 -0.9628046080732E-003
+ 0.8038101047806E-003 -0.1030110222683E-002  0.9647602824519E-003
+ 0.7411637822777E-003  0.2161792551822E-002 -0.2276985873933E-003
+-0.4952309235707E-004 -0.1141140484394E-002 -0.1693948178278E-002
+! 0 Step
+           5
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9588456200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1448309300000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1640687450000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6408659306000E-002  0.0000000000000E+000     0.9848651912000E-002  0.0000000000000E+000     0.6522167819000E-002  0.0000000000000E+000
+ 0.9848651912000E-002  0.0000000000000E+000     0.1907329082000E-001  0.0000000000000E+000    -0.1601536218000E-001  0.0000000000000E+000
+ 0.6522167819000E-002  0.0000000000000E+000    -0.1601536218000E-001  0.0000000000000E+000     0.3215371089000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2360938889000E-001  0.0000000000000E+000     0.5248734373000E-001  0.0000000000000E+000     0.1402705176000E-001  0.0000000000000E+000
+ 0.5248734373000E-001  0.0000000000000E+000     0.5066802448000E-001  0.0000000000000E+000    -0.8567336586000E-001  0.0000000000000E+000
+ 0.1402705176000E-001  0.0000000000000E+000    -0.8567336586000E-001  0.0000000000000E+000     0.7994862222000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.2405247496000E-002  0.0000000000000E+000    -0.1232485093000E+001  0.0000000000000E+000     0.2115258864000E-002  0.0000000000000E+000
+-0.1232485093000E+001  0.0000000000000E+000     0.1357192144000E-001  0.0000000000000E+000     0.2016880588000E+001  0.0000000000000E+000
+ 0.2115258864000E-002  0.0000000000000E+000     0.2016880588000E+001  0.0000000000000E+000    -0.2753347262000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.3951009635564E-003  0.1541060760532E-004
+ 0.2037048200760E+000  0.9790276934063E+000
+ 0.2631842496572E-002 -0.1427895014144E-002
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2330704350855E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5793538892549E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.4459772654620E-002  0.5044245054881E-002  0.4920124379412E-002
+-0.2412340046615E-001 -0.2387267395061E-001  0.2527416262231E+001
+ 0.1716681434777E+001  0.1681823750065E+000 -0.9568979233925E+000
+ 0.1720013464569E+001 -0.5449616155946E-001  0.3372287100629E+001
+-0.1598991394365E+001  0.2553073649378E+000  0.3846091922181E+001
+-0.1603572394154E+001 -0.1448059102849E+000 -0.1198255887251E+001
+! 12 Velocities in a.u.
+-0.2622120873653E-003 -0.4667068574073E-004 -0.3660005128403E-004
+-0.3596369994960E-004 -0.1395200175797E-003  0.1992310958321E-003
+ 0.1933972560483E-002  0.2339826555060E-002 -0.1020281941764E-002
+ 0.9206308510866E-003 -0.1139081753536E-002  0.1061704405318E-002
+ 0.7658340187260E-003  0.2258864232219E-002 -0.2573068091450E-003
+-0.7012360942740E-004 -0.1242630161822E-002 -0.1720508918320E-002
+! 0 Step
+           6
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9588091000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1445913330000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1637995130000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6458566490000E-002  0.0000000000000E+000     0.8922211335000E-002  0.0000000000000E+000     0.7135345375000E-002  0.0000000000000E+000
+ 0.8922211335000E-002  0.0000000000000E+000     0.2038594447000E-001  0.0000000000000E+000    -0.1449599806000E-001  0.0000000000000E+000
+ 0.7135345375000E-002  0.0000000000000E+000    -0.1449599806000E-001  0.0000000000000E+000     0.3459164919000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2458063950000E-001  0.0000000000000E+000     0.5279420735000E-001  0.0000000000000E+000     0.1463716878000E-001  0.0000000000000E+000
+ 0.5279420735000E-001  0.0000000000000E+000     0.5300626979000E-001  0.0000000000000E+000    -0.8609170914000E-001  0.0000000000000E+000
+ 0.1463716878000E-001  0.0000000000000E+000    -0.8609170914000E-001  0.0000000000000E+000     0.8308321944000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+ 0.1185023588000E-002  0.0000000000000E+000    -0.1225597176000E+001  0.0000000000000E+000     0.8471230173000E-003  0.0000000000000E+000
+-0.1225597176000E+001  0.0000000000000E+000     0.7975689217000E-002  0.0000000000000E+000     0.2002494169000E+001  0.0000000000000E+000
+ 0.8471230173000E-003  0.0000000000000E+000     0.2002494169000E+001  0.0000000000000E+000    -0.2362289587000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.2030542046128E-003 -0.3692411371618E-004
+-0.9536970970881E-001  0.9954395484732E+000
+ 0.1924730120918E-002 -0.9882434444838E-003
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2570347952589E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7830595538733E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.3362184825189E-002  0.4853937273742E-002  0.4734383236225E-002
+-0.2429126280184E-001 -0.2445247465903E-001  0.2528276603222E+001
+ 0.1724820983332E+001  0.1780935503862E+000 -0.9612285524376E+000
+ 0.1724054365873E+001 -0.5943116686846E-001  0.3376873882222E+001
+-0.1595775754833E+001  0.2648482235975E+000  0.3844969325871E+001
+-0.1603901043898E+001 -0.1501532317963E+000 -0.1205421677835E+001
+! 12 Velocities in a.u.
+-0.2684318301774E-003 -0.4537061441526E-004 -0.5316543148842E-004
+-0.4489834867755E-004 -0.1410397707810E-003  0.2165876178325E-003
+ 0.1997889959420E-002  0.2454943898015E-002 -0.1071767793749E-002
+ 0.1030725992496E-002 -0.1248570222993E-002  0.1155716398242E-002
+ 0.7891032354797E-003  0.2357579786104E-002 -0.2845936911731E-003
+-0.8696461691698E-004 -0.1344358874662E-002 -0.1745168167360E-002
+! 0 Step
+           7
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9588712300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1443454900000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1635160470000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6443866811000E-002  0.0000000000000E+000     0.7983125185000E-002  0.0000000000000E+000     0.7800283761000E-002  0.0000000000000E+000
+ 0.7983125185000E-002  0.0000000000000E+000     0.2173977437000E-001  0.0000000000000E+000    -0.1296497004000E-001  0.0000000000000E+000
+ 0.7800283761000E-002  0.0000000000000E+000    -0.1296497004000E-001  0.0000000000000E+000     0.3719894041000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2553953917000E-001  0.0000000000000E+000     0.5307773581000E-001  0.0000000000000E+000     0.1524884886000E-001  0.0000000000000E+000
+ 0.5307773581000E-001  0.0000000000000E+000     0.5533961483000E-001  0.0000000000000E+000    -0.8647664193000E-001  0.0000000000000E+000
+ 0.1524884886000E-001  0.0000000000000E+000    -0.8647664193000E-001  0.0000000000000E+000     0.8622767630000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2277184375000E-004  0.0000000000000E+000    -0.1218213235000E+001  0.0000000000000E+000    -0.4094635829000E-003  0.0000000000000E+000
+-0.1218213235000E+001  0.0000000000000E+000     0.2490497825000E-002  0.0000000000000E+000     0.1987402265000E+001  0.0000000000000E+000
+-0.4094635829000E-003  0.0000000000000E+000     0.1987402265000E+001  0.0000000000000E+000    -0.1999121278000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.3191782589327E-003 -0.2633765204766E-004
+-0.3951258437107E+000  0.9186262111140E+000
+ 0.1130576136070E-002 -0.2666749365533E-003
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.2816102352637E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5412526338507E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+ 0.2240304528944E-002  0.4669108348960E-002  0.4480537984243E-002
+-0.2449463234919E-001 -0.2503882952722E-001  0.2529207068164E+001
+ 0.1733200537897E+001  0.1884805256705E+000 -0.9657595939879E+000
+ 0.1728535790275E+001 -0.6481968321772E-001  0.3381842881352E+001
+-0.1592466872002E+001  0.2748004823730E+000  0.3843738823348E+001
+-0.1604291441500E+001 -0.1559214388338E+000 -0.1212685417157E+001
+! 12 Velocities in a.u.
+-0.2739641530160E-003 -0.4401704248840E-004 -0.6953624339469E-004
+-0.5311434079699E-004 -0.1426926164072E-003  0.2331520309664E-003
+ 0.2050053696173E-002  0.2569860508433E-002 -0.1117233858880E-002
+ 0.1133432609667E-002 -0.1358379426091E-002  0.1246445666119E-002
+ 0.8109214689536E-003  0.2457836875556E-002 -0.3094662710776E-003
+-0.9995436822011E-004 -0.1446159970641E-002 -0.1767863966927E-002
+! 0 Step
+           8
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9590462900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1440953440000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1632193570000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6359142358000E-002  0.0000000000000E+000     0.7031503315000E-002  0.0000000000000E+000     0.8516384307000E-002  0.0000000000000E+000
+ 0.7031503315000E-002  0.0000000000000E+000     0.2312809880000E-001  0.0000000000000E+000    -0.1142315768000E-001  0.0000000000000E+000
+ 0.8516384307000E-002  0.0000000000000E+000    -0.1142315768000E-001  0.0000000000000E+000     0.3996722526000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2648987807000E-001  0.0000000000000E+000     0.5333620569000E-001  0.0000000000000E+000     0.1585840050000E-001  0.0000000000000E+000
+ 0.5333620569000E-001  0.0000000000000E+000     0.5766240865000E-001  0.0000000000000E+000    -0.8682777653000E-001  0.0000000000000E+000
+ 0.1585840050000E-001  0.0000000000000E+000    -0.8682777653000E-001  0.0000000000000E+000     0.8936800138000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1212829223000E-002  0.0000000000000E+000    -0.1210341038000E+001  0.0000000000000E+000    -0.1653809723000E-002  0.0000000000000E+000
+-0.1210341038000E+001  0.0000000000000E+000    -0.2876255247000E-002  0.0000000000000E+000     0.1971673234000E+001  0.0000000000000E+000
+-0.1653809723000E-002  0.0000000000000E+000     0.1971673234000E+001  0.0000000000000E+000    -0.1664216620000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.2588945017874E-003 -0.2410692251737E-003
+-0.6647407632418E+000  0.7470737087696E+000
+ 0.3786112138994E-003  0.5682101722940E-003
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.3066165489276E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8138206086018E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+ 0.1096973934234E-002  0.4489992272417E-002  0.4159438470205E-002
+-0.2473042676513E-001 -0.2563229641741E-001  0.2530204368274E+001
+ 0.1741771390561E+001  0.1993418631594E+000 -0.9704661489517E+000
+ 0.1733425898110E+001 -0.7066262118887E-001  0.3387179837460E+001
+-0.1589070833321E+001  0.2851702941948E+000  0.3842410573714E+001
+-0.1604727494078E+001 -0.1621104797774E+000 -0.1220038862848E+001
+! 12 Velocities in a.u.
+-0.2788113613252E-003 -0.4260423344390E-004 -0.8569161616088E-004
+-0.6056161487138E-004 -0.1444821193921E-003  0.2489198203080E-003
+ 0.2090446371991E-002  0.2684285445931E-002 -0.1156693721914E-002
+ 0.1228160973296E-002 -0.1468306436579E-002  0.1333574050379E-002
+ 0.8312529785922E-003  0.2559526893114E-002 -0.3318487076956E-003
+-0.1090186171604E-003 -0.1547862684842E-002 -0.1788535161959E-002
+! 0 Step
+           9
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9593478200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1438425930000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1629104340000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.6202049654000E-002  0.0000000000000E+000     0.6067635312000E-002  0.0000000000000E+000     0.9281694230000E-002  0.0000000000000E+000
+ 0.6067635312000E-002  0.0000000000000E+000     0.2454450573000E-001  0.0000000000000E+000    -0.9871514691000E-002  0.0000000000000E+000
+ 0.9281694230000E-002  0.0000000000000E+000    -0.9871514691000E-002  0.0000000000000E+000     0.4288543263000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2743272679000E-001  0.0000000000000E+000     0.5357045697000E-001  0.0000000000000E+000     0.1646375822000E-001  0.0000000000000E+000
+ 0.5357045697000E-001  0.0000000000000E+000     0.5996976781000E-001  0.0000000000000E+000    -0.8714838071000E-001  0.0000000000000E+000
+ 0.1646375822000E-001  0.0000000000000E+000    -0.8714838071000E-001  0.0000000000000E+000     0.9249330857000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.2379437263000E-002  0.0000000000000E+000    -0.1201983304000E+001  0.0000000000000E+000    -0.2885169573000E-002  0.0000000000000E+000
+-0.1201983304000E+001  0.0000000000000E+000    -0.8120679703000E-002  0.0000000000000E+000     0.1955351476000E+001  0.0000000000000E+000
+-0.2885169573000E-002  0.0000000000000E+000     0.1955351476000E+001  0.0000000000000E+000    -0.1355901489000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.1174929167015E-003 -0.2262061949693E-003
+-0.8716127781585E+000  0.4901930889271E+000
+-0.2603363836237E-003  0.1329575188522E-002
+! 6 Hopping Probabilities (diag)
+ 0.1293031024201E-006
+ 0.0000000000000E+000
+ 0.1619729834998E-005
+! 7 Ekin (a.u.)
