├── .gitignore ├── 1_first_look ├── printo.awk ├── printprint.awk └── smallerfile ├── 2_regular_expressions ├── regex_plus.sh ├── regex_posixclass.sh └── regex_star.sh ├── 3_basics ├── add.awk ├── add_script.awk ├── arith_example.awk ├── arith_incr_example.awk ├── arith_incr_example_end.awk ├── change_avail.awk ├── change_avail_message.awk ├── change_avail_message2.awk ├── change_avail_tabs.awk ├── chapter.log ├── chunk_2.awk ├── cond_regex_example.awk ├── ex_extract_states.awk ├── ex_headingpart.awk ├── ex_longer.awk ├── ex_longest_line.awk ├── ex_unique.awk ├── exscript.awk ├── exscript.awk.in ├── exscript.awk.out ├── input.data ├── vars_conversion.awk ├── vars_global.awk └── vars_rule_global.awk ├── 4_parsing_input ├── ex_csv_swap.awk ├── ex_each_char_field.awk └── passwd_summary.awk ├── 5_printing_output ├── fax_list.awk ├── fold_folders.awk ├── format_telephone.awk ├── format_vars.awk └── split_telephone.awk ├── 6_patterns_actions_variables ├── ex_break.awk ├── ex_exit.awk ├── ex_fibonacci.awk ├── ex_for_complicated.awk ├── ex_for_continue.awk ├── ex_for_fields.awk ├── ex_golden_ration.awk ├── ex_line_count.awk ├── ex_line_nr.awk ├── ex_next.awk ├── ex_vowel.awk └── pg_filter.awk ├── 7_arrays ├── ex_delete.awk ├── ex_empty.awk ├── ex_for_each.awk ├── ex_multidim.awk ├── ex_sort.awk ├── ex_sortgen.awk ├── ex_stringindices.awk ├── unsorted.in └── values.mat ├── 8_functions ├── ex_abs.awk ├── ex_asort.awk ├── ex_asorti.awk ├── ex_blance_change.awk ├── ex_length.awk ├── ex_random.awk ├── ex_rev.awk ├── ex_rolldice.awk ├── ex_split.awk └── matrix.data ├── 9_practical_programs ├── anagrams.awk ├── caesar.awk ├── cut.awk ├── sparsify_mtx.awk ├── tac.awk ├── tee.awk └── word_usage.awk ├── CITATION ├── LICENCE ├── LICENCE_cc0_filelist ├── LICENSE ├── README.md ├── awk_course.pdf ├── files_for_home ├── .bashrc ├── .profile ├── README.md └── install.sh └── resources ├── chem_output └── qchem.out ├── data ├── awk.csv ├── money.csv ├── telephonelist └── values.csv ├── digitfile ├── gutenberg └── download.sh ├── integers ├── matrices ├── 3.mtx ├── bcsstm01.mtx └── lund_b.mtx └── testfile /.gitignore: -------------------------------------------------------------------------------- 1 | # Temporary files 2 | *~ 3 | .*.swp 4 | *.bak 5 | -------------------------------------------------------------------------------- /1_first_look/printo.awk: -------------------------------------------------------------------------------- 1 | /some/ { print } 2 | -------------------------------------------------------------------------------- /1_first_look/printprint.awk: -------------------------------------------------------------------------------- 1 | {print} 2 | {print} 3 | -------------------------------------------------------------------------------- /1_first_look/smallerfile: -------------------------------------------------------------------------------- 1 | words 2 | any data 3 | more words 4 | somer morer things 5 | more other thing 6 | even more data 7 | -------------------------------------------------------------------------------- /2_regular_expressions/regex_plus.sh: -------------------------------------------------------------------------------- 1 | echo "woo (rd" | awk '/wo+ \(/' # matches 2 | echo "oo (rd" | awk '/(wo)+ \(/' # no match 3 | echo "wo (rd" | awk '/(wo)+ \(/' # matches 4 | -------------------------------------------------------------------------------- /2_regular_expressions/regex_posixclass.sh: -------------------------------------------------------------------------------- 1 | # ^[[:space:]]*[0[:alpha:]]+ matches arbitrarily many spaces 2 | # followed by at least one 0 or letter 3 | 4 | echo " a" | awk '/^[[:space:]]*[0[:alpha:]]+/' # Match 5 | echo " 00" | awk '/^[[:space:]]*[0[:alpha:]]+/' # Match 6 | echo "1" | awk '/^[[:space:]]*[0[:alpha:]]+/' # No match 7 | echo " 1" | awk '/^[[:space:]]*[0[:alpha:]]+/' # No match 8 | -------------------------------------------------------------------------------- /2_regular_expressions/regex_star.sh: -------------------------------------------------------------------------------- 1 | echo "wo (rd" | awk '/wo* \(/' # match 2 | echo "woo (rd" | awk '/wo* \(/' # match 3 | echo "oo (rd" | awk '/wo* \(/' # no match 4 | echo "oo (rd" | awk '/(wo)* \(/' # match 5 | echo "wowo (rd" | awk '/(wo)* \(/' # match 6 | -------------------------------------------------------------------------------- /3_basics/add.awk: -------------------------------------------------------------------------------- 1 | { print $1+$2 } 2 | -------------------------------------------------------------------------------- /3_basics/add_script.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { print $1+$2 } 3 | -------------------------------------------------------------------------------- /3_basics/arith_example.awk: -------------------------------------------------------------------------------- 1 | { 2 | # calculate the square and print it 3 | e = $1 ^ 2 4 | print e 5 | 6 | # Assign a string variable: 7 | str="3.44444444444444444444" 8 | # convert to a number and print it 9 | print +str 10 | # print it without conversion 11 | print str 12 | 13 | # print sum 14 | print str+$2 15 | 16 | # print integer and normal division 17 | print int(5/3), 5/3 18 | 19 | # show that operator precedence makes sense 20 | print 5+3*2.5 21 | } 22 | -------------------------------------------------------------------------------- /3_basics/arith_incr_example.awk: -------------------------------------------------------------------------------- 1 | # Count number of lines with a as second character 2 | /^.a/ { acount+= 1 } 3 | 4 | # Count the number of lines containing 2 5 | /2/ { twocount++ } 6 | 7 | { 8 | print "So far found " acount " 'a's as second character" 9 | print "So far found " twocount " lines containing '2'" 10 | print "--" 11 | } 12 | -------------------------------------------------------------------------------- /3_basics/arith_incr_example_end.awk: -------------------------------------------------------------------------------- 1 | # Count number of lines with a as second character 2 | /^.a/ { acount+= 1 } 3 | 4 | # Count the number of lines containing 2 5 | /2/ { twocount++ } 6 | 7 | END { 8 | print "We found " acount " 'a's as second character" 9 | print "We found " twocount " lines containing '2'" 10 | } 11 | -------------------------------------------------------------------------------- /3_basics/change_avail.awk: -------------------------------------------------------------------------------- 1 | # Match lines starting with B 2 | # and change the second field 3 | /^B/ { $2 = "not_available" } 4 | # Print all records including the changed one 5 | { print } 6 | -------------------------------------------------------------------------------- /3_basics/change_avail_message.awk: -------------------------------------------------------------------------------- 1 | # Match lines starting with B 2 | # inform us about the unavailable phone and change the field. 3 | /^B/ { print $1 "'s phone has become unavailable" 4 | $2 = "not_available" } 5 | # Print all records separated by two tabs 6 | { print $1 "\t\t" $2 "\t\t" $3 } 7 | -------------------------------------------------------------------------------- /3_basics/change_avail_message2.awk: -------------------------------------------------------------------------------- 1 | # Match lines starting with B 2 | # inform us about the unavailable phone and change the field. 