+ 0.3318842379211E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6162364370202E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.6498441212080E-004  0.4316844840996E-002  0.3772016157376E-002
+-0.2499537242073E-001 -0.2623344738796E-001  0.2531265205631E+001
+ 0.1750484922868E+001  0.2106749352661E+000 -0.9753234554915E+000
+ 0.1738690562650E+001 -0.7696004426416E-001  0.3392869238011E+001
+-0.1585593843981E+001  0.2959633539755E+000  0.3840995007054E+001
+-0.1605192837381E+001 -0.1687195927996E+000 -0.1227473517290E+001
+! 12 Velocities in a.u.
+-0.2829803071596E-003 -0.4112736618563E-004 -0.1016123128334E-003
+-0.6719792258960E-004 -0.1464115193988E-003  0.2638901878006E-003
+ 0.2119124808057E-002  0.2797935768580E-002 -0.1190198782698E-002
+ 0.1314396505452E-002 -0.1578146197067E-002  0.1416816144792E-002
+ 0.8500772079692E-003  0.2662537726088E-002 -0.3516848426795E-003
+-0.1141005077398E-003 -0.1649295849897E-002 -0.1807120653518E-002
+! 0 Step
+          10
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9597874200000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1435888020000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1625901360000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5971574714000E-002  0.0000000000000E+000     0.5092111503000E-002  0.0000000000000E+000     0.1009325159000E-001  0.0000000000000E+000
+ 0.5092111503000E-002  0.0000000000000E+000     0.2598144443000E-001  0.0000000000000E+000    -0.8311350134000E-002  0.0000000000000E+000
+ 0.1009325159000E-001  0.0000000000000E+000    -0.8311350134000E-002  0.0000000000000E+000     0.4593885849000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2836926822000E-001  0.0000000000000E+000     0.5378104884000E-001  0.0000000000000E+000     0.1706270438000E-001  0.0000000000000E+000
+ 0.5378104884000E-001  0.0000000000000E+000     0.6225638219000E-001  0.0000000000000E+000    -0.8744138217000E-001  0.0000000000000E+000
+ 0.1706270438000E-001  0.0000000000000E+000    -0.8744138217000E-001  0.0000000000000E+000     0.9559103714000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.3517481626000E-002  0.0000000000000E+000    -0.1193146280000E+001  0.0000000000000E+000    -0.4103203434000E-002  0.0000000000000E+000
+-0.1193146280000E+001  0.0000000000000E+000    -0.1324215496000E-001  0.0000000000000E+000     0.1938487081000E+001  0.0000000000000E+000
+-0.4103203434000E-002  0.0000000000000E+000     0.1938487081000E+001  0.0000000000000E+000    -0.1071690234000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.1069706382145E-003 -0.2656879604911E-003
+-0.9854975513666E+000  0.1696774916316E+000
+-0.7638236847863E-003  0.1860006632408E-002
+! 6 Hopping Probabilities (diag)
+ 0.2277177356887E-006
+ 0.0000000000000E+000
+ 0.2981226824142E-005
+! 7 Ekin (a.u.)
+ 0.3572572333382E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9599505526445E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1242784996440E-002  0.4149939908725E-002  0.3319279948912E-002
+-0.2528603765226E-001 -0.2684286708753E-001  0.2532386284853E+001
+ 0.1759292896720E+001  0.2224759648490E+000 -0.9803070395035E+000
+ 0.1744293689558E+001 -0.8371116755438E-001  0.3398894462627E+001
+-0.1582042161400E+001  0.3071848876674E+000  0.3839502746806E+001
+-0.1605670908426E+001 -0.1757473110215E+000 -0.1234980632932E+001
+! 12 Velocities in a.u.
+-0.2864817212264E-003 -0.3958251743651E-004 -0.1172799661349E-003
+-0.7298909057762E-004 -0.1484836259485E-003  0.2780648691435E-003
+ 0.2136212313310E-002  0.2910539796122E-002 -0.1217834986703E-002
+ 0.1391701871645E-002 -0.1687694831769E-002  0.1495921800724E-002
+ 0.8673898188682E-003  0.2766755307788E-002 -0.3689372576144E-003
+-0.1151608040040E-003 -0.1750290855919E-002 -0.1823561128620E-002
+! 0 Step
+          11
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9603748300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1433353710000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1622591710000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5668164011000E-002  0.0000000000000E+000     0.4105646631000E-002  0.0000000000000E+000     0.1094717249000E-001  0.0000000000000E+000
+ 0.4105646631000E-002  0.0000000000000E+000     0.2743045458000E-001  0.0000000000000E+000    -0.6744029504000E-002  0.0000000000000E+000
+ 0.1094717249000E-001  0.0000000000000E+000    -0.6744029504000E-002  0.0000000000000E+000     0.4910954228000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.2930090766000E-001  0.0000000000000E+000     0.5396875192000E-001  0.0000000000000E+000     0.1765291199000E-001  0.0000000000000E+000
+ 0.5396875192000E-001  0.0000000000000E+000     0.6451673082000E-001  0.0000000000000E+000    -0.8771013968000E-001  0.0000000000000E+000
+ 0.1765291199000E-001  0.0000000000000E+000    -0.8771013968000E-001  0.0000000000000E+000     0.9864728663000E-001  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.4622722300000E-002  0.0000000000000E+000    -0.1183839009000E+001  0.0000000000000E+000    -0.5307973980000E-002  0.0000000000000E+000
+-0.1183839009000E+001  0.0000000000000E+000    -0.1824342399000E-001  0.0000000000000E+000     0.1921133705000E+001  0.0000000000000E+000
+-0.5307973980000E-002  0.0000000000000E+000     0.1921133705000E+001  0.0000000000000E+000    -0.8083610895000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.3752179970940E-004 -0.3128134975170E-003
+-0.9835185640314E+000 -0.1807915803407E+000
+-0.1134848223671E-002  0.2061926978856E-002
+! 6 Hopping Probabilities (diag)
+ 0.2261753060327E-006
+ 0.0000000000000E+000
+ 0.2697630163632E-005
+! 7 Ekin (a.u.)
+ 0.3825950620384E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4899875629825E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.2433693996341E-002  0.3989565711221E-002  0.2802313173774E-002
+-0.2559886627595E-001 -0.2746115080435E-001  0.2533564322370E+001
+ 0.1768147713215E+001  0.2347400779943E+000 -0.9853928497713E+000
+ 0.1750197536106E+001 -0.9091436884074E-001  0.3405237930475E+001
+-0.1578422026637E+001  0.3188396470482E+000  0.3837944532440E+001
+-0.1606145018550E+001 -0.1831914785026E+000 -0.1242551221740E+001
+! 12 Velocities in a.u.
+-0.2893295822753E-003 -0.3796664139701E-004 -0.1326767468455E-003
+-0.7790907071575E-004 -0.1507007394649E-003  0.2914474884738E-003
+ 0.2141891122793E-002  0.3021839740224E-002 -0.1239719289245E-002
+ 0.1459717154672E-002 -0.1796752391456E-002  0.1570677026702E-002
+ 0.8832031036770E-003  0.2872064841448E-002 -0.3835869037120E-003
+-0.1121778241270E-003 -0.1850683942120E-002 -0.1837800130706E-002
+! 0 Step
+          12
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9611177400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1430835400000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1619181420000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.5293700789000E-002  0.0000000000000E+000     0.3109195713000E-002  0.0000000000000E+000     0.1183872340000E-001  0.0000000000000E+000
+ 0.3109195713000E-002  0.0000000000000E+000     0.2888225651000E-001  0.0000000000000E+000    -0.5171140457000E-002  0.0000000000000E+000
+ 0.1183872340000E-001  0.0000000000000E+000    -0.5171140457000E-002  0.0000000000000E+000     0.5237653472000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3022909597000E-001  0.0000000000000E+000     0.5413460649000E-001  0.0000000000000E+000     0.1823190259000E-001  0.0000000000000E+000
+ 0.5413460649000E-001  0.0000000000000E+000     0.6674486779000E-001  0.0000000000000E+000    -0.8795843799000E-001  0.0000000000000E+000
+ 0.1823190259000E-001  0.0000000000000E+000    -0.8795843799000E-001  0.0000000000000E+000     0.1016467831000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.5691688510000E-002  0.0000000000000E+000    -0.1174073549000E+001  0.0000000000000E+000    -0.6499558861000E-002  0.0000000000000E+000
+-0.1174073549000E+001  0.0000000000000E+000    -0.2312894422000E-001  0.0000000000000E+000     0.1903347167000E+001  0.0000000000000E+000
+-0.6499558861000E-002  0.0000000000000E+000     0.1903347167000E+001  0.0000000000000E+000    -0.5621986465000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.1355657055941E-003 -0.2316871983974E-003
+-0.8553680985884E+000 -0.5180152480046E+000
+-0.1379407486727E-002  0.1908908044968E-002
+! 6 Hopping Probabilities (diag)
+ 0.1304988648740E-006
+ 0.0000000000000E+000
+ 0.1307308561904E-005
+! 7 Ekin (a.u.)
+ 0.4077744680987E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.1968049078155E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.3635041478283E-002  0.3836021286019E-002  0.2222272152007E-002
+-0.2593021125507E-001 -0.2808890220764E-001  0.2534796052765E+001
+ 0.1777002641025E+001  0.2474613660956E+000 -0.9905573792097E+000
+ 0.1756363032061E+001 -0.9856720999887E-001  0.3411881251840E+001
+-0.1574739595471E+001  0.3309319088990E+000  0.3836331144893E+001
+-0.1606598425497E+001 -0.1910492743450E+000 -0.1250176069363E+001
+! 12 Velocities in a.u.
+-0.2915405412964E-003 -0.3627753075488E-004 -0.1477850675929E-003
+-0.8193990572410E-004 -0.1530645751416E-003  0.3040430118585E-003
+ 0.2136394949001E-002  0.3131593605782E-002 -0.1255996190988E-002
+ 0.1518158981953E-002 -0.1905125098805E-002  0.1640904282551E-002
+ 0.8975465352376E-003  0.2978351553112E-002 -0.3956328989743E-003
+-0.1051469346364E-003 -0.1950317976338E-002 -0.1849785040883E-002
+! 0 Step
+          13
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9620237100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1428340270000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1615676210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4854938178000E-002  0.0000000000000E+000     0.2103445084000E-002  0.0000000000000E+000     0.1276224658000E-001  0.0000000000000E+000
+ 0.2103445084000E-002  0.0000000000000E+000     0.3033093494000E-001  0.0000000000000E+000    -0.3593642694000E-002  0.0000000000000E+000
+ 0.1276224658000E-001  0.0000000000000E+000    -0.3593642694000E-002  0.0000000000000E+000     0.5572086856000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3115312445000E-001  0.0000000000000E+000     0.5428372758000E-001  0.0000000000000E+000     0.1879986463000E-001  0.0000000000000E+000
+ 0.5428372758000E-001  0.0000000000000E+000     0.6893927721000E-001  0.0000000000000E+000    -0.8819528493000E-001  0.0000000000000E+000
+ 0.1879986463000E-001  0.0000000000000E+000    -0.8819528493000E-001  0.0000000000000E+000     0.1045843661000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.6720511404000E-002  0.0000000000000E+000    -0.1163843806000E+001  0.0000000000000E+000    -0.7676164388000E-002  0.0000000000000E+000
+-0.1163843806000E+001  0.0000000000000E+000    -0.2790055776000E-001  0.0000000000000E+000     0.1885120085000E+001  0.0000000000000E+000
+-0.7676164388000E-002  0.0000000000000E+000     0.1885120085000E+001  0.0000000000000E+000    -0.3277987340000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.1853744143446E-003 -0.1875882734338E-003
+-0.6077008488874E+000 -0.7941632726705E+000
+-0.1492906211597E-002  0.1440930520940E-002
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4326901775352E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6012399959163E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.4844231294850E-002  0.3689613119401E-002  0.1580385629799E-002
+-0.2627636793012E-001 -0.2872673076732E-001  0.2536078233530E+001
+ 0.1785812013645E+001  0.2606329543570E+000 -0.9957777713733E+000
+ 0.1762750091694E+001 -0.1066664666059E+000  0.3418805377935E+001
+-0.1571000865275E+001  0.3434654760150E+000  0.3834673330928E+001
+-0.1607014402295E+001 -0.1993172433963E+000 -0.1257845752701E+001
+! 12 Velocities in a.u.
+-0.2931333965248E-003 -0.3451378562696E-004 -0.1625866068509E-003
+-0.8507161560579E-004 -0.1555761821454E-003  0.3158564983749E-003
+ 0.2120001973160E-002  0.3239574647231E-002 -0.1266834527859E-002
+ 0.1566819132156E-002 -0.2012625026995E-002  0.1706463397179E-002
+ 0.9104675078301E-003  0.3085499371175E-002 -0.4050910930360E-003
+-0.9408049243955E-004 -0.2049042244135E-002 -0.1859469391346E-002
+! 0 Step
+          14
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9630928700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1425883290000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1612076770000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.4349710416000E-002  0.0000000000000E+000     0.1089525312000E-002  0.0000000000000E+000     0.1371238650000E-001  0.0000000000000E+000
+ 0.1089525312000E-002  0.0000000000000E+000     0.3175892086000E-001  0.0000000000000E+000    -0.2013132620000E-002  0.0000000000000E+000
+ 0.1371238650000E-001  0.0000000000000E+000    -0.2013132620000E-002  0.0000000000000E+000     0.5910939210000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3207972558000E-001  0.0000000000000E+000     0.5440994386000E-001  0.0000000000000E+000     0.1934888882000E-001  0.0000000000000E+000
+ 0.5440994386000E-001  0.0000000000000E+000     0.7108538339000E-001  0.0000000000000E+000    -0.8841542160000E-001  0.0000000000000E+000
+ 0.1934888882000E-001  0.0000000000000E+000    -0.8841542160000E-001  0.0000000000000E+000     0.1074226516000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.7710588091000E-002  0.0000000000000E+000    -0.1153206787000E+001  0.0000000000000E+000    -0.8841015912000E-002  0.0000000000000E+000
+-0.1153206787000E+001  0.0000000000000E+000    -0.3257235847000E-001  0.0000000000000E+000     0.1866637911000E+001  0.0000000000000E+000
+-0.8841015912000E-002  0.0000000000000E+000     0.1866637911000E+001  0.0000000000000E+000    -0.1037989749000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.2578878872262E-003 -0.1001633274472E-003
+-0.2665643217809E+000 -0.9638156959228E+000
+-0.1458645198055E-002  0.7499744506805E-003
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4572558526832E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.8062045589351E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.6058748941471E-002  0.3550651823520E-002  0.8779614146071E-003
+-0.2663360674700E-001 -0.2937524882741E-001  0.2537407641078E+001
+ 0.1794531399826E+001  0.2742470593777E+000 -0.1001031915159E+001
+ 0.1769317923142E+001 -0.1152081467067E+000  0.3425990760072E+001
+-0.1567211599959E+001  0.3564436654652E+000  0.3832981740434E+001
+-0.1607376308858E+001 -0.2079913186100E+000 -0.1265550673195E+001
+! 12 Velocities in a.u.
+-0.2941285130807E-003 -0.3267471557744E-004 -0.1770633869230E-003
+-0.8730196195257E-004 -0.1582358968122E-003  0.3268942941893E-003
+ 0.2093027531776E-002  0.3345575007327E-002 -0.1272423424528E-002
+ 0.1605560223891E-002 -0.2119074515529E-002  0.1767248094161E-002
+ 0.9220322503693E-003  0.3193393354236E-002 -0.4119972582990E-003
+-0.7900684991527E-004 -0.2146715823572E-002 -0.1866811628674E-002
+! 0 Step
+          15
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9643287300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1423468170000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1608386450000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3787224557000E-002  0.0000000000000E+000     0.6894820105000E-004  0.0000000000000E+000     0.1468246589000E-001  0.0000000000000E+000
+ 0.6894820105000E-004  0.0000000000000E+000     0.3315942391000E-001  0.0000000000000E+000    -0.4315303640000E-003  0.0000000000000E+000
+ 0.1468246589000E-001  0.0000000000000E+000    -0.4315303640000E-003  0.0000000000000E+000     0.6251922296000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3300825005000E-001  0.0000000000000E+000     0.5451848151000E-001  0.0000000000000E+000     0.1987901697000E-001  0.0000000000000E+000
+ 0.5451848151000E-001  0.0000000000000E+000     0.7318112574000E-001  0.0000000000000E+000    -0.8862800342000E-001  0.0000000000000E+000
+ 0.1987901697000E-001  0.0000000000000E+000    -0.8862800342000E-001  0.0000000000000E+000     0.1101548418000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.8659971566000E-002  0.0000000000000E+000    -0.1142163229000E+001  0.0000000000000E+000    -0.9992075656000E-002  0.0000000000000E+000
+-0.1142163229000E+001  0.0000000000000E+000    -0.3714807174000E-001  0.0000000000000E+000     0.1847899596000E+001  0.0000000000000E+000
+-0.9992075656000E-002  0.0000000000000E+000     0.1847899596000E+001  0.0000000000000E+000     0.1154602104000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.2543649420014E-003  0.1734230264502E-004
+ 0.1232655196088E+000 -0.9923728963133E+000
+-0.1256911640448E-002 -0.3884729390262E-004
+! 6 Hopping Probabilities (diag)
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+ 0.0000000000000E+000
+! 7 Ekin (a.u.)
+ 0.4814041185231E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2503998124874E-001
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.7276166655137E-002  0.3419449593370E-002  0.1163768971539E-003
+-0.2699820453845E-001 -0.3003506863873E-001  0.2538781085371E+001
+ 0.1803117740354E+001  0.2882950877408E+000 -0.1006298517856E+001
+ 0.1776025304766E+001 -0.1241875569327E+000  0.3433417470743E+001
+-0.1563377249294E+001  0.3698693296779E+000  0.3831266824397E+001
+-0.1607667652638E+001 -0.2170668796527E+000 -0.1273281064168E+001
+! 12 Velocities in a.u.
+-0.2945474009516E-003 -0.3076026530590E-004 -0.1911975873536E-003
+-0.8863609775399E-004 -0.1610432782586E-003  0.3371637422272E-003
+ 0.2055817813551E-002  0.3449405738850E-002 -0.1272969087595E-002
+ 0.1634311720513E-002 -0.2224306882709E-002  0.1823184419024E-002
+ 0.9323259679906E-003  0.3301919194418E-002 -0.4164068083383E-003
+-0.5996939272708E-004 -0.2243208049214E-002 -0.1871775794316E-002
+! 0 Step
+          16
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9657313300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1421099840000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1604606180000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3174475107000E-002  0.0000000000000E+000    -0.9567321112000E-003  0.0000000000000E+000     0.1566597738000E-001  0.0000000000000E+000
+-0.9567321112000E-003  0.0000000000000E+000     0.3452243480000E-001  0.0000000000000E+000     0.1149314543000E-002  0.0000000000000E+000
+ 0.1566597738000E-001  0.0000000000000E+000     0.1149314543000E-002  0.0000000000000E+000     0.6592344504000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3394070380000E-001  0.0000000000000E+000     0.5461055795000E-001  0.0000000000000E+000     0.2038772562000E-001  0.0000000000000E+000
+ 0.5461055795000E-001  0.0000000000000E+000     0.7522064879000E-001  0.0000000000000E+000    -0.8883688740000E-001  0.0000000000000E+000
+ 0.2038772562000E-001  0.0000000000000E+000    -0.8883688740000E-001  0.0000000000000E+000     0.1127644106000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.9569158460000E-002  0.0000000000000E+000    -0.1130734642000E+001  0.0000000000000E+000    -0.1112862808000E-001  0.0000000000000E+000
+-0.1130734642000E+001  0.0000000000000E+000    -0.4163491956000E-001  0.0000000000000E+000     0.1828964438000E+001  0.0000000000000E+000
+-0.1112862808000E-001  0.0000000000000E+000     0.1828964438000E+001  0.0000000000000E+000     0.3340386478000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.2179098409681E-003  0.9833878768896E-004
+ 0.5028331855726E+000 -0.8643826329597E+000
+-0.8798407321896E-003 -0.7874322815675E-003
+! 6 Hopping Probabilities (diag)
+ 0.3221467311294E-007
+ 0.0000000000000E+000
+ 0.2273344587732E-006
+! 7 Ekin (a.u.)
+ 0.5050854686885E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4465841472820E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.8494147781768E-002  0.3296317498344E-002 -0.7029127706826E-003
+-0.2736647435670E-001 -0.3070679889996E-001  0.2540195403537E+001
+ 0.1811529466361E+001  0.3027676937780E+000 -0.1011557173333E+001
+ 0.1782830861487E+001 -0.1335993271589E+000  0.3441065349783E+001
+-0.1559502872691E+001  0.3837448405931E+000  0.3829538774531E+001
+-0.1607872152274E+001 -0.2265387791001E+000 -0.1281027029747E+001
+! 12 Velocities in a.u.
+-0.2944124001007E-003 -0.2877097713368E-004 -0.2049700378827E-003
+-0.8908620039099E-004 -0.1639970258647E-003  0.3466713615485E-003
+ 0.2008744416028E-002  0.3550892954927E-002 -0.1268692224482E-002
+ 0.1653067076032E-002 -0.2328162974429E-002  0.1874231574977E-002
+ 0.9414527170643E-003  0.3410959405221E-002 -0.4183915023696E-003
+-0.3702623669347E-004 -0.2338395730757E-002 -0.1874334503187E-002
+! 0 Step
+          17
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9672990000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1418781560000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1600736210000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.2519476150000E-002  0.0000000000000E+000    -0.1985800244000E-002  0.0000000000000E+000     0.1665649880000E-001  0.0000000000000E+000
+-0.1985800244000E-002  0.0000000000000E+000     0.3583871798000E-001  0.0000000000000E+000     0.2727470449000E-002  0.0000000000000E+000
+ 0.1665649880000E-001  0.0000000000000E+000     0.2727470449000E-002  0.0000000000000E+000     0.6929582062000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3487923828000E-001  0.0000000000000E+000     0.5468846175000E-001  0.0000000000000E+000     0.2087257744000E-001  0.0000000000000E+000
+ 0.5468846175000E-001  0.0000000000000E+000     0.7719850001000E-001  0.0000000000000E+000    -0.8904753631000E-001  0.0000000000000E+000
+ 0.2087257744000E-001  0.0000000000000E+000    -0.8904753631000E-001  0.0000000000000E+000     0.1152354370000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1043962158000E-001  0.0000000000000E+000    -0.1118944468000E+001  0.0000000000000E+000    -0.1224965441000E-001  0.0000000000000E+000
+-0.1118944468000E+001  0.0000000000000E+000    -0.4604005178000E-001  0.0000000000000E+000     0.1809891150000E+001  0.0000000000000E+000
+-0.1224965441000E-001  0.0000000000000E+000     0.1809891150000E+001  0.0000000000000E+000     0.5557262034000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.1597956236638E-003  0.1750493910026E-003
+ 0.8074715826862E+000 -0.5899047417902E+000
+-0.3464075455185E-003 -0.1364768299025E-002
+! 6 Hopping Probabilities (diag)
+ 0.1018631824336E-006
+ 0.0000000000000E+000
+ 0.1125232330908E-005
+! 7 Ekin (a.u.)
+ 0.5282675428309E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.6884565929945E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.9710449271306E-002  0.3181563249375E-002 -0.1578371693200E-002
+-0.2773479372042E-001 -0.3139104110806E-001  0.2541647459439E+001
+ 0.1819726591104E+001  0.3176548463281E+000 -0.1016788413751E+001
+ 0.1789693317544E+001 -0.1434374480865E+000  0.3448914132365E+001
+-0.1555593059558E+001  0.3980720792284E+000  0.3827807448499E+001
+-0.1607973795736E+001 -0.2364013780474E+000 -0.1288778576828E+001
+! 12 Velocities in a.u.