3 | /^B/ { 4 | print $1 "'s phone has become unavailable" 5 | $2 = "not_available" 6 | } 7 | 8 | # Print all records separated by two tabs 9 | { print $1 "\t\t" $2 "\t\t" $3 } 10 | -------------------------------------------------------------------------------- /3_basics/change_avail_tabs.awk: -------------------------------------------------------------------------------- 1 | # Match lines starting with B 2 | # and change the second field 3 | /^B/ { $2 = "not_available" } 4 | # Print all records separated by two tabs 5 | { print $1 "\t\t" $2 "\t\t" $3 } 6 | -------------------------------------------------------------------------------- /3_basics/chunk_2.awk: -------------------------------------------------------------------------------- 1 | # if 3rd column is larger than 2 print it 2 | # and increment counter c 3 | $3 >= 2 { print; c++ } 4 | 5 | # if we did some printing and the print count 6 | # is divisible by 2 add an extra empty line 7 | $3 >= 2 && c % 2 == 0 { print ""} 8 | -------------------------------------------------------------------------------- /3_basics/cond_regex_example.awk: -------------------------------------------------------------------------------- 1 | { 2 | var="Some words in a variable." 3 | 4 | # use a regex literal 5 | print "var matches /variable\\./ " (var ~ /variable\./) 6 | 7 | # Use a regex variable 8 | re="le\\.$" 9 | print "var matches re? " (var ~ re) 10 | # Note: In order to precisely match the "." at the end of 11 | # var we need to escape the ".", i.e. use "\.". 12 | # This however would be interpreted by awk when making the 13 | # string variable re in line 8 before we reach the regex 14 | # in line 9. So we need to escape the escape first ... 15 | # Since this is not necessary for the regex literals 16 | # (see line 5) Those are usually preferred. 17 | 18 | # use an expression to build the regex 19 | build="-9]" 20 | print "var does not match [0" build "? " (var !~ "[0" build) 21 | 22 | # does $0 match? 23 | print (var ~ $0) 24 | } 25 | -------------------------------------------------------------------------------- /3_basics/ex_extract_states.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | # We use the state variable inside_block to keep track whether 4 | # we are inside or outside an excited states block 5 | # It's default value is 0, i.e. outside 6 | 7 | # whenever we encounter the " Excited state ", we 8 | # change the flag to indicate that we are inside the table. 9 | # also we store the state number, which sits in the third field 10 | /^ *Excited state / { inside_block=1; state_number=$3 } 11 | 12 | # if we find the "Term symbol" line inside the block, we store 13 | # the term symbol which sits in $3 $4 and $5 14 | inside_block==1 && /^ *Term symbol/ { term_symbol=$3 " " $4 " " $5 } 15 | 16 | # if we find the "Excitation energy" line, we store the excitation energy 17 | # and print the table, since we do not care about the rest of the 18 | # block. Next we reset the inside_block flag for the next block to come. 19 | inside_block==1 && /^ *Excitation energy/ { 20 | excitation_energy=$3 21 | 22 | # print the data tab-separated (for analysis with e.g. cut) 23 | print state_number "\t" term_symbol "\t" excitation_energy 24 | 25 | inside_block=0 26 | } 27 | -------------------------------------------------------------------------------- /3_basics/ex_headingpart.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | # if line is empty, quit 3 | $0 == "" { exit } 4 | 5 | # as soon as we hit a line called heading set pr=1 6 | /heading/ { pr=1 } 7 | # print if pr equals 1 8 | pr == 1 9 | -------------------------------------------------------------------------------- /3_basics/ex_longer.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | length($0) > 80 3 | -------------------------------------------------------------------------------- /3_basics/ex_longest_line.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | length($0) > max { max = length($0) } 3 | END { print "The longest line has " max " characters." } 4 | -------------------------------------------------------------------------------- /3_basics/ex_unique.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | $0 != prev 3 | { prev = $0 } 4 | -------------------------------------------------------------------------------- /3_basics/exscript.awk: -------------------------------------------------------------------------------- 1 | { print a } 2 | { num = "false"; a = a + 1 } 3 | /[0-9]/ { num="true"; a = a - 1 } 4 | { print "num: " num } 5 | -------------------------------------------------------------------------------- /3_basics/exscript.awk.in: -------------------------------------------------------------------------------- 1 | 4 2 | 5 3 | word 4 | no more 5 | 3 little 6 | wild 5animals 7 | 11 8 | -------------------------------------------------------------------------------- /3_basics/exscript.awk.out: -------------------------------------------------------------------------------- 1 | 2 | num: true 3 | 0 4 | num: true 5 | 0 6 | num: false 7 | 1 8 | num: false 9 | 2 10 | num: true 11 | 2 12 | num: true 13 | 2 14 | num: true 15 | -------------------------------------------------------------------------------- /3_basics/input.data: -------------------------------------------------------------------------------- 1 | awk 2 | is 3 | a 4 | data-driven 5 | programming 6 | language 7 | -------------------------------------------------------------------------------- /3_basics/vars_conversion.awk: -------------------------------------------------------------------------------- 1 | { 2 | var1 = "1.23" 3 | var2 = 1.1 4 | 5 | print "With $1=" $1 ": " $1 + var1 6 | print var1 "+" var2 "=" var1+var2 7 | } 8 | -------------------------------------------------------------------------------- /3_basics/vars_global.awk: -------------------------------------------------------------------------------- 1 | # $0 is always defined to be the current record, 2 | # but A is undefined at this point 3 | { 4 | print "$0 is " $0 " but A is " A 5 | N = 15 6 | } 7 | 8 | # print N and define A 9 | { print N; A = $1 } 10 | 11 | # print A 12 | { print "String " A " has length " length(A) } 13 | -------------------------------------------------------------------------------- /3_basics/vars_rule_global.awk: -------------------------------------------------------------------------------- 1 | { 2 | print "current: " $1 " " $2 3 | print prev " with buffer " buffer 4 | } 5 | 6 | # set the buffer if there is an i in the name 7 | # and the 12 occurs on the line as well (e.g. in the phone number) 8 | /i.*12/ { buffer = $2 } 9 | 10 | { 11 | prev = $1 " " $2 # store the current record in prev 12 | print "" # print an empty line 13 | } 14 | -------------------------------------------------------------------------------- /4_parsing_input/ex_csv_swap.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | BEGIN { FPAT="([^,]+)|(\"[^\"]+\")" } 3 | { print $1 "," $3 "," $2 } 4 | -------------------------------------------------------------------------------- /4_parsing_input/ex_each_char_field.