+-0.2937463301426E-003 -0.2670789443413E-004 -0.2183608695890E-003
+-0.8867106372497E-004 -0.1670949310080E-003  0.3554235637579E-003
+ 0.1952198732630E-002  0.3649878417691E-002 -0.1259824607173E-002
+ 0.1661878654886E-002 -0.2430492577457E-002  0.1920378644821E-002
+ 0.9495357580162E-003  0.3520393324091E-002 -0.4180411379738E-003
+-0.1024891557161E-004 -0.2432164055437E-002 -0.1874468186243E-002
+! 0 Step
+          18
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9690284900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1416514920000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1596775700000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.1830936020000E-002  0.0000000000000E+000    -0.3016234751000E-002  0.0000000000000E+000     0.1764783233000E-001  0.0000000000000E+000
+-0.3016234751000E-002  0.0000000000000E+000     0.3709981418000E-001  0.0000000000000E+000     0.4300701081000E-002  0.0000000000000E+000
+ 0.1764783233000E-001  0.0000000000000E+000     0.4300701081000E-002  0.0000000000000E+000     0.7261108390000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3582592355000E-001  0.0000000000000E+000     0.5475373034000E-001  0.0000000000000E+000     0.2133118979000E-001  0.0000000000000E+000
+ 0.5475373034000E-001  0.0000000000000E+000     0.7910932135000E-001  0.0000000000000E+000    -0.8926410976000E-001  0.0000000000000E+000
+ 0.2133118979000E-001  0.0000000000000E+000    -0.8926410976000E-001  0.0000000000000E+000     0.1175524817000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1127349987000E-001  0.0000000000000E+000    -0.1106818012000E+001  0.0000000000000E+000    -0.1335363950000E-001  0.0000000000000E+000
+-0.1106818012000E+001  0.0000000000000E+000    -0.5036954035000E-001  0.0000000000000E+000     0.1790739145000E+001  0.0000000000000E+000
+-0.1335363950000E-001  0.0000000000000E+000     0.1790739145000E+001  0.0000000000000E+000     0.7839099910000E-002  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.6395210093658E-004  0.2143706923261E-003
+ 0.9783444898124E+000 -0.2069762050108E+000
+ 0.2880395300778E-003 -0.1666373802264E-002
+! 6 Hopping Probabilities (diag)
+ 0.1116616275532E-006
+ 0.0000000000000E+000
+ 0.1672605557130E-005
+! 7 Ekin (a.u.)
+ 0.5509337727186E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9204564047785E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.1092292314851E-001  0.3075489288958E-002 -0.2508380436821E-002
+-0.2809963107466E-001 -0.3208838570019E-001  0.2543134143218E+001
+ 0.1827670781864E+001  0.3329458913684E+000 -0.1021973749332E+001
+ 0.1796571730820E+001 -0.1536953075864E+000  0.3456943568057E+001
+-0.1551651850152E+001  0.4128524198526E+000  0.3826082295543E+001
+-0.1607956893124E+001 -0.2466485797668E+000 -0.1296525647736E+001
+! 12 Velocities in a.u.
+-0.2925721972618E-003 -0.2457247533865E-004 -0.2313495006682E-003
+-0.8741557580352E-004 -0.1703338319127E-003  0.3634266364796E-003
+ 0.1886587111921E-002  0.3746218286335E-002 -0.1246606230547E-002
+ 0.1660852436095E-002 -0.2531153860050E-002  0.1961641997707E-002
+ 0.9567171672988E-003  0.3630095705450E-002 -0.4154632564235E-003
+ 0.2027843505978E-004 -0.2524406053582E-002 -0.1872165606158E-002
+! 0 Step
+          19
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9709152300000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1414300210000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1592723620000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.1118281039000E-002  0.0000000000000E+000    -0.4045563748000E-002  0.0000000000000E+000     0.1863421930000E-001  0.0000000000000E+000
+-0.4045563748000E-002  0.0000000000000E+000     0.3829868037000E-001  0.0000000000000E+000     0.5866200666000E-002  0.0000000000000E+000
+ 0.1863421930000E-001  0.0000000000000E+000     0.5866200666000E-002  0.0000000000000E+000     0.7584615238000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3678300292000E-001  0.0000000000000E+000     0.5480861693000E-001  0.0000000000000E+000     0.2176139498000E-001  0.0000000000000E+000
+ 0.5480861693000E-001  0.0000000000000E+000     0.8094862739000E-001  0.0000000000000E+000    -0.8949177404000E-001  0.0000000000000E+000
+ 0.2176139498000E-001  0.0000000000000E+000    -0.8949177404000E-001  0.0000000000000E+000     0.1197016402000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1207378343000E-001  0.0000000000000E+000    -0.1094381499000E+001  0.0000000000000E+000    -0.1443907429000E-001  0.0000000000000E+000
+-0.1094381499000E+001  0.0000000000000E+000    -0.5463003685000E-001  0.0000000000000E+000     0.1771565316000E+001  0.0000000000000E+000
+-0.1443907429000E-001  0.0000000000000E+000     0.1771565316000E+001  0.0000000000000E+000     0.1021569353000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.2723283679075E-004  0.2046530020266E-003
+ 0.9751840384912E+000  0.2213877059428E+000
+ 0.9317740926587E-003 -0.1632146440887E-002
+! 6 Hopping Probabilities (diag)
+ 0.9828197336587E-007
+ 0.0000000000000E+000
+ 0.1696042573108E-005
+! 7 Ekin (a.u.)
+ 0.5730817458537E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5121960384539E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1212951658479E-001  0.2978391271793E-002 -0.3491232929831E-002
+-0.2845756971928E-001 -0.3279940803088E-001  0.2544652370724E+001
+ 0.1835325411700E+001  0.3486296084226E+000 -0.1027095696580E+001
+ 0.1803425701818E+001 -0.1643657236560E+000  0.3465133527378E+001
+-0.1547682659153E+001  0.4280867079186E+000  0.3824372284143E+001
+-0.1607806128064E+001 -0.2572738608989E+000 -0.1304258156452E+001
+! 12 Velocities in a.u.
+-0.2909129915657E-003 -0.2236651245581E-004 -0.2439147539186E-003
+-0.8535018866795E-004 -0.1737095637268E-003  0.3706868190283E-003
+ 0.1812326485722E-002  0.3839781766760E-002 -0.1229282555821E-002
+ 0.1650142704070E-002 -0.2630012745029E-002  0.1998062655598E-002
+ 0.9631574069982E-003  0.3739935225437E-002 -0.4107829249538E-003
+ 0.5446046340229E-004 -0.2615021930308E-002 -0.1867423700226E-002
+! 0 Step
+          20
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9729534000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1412136380000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1588578260000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+ 0.3913225457000E-003  0.0000000000000E+000    -0.5071165699000E-002  0.0000000000000E+000     0.1961050640000E-001  0.0000000000000E+000
+-0.5071165699000E-002  0.0000000000000E+000     0.3942972435000E-001  0.0000000000000E+000     0.7421096902000E-002  0.0000000000000E+000
+ 0.1961050640000E-001  0.0000000000000E+000     0.7421096902000E-002  0.0000000000000E+000     0.7898050626000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3775261215000E-001  0.0000000000000E+000     0.5485515272000E-001  0.0000000000000E+000     0.2216116564000E-001  0.0000000000000E+000
+ 0.5485515272000E-001  0.0000000000000E+000     0.8271232223000E-001  0.0000000000000E+000    -0.8973524958000E-001  0.0000000000000E+000
+ 0.2216116564000E-001  0.0000000000000E+000    -0.8973524958000E-001  0.0000000000000E+000     0.1216701497000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1284388559000E-001  0.0000000000000E+000    -0.1081662284000E+001  0.0000000000000E+000    -0.1550405750000E-001  0.0000000000000E+000
+-0.1081662284000E+001  0.0000000000000E+000    -0.5882708415000E-001  0.0000000000000E+000     0.1752426448000E+001  0.0000000000000E+000
+-0.1550405750000E-001  0.0000000000000E+000     0.1752426448000E+001  0.0000000000000E+000     0.1271143821000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.1036183684400E-003  0.1650628268030E-003
+ 0.7875262045912E+000  0.6162780988065E+000
+ 0.1468078271336E-002 -0.1260467073581E-002
+! 6 Hopping Probabilities (diag)
+ 0.7685960947768E-007
+ 0.0000000000000E+000
+ 0.1337681833676E-005
+! 7 Ekin (a.u.)
+ 0.5947213978931E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7324650132217E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1332827169343E-001  0.2890556818597E-002 -0.4525134639729E-002
+-0.2880532988520E-001 -0.3352466410116E-001  0.2546199083686E+001
+ 0.1842655595199E+001  0.3646942620264E+000 -0.1032137795259E+001
+ 0.1810215564087E+001 -0.1754409755791E+000  0.3473464099077E+001
+-0.1543688200075E+001  0.4437752318733E+000  0.3822685829453E+001
+-0.1607506599049E+001 -0.2682702995845E+000 -0.1311966019979E+001
+! 12 Velocities in a.u.
+-0.2887915157459E-003 -0.2009205111248E-004 -0.2560350310008E-003
+-0.8251038833741E-004 -0.1772169160376E-003  0.3772104379719E-003
+ 0.1729840584053E-002  0.3930449762797E-002 -0.1208101927399E-002
+ 0.1629947041169E-002 -0.2726942260312E-002  0.2029703702588E-002
+ 0.9690346167827E-003  0.3849773043132E-002 -0.4041424125286E-003
+ 0.9219175111524E-004 -0.2703918406743E-002 -0.1860247436279E-002
+! 0 Step
+          21
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9751362000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1410021400000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1584337830000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3398985337000E-003  0.0000000000000E+000    -0.6090219012000E-002  0.0000000000000E+000     0.2057240279000E-001  0.0000000000000E+000
+-0.6090219012000E-002  0.0000000000000E+000     0.4048930532000E-001  0.0000000000000E+000     0.8962336957000E-002  0.0000000000000E+000
+ 0.2057240279000E-001  0.0000000000000E+000     0.8962336957000E-002  0.0000000000000E+000     0.8199730314000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3873681888000E-001  0.0000000000000E+000     0.5489598199000E-001  0.0000000000000E+000     0.2252866649000E-001  0.0000000000000E+000
+ 0.5489598199000E-001  0.0000000000000E+000     0.8439697840000E-001  0.0000000000000E+000    -0.9000014746000E-001  0.0000000000000E+000
+ 0.2252866649000E-001  0.0000000000000E+000    -0.9000014746000E-001  0.0000000000000E+000     0.1234467321000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1358764829000E-001  0.0000000000000E+000    -0.1068688380000E+001  0.0000000000000E+000    -0.1654660672000E-001  0.0000000000000E+000
+-0.1068688380000E+001  0.0000000000000E+000    -0.6296606846000E-001  0.0000000000000E+000     0.1733377880000E+001  0.0000000000000E+000
+-0.1654660672000E-001  0.0000000000000E+000     0.1733377880000E+001  0.0000000000000E+000     0.1534546162000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.1549166741684E-003  0.9486250520057E-004
+ 0.4414107439837E+000  0.8973031734726E+000
+ 0.1777228122522E-002 -0.6151697174859E-003
+! 6 Hopping Probabilities (diag)
+ 0.5098984903846E-007
+ 0.0000000000000E+000
+ 0.8874624575629E-006
+! 7 Ekin (a.u.)
+ 0.6158730200034E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.5383335843897E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1451732418473E-001  0.2812264672745E-002 -0.5608200913796E-002
+-0.2913978828044E-001 -0.3426468618443E-001  0.2547771250267E+001
+ 0.1849628208936E+001  0.3811276469836E+000 -0.1037084615251E+001
+ 0.1816902551795E+001 -0.1869128315132E+000  0.3481915675269E+001
+-0.1539670414691E+001  0.4599176891948E+000  0.3821030723635E+001
+-0.1607043861335E+001 -0.2796306012088E+000 -0.1319639193373E+001
+! 12 Velocities in a.u.
+-0.2862301920506E-003 -0.1775130152259E-004 -0.2676884812528E-003
+-0.7893610311024E-004 -0.1808496070900E-003  0.3830040837696E-003
+ 0.1639556292255E-002  0.4018113437748E-002 -0.1183313154722E-002
+ 0.1600500825122E-002 -0.2821821751647E-002  0.2056647342862E-002
+ 0.9745436081285E-003  0.3959461429708E-002 -0.3957007025657E-003
+ 0.1333576209582E-003 -0.2791008050771E-002 -0.1850649869216E-002
+! 0 Step
+          22
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9774559400000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1407952400000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1580000480000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1065192818000E-002  0.0000000000000E+000    -0.7099669643000E-002  0.0000000000000E+000     0.2151638579000E-001  0.0000000000000E+000
+-0.7099669643000E-002  0.0000000000000E+000     0.4147554720000E-001  0.0000000000000E+000     0.1048662853000E-001  0.0000000000000E+000
+ 0.2151638579000E-001  0.0000000000000E+000     0.1048662853000E-001  0.0000000000000E+000     0.8488303676000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.3973762892000E-001  0.0000000000000E+000     0.5493343098000E-001  0.0000000000000E+000     0.2286231622000E-001  0.0000000000000E+000
+ 0.5493343098000E-001  0.0000000000000E+000     0.8599999897000E-001  0.0000000000000E+000    -0.9029149470000E-001  0.0000000000000E+000
+ 0.2286231622000E-001  0.0000000000000E+000    -0.9029149470000E-001  0.0000000000000E+000     0.1250220295000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1430915441000E-001  0.0000000000000E+000    -0.1055488169000E+001  0.0000000000000E+000    -0.1756467357000E-001  0.0000000000000E+000
+-0.1055488169000E+001  0.0000000000000E+000    -0.6705207886000E-001  0.0000000000000E+000     0.1714473666000E+001  0.0000000000000E+000
+-0.1756467357000E-001  0.0000000000000E+000     0.1714473666000E+001  0.0000000000000E+000     0.1813141116000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.1642508191688E-003  0.1406344539969E-004
+-0.1092718141659E-002  0.9999978152907E+000
+ 0.1765328408352E-002  0.1783827575609E-003
+! 6 Hopping Probabilities (diag)
+ 0.3190887692621E-007
+ 0.0000000000000E+000
+ 0.6040140292955E-006
+! 7 Ekin (a.u.)
+ 0.6365652365455E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.9405760733470E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.1569490156531E-001  0.2743784180297E-002 -0.6738456552255E-002
+-0.2945799527404E-001 -0.3501997834244E-001  0.2549365866684E+001
+ 0.1856211897105E+001  0.3979171279382E+000 -0.1041921753547E+001
+ 0.1823448944659E+001 -0.1987725731395E+000  0.3490469024388E+001
+-0.1535630405760E+001  0.4765131468675E+000  0.3819414067322E+001
+-0.1606403961598E+001 -0.2913471209998E+000 -0.1327267701579E+001
+! 12 Velocities in a.u.
+-0.2832509617295E-003 -0.1534656736612E-004 -0.2788532806673E-003
+-0.7467112120676E-004 -0.1846002620427E-003  0.3880748397597E-003
+ 0.1541900610931E-002  0.4102672950744E-002 -0.1155163349821E-002
+ 0.1562072134484E-002 -0.2914536232805E-002  0.2078992150373E-002
+ 0.9798945566690E-003  0.4068842618986E-002 -0.3856328048164E-003
+ 0.1778354477236E-003 -0.2876208623035E-002 -0.1838651646029E-002
+! 0 Step
+          23
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9799042700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1405925870000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1575564370000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.1774406354000E-002  0.0000000000000E+000    -0.8096126306000E-002  0.0000000000000E+000     0.2243996544000E-001  0.0000000000000E+000
+-0.8096126306000E-002  0.0000000000000E+000     0.4238871600000E-001  0.0000000000000E+000     0.1199020668000E-001  0.0000000000000E+000
+ 0.2243996544000E-001  0.0000000000000E+000     0.1199020668000E-001  0.0000000000000E+000     0.8762844483000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4075697242000E-001  0.0000000000000E+000     0.5497041335000E-001  0.0000000000000E+000     0.2316078221000E-001  0.0000000000000E+000
+ 0.5497041335000E-001  0.0000000000000E+000     0.8751965496000E-001  0.0000000000000E+000    -0.9061530040000E-001  0.0000000000000E+000
+ 0.2316078221000E-001  0.0000000000000E+000    -0.9061530040000E-001  0.0000000000000E+000     0.1263883164000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1501258755000E-001  0.0000000000000E+000    -0.1042090341000E+001  0.0000000000000E+000    -0.1855664736000E-001  0.0000000000000E+000
+-0.1042090341000E+001  0.0000000000000E+000    -0.7109149100000E-001  0.0000000000000E+000     0.1695767525000E+001  0.0000000000000E+000
+-0.1855664736000E-001  0.0000000000000E+000     0.1695767525000E+001  0.0000000000000E+000     0.2107936599000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.1383488770686E-003 -0.5483890613347E-004
+-0.4509425271726E+000  0.8925513816126E+000
+ 0.1393633882218E-002  0.9507920326156E-003
+! 6 Hopping Probabilities (diag)
+ 0.2568762883218E-007
+ 0.0000000000000E+000
+ 0.6019476727647E-006
+! 7 Ekin (a.u.)
+ 0.6568329961567E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.3543586796722E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1685932096176E-001  0.2685375037171E-002 -0.7913836455498E-002
+-0.2975718962706E-001 -0.3579101187138E-001  0.2550979959669E+001
+ 0.1862377066837E+001  0.4150496741822E+000 -0.1046635823218E+001
+ 0.1829818193395E+001 -0.2110110178779E+000  0.3499105353587E+001
+-0.1531568377263E+001  0.4935599979153E+000  0.3817842205649E+001
+-0.1605573468991E+001 -0.3034118843652E+000 -0.1334841670367E+001
+! 12 Velocities in a.u.
+-0.2798752011980E-003 -0.1288018009256E-004 -0.2895078891429E-003
+-0.6976252273552E-004 -0.1884603972347E-003  0.3924304711119E-003
+ 0.1437298136104E-002  0.4184036303198E-002 -0.1123896019559E-002
+ 0.1514957070972E-002 -0.3004975793922E-002  0.2096850549648E-002
+ 0.9853113822285E-003  0.4177747825725E-002 -0.3741287968745E-003
+ 0.2254957139743E-003 -0.2959442502900E-002 -0.1824280539629E-002
+! 0 Step
+          24
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9824723600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1403937860000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1571028070000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.2457503831000E-002  0.0000000000000E+000    -0.9075998403000E-002  0.0000000000000E+000     0.2334163604000E-001  0.0000000000000E+000
+-0.9075998403000E-002  0.0000000000000E+000     0.4323117377000E-001  0.0000000000000E+000     0.1346907022000E-001  0.0000000000000E+000
+ 0.2334163604000E-001  0.0000000000000E+000     0.1346907022000E-001  0.0000000000000E+000     0.9022843605000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4179663817000E-001  0.0000000000000E+000     0.5500983352000E-001  0.0000000000000E+000     0.2342300351000E-001  0.0000000000000E+000
+ 0.5500983352000E-001  0.0000000000000E+000     0.8895513590000E-001  0.0000000000000E+000    -0.9097750566000E-001  0.0000000000000E+000
+ 0.2342300351000E-001  0.0000000000000E+000    -0.9097750566000E-001  0.0000000000000E+000     0.1275400579000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1570203577000E-001  0.0000000000000E+000    -0.1028522603000E+001  0.0000000000000E+000    -0.1952078546000E-001  0.0000000000000E+000
+-0.1028522603000E+001  0.0000000000000E+000    -0.7508982597000E-001  0.0000000000000E+000     0.1677309751000E+001  0.0000000000000E+000
+-0.1952078546000E-001  0.0000000000000E+000     0.1677309751000E+001  0.0000000000000E+000     0.2419351734000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.8720037558347E-004 -0.1007478753560E-003
+-0.8092338077221E+000  0.5874843205385E+000
+ 0.7002994651033E-003  0.1519666945961E-002
+! 6 Hopping Probabilities (diag)
+ 0.2555610108941E-007
+ 0.0000000000000E+000
+ 0.8419868862409E-006
+! 7 Ekin (a.u.)
+ 0.6767156210295E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4735390144557E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.1800898662674E-001  0.2637287312361E-002 -0.9132187324271E-002
+-0.3003481097982E-001 -0.3657822068777E-001  0.2552610589643E+001
+ 0.1868095873003E+001  0.4325118896901E+000 -0.1051214434636E+001
+ 0.1835975025969E+001 -0.2236185386446E+000  0.3507806360859E+001
+-0.1527483580529E+001  0.5110559137599E+000  0.3816320667635E+001
+-0.1604539501078E+001 -0.3158166047441E+000 -0.1342351354316E+001
+! 12 Velocities in a.u.
+-0.2761236575962E-003 -0.1035443905869E-004 -0.2996313462345E-003
+-0.6426009786142E-004 -0.1924204180412E-003  0.3960796605587E-003
+ 0.1326168774384E-002  0.4262118358249E-002 -0.1089749383705E-002
+ 0.1459475064204E-002 -0.3093035147119E-002  0.2110346217480E-002
+ 0.9910299219341E-003  0.4285996560761E-002 -0.3613927435657E-003
+ 0.2762031219599E-003 -0.3040636215722E-002 -0.1807570898474E-002
+! 0 Step
+          25
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9851510900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1401984180000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1566390360000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3104743149000E-002  0.0000000000000E+000    -0.1003587388000E-001  0.0000000000000E+000     0.2422087329000E-001  0.0000000000000E+000
+-0.1003587388000E-001  0.0000000000000E+000     0.4400711757000E-001  0.0000000000000E+000     0.1491954055000E-001  0.0000000000000E+000
+ 0.2422087329000E-001  0.0000000000000E+000     0.1491954055000E-001  0.0000000000000E+000     0.9268179476000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4285824655000E-001  0.0000000000000E+000     0.5505425003000E-001  0.0000000000000E+000     0.2364819518000E-001  0.0000000000000E+000
+ 0.5505425003000E-001  0.0000000000000E+000     0.9030649852000E-001  0.0000000000000E+000    -0.9138360213000E-001  0.0000000000000E+000
+ 0.2364819518000E-001  0.0000000000000E+000    -0.9138360213000E-001  0.0000000000000E+000     0.1284735791000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1638142933000E-001  0.0000000000000E+000    -0.1014812409000E+001  0.0000000000000E+000    -0.2045577072000E-001  0.0000000000000E+000
+-0.1014812409000E+001  0.0000000000000E+000    -0.7905360351000E-001  0.0000000000000E+000     0.1659150496000E+001  0.0000000000000E+000
+-0.2045577072000E-001  0.0000000000000E+000     0.1659150496000E+001  0.0000000000000E+000     0.2747446281000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+-0.2518785242675E-004 -0.1134565561077E-003
+-0.9895371340503E+000  0.1442678607603E+000
+-0.1933990760831E-003  0.1730253463259E-002
+! 6 Hopping Probabilities (diag)
+ 0.2384051021264E-007
+ 0.0000000000000E+000
+ 0.1192576077497E-005
+! 7 Ekin (a.u.)
+ 0.6962549651180E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.4522196126402E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.1914238722992E-001  0.2599761690070E-002 -0.1039127075225E-001
+-0.3028850977215E-001 -0.3738199675678E-001  0.2554254855128E+001
+ 0.1873342194639E+001  0.4502900398189E+000 -0.1055646170540E+001
+ 0.1841885534228E+001 -0.2365850823102E+000  0.3516554275948E+001
+-0.1523374269575E+001  0.5289977950911E+000  0.3814854111150E+001
+-0.1603289745690E+001 -0.3285527000356E+000 -0.1349787163200E+001
+! 12 Velocities in a.u.
+-0.2720163879672E-003 -0.7771560277669E-005 -0.3092035495191E-003
+-0.5821575937212E-004 -0.1964696340912E-003  0.3990322198546E-003
+ 0.1208925783230E-002  0.4336840036936E-002 -0.1052954936773E-002
+ 0.1395964332654E-002 -0.3178613240495E-002  0.2119611588609E-002
+ 0.9972958074790E-003  0.4393396254426E-002 -0.3476413578237E-003
+ 0.3298174965370E-003 -0.3119720067477E-002 -0.1788563132860E-002
+! 0 Step
+          26
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9879310900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1400060550000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1561650620000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.3706596325000E-002  0.0000000000000E+000    -0.1097205240000E-001  0.0000000000000E+000     0.2507819212000E-001  0.0000000000000E+000
+-0.1097205240000E-001  0.0000000000000E+000     0.4472284125000E-001  0.0000000000000E+000     0.1633744631000E-001  0.0000000000000E+000
+ 0.2507819212000E-001  0.0000000000000E+000     0.1633744631000E-001  0.0000000000000E+000     0.9499153796000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4394313443000E-001  0.0000000000000E+000     0.5510709826000E-001  0.0000000000000E+000     0.2383576916000E-001  0.0000000000000E+000
+ 0.5510709826000E-001  0.0000000000000E+000     0.9157451516000E-001  0.0000000000000E+000    -0.9184062005000E-001  0.0000000000000E+000
+ 0.2383576916000E-001  0.0000000000000E+000    -0.9184062005000E-001  0.0000000000000E+000     0.1291866031000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1705442243000E-001  0.0000000000000E+000    -0.1000986057000E+001  0.0000000000000E+000    -0.2136075865000E-001  0.0000000000000E+000
+-0.1000986057000E+001  0.0000000000000E+000    -0.8299045084000E-001  0.0000000000000E+000     0.1641337639000E+001  0.0000000000000E+000
+-0.2136075865000E-001  0.0000000000000E+000     0.1641337639000E+001  0.0000000000000E+000     0.3091995978000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.2745859467402E-004 -0.9454291606790E-004
+-0.9405941384352E+000 -0.3395279204535E+000
+-0.1097919774535E-002  0.1497615988337E-002
+! 6 Hopping Probabilities (diag)
+ 0.1935902319137E-007
+ 0.0000000000000E+000
+ 0.1511928587774E-005
+! 7 Ekin (a.u.)
+ 0.7154937344760E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.1705719717670E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2025809286111E-001  0.2573029916687E-002 -0.1168876722782E-001
+-0.3051615487355E-001 -0.3820268560402E-001  0.2555909897674E+001
+ 0.1878091603541E+001  0.4683700746966E+000 -0.1059920555361E+001
+ 0.1847517242623E+001 -0.2499001862661E+000  0.3525331891854E+001
+-0.1519237664778E+001  0.5473817211119E+000  0.3813446273371E+001
+-0.1601812479397E+001 -0.3416113074297E+000 -0.1357139685720E+001
+! 12 Velocities in a.u.