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | BEGIN { FS="" } 3 | { 4 | print "F1->" $1 "<-" 5 | print "F2->" $2 "<-" 6 | print "F3->" $3 "<-" 7 | } 8 | -------------------------------------------------------------------------------- /4_parsing_input/passwd_summary.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | # set field separator to be : or , or many of these chars 4 | BEGIN { FS="[:,]+" } 5 | 6 | # give a nice listing of the current entry 7 | # for all uids >= 1000 8 | $3 >= 1000 { 9 | print $1 10 | print " uid: " $3 11 | print " full name: " $5 12 | print " home dir: " $6 13 | print " shell: " $7 14 | } 15 | -------------------------------------------------------------------------------- /5_printing_output/fax_list.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | # $1 contains the name 5 | # $2 contains the phone number 6 | 7 | # We want to pipe some text to the program, which 8 | # we want to fax to the person 9 | text="Hello " $1 "\n" 10 | text=text "I will call you soon for further info.\n" 11 | text=text "Best" 12 | 13 | # We call send_fax with the number as argument 14 | print text | ("send_fax " $2) 15 | 16 | # This is one of the subtleties when using this feature 17 | # with awk: Sometimes a manual close() is necessary. 18 | close("send_fax " $2) 19 | } 20 | -------------------------------------------------------------------------------- /5_printing_output/fold_folders.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | # print records separated by : 3 | BEGIN { ORS=":" } 4 | { print } 5 | -------------------------------------------------------------------------------- /5_printing_output/format_telephone.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | BEGIN { 3 | # For the first column (name, allow 12 characters 4 | # - enforces justification to the left) 5 | name_width = 12 6 | format = format "%-" name_width "s" 7 | 8 | # Column separator 9 | format = format " | " 10 | 11 | # For the second column (phone number) allow 12 | # 8 characters, right-justify 13 | phone_width = 8 14 | format = format "%" phone_width "s" 15 | 16 | # Column separator 17 | format = format " | " 18 | 19 | # For the number of years employed allow 8 20 | # characters 21 | years_width = 8 22 | format = format "%" years_width "s\n" 23 | 24 | # Print the headline 25 | printf(format,"Name","Phone-No","yrs empld") 26 | } 27 | { printf(format,$1,$2,$3) } 28 | -------------------------------------------------------------------------------- /5_printing_output/format_vars.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | width=10 5 | prec=4 6 | 7 | # build format string 8 | # the resulting string is "3 args: %10.4e %10.4f" 9 | format="3 args: " 10 | format=format "%" width "." prec "e %" width "." prec "f" 11 | 12 | printf(format, $1/$2, $2-$3) 13 | } 14 | -------------------------------------------------------------------------------- /5_printing_output/split_telephone.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | BEGIN { 4 | # define name of name file 5 | namefile="name.list" 6 | 7 | # define name of phone file 8 | phonefile="phone.list" 9 | } 10 | 11 | { 12 | # Append name to namefile (all existing 13 | # content in namefile will be kept) 14 | print $1 >> namefile 15 | 16 | # Write phone number to phonefile 17 | # The single > indicates that this is no append 18 | # i.e. that all content of the file will be erased 19 | # before awk touches it. All subsequent writes 20 | # will still append to the file 21 | print $2 > phonefile 22 | } 23 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_break.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | # Accumulate the divisors 4 | divsum=0 5 | 6 | # Loop over all numbers excluding the 7 | # one we deal with: 8 | n=$1 9 | for (i=1; i < n; ++i) { 10 | if (n % i == 0) { 11 | divsum+=i 12 | if (divsum > n) break 13 | } 14 | } 15 | 16 | if (divsum == n) { 17 | printf("%d is a perfect number\n",n) 18 | } else { 19 | printf("%d is not a perfect number\n",n) 20 | } 21 | } 22 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_exit.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { print } 3 | /^B/ { exit 15 } 4 | END { print "Reached END" } 5 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_fibonacci.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | # Extract n and convert to number 4 | n=+$1 5 | 6 | # The previous element of the sequence 7 | prev=0 8 | 9 | # The result we want to finally print 10 | res=1 11 | 12 | # Exit on an error with exit code 1: 13 | if (n <= 0) { 14 | print "Error: n <= 0: " $1 15 | exit 1 16 | } 17 | 18 | # Special case: Just print the value and jump to next record 19 | if (n == 1) { 20 | print prev 21 | next 22 | } 23 | 24 | # Decrement n by 2 (the first element of the sequence was 25 | # dealt with above and the second requires no computation) 26 | n -= 2 27 | 28 | # Compute Fibonacci and decrement n as we go along 29 | while (n > 0) { 30 | tmp = res+prev 31 | prev = res 32 | res = tmp 33 | n -= 1 34 | } 35 | print res 36 | } 37 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_for_complicated.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | for (i = 1; i <= 100; i *= 2) { 4 | print(i, $0) 5 | } 6 | } 7 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_for_continue.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | for (i=0; i<$1; ++i) { 5 | print "Reached 1 for " i 6 | if (i%2==0) continue 7 | print " 2 for " i 8 | } 9 | } 10 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_for_fields.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | sum=0 # initialise the sum 4 | 5 | # Loop over all fields: 6 | # NF is a special variable (see next section) which contains the 7 | # number of fields of the current record 8 | for(i=1; i<=NF; ++i) { 9 | sum += $i # add the value of the ith field 10 | } 11 | 12 | print sum # print the result 13 | } 14 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_golden_ration.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | # Extract n and convert to number 4 | n=+$1 5 | 6 | # The previous element of the sequence 7 | prev=0 8 | 9 | # The result we want to finally print 10 | res=1 11 | 12 | # Exit on an error: 13 | if (n <= 0) { 14 | print "Error: n <= 0: " $1 15 | exit 1 16 | } 17 | 18 | # Special case: Just print the 19 | # value and jump to next record 20 | if (n == 1) { 21 | print prev 22 | next 23 | } 24 | 25 | # Decrement n by 2 (the first element 26 | # of the sequence was dealt with above 27 | # and the second requires no computation) 28 | n -= 2 29 | 30 | # Compute Fibonacci and decrement 31 | # n as we go along 32 | while (n > 0) { 33 | tmp = res+prev 34 | prev = res 35 | res = tmp 36 | n -= 1 37 | } 38 | printf "%15.10f\n", (res/prev) 39 | } 40 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_line_count.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | END { print NR } 3 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_line_nr.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { printf("%4d %s\n",NR,$0) } 3 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_next.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | # Print first name 4 | { print $1 } 5 | 6 | # skip if not letters B and M 7 | ! (/^B/ || /^M/) { 8 | print " Skipping" 9 | next 10 | } 11 | 12 | # print number and empty line 13 | { 14 | print $2 15 | print "" 16 | } 17 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/ex_vowel.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | /[aeiou]/ { 4 | # invert flag 5 | flag = !flag 6 | } 7 | 8 | # Print if condition and flag 9 | # are satisfied. 10 | /[aeiou]/ && flag 11 | -------------------------------------------------------------------------------- /6_patterns_actions_variables/pg_filter.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk 2 | /^\*\*\* START OF THIS PROJECT GUTENBERG EBOOK/, /\*\*\* END OF THIS PROJECT GUTENBERG EBOOK/ { print tolower($0) } 3 | -------------------------------------------------------------------------------- /7_arrays/ex_delete.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | arr[$1] = "value" 4 | arr["blu"] = "ber" 5 | 6 | if ("blu" in arr) { 7 | print "blu exists and has value " arr["blu"] 8 | } else { 9 | # Should not happen 10 | print "Cannot happen" 11 | } 12 | 13 | delete arr["blu"] 14 | 15 | if ("blu" in arr) { 16 | # Should not happen 17 | print "blu still exists?? with value " arr["blu"] 18 | } else { 19 | print "No blu no more" 20 | } 21 | 22 | if ($1 in arr) { 23 | print "We still have " $1 ": arr[" $1 "]=" arr[$1] 24 | } 25 | } 26 | -------------------------------------------------------------------------------- /7_arrays/ex_empty.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | # Entry does not exist for the first record 5 | # => acts as zero 6 | arr["some"]+=$1 7 | } 8 | END { 9 | print "We have " arr["some"] " and -->" arr["any"] "<--" 10 | } 11 | -------------------------------------------------------------------------------- /7_arrays/ex_for_each.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | # if this value does not exist 5 | # store 1, else increment: 6 | count[$3]++ 7 | } 8 | 9 | END { 10 | # print table summarising what values we have 11 | # and how many times they occurred: 12 | print "value | count" 13 | print "------+------" 14 | for (val in count) { 15 | printf("%5d | %5d\n",val,count[val]) 16 | } 17 | } 18 | -------------------------------------------------------------------------------- /7_arrays/ex_multidim.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | # Determine maximum number of fields 4 | # (i.e. the maximum number of columns 5 | if (NF > max_nf) max_nf = NF 6 | 7 | # Store values of this record(==row) away 8 | for (i=1; i<=NF; ++i) { 9 | # store transposed values in a 1-based 2d array 10 | values[i,NR] = $i 11 | } 12 | } 13 | 14 | # print the resulting array: 15 | END { 16 | for (i=1; i<=max_nf; ++i) { 17 | for(j=1; j<=NR; ++j) { 18 | printf("%s ",values[i,j]) 19 | } 20 | printf "\n" 21 | } 22 | } 23 | -------------------------------------------------------------------------------- /7_arrays/ex_sort.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | # store record in array 4 | # indexed under first column 5 | array[$1] = $0 6 | 7 | # determine and store maximum index 8 | if ($1 > max) { 9 | max = $1 10 | } 11 | } 12 | END { 13 | # Print array entries 14 | # Here we assume that all values from 1 until max 15 | # are actually used by at least one row in the input. 16 | for(x=1; x<=max; ++x) { 17 | print array[x] 18 | } 19 | } 20 | -------------------------------------------------------------------------------- /7_arrays/ex_sortgen.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | # store record in array 4 | # indexed under first column 5 | array[$1] = $0 6 | 7 | # determine and store maximum index 8 | if ($1 > max) { 9 | max = $1 10 | } 11 | } 12 | END { 13 | # Print array entries 14 | for(x=1; x<=max; ++x) { 15 | if (x in array) { 16 | print array[x] 17 | } 18 | } 19 | } 20 | -------------------------------------------------------------------------------- /7_arrays/ex_stringindices.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | arr["first"] = $1 4 | arr["second"] = $2 5 | } 6 | END { 7 | print("first:",arr["first"]) 8 | print("second:",arr["second"]) 9 | } 10 | -------------------------------------------------------------------------------- /7_arrays/unsorted.in: -------------------------------------------------------------------------------- 1 | 2 line two 2 | 5 line seven 3 | 4 line six 4 | 1 line one 5 | 3 line four 6 | -------------------------------------------------------------------------------- /7_arrays/values.mat: -------------------------------------------------------------------------------- 1 | 1 2 3 4 5 2 | 4 3 2 1 5 3 | 3 1 2 5 4 4 | 5 3 4 2 1 5 | -------------------------------------------------------------------------------- /8_functions/ex_abs.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | function abs(x) { 3 | if (x < 0) { 4 | return -x 5 | } 6 | return +x 7 | } 8 | { 9 | for (i=1; i 15 13 | /^[^#]/ && abs($2) > 15 { 14 | printf("%-20s %.2f\n",$1,$2) 15 | } 16 | -------------------------------------------------------------------------------- /8_functions/ex_length.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | { 3 | for (i=1; i<=NF;++i) { 4 | $i = length($i) 5 | } 6 | print $0 7 | } 8 | -------------------------------------------------------------------------------- /8_functions/ex_random.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | for(i=0; i<$1; ++i) { 5 | printf("%12.10f ", rand()) 6 | } 7 | } 8 | -------------------------------------------------------------------------------- /8_functions/ex_rev.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | # A helper function to achieve the reversal 4 | function rev_helper(string,start) { 5 | # start starts off to be the string length 6 | # (last character) and is reduced during the 7 | # recursive call. If it is 0 recursion has to end 8 | if (start == 0) return "" 9 | 10 | # Append the character under start and call 11 | # myself recursively reducing the value of start by one. 12 | return (substr(string,start,1) rev_helper(string,start-1)) 13 | } 14 | 15 | # Do the reversal: Call the helper function 16 | # appropriately 17 | function rev(string) { 18 | return rev_helper(string,length(string)) 19 | } 20 | 21 | { print rev($0) } 22 | -------------------------------------------------------------------------------- /8_functions/ex_rolldice.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | BEGIN { 4 | srand() # Seed with current date and time 5 | } 6 | 7 | # function to roll a dice (see section 8.2 for more 8 | # explanation how functions are defined) 9 | function roll_dice() { 10 | return 1 + int(rand()*6) 11 | } 12 | 13 | { 14 | for(i=0; i<$1; ++i) { 15 | printf("%d ", roll_dice()) 16 | } 17 | } 18 | -------------------------------------------------------------------------------- /8_functions/ex_split.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | BEGIN { 3 | string="ooh-ya-koo" 4 | 5 | n=split(string,a,"-") 6 | 7 | print("string is split into", n, "elements:") 8 | for(i=1;i<=n;++i) print(" :" a[i] ":") 9 | 10 | m=split(string,a,/[hky]/) 11 | print("string is split into", m, "elements:") 12 | for(i=1;i<=m;++i) print(" :" a[i] ":") 13 | } 14 | -------------------------------------------------------------------------------- /8_functions/matrix.data: -------------------------------------------------------------------------------- 1 | 16 26 88 6 10 2 | 1996 1101 -12 -582 3 | 0 225 -198776 -582 4 | -5924 100 512 -582 10 5 | 16 16 2 -10 6 | -------------------------------------------------------------------------------- /9_practical_programs/anagrams.