+-0.2675727230707E-003 -0.5133637892064E-005 -0.3182055074921E-003
+-0.5168300728238E-004 -0.2005962761141E-003  0.4012992387492E-003
+ 0.1085974192781E-002  0.4408127680157E-002 -0.1013736282498E-002
+ 0.1324777963864E-002 -0.3261613003071E-002  0.2124785747967E-002
+ 0.1004362230063E-002  0.4499742085510E-002 -0.3331024233878E-003
+ 0.3861947124034E-003 -0.3196627848951E-002 -0.1767303112595E-002
+! 0 Step
+          27
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9908030100000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000    -0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1398162730000E+001  0.0000000000000E+000    -0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000    -0.0000000000000E+000  0.0000000000000E+000     0.1556808660000E+001 -0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.4253866137000E-002  0.0000000000000E+000    -0.1188102889000E-001  0.0000000000000E+000     0.2591496879000E-001 -0.0000000000000E+000
+-0.1188102889000E-001  0.0000000000000E+000     0.4538620025000E-001  0.0000000000000E+000     0.1771889576000E-001 -0.0000000000000E+000
+ 0.2591496879000E-001 -0.0000000000000E+000     0.1771889576000E-001  0.0000000000000E+000     0.9716401261000E-001 -0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4505255366000E-001  0.0000000000000E+000     0.5517118458000E-001  0.0000000000000E+000     0.2398545087000E-001 -0.0000000000000E+000
+ 0.5517118458000E-001  0.0000000000000E+000     0.9276104842000E-001  0.0000000000000E+000    -0.9235475957000E-001  0.0000000000000E+000
+ 0.2398545087000E-001 -0.0000000000000E+000    -0.9235475957000E-001  0.0000000000000E+000     0.1296790289000E+000 -0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1772430961000E-001  0.0000000000000E+000    -0.9870684671000E+000  0.0000000000000E+000    -0.2223533245000E-001  0.0000000000000E+000
+-0.9870684671000E+000  0.0000000000000E+000    -0.8690889941000E-001  0.0000000000000E+000     0.1623917417000E+001 -0.0000000000000E+000
+-0.2223533245000E-001  0.0000000000000E+000     0.1623917417000E+001  0.0000000000000E+000     0.3452506016000E-001 -0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.5769084367411E-004 -0.5646336563432E-004
+-0.6633532372069E+000 -0.7483037881194E+000
+-0.1792272765759E-002  0.8394136044366E-003
+! 6 Hopping Probabilities (diag)
+ 0.1366260642643E-007
+ 0.0000000000000E+000
+ 0.1712423437668E-005
+! 7 Ekin (a.u.)
+ 0.7344740191815E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2007715792335E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2135475202199E-001  0.2557315361471E-002 -0.1302228131767E-001
+-0.3071583907667E-001 -0.3904058188311E-001  0.2557572907494E+001
+ 0.1882321327645E+001  0.4867376506464E+000 -0.1064028020655E+001
+ 0.1852839162426E+001 -0.2635529947735E+000  0.3534122588314E+001
+-0.1515069926700E+001  0.5662028989938E+000  0.3812099928791E+001
+-0.1600096581698E+001 -0.3549832973895E+000 -0.1364399710915E+001
+! 12 Velocities in a.u.
+-0.2628112480712E-003 -0.2442617092252E-005 -0.3266195697813E-003
+-0.4471640268021E-004 -0.2047875278562E-003  0.4028932080248E-003
+ 0.9577096525218E-003  0.4475912639850E-002 -0.9723082931203E-003
+ 0.1246280433171E-002 -0.3341941280902E-002  0.2126012507735E-002
+ 0.1012487314991E-002  0.4604817225095E-002 -0.3180129275002E-003
+ 0.4451874593568E-003 -0.3271296677014E-002 -0.1743841675935E-002
+! 0 Step
+          28
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9937575900000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1396286730000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1551865060000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.4737692827000E-002  0.0000000000000E+000    -0.1275906555000E-001  0.0000000000000E+000     0.2673334827000E-001  0.0000000000000E+000
+-0.1275906555000E-001  0.0000000000000E+000     0.4600642394000E-001  0.0000000000000E+000     0.1905951302000E-001  0.0000000000000E+000
+ 0.2673334827000E-001  0.0000000000000E+000     0.1905951302000E-001  0.0000000000000E+000     0.9920845918000E-001  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4618745576000E-001  0.0000000000000E+000     0.5524919088000E-001  0.0000000000000E+000     0.2409711817000E-001  0.0000000000000E+000
+ 0.5524919088000E-001  0.0000000000000E+000     0.9386858931000E-001  0.0000000000000E+000    -0.9293224603000E-001  0.0000000000000E+000
+ 0.2409711817000E-001  0.0000000000000E+000    -0.9293224603000E-001  0.0000000000000E+000     0.1299519726000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1839393254000E-001  0.0000000000000E+000    -0.9730826276000E+000  0.0000000000000E+000    -0.2307968507000E-001  0.0000000000000E+000
+-0.9730826276000E+000  0.0000000000000E+000    -0.9081900257000E-001  0.0000000000000E+000     0.1606933379000E+001  0.0000000000000E+000
+-0.2307968507000E-001  0.0000000000000E+000     0.1606933379000E+001  0.0000000000000E+000     0.3828361452000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.6087049061245E-004 -0.1471154981778E-004
+-0.2166713705928E+000 -0.9762423801401E+000
+-0.2077475282290E-002 -0.1120649259174E-003
+! 6 Hopping Probabilities (diag)
+ 0.8177040121076E-008
+ 0.0000000000000E+000
+ 0.1782598045153E-005
+! 7 Ekin (a.u.)
+ 0.7532360067601E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.7401973389552E+000
+! 10 Runtime (sec)
+           3
+! 11 Geometry in a.u.
+-0.2243108846963E-001  0.2552833687440E-002 -0.1438934757208E-001
+-0.3088588237709E-001 -0.3989592515133E-001  0.2559241129416E+001
+ 0.1886010210086E+001  0.5053781501953E+000 -0.1067959867478E+001
+ 0.1857821831670E+001 -0.2775322750014E+000  0.3542910347406E+001
+-0.1510866141469E+001  0.5854556151389E+000  0.3810816855110E+001
+-0.1598131547164E+001 -0.3686592871699E+000 -0.1371558247831E+001
+! 12 Velocities in a.u.
+-0.2577498036641E-003  0.2997244851370E-006 -0.3344296271110E-003
+-0.3737104140948E-004 -0.2090295797614E-003  0.4038280897692E-003
+ 0.8245175051340E-003  0.4540131011699E-002 -0.9288765191941E-003
+ 0.1160844183971E-002 -0.3419508824418E-002  0.2123438582857E-002
+ 0.1021931328068E-002  0.4708393390484E-002 -0.3026169811522E-003
+ 0.5066461284385E-003 -0.3343666876219E-002 -0.1718233930863E-002
+! 0 Step
+          29
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9967857600000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1394428800000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1546820970000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.5149532410000E-002  0.0000000000000E+000    -0.1360286997000E-001  0.0000000000000E+000     0.2753628035000E-001  0.0000000000000E+000
+-0.1360286997000E-001  0.0000000000000E+000     0.4659409048000E-001  0.0000000000000E+000     0.2035552692000E-001  0.0000000000000E+000
+ 0.2753628035000E-001  0.0000000000000E+000     0.2035552692000E-001  0.0000000000000E+000     0.1011370491000E+000  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4734859735000E-001  0.0000000000000E+000     0.5534424244000E-001  0.0000000000000E+000     0.2417089660000E-001  0.0000000000000E+000
+ 0.5534424244000E-001  0.0000000000000E+000     0.9490052789000E-001  0.0000000000000E+000    -0.9358035555000E-001  0.0000000000000E+000
+ 0.2417089660000E-001  0.0000000000000E+000    -0.9358035555000E-001  0.0000000000000E+000     0.1300080936000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1906564357000E-001  0.0000000000000E+000    -0.9590496414000E+000  0.0000000000000E+000    -0.2389450606000E-001  0.0000000000000E+000
+-0.9590496414000E+000  0.0000000000000E+000    -0.9473196726000E-001  0.0000000000000E+000     0.1590427408000E+001  0.0000000000000E+000
+-0.2389450606000E-001  0.0000000000000E+000     0.1590427408000E+001  0.0000000000000E+000     0.4218825726000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.4148889859907E-004  0.1457304890972E-004
+ 0.2918899810927E+000 -0.9564494757578E+000
+-0.1835069307168E-002 -0.1126875046905E-002
+! 6 Hopping Probabilities (diag)
+ 0.3877492752754E-008
+ 0.0000000000000E+000
+ 0.1769451622982E-005
+! 7 Ekin (a.u.)
+ 0.7718169229085E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2825640041123E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2348589821749E-001  0.2559793565865E-002 -0.1578743736181E-001
+-0.3102483311503E-001 -0.4076889588110E-001  0.2560911869095E+001
+ 0.1889138664920E+001  0.5242767012881E+000 -0.1071708226932E+001
+ 0.1862437341091E+001 -0.2918264332709E+000  0.3551679761948E+001
+-0.1506620317696E+001  0.6051331892147E+000  0.3809597808444E+001
+-0.1595907492303E+001 -0.3826296538211E+000 -0.1378606541154E+001
+! 12 Velocities in a.u.
+-0.2524054825936E-003  0.3091784391555E-005 -0.3416212620235E-003
+-0.2970209540040E-004 -0.2133076777752E-003  0.4041193542109E-003
+ 0.6867720804159E-003  0.4600723497094E-002 -0.8836368149973E-003
+ 0.1068846725744E-002 -0.3494230385009E-002  0.2117212078055E-002
+ 0.1032954101165E-002  0.4810231536429E-002 -0.2871637727571E-003
+ 0.5704194916129E-003 -0.3413681945255E-002 -0.1690538806984E-002
+! 0 Step
+          30
+! 1 Hamiltonian (MCH) in a.u.
+ 0.9998787700000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1392585630000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1541678360000E+001  0.0000000000000E+000
+! 2 U matrix
+ 0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000
+ 0.0000000000000E+000  0.0000000000000E+000     0.0000000000000E+000  0.0000000000000E+000     0.1000000000000E+001  0.0000000000000E+000
+! 3 Dipole moments X (MCH) in a.u.
+-0.5481148070000E-002  0.0000000000000E+000    -0.1440897374000E-001  0.0000000000000E+000     0.2832716090000E-001  0.0000000000000E+000
+-0.1440897374000E-001  0.0000000000000E+000     0.4716044820000E-001  0.0000000000000E+000     0.2160269022000E-001  0.0000000000000E+000
+ 0.2832716090000E-001  0.0000000000000E+000     0.2160269022000E-001  0.0000000000000E+000     0.1029634306000E+000  0.0000000000000E+000
+! 3 Dipole moments Y (MCH) in a.u.
+ 0.4853644562000E-001  0.0000000000000E+000     0.5545842014000E-001  0.0000000000000E+000     0.2420698255000E-001  0.0000000000000E+000
+ 0.5545842014000E-001  0.0000000000000E+000     0.9586075278000E-001  0.0000000000000E+000    -0.9430498325000E-001  0.0000000000000E+000
+ 0.2420698255000E-001  0.0000000000000E+000    -0.9430498325000E-001  0.0000000000000E+000     0.1298509646000E+000  0.0000000000000E+000
+! 3 Dipole moments Z (MCH) in a.u.
+-0.1974130705000E-001  0.0000000000000E+000    -0.9449878274000E+000  0.0000000000000E+000    -0.2468119256000E-001  0.0000000000000E+000
+-0.9449878274000E+000  0.0000000000000E+000    -0.9866097469000E-001  0.0000000000000E+000     0.1574437694000E+001  0.0000000000000E+000
+-0.2468119256000E-001  0.0000000000000E+000     0.1574437694000E+001  0.0000000000000E+000     0.4623201116000E-001  0.0000000000000E+000
+! 5 Coefficients (diag)
+ 0.1345542028408E-004  0.2147410304375E-004
+ 0.7300928553300E+000 -0.6833443936501E+000
+-0.1074776524622E-002 -0.1925221113133E-002
+! 6 Hopping Probabilities (diag)
+ 0.1163460816726E-008
+ 0.0000000000000E+000
+ 0.1742692603770E-005
+! 7 Ekin (a.u.)
+ 0.7902502063246E-001
+! 8 states (diag, MCH)
+           2            2
+! 9 Random number
+ 0.2954202143812E+000
+! 10 Runtime (sec)
+           2
+! 11 Geometry in a.u.