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | # This function normalises a dictionary word by sorting the 4 | # constituent letters alphabetically. Repetitions are kept, ie 5 | # if a letter occurs multiple times in the word, the normalised 6 | # version will also have it this number of times. 7 | # The effect of the function is therefore: 8 | # litter -> eilrtt 9 | # cat -> act 10 | # act -> act 11 | # i.e. all anagrams will result to the same normalised string 12 | function normalise_word(word) { 13 | # Use split to make an array, which contains the characters 14 | # of the word as array elements: 15 | split(word,arr,"") 16 | 17 | # Now sort the array 18 | n = asort(arr) 19 | 20 | # Concatenate the characters again and return 21 | res="" 22 | for (i=1; i<=n; ++i) { 23 | res = res arr[i] 24 | } 25 | return res 26 | } 27 | 28 | # Sort the array according to its values and store inside sorted 29 | # the order of the indices required to obtain the sorted array. 30 | # i.e. sorting 31 | # a["a"] = "b" 32 | # a["n"] = "a" 33 | # using this function would yield 34 | # sorted[1] = "n" 35 | # sorted[2] = "a" 36 | function argsort(array, sorted) { 37 | i=0 38 | for (key in array) { 39 | sorted[++i] = array[key] "@@@" key 40 | } 41 | n = asort(sorted) 42 | for (i=1;i<=n;++i) { 43 | sorted[i] = gensub(/^.*@@@/,"",1,sorted[i]) 44 | } 45 | return n 46 | } 47 | 48 | # Skip all possessives (words with 's at the end) 49 | /'s$/ { next } 50 | 51 | { 52 | # In the data array we want to store the list of anagrams. 53 | # So the current word (record) is appended 54 | # to the value which is indexed by the normalised key 55 | key = normalise_word($1) 56 | val = data[key] 57 | 58 | # append, but only if there is something: 59 | if (val != "") { 60 | data[key] = val " " $1 61 | } else { 62 | data[key] = $1 63 | } 64 | 65 | # Keep a count of how many anagrams we found for this 66 | # normalised key 67 | count[key]++ 68 | } 69 | 70 | END { 71 | # Drop keys with a count below 2 (i.e. no anagrams) 72 | for (key in count) { 73 | if (count[key] < 2) { 74 | delete count[key] 75 | } 76 | } 77 | 78 | # Perform argsort on count, i.e. sort the keys of count in a 79 | # way that the values they refer to come out sorted 80 | # if we write data[sorted[i]] with i running sequentially. 81 | n = argsort(count,sorted) 82 | 83 | for (i=1; i<=n; ++i) { 84 | print (data[sorted[i]]) 85 | } 86 | } 87 | -------------------------------------------------------------------------------- /9_practical_programs/caesar.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | BEGIN { 4 | ### Settings 5 | shift=13 # The shift to use (here 13 chars) 6 | 7 | 8 | # All letters of the alphabet in lower and upper case 9 | alphaLower="abcdefghijklmnopqrstuvwxyz" 10 | alphaUpper=toupper(alphaLower) 11 | 12 | # The number of letters in the alphabet: 13 | NL=length(alphaLower) 14 | 15 | # Use the shift variable and above strings to build an array 16 | # for translating each character of the alphabet: 17 | for (i=1; i<=NL;++i) { 18 | # first lower case 19 | from=substr(alphaLower,i,1) 20 | to=substr(alphaLower,(i+shift)%NL,1) 21 | trans[from]=to 22 | 23 | # now upper case 24 | from=substr(alphaUpper,i,1) 25 | to=substr(alphaUpper,(i+shift)%NL,1) 26 | trans[from]=to 27 | } 28 | 29 | # Make sure that we traverse the data character by character: 30 | FS="" 31 | 32 | # Make sure there are no characters added to the output: 33 | OFS="" 34 | } 35 | 36 | # Function to translate the characters: 37 | # alters all characters known to the alphabet 38 | function translate(c) { 39 | if (c in trans) { 40 | return trans[c] 41 | } else { 42 | return c 43 | } 44 | } 45 | 46 | # Translate character by character ie field by field 47 | { 48 | for(i=1; i<=NF; ++i) { 49 | printf("%1s",translate($i)) 50 | } 51 | # Finish the line: 52 | print "" 53 | } 54 | -------------------------------------------------------------------------------- /9_practical_programs/cut.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | BEGIN { 3 | ### Settings 4 | # The field separator (cut flag -f) 5 | f="\t" 6 | # Which field should we extract (flag -d) 7 | d=3 8 | ### End settings 9 | 10 | # Copy field separator from settings: 11 | FS=f 12 | } 13 | 14 | # Only print the appropriate field. 15 | { print $d } 16 | -------------------------------------------------------------------------------- /9_practical_programs/sparsify_mtx.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | BEGIN { 4 | # Our threshold for the values 5 | eps = 1e-12 6 | } 7 | 8 | function abs(a) { 9 | if (a<0) { 10 | return -a 11 | } else { 12 | return +a 13 | } 14 | } 15 | 16 | # Print all comment lines 17 | /^%/ { print; next } 18 | 19 | # the first non-comment line is the shape of the matrix 20 | # interpret and store it: 21 | shape_encountered == 0 { 22 | shape_encountered=1 23 | 24 | # number of rows and columns of the matrix: 25 | nrows = $1 26 | ncols = $2 27 | 28 | # Note: The d, i.e. the number of entries 29 | # stored in the mtx file, will change due 30 | # to this program and is hence not kept 31 | next 32 | } 33 | 34 | # All other comment lines contain data. 35 | # Add it to the values array if its value 36 | # (3rd field) is larger than the threshold 37 | abs($3) > eps { 38 | # Store the record and increase non-zero count 39 | values[++nnonzeros] = $0 40 | } 41 | 42 | # In the end write the altered file: 43 | END { 44 | # Print shape and number of non-zeros: 45 | print(nrows,ncols,nnonzeros) 46 | 47 | # Print all values: 48 | for (i=1; i<=nnonzeros; ++i) 49 | print(values[i]) 50 | } 51 | -------------------------------------------------------------------------------- /9_practical_programs/tac.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | # Write each line of text into an array 4 | { lines[NR] = $0 } 5 | 6 | # In the end print them in reverse order 7 | END { 8 | for (i=NR; i>0; --i) { 9 | print lines[i] 10 | } 11 | } 12 | -------------------------------------------------------------------------------- /9_practical_programs/tee.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | BEGIN { 3 | ### Settings 4 | file="teeout.log" 5 | } 6 | 7 | # Print to stdout and to file 8 | { 9 | print > file 10 | print 11 | } 12 | -------------------------------------------------------------------------------- /9_practical_programs/word_usage.awk: -------------------------------------------------------------------------------- 1 | #!/usr/bin/awk -f 2 | 3 | { 4 | # Normalise the input record: 5 | # a) Remove punctuation (i.e. everything which is not 6 | # a space char or an alphanumeric character) 7 | $0 = gensub(/[^[:blank:][:alnum:]-]/,"","g",$0) 8 | # 9 | # b) Make everything lower case: 10 | $0 = tolower($0) 11 | 12 | # Add each field (word) to the wordcount array, which keeps 13 | # track of how many times a word has been used and increment 14 | # the count by one. 15 | for (i=1;i<=NF;++i){ 16 | wordcount[$i]++ 17 | } 18 | } 19 | 20 | END { 21 | # Print the count followed by the words 22 | for (a in wordcount) { 23 | printf("%5d %s\n",wordcount[a],a) 24 | } 25 | } 26 | 27 | -------------------------------------------------------------------------------- /CITATION: -------------------------------------------------------------------------------- 1 | To cite the awk course notes, please use: 2 | 3 | @Misc{AwkCourse2016, 4 | author = {Michael F. Herbst}, 5 | title = {Introduction to awk programming 2016}, 6 | month = aug, 7 | year = {2016}, 8 | doi = {10.5281/zenodo.1038522}, 9 | url = {https://doi.org/10.5281/zenodo.1038522}, 10 | } 11 | -------------------------------------------------------------------------------- /LICENCE: -------------------------------------------------------------------------------- 1 | The files in this repository are under different licences: 2 | 3 | All files listed explicitly listed in the file LICENCE_cc0_filelist are licensed 4 | under a CC0 1.0 Universal Licence. To view a copy of this license, visit 5 | https://creativecommons.org/publicdomain/zero/1.0/. 