+-0.2451804635012E-001  0.2578397410282E-002 -0.1721396602964E-001
+-0.3113146746275E-001 -0.4165961163914E-001  0.2562582499272E+001
+ 0.1891688630343E+001  0.5434181961544E+000 -0.1075266019450E+001
+ 0.1866659350073E+001 -0.3064235318921E+000  0.3560416038589E+001
+-0.1502325393148E+001  0.6252279311313E+000  0.3808442506137E+001
+-0.1593415162080E+001 -0.3968845474294E+000 -0.1385536087176E+001
+! 12 Velocities in a.u.
+-0.2467946362259E-003  0.5932136148957E-005 -0.3481818608600E-003
+-0.2176436922226E-004 -0.2176061946942E-003  0.4037839576069E-003
+ 0.5448363428426E-003  0.4657635426000E-002 -0.8367752535233E-003
+ 0.9706680942849E-003 -0.3566024884303E-002  0.2107481256000E-002
+ 0.1045812200923E-002  0.4910082899771E-002 -0.2719052280322E-003
+ 0.6363552235438E-003 -0.3481288614907E-002 -0.1660818652205E-002
diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.lis b/tests/RESULTS/PYSCF_tsh_ddr/output.lis
new file mode 100644
index 0000000..0b9f11f
--- /dev/null
+++ b/tests/RESULTS/PYSCF_tsh_ddr/output.lis
@@ -0,0 +1,36 @@
+#===============================================================================================================================================================================
+#     Step |         Time |         State |                                     Energy |      Angular |     Gradient |      Density |           Expectation Value |    Runtime |
+#          |              |  diag |   MCH |          kin |          pot |          tot |     Momentum |          RMS |        Total |           DM |            S |            |
+#          |         [fs] |       |       |         [eV] |         [eV] |         [eV] |       [hbar] |     [eV/Ang] |              |      [Debye] |              |      [sec] |
+#===============================================================================================================================================================================
+         0        0.00000       2       2       0.351126      39.693726      40.044853       0.001117       2.631041       1.000000       0.150612       0.000000            3
+         1        0.10000       2       2       0.400313      39.644542      40.044855       0.001116       2.570809       1.000000       0.145138       0.000000            2
+         2        0.20000       2       2       0.453712      39.591104      40.044816       0.001116       2.505278       1.000000       0.141426       0.000000            2
+         3        0.30000       2       2       0.510838      39.533945      40.044783       0.001116       2.435442       1.000000       0.139604       0.000000            3
+         4        0.40000       2       2       0.571180      39.473571      40.044751       0.001116       2.362259       1.000000       0.139763       0.000000            2
+         5        0.50000       2       2       0.634217      39.410500      40.044717       0.001116       2.286746       1.000000       0.141866       0.000000            2
+         6        0.60000       2       2       0.699427      39.345303      40.044730       0.001116       2.210051       1.000000       0.145766       0.000000            2
+         7        0.70000       2       2       0.766300      39.278405      40.044706       0.001116       2.133107       1.000000       0.151256       0.000000            3
+         8        0.80000       2       2       0.834346      39.210337      40.044683       0.001116       2.057056       1.000000       0.158082       0.000000            2
+         9        0.90000       2       2       0.903103      39.141560      40.044663       0.001115       1.982959       1.000000       0.165989       0.000000            2
+        10        1.00000       2       2       0.972146      39.072500      40.044646       0.001115       1.911836       1.000000       0.174739       0.000000            2
+        11        1.10000       2       2       1.041094      39.003538      40.044632       0.001114       1.844632       1.000000       0.184126       0.000000            3
+        12        1.20000       2       2       1.109611      38.935011      40.044622       0.001114       1.782210       1.000000       0.193974       0.000000            2
+        13        1.30000       2       2       1.177410      38.867115      40.044525       0.001113       1.725195       1.000000       0.204149       0.000000            2
+        14        1.40000       2       2       1.244256      38.800258      40.044514       0.001113       1.674399       1.000000       0.214514       0.000000            2
+        15        1.50000       2       2       1.309967      38.734539      40.044506       0.001114       1.630133       1.000000       0.224984       0.000000            3
+        16        1.60000       2       2       1.374407      38.670093      40.044501       0.001114       1.592629       1.000000       0.235484       0.000000            2
+        17        1.70000       2       2       1.437489      38.607010      40.044499       0.001114       1.561925       1.000000       0.245955       0.000000            2
+        18        1.80000       2       2       1.499167      38.545331      40.044498       0.001114       1.537858       1.000000       0.256348       0.000000            3
+        19        1.90000       2       2       1.559435      38.485066      40.044501       0.001114       1.520096       1.000000       0.266628       0.000000            2
+        20        2.00000       2       2       1.618319      38.426185      40.044504       0.001114       1.508153       1.000000       0.276766       0.000000            2
+        21        2.10000       2       2       1.675876      38.368634      40.044509       0.001114       1.501430       1.000000       0.286744       0.000000            2
+        22        2.20000       2       2       1.732182      38.312333      40.044515       0.001114       1.499255       1.000000       0.296549       0.000000            3
+        23        2.30000       2       2       1.787333      38.257189      40.044522       0.001114       1.500917       1.000000       0.306178       0.000000            2
+        24        2.40000       2       2       1.841437      38.203092      40.044529       0.001114       1.505712       1.000000       0.315632       0.000000            2
+        25        2.50000       2       2       1.894606      38.149930      40.044536       0.001114       1.512962       1.000000       0.324920       0.000000            3
+        26        2.60000       2       2       1.946957      38.097585      40.044543       0.001114       1.522042       1.000000       0.334058       0.000000            2
+        27        2.70000       2       2       1.998605      38.045943      40.044548       0.001114       1.532390       1.000000       0.343067       0.000000            2
+        28        2.80000       2       2       2.049659      37.994894      40.044554       0.001114       1.543524       1.000000       0.351975       0.000000            3
+        29        2.90000       2       2       2.100221      37.944337      40.044558       0.001114       1.555032       1.000000       0.360814       0.000000            2
+        30        3.00000       2       2       2.150380      37.894182      40.044562       0.001114       1.566583       1.000000       0.369624       0.000000            2
diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.log b/tests/RESULTS/PYSCF_tsh_ddr/output.log
new file mode 100644
index 0000000..e7a4390
--- /dev/null
+++ b/tests/RESULTS/PYSCF_tsh_ddr/output.log
@@ -0,0 +1,310 @@
+
+                                ,._gz,                                        ,._\
+                               .g@@@p                                       ._Q@$+
+                            ,.Q@@@@@f                                    ._Q@@@+  
+                           .g@@@@@@@I                                 ._g@@@@F!   
+                       ,,_zQ@@@@@@@@Q_,                            ,_zQ@@@@$+     
+                .__ggQ@@@@@@@@@@@@@@@@@L_.              ,         _Q@@@@@@v       
+       , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L,    .zQ@@@@@@F`        
+   .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+          
+  G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D            
+    =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L,           
+        =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B*   <V@$@@@Q_,         
+                   @@@@@@@@@@P^^^^^^--`     -q@@$=`     =4V`       =X@@@@_        
+                   1@@@@@@@$!                  ^`                       -`        
+                   -q@@@@@@]                                                      
+                    ($@@@@$`                                                      
+                     4@@@@p                                                       
+                      d@@@p                                                       
+                       d@@b                                                       
+                        =4!                                                       
+
+
+ EXECUTION INFORMATION:
+ Start date: Fri Jul 26 14:07:50 2024
+ Run host: Matthews-iMac.local
+ Run directory: /Users/mhennefarth/Developer/sharc_test/scratch/TRAJ
+
+ BUILD INFORMATION:
+ Build date: Thu Feb  1 12:28:36 CST 2024
+ Build host: Matthews-iMac.local
+ Build directory: /Users/mhennefarth/Developer/sharc/source
+ Compiler: /opt/homebrew/bin/gfortran
+ PYSHARC activated: false
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Program SHARC started    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+
+ Version: 3.0 (January 26, 2023)
+ 
+ Print level:            1
+
+ =============================================================
+                          Input File
+ =============================================================
+ printlevel 1
+ geomfile "geom"
+ veloc external
+ velocfile "veloc"
+ nstates 3
+ actstates 3
+ state 2 mch
+ coeff auto
+ rngseed -15157
+ ezero -78.0559336700
+ tmax 3.000000
+ stepsize 0.100000
+ nsubsteps 200
+ integrator fvv
+ method tsh
+ surf diagonal
+ coupling nacdr
+ nogradcorrect 
+ ekincorrect parallel_vel
+ reflect_frustrated none
+ decoherence_scheme edc
+ decoherence_param 0.1
+ hopping_procedure sharc
+ grad_select 
+ eselect 0.001000
+ select_directly 
+ nospinorbit 
+ output_format ascii
+ output_dat_steps 1
+ nophases_from_interface 
+
+ =============================================================
+                             Restart
+ =============================================================
+ NO RESTART requested. Setting up the initial data from input files...
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Initializing Dynamics    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                                    Fri Jul 26 14:07:50 2024
+
+ =============================================================
+                  Number of States and Atoms
+ =============================================================
+
+ =============================================================
+                           Allocation
+ =============================================================
+
+ =============================================================
+                        Simulation Time
+ =============================================================
+Using fixed stepsize Velocity-Verlet integrator
+Found nsteps=     30 and stepsize=     0.100 fs.
+
+
+ Warning! Requested writing overlaps but no overlap calculated. Writing of overlap disabled.
+ =============================================================
+                        Dynamics options
+ =============================================================
+
+
+ =============================================================
+                             Geometry
+ =============================================================
+
+ =============================================================
+                Initial State and Coefficients
+ =============================================================
+
+ =============================================================
+                        Laser Field
+ =============================================================
+
+ =============================================================
+                        Thermostat
+ =============================================================
+
+ =============================================================
+                      Finalizing Input
+ =============================================================
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      1  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:53 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      2  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:55 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      3  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:07:57 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      4  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:00 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      5  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:02 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      6  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:04 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      7  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:06 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      8  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:09 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep      9  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     0.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:11 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     10  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:13 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     11  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:15 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     12  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:18 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     13  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:20 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     14  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:22 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     15  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:24 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     16  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:27 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     17  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:29 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     18  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:31 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     19  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     1.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:34 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     20  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:36 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     21  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.10000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:38 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     22  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.20000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:40 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     23  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.30000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:43 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     24  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.40000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:45 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     25  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.50000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:47 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     26  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.60000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:50 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     27  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.70000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:52 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     28  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.80000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:54 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     29  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     2.90000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:57 2024
+
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Entering timestep     30  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<  Trajectory time in fs     3.00000  >>>>>>>>>>>>>>>>>>>>>>>>>>>>
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+                                                        Start time: Fri Jul 26 14:08:59 2024
+
+Total wallclock time:    0 days    0 h    1 min   11 sec
+ ------------------------------------------------------------------------------------------
+ SHARC fun fact #7: SHARC is a rather sophisticated random number generator.