6 | 7 | Anything else in this repository, including the main script awk_course.pdf, is 8 | licensed under a Creative Commons Attribution-ShareAlike 4.0 International License. 9 | To view a copy of this license, visit http://creativecommons.org/licenses/by-sa/4.0/. 10 | -------------------------------------------------------------------------------- /LICENCE_cc0_filelist: -------------------------------------------------------------------------------- 1 | 1_first_look/printo.awk 2 | 1_first_look/printprint.awk 3 | 1_first_look/smallerfile 4 | 2_regular_expressions/regex_plus.sh 5 | 2_regular_expressions/regex_posixclass.sh 6 | 2_regular_expressions/regex_star.sh 7 | 3_basics/add.awk 8 | 3_basics/add_script.awk 9 | 3_basics/arith_example.awk 10 | 3_basics/arith_incr_example.awk 11 | 3_basics/arith_incr_example_end.awk 12 | 3_basics/change_avail.awk 13 | 3_basics/change_avail_message2.awk 14 | 3_basics/change_avail_message.awk 15 | 3_basics/change_avail_tabs.awk 16 | 3_basics/chapter.log 17 | 3_basics/chunk_2.awk 18 | 3_basics/cond_regex_example.awk 19 | 3_basics/ex_extract_states.awk 20 | 3_basics/ex_headingpart.awk 21 | 3_basics/ex_longer.awk 22 | 3_basics/ex_longest_line.awk 23 | 3_basics/exscript.awk 24 | 3_basics/exscript.awk.in 25 | 3_basics/exscript.awk.out 26 | 3_basics/ex_unique.awk 27 | 3_basics/input.data 28 | 3_basics/vars_conversion.awk 29 | 3_basics/vars_global.awk 30 | 3_basics/vars_rule_global.awk 31 | 4_parsing_input/ex_csv_swap.awk 32 | 4_parsing_input/ex_each_char_field.awk 33 | 4_parsing_input/passwd_summary.awk 34 | 5_printing_output/fax_list.awk 35 | 5_printing_output/fold_folders.awk 36 | 5_printing_output/format_telephone.awk 37 | 5_printing_output/format_vars.awk 38 | 5_printing_output/split_telephone.awk 39 | 6_patterns_actions_variables/ex_break.awk 40 | 6_patterns_actions_variables/ex_exit.awk 41 | 6_patterns_actions_variables/ex_fibonacci.awk 42 | 6_patterns_actions_variables/ex_for_complicated.awk 43 | 6_patterns_actions_variables/ex_for_continue.awk 44 | 6_patterns_actions_variables/ex_for_fields.awk 45 | 6_patterns_actions_variables/ex_golden_ration.awk 46 | 6_patterns_actions_variables/ex_line_count.awk 47 | 6_patterns_actions_variables/ex_line_nr.awk 48 | 6_patterns_actions_variables/ex_next.awk 49 | 6_patterns_actions_variables/ex_vowel.awk 50 | 6_patterns_actions_variables/pg_filter.awk 51 | 7_arrays/ex_delete.awk 52 | 7_arrays/ex_empty.awk 53 | 7_arrays/ex_for_each.awk 54 | 7_arrays/ex_multidim.awk 55 | 7_arrays/ex_sort.awk 56 | 7_arrays/ex_sortgen.awk 57 | 7_arrays/ex_stringindices.awk 58 | 7_arrays/unsorted.in 59 | 7_arrays/values.mat 60 | 8_functions/ex_abs.awk 61 | 8_functions/ex_asort.awk 62 | 8_functions/ex_asorti.awk 63 | 8_functions/ex_blance_change.awk 64 | 8_functions/ex_length.awk 65 | 8_functions/ex_random.awk 66 | 8_functions/ex_rev.awk 67 | 8_functions/ex_rolldice.awk 68 | 8_functions/ex_split.awk 69 | 8_functions/matrix.data 70 | 9_practical_programs/anagrams.awk 71 | 9_practical_programs/caesar.awk 72 | 9_practical_programs/cut.awk 73 | 9_practical_programs/sparsify_mtx.awk 74 | 9_practical_programs/tac.awk 75 | 9_practical_programs/tee.awk 76 | 9_practical_programs/word_usage.awk 77 | resources/chem_output/qchem.out 78 | resources/data/awk.csv 79 | resources/data/money.csv 80 | resources/data/telephonelist 81 | resources/data/values.csv 82 | resources/digitfile 83 | resources/gutenberg/download.sh 84 | resources/integers 85 | resources/matrices/3.mtx 86 | resources/matrices/bcsstm01.mtx 87 | resources/matrices/lund_b.mtx 88 | resources/testfile 89 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | LICENCE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Introduction to awk programming 2016 2 | Script, resources and example code for the course 3 | **Introduction to awk programming 2016** taking place at the 4 | Ruprecht-Karls-Universität Heidelberg from 15th -- 17th August 2016. 5 | 6 | Included files: 7 | - [awk_course.pdf](awk_course.pdf): The main course notes 8 | - [LICENCE](LICENCE): Overview how files in this repository are licenced 9 | - [resources/](resources/): Data neccessary to run the examples and do the exercises. 10 | 11 | ## Copyright of material from project Gutenberg 12 | From 3rd March 2018 till October 2021, access to Project Gutenberg was blocked in Germany 13 | due to a court order, see the 14 | [official statement from PGLAF](https://cand.pglaf.org/germany/index.html). 15 | As similar situations might occur in the future, 16 | It is up to you to verify the books used in this course are in the public domain. The following books are used: 17 | - Dracula by Bram Stoker 18 | - The Adventures of Tom Sawyer by Mark Twain 19 | - Adventures of Huckleberry Finn by Mark Twain 20 | - The Prince by Nicolo Machiavelli 21 | - Leaves of Grass by Walt Whitman 22 | - Emma by Jane Austen 23 | - Sense and Sensibility by Jane Austen 24 | - The Picture of Dorian Gray by Oscar Wilde 25 | - The Yellow Wallpaper by Charlotte Perkins Gilman 26 | - Grimms’ Fairy Tales by Jacob Grimm and Wilhelm Grimm 27 | - Metamorphosis by Franz Kafka 28 | - The Importance of Being Earnest -- A Trivial Comedy for Serious People by Oscar Wilde 29 | - The Divine Comedy -- The Vision of Hell, Purgatory and Paradise by Dante Alighieri 30 | - A Tale of Two Cities -- A Story of the French Revolution by Charles Dickens 31 | 32 | ## Setup 33 | Before being able to do the Project Gutenberg-related exercises, you should 34 | run the script ``resources/gutenberg/download.sh`` from the 35 | [resources/gutenberg/](resources/gutenberg/) directory, i.e. 36 | ``` 37 | cd resources/gutenberg 38 | ./download.sh 39 | ``` 40 | 41 | If you want a more fancy ``.bashrc`` configuration, e.g. a coloured 42 | output of grep or a colored command prompt, run the ``install.sh`` 43 | script from the [files_for_home/](files_for_home/) directory. 44 | ``` 45 | cd files_for_home 46 | ./install.sh 47 | ``` 48 | Note that this will replace your current ``.bashrc`` and your 49 | current ``.profile`` in case these files exist. 50 | 51 | ## Course page 52 | The **solutions** to the exercises as well as some further information about the course 53 | can be found on the [course website](http://blog.mfhs.eu/teaching/introduction-to-awk-programming-2016/). 54 | 55 | ## Citing 56 | If you use any of the script examples or the course notes, 57 | please cite my work: 58 | [![DOI](https://zenodo.org/badge/59674153.svg)](https://zenodo.org/badge/latestdoi/59674153) 59 | -------------------------------------------------------------------------------- /awk_course.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfherbst/awk-course/80134f905ad847b1ae8044695fc20bd1cf5e8437/awk_course.pdf -------------------------------------------------------------------------------- /files_for_home/.bashrc: -------------------------------------------------------------------------------- 1 | # ~/.bashrc: executed by bash(1) for non-login shells. 2 | 3 | ################################### 4 | # Settings for this .bashrc 5 | 6 | # change the following to 1 if the return code shall show up. 7 | SHOW_RETURN_CODE=0 8 | 9 | ################################### 10 | 11 | is_interactive_shell() { 12 | case $- in 13 | *i*) return 0;; 14 | *) return 1;; 15 | esac 16 | } 17 | 18 | # If not running interactively, don't do anything 19 | is_interactive_shell || return 0 20 | 21 | ################################### 22 | # history settings: 23 | 24 | 25 | # Ignore duplicate lines and space lines: 26 | export HISTCONTROL=ignoreboth 27 | 28 | # append to the history file, don't overwrite it 29 | shopt -s histappend 30 | 31 | # for setting history length see HISTSIZE and HISTFILESIZE in bash(1) 32 | export HISTSIZE=2000 33 | 34 | ################################### 35 | # other shell options: 36 | 37 | # check the window size after each command and, if necessary, 38 | # update the values of LINES and COLUMNS. 39 | shopt -s checkwinsize 40 | 41 | # Set vi editing mode: 42 | set -o vi 43 | 44 | ################################### 45 | # colour for the shell 46 | 47 | # Use color if terminal has the capability 48 | if [ -x /usr/bin/tput ] && tput setaf 1 >&/dev/null; then 49 | # We have color support; assume it's compliant with Ecma-48 50 | # (ISO/IEC-6429). (Lack of such support is extremely rare, and such 51 | # a case would tend to support setf rather than setaf.) 52 | 53 | UCOL="\[\033[0;00m\]" # color for user 54 | HCOL="\[\033[0;33m\]" # color for host 55 | PCOL="\[\033[1;34m\]" # color for dir 56 | DEFC="\[\033[0;00m\]" # default color 57 | PS1="${debian_chroot:+($debian_chroot)}$UCOL\u$DEFC@$HCOL\h$DEFC:$PCOL\w$DEFC\$ " 58 | 59 | unset UCOL HCOL PCOL DEFC 60 | else 61 | PS1='${debian_chroot:+($debian_chroot)}\u@\h:\w\$ ' 62 | fi 63 | 64 | # If this is an xterm set the title to user@host:dir 65 | case "$TERM" in 66 | xterm*|rxvt*) 67 | PS1="\[\e]0;${debian_chroot:+($debian_chroot)}\u@\h: \w\a\]$PS1" 68 | ;; 69 | *) 70 | ;; 71 | esac 72 | 73 | ################################### 74 | # colour for other programs: 75 | 76 | # Enable color support of ls 77 | if [ -x /usr/bin/dircolors ]; then 78 | eval "`dircolors -b`" 79 | fi 80 | 81 | GREP_OPTIONS='--color=auto' 82 | alias grep='grep $GREP_OPTIONS' 83 | alias fgrep='fgrep $GREP_OPTIONS' 84 | alias egrep='egrep $GREP_OPTIONS' 85 | alias zgrep='zgrep $GREP_OPTIONS' 86 | alias bzgrep='bzgrep $GREP_OPTIONS' 87 | alias xzgrep='xzgrep $GREP_OPTIONS' 88 | unset GREP_OPTIONS 89 | 90 | export LS_OPTIONS='--color=auto' 91 | alias ls='ls -vF $LS_OPTIONS' 92 | 93 | ################################### 94 | # basic aliases: 95 | alias ll='ls -al' 96 | alias mv='mv -i' 97 | alias cp='cp -i' 98 | alias rm='rm -I' 99 | alias sl='ls' 100 | 101 | function mkcd() { 102 | mkdir "$1" 103 | cd "$1" 104 | } 105 | 106 | function cl() { 107 | cd $1 108 | shift 109 | ls "$@" 110 | } 111 | 112 | ################################### 113 | # misc 114 | 115 | # change the prompt if the user wishes 116 | if [ "$BASH" == "/bin/bash" -a "$SHOW_RETURN_CODE" == "1" ]; then 117 | promt_extra() { 118 | local RET=$? 119 | if [ "$RET" != "0" ]; then 120 | echo -e "rc: \033[0;32m$RET\033[0;00m" 121 | fi 122 | } 123 | export PROMPT_COMMAND='promt_extra' 124 | fi 125 | 126 | # Enable bash completion: 127 | if [ -f /etc/bash_completion ]; then 128 | . /etc/bash_completion 129 | fi 130 | 131 | ################################### 132 | # cleanup 133 | unset SHOW_RETURN_CODE 134 | -------------------------------------------------------------------------------- /files_for_home/.profile: -------------------------------------------------------------------------------- 1 | # if running bash 2 | if [ -n "$BASH_VERSION" ]; then 3 | # include .bashrc if it exists 4 | if [ -f "$HOME/.bashrc" ]; then 5 | . "$HOME/.bashrc" 6 | fi 7 | fi 8 | -------------------------------------------------------------------------------- /files_for_home/README.md: -------------------------------------------------------------------------------- 1 | These files are recommended settings for the course. 2 | You should copy them to your home directory by running 3 | ``` 4 | ./install.sh 5 | ``` 6 | in case you created a ``.bashrc`` or ``.profile`` file 7 | beforehand, the original files will be moved to 8 | ``.bashrc.old`` and ``.profile.old``. 9 | -------------------------------------------------------------------------------- /files_for_home/install.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | # install new files 4 | for file in .bashrc .profile; do 5 | if [ ! -f "$file" ]; then 6 | echo "Please run script directly from the directory using ./$(basename "$0")." >&2 7 | exit 1 8 | fi 9 | 10 | # the target file: 11 | TFILE="$HOME/$file" 12 | 13 | # if target file exists move it to .old: 14 | [ -f "$TFILE" ] && mv "$TFILE" "$TFILE.old" 15 | 16 | # copy new file: 17 | cp "$file" "$TFILE" 18 | done 19 | 20 | -------------------------------------------------------------------------------- /resources/chem_output/qchem.out: -------------------------------------------------------------------------------- 1 | Welcome to Q-Chem 2 | 3 | 4 | Q-Chem 4.3, Q-Chem, Inc., Pleasanton, CA (2015) 5 | 6 | Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, 7 | J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, 8 | M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, 9 | T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, 10 | M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, 11 | P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, 12 | S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist, 13 | K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, 14 | Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, 15 | R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, P.