+ ------------------------------------------------------------------------------------------
diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.xyz b/tests/RESULTS/PYSCF_tsh_ddr/output.xyz
new file mode 100644
index 0000000..e8aa172
--- /dev/null
+++ b/tests/RESULTS/PYSCF_tsh_ddr/output.xyz
@@ -0,0 +1,248 @@
+           6
+  t=         0.00000    2    2
+C       0.005019373      0.003213042      0.002542141
+C      -0.012651225     -0.011141069      1.335790852
+H       0.889680133      0.066533038     -0.496955701
+H       0.903482207     -0.019334209      1.775644606
+H      -0.853813407      0.112995199      2.037204937
+H      -0.848477803     -0.065796365     -0.616050593
+           6
+  t=         0.10000    2    2
+C       0.004524927      0.003099156      0.002629078
+C      -0.012626301     -0.011434678      1.336035243
+H       0.892976870      0.070529799     -0.498523418
+H       0.904255449     -0.020767491      1.776975155
+H      -0.852402458      0.117011780      2.036969185
+H      -0.848368248     -0.067524378     -0.619522674
+           6
+  t=         0.20000    2    2
+C       0.004010374      0.002987791      0.002678473
+C      -0.012626252     -0.011730405      1.336325070
+H       0.896523705      0.074772640     -0.500260861
+H       0.905322553     -0.022432293      1.778533478
+H      -0.850928063      0.121226703      2.036653007
+H      -0.848330490     -0.069470074     -0.623066387
+           6
+  t=         0.30000    2    2
+C       0.003477079      0.002878985      0.002690520
+C      -0.012650184     -0.012028506      1.336658751
+H       0.900297481      0.079263919     -0.502155936
+H       0.906674951     -0.024331000      1.780316287
+H      -0.849392682      0.125644170      2.036260465
+H      -0.848357285     -0.071635062     -0.626678037
+           6
+  t=         0.40000    2    2
+C       0.002926470      0.002772795      0.002665467
+C      -0.012697028     -0.012329239      1.337034649
+H       0.904274088      0.084005412     -0.504196121
+H       0.908302169     -0.026465701      1.782319340
+H      -0.847798980      0.130268249      2.035795960
+H      -0.848441064     -0.074020686     -0.630353797
+           6
+  t=         0.50000    2    2
+C       0.002360010      0.002669300      0.002603618
+C      -0.012765554     -0.012632875      1.337451089
+H       0.908428694      0.088998280     -0.506368574
+H       0.910191928     -0.028838127      1.784537483
+H      -0.846149806      0.135102839      2.035264197
+H      -0.848573967     -0.076627988     -0.634089708
+           6
+  t=         0.60000    2    2
+C       0.001779192      0.002568593      0.002505328
+C      -0.012854383     -0.012939692      1.337906362
+H       0.912735957      0.094243048     -0.508660245
+H       0.912330281     -0.031449619      1.786964703
+H      -0.844448163      0.140151644      2.034670144
+H      -0.848747881     -0.079457668     -0.637881682
+           6
+  t=         0.70000    2    2
+C       0.001185518      0.002470786      0.002370999
+C      -0.012962001     -0.013249978      1.338398742
+H       0.917170227      0.099739599     -0.511057968
+H       0.914701749     -0.034301099      1.789594184
+H      -0.842697178      0.145418153      2.034018990
+H      -0.848954471     -0.082510072     -0.641725487
+           6
+  t=         0.80000    2    2
+C       0.000580494      0.002376002      0.002201080
+C      -0.013086778     -0.013564027      1.338926491
+H       0.921705727      0.105487171     -0.513548570
+H       0.917289482     -0.037393049      1.792418380
+H      -0.840900072      0.150905621      2.033316111
+H      -0.849185220     -0.085785172     -0.645616763
+           6
+  t=         0.90000    2    2
+C      -0.000034388      0.002284376      0.001996065
+C      -0.013226981     -0.013882143      1.339487862
+H       0.926316729      0.111484375     -0.516118946
+H       0.920075423     -0.040725502      1.795429081
+H      -0.839060128      0.156617062      2.032567025
+H      -0.849431469     -0.089282564     -0.649551012
+           6
+  t=         1.00000    2    2
+C      -0.000657653      0.002196054      0.001756487
+C      -0.013380795     -0.014204634      1.340081111
+H       0.930977708      0.117729211     -0.518756145
+H       0.923040470     -0.044298042      1.798617492
+H      -0.837180659      0.162555242      2.031777355
+H      -0.849684453     -0.093001472     -0.653523607
+           6
+  t=         1.10000    2    2
+C      -0.001287855      0.002111187      0.001482920
+C      -0.013546337     -0.014531815      1.340704502
+H       0.935663476      0.124219100     -0.521447440
+H       0.926164651     -0.048109812      1.801974311
+H      -0.835264966      0.168722675      2.030952784
+H      -0.849935341     -0.096940756     -0.657529790
+           6
+  t=         1.20000    2    2
+C      -0.001923581      0.002029935      0.001175976
+C      -0.013721677     -0.014864007      1.341356306
+H       0.940349302      0.130950916     -0.524180391
+H       0.929427291     -0.052159521      1.805489805
+H      -0.833316307      0.175121625      2.030099016
+H      -0.850175274     -0.101098922     -0.661564686
+           6
+  t=         1.30000    2    2
+C      -0.002563457      0.001952459      0.000836304
+C      -0.013904855     -0.015201531      1.342034806
+H       0.945011021      0.137921020     -0.526942904
+H       0.932807177     -0.056445463      1.809153895
+H      -0.831337856      0.181754103      2.029221738
+H      -0.850395399     -0.105474143     -0.665623307
+           6
+  t=         1.40000    2    2
+C      -0.003206152      0.001878924      0.000464597
+C      -0.014093898     -0.015544712      1.342738299
+H       0.949625121      0.145125294     -0.529723277
+H       0.936282724     -0.060965526      1.812956235
+H      -0.829332664      0.188621865      2.028326587
+H      -0.850586912     -0.110064266     -0.669700576
+           6
+  t=         1.50000    2    2
+C      -0.003850382      0.001809495      0.000061584
+C      -0.014286835     -0.015893874      1.343465094
+H       0.954168817      0.152559190     -0.532510243
+H       0.939832117     -0.065717225      1.816886281
+H      -0.827303613      0.195726420      2.027419093
+H      -0.850741085     -0.114866846     -0.673791322
+           6
+  t=         1.60000    2    2
+C      -0.004494909      0.001744336     -0.000371965
+C      -0.014481715     -0.016249338      1.344213519
+H       0.958620111      0.160217764     -0.535293004
+H       0.943433463     -0.070697719      1.820933365
+H      -0.825253381      0.203069024      2.026504648
+H      -0.850849301     -0.119879159     -0.677890311
+           6
+  t=         1.70000    2    2
+C      -0.005138548      0.001683611     -0.000835238
+C      -0.014676621     -0.016611424      1.344981914
+H       0.962957842      0.168095706     -0.538061257
+H       0.947064918     -0.075903829      1.825086762
+H      -0.823184397      0.210650673      2.025588470
+H      -0.850903089     -0.125098222     -0.681992253
+           6
+  t=         1.80000    2    2
+C      -0.005780162      0.001627479     -0.001327378
+C      -0.014869684     -0.016980442      1.345768633
+H       0.967161727      0.176187378     -0.540805218
+H       0.950704818     -0.081332054      1.829335756
+H      -0.821098799      0.218472092      2.024675558
+H      -0.850894144     -0.130520808     -0.686091826
+           6
+  t=         1.90000    2    2
+C      -0.006418664      0.001576097     -0.001847481
+C      -0.015059097     -0.017356699      1.346572045
+H       0.971212383      0.184486844     -0.543515636
+H       0.954331783     -0.086978595      1.833669696
+H      -0.818998393      0.226533730      2.023770659
+H      -0.850814363     -0.136143464     -0.690183694
+           6
+  t=         2.00000    2    2
+C      -0.007053018      0.001529617     -0.002394598
+C      -0.015243124     -0.017740488      1.347390530
+H       0.975091349      0.192987892     -0.546183800
+H       0.957924824     -0.092839366      1.838078044
+H      -0.816884616      0.234835740      2.022878226
+H      -0.850655859     -0.141962529     -0.694262519
+           6
+  t=         2.10000    2    2
+C      -0.007682237      0.001488186     -0.002967732
+C      -0.015420112     -0.018132091      1.348222484
+H       0.978781097      0.201684065     -0.548801544
+H       0.961463425     -0.098910011      1.842550426
+H      -0.814758496      0.243377960      2.022002381
+H      -0.850410988     -0.147974142     -0.698322988
+           6
+  t=         2.20000    2    2
+C      -0.008305384      0.001451948     -0.003565838
+C      -0.015588500     -0.018531774      1.349066319
+H       0.982265035      0.210568676     -0.551361248
+H       0.964927627     -0.105185916      1.847076663
+H      -0.812620615      0.252159898      2.021146884
+H      -0.850072368     -0.154174257     -0.702359821
+           6
+  t=         2.30000    2    2
+C      -0.008921568      0.001421039     -0.004187822
+C      -0.015746827     -0.018939788      1.349920460
+H       0.985527502      0.219634829     -0.553855826
+H       0.968298088     -0.111662222      1.851646812
+H      -0.810471082      0.261180703      2.020315090
+H      -0.849632890     -0.160558655     -0.706367792
+           6
+  t=         2.40000    2    2
+C      -0.009529945      0.001395592     -0.004832545
+C      -0.015893738     -0.019356361      1.350783353
+H       0.988553764      0.228875436     -0.556278723
+H       0.971556144     -0.118333835      1.856251187
+H      -0.808309501      0.270439143      2.019509927
+H      -0.849085738     -0.167122950     -0.710341746
+           6
+  t=         2.50000    2    2
+C      -0.010129715      0.001375735     -0.005498824
+C      -0.016027989     -0.019781701      1.351653460
+H       0.991329998      0.238283227     -0.558623896
+H       0.974683850     -0.125195434      1.860880384
+H      -0.806134947      0.279933578      2.018733859
+H      -0.848424396     -0.173862601     -0.714276606
+           6
+  t=         2.60000    2    2
+C      -0.010720121      0.001361589     -0.006185429
+C      -0.016148454     -0.020215991      1.352529271
+H       0.993843277      0.247850770     -0.560885803
+H       0.977664022     -0.132241484      1.865525298
+H      -0.803945950      0.289661933      2.017988863
+H      -0.847642660     -0.180772919     -0.718167394
+           6
+  t=         2.70000    2    2
+C      -0.011300448      0.001353273     -0.006891095
+C      -0.016254122     -0.020659386      1.353409298
+H       0.996081550      0.257570472     -0.563059380
+H       0.980480260     -0.139466239      1.870177135
+H      -0.801740478      0.299621671      2.017276408
+H      -0.846734646     -0.187849071     -0.722009234
+           6
+  t=         2.80000    2    2
+C      -0.011870021      0.001350901     -0.007614515
+C      -0.016344105     -0.021112014      1.354292083
+H       0.998033623      0.267434600     -0.565140024
+H       0.983116975     -0.146863755      1.874827416
+H      -0.799515931      0.309809770      2.016597435
+H      -0.845694795     -0.195086093     -0.725797368
+           6
+  t=         2.90000    2    2
+C      -0.012428202      0.001354584     -0.008354352
+C      -0.016417635     -0.021573971      1.355176201
+H       0.999689130      0.277435283     -0.567123571
+H       0.985559398     -0.154427898      1.879467991
+H      -0.797269138      0.320222693      2.015952343
+H      -0.844517876     -0.202478893     -0.729527165
+           6
+  t=         3.00000    2    2
+C      -0.012974391      0.001364429     -0.009109239
+C      -0.016474063     -0.022045317      1.356060260
+H       1.001038513      0.287564525     -0.569006273
+H       0.987793589     -0.162152350      1.884091029
+H      -0.794996362      0.330856373      2.015340984
+H      -0.843198991     -0.210022258     -0.733194122
diff --git a/wfoverlap/source/Makefile b/wfoverlap/source/Makefile
index e94c98c..6fa7215 100644
--- a/wfoverlap/source/Makefile
+++ b/wfoverlap/source/Makefile
@@ -32,27 +32,27 @@
 # **** ifort ****
 
 #STATIC = -static-intel -qopenmp-link=static
-#PROFILE = # -pg
-#OMP = -openmp
-#FC = ifort
-#DEBUG = #-g #-warn all # -traceback -check bounds
-#OPT = -O3 -ipo
-#FCFLAGS = $(OPT) $(OMP) $(PROFILE) $(DEBUG) -fpp -i8 -DEXTBLAS
-#LINKFLAGS = $(STATIC) $(PROFILE)
+PROFILE = # -pg
+OMP = -qopenmp
+FC = ifx
+DEBUG = #-g #-warn all # -traceback -check bounds
+OPT = -O3 -ipo
+FCFLAGS = $(OPT) $(OMP) $(PROFILE) $(DEBUG) -fpp -i8 -DEXTBLAS   -I"${MKLROOT}/include" -z muldefs
+LINKFLAGS = $(STATIC) $(PROFILE)
 
 # openmp (multithreaded) compilation
 #LALIB =  -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a -Wl,--end-group -lpthread -lm -ldl
-#LALIB  = -Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -lm
-
+#LALIB  = -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -lm
+LALIB  =  -Wl,--start-group ${MKLROOT}/lib/libmkl_intel_ilp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl
 
 
 
 # **** gfortran ****
 
-FC = gfortran
-FCFLAGS = -O0 -cpp -g3 -fdefault-integer-8 -Wall -fbacktrace -DEXTBLAS
-LINKFLAGS = 
-LALIB = -lblas -llapack -fopenmp
+#FC = gfortran
+#FCFLAGS = -O0 -cpp -g3 -fdefault-integer-8 -Wall -fbacktrace -DEXTBLAS
+#LINKFLAGS = 
+#LALIB = -lblas -llapack -fopenmp
 
 ############## Main objects and libraries #######
 
@@ -66,7 +66,7 @@ DUMMYOBS=read_dalton_dummy.o read_molcas_dummy.o
 #OPTOBS = $(DUMMYOBS)
 
 # activate direct reading of Dalton and Seward files
-#LIBS = $(COLUMBUS)/libmolcas_col.a $(COLUMBUS)/colib.a $(COLUMBUS)/blaswrapper.a  $(LALIB)
+LIBS = $(COLUMBUS)/libmolcas_col.a $(COLUMBUS)/colib.a $(COLUMBUS)/blaswrapper.a  $(LALIB)
 OPTOBS = read_dalton.o read_molcas.o
 
 ############## Compilation routines #############