-T. Fang, 16 | S. Fatehi, Q. Feng, L. Fusti-Molnar, A. Ghysels, 17 | A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina, M. W. D. Hanson-Heine, 18 | P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, K. Hui, 19 | T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, Jihan Kim, 20 | R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, 21 | K. U. Lao, A. Laurent, K. V. Lawler, S. Lehtola, S. V. Levchenko, 22 | C. Y. Lin, Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, 23 | P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, 24 | L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, K. Nanda, 25 | C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, 26 | T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser, A. Prociuk, 27 | D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, 28 | S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein, D. Stuck, 29 | Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, 30 | M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, 31 | S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, 32 | B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, 33 | W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, 34 | H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, 35 | A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, 36 | J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, 37 | C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, 38 | V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, 39 | J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon 40 | 41 | Contributors to earlier versions of Q-Chem not listed above: 42 | R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, 43 | H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, 44 | G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, 45 | A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, 46 | D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, 47 | N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang 48 | 49 | Please cite Q-Chem as follows: 50 | Y. Shao et al., Mol. Phys. 113, 184-215 (2014) 51 | DOI: 10.1080/00268976.2014.952696 52 | 53 | Q-Chem 4.3.0 for Intel X86 EM64T Linux 54 | 55 | Parts of Q-Chem use Armadillo 4.550.3 (Singapore Sling Deluxe). 56 | http://arma.sourceforge.net/ 57 | 58 | Q-Chem begins on Tue Jun 23 16:09:46 2015 59 | 60 | 61 | Checking the input file for inconsistencies... ...done. 62 | 63 | -------------------------------------------------------------- 64 | User input: 65 | -------------------------------------------------------------- 66 | $molecule 67 | 0 1 68 | I 69 | C 1 2.165340 70 | F 2 1.333325 1 111.207119 71 | F 2 1.333325 1 111.207119 3 120.149655 0 72 | F 2 1.333779 1 110.982757 3 -119.925172 0 73 | N 1 2.0 2 179.936173 3 119.925172 0 74 | C 6 1.330504 1 120.904576 2 -0.000000 0 75 | H 7 1.085274 6 116.170594 1 -0.000000 0 76 | C 6 1.330513 1 120.853593 2 -180.000000 0 77 | H 9 1.085265 6 116.169648 1 -0.000000 0 78 | C 9 1.386047 6 122.991772 1 -180.000000 0 79 | H 11 1.082308 9 120.153884 6 -180.000000 0 80 | C 11 1.386006 9 118.486919 6 -0.000000 0 81 | H 13 1.083393 11 120.598104 9 -180.000000 0 82 | C 13 1.386004 11 118.800624 9 -0.000000 0 83 | H 15 1.082304 13 121.357742 11 -180.000000 0 84 | $end 85 | 86 | $rem 87 | basis 6-311G** 88 | method ADC(2) 89 | ee_singlets 5 90 | cc_symmetry true 91 | mem_static 5000 92 | mem_total 220000 93 | threads 12 94 | $end 95 | 96 | 97 | 98 | 99 | 100 | 101 | -------------------------------------------------------------- 102 | Atom 4: ( 3.1042673118, -0.6200860488, -1.0773069433) 103 | ->( 3.1042673127, -0.6200860247, -1.0773069530) 104 | Atom 5: ( 3.0987064313, 1.2453543146, -0.0000000051) 105 | ->( 3.0987064313, 1.2453543146, 0.0000000000) 106 | Atom 8: ( -1.6357959017, 2.0527547625, -0.0000000050) 107 | ->( -1.6357959017, 2.0527547625, 0.0000000000) 108 | Atom 9: ( -2.2267716451, -1.1416434072, 0.0000000030) 109 | ->( -2.2267716451, -1.1416434072, 0.0000000000) 110 | Atom 10: ( -1.6366616057, -2.0524508850, 0.0000000049) 111 | ->( -1.6366616057, -2.0524508850, 0.0000000000) 112 | Atom 11: ( -3.6118872993, -1.1924460722, 0.0000000037) 113 | ->( -3.6118872993, -1.1924460722, 0.0000000000) 114 | Atom 12: ( -4.1208898190, -2.1475937266, 0.0000000062) 115 | ->( -4.1208898190, -2.1475937266, 0.0000000000) 116 | Atom 16: ( -4.1199952821, 2.1488956782, -0.0000000042) 117 | ->( -4.1199952821, 2.1488956782, 0.0000000000) 118 | ---------------------------------------------------------------- 119 | Standard Nuclear Orientation (Angstroms) 120 | I Atom X Y Z 121 | ---------------------------------------------------------------- 122 | 1 I 0.4563267579 -0.0011867616 -0.0000000010 123 | 2 C 2.6216665319 -0.0001975130 -0.0000000019 124 | 3 F 3.1042673127 -0.6200860247 1.0773069530 125 | 4 F 3.1042673127 -0.6200860247 -1.0773069530 126 | 5 F 3.0987064313 1.2453543146 0.0000000000 127 | 6 N -1.5436728103 0.0001275089 -0.0000000001 128 | 7 C -2.2262823422 1.1421805379 -0.0000000026 129 | 8 H -1.6357959017 2.0527547625 0.0000000000 130 | 9 C -2.2267716451 -1.1416434072 0.0000000000 131 | 10 H -1.6366616057 -2.0524508850 0.0000000000 132 | 11 C -3.6118872993 -1.1924460722 0.0000000000 133 | 12 H -4.1208898190 -2.1475937266 0.0000000000 134 | 13 C -4.3171603628 0.0007020904 0.0000000011 135 | 14 H -5.4005533441 0.0009036027 0.0000000016 136 | 15 C -3.6113785568 1.1935470637 -0.0000000021 137 | 16 H -4.1199952821 2.1488956782 0.0000000000 138 | ---------------------------------------------------------------- 139 | Molecular Point Group Cs NOp = 2 140 | Largest Abelian Subgroup Cs NOp = 2 141 | Nuclear Repulsion Energy = 1153.8995781613 hartrees 142 | There are 64 alpha and 64 beta electrons 143 | Requested basis set is 6-311G(d,p) 144 | There are 94 shells and 272 basis functions 145 | 146 | Total QAlloc Memory Limit 220000 MB 147 | Mega-Array Size 4888 MB 148 | MEM_STATIC part 5000 MB 149 | A cutoff of 1.0D-11 yielded 3014 shell pairs 150 | There are 25759 function pairs ( 28587 Cartesian) 151 | 152 | ------------------------------------------------------- 153 | OpenMP Integral Computing Module 154 | Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 155 | ------------------------------------------------------- 156 | Integral Job Info: 157 | Integral job number is 11 158 | Integral operator is 1 159 | short-range coefficients -999999 160 | long-range coefficients -999999 161 | Omega coefficients 0 162 | if combine SR and LR in K -999999 163 | Integral screening is 0 164 | Integral computing path is 2 165 | max size of driver memory is 800000 166 | size of driver memory is 593474 167 | size of scratch memory is 11760008 168 | max col of scratch BK array 1296 169 | max len of scratch array in speh3 155 170 | max len of scratch index in speh4 18 171 | max int batch size is 520 172 | min int batch size is 52 173 | fixed nKL is 52 174 | max L of basis functions is 2 175 | order of int derivative is 0 176 | number of shells is 94 177 | number of basis is 287 178 | number of cartesian basis is 287 179 | number of contracted shell pairs 3014 180 | number of primitive shell pairs 7399 181 | maxK2 (contraction) of shell pair 36 182 | max number of K2 of shell pair 1 183 | max number of CS2 of shell pair 329 184 | max number of PS2 of shell pair 744 185 | mem total for path MDJ 57400 186 | ------------------------------------------------------- 187 | Smallest overlap matrix eigenvalue = 4.73E-04 188 | 189 | Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e+00 190 | 191 | Standard Electronic Orientation quadrupole field applied 192 | Nucleus-field energy = -0.0000000147 hartrees 193 | Guess from superposition of atomic densities 194 | Warning: Energy on first SCF cycle will be non-variational 195 | A restricted Hartree-Fock SCF calculation will be 196 | performed using Pulay DIIS extrapolation 197 | SCF converges when DIIS error is below 1.0E-08 198 | using 12 threads for integral computing 199 | --------------------------------------- 200 | Cycle Energy DIIS Error 201 | --------------------------------------- 202 | 1 -7503.6454640144 4.34E-02 203 | 2 -7499.5523652773 4.50E-03 204 | 3 -7499.7045377810 2.50E-03 205 | 4 -7499.7422464944 4.68E-04 206 | 5 -7499.7451012396 1.14E-04 207 | 6 -7499.7452454445 3.60E-05 208 | 7 -7499.7452617969 1.71E-05 209 | 8 -7499.7452651577 4.31E-06 210 | 9 -7499.7452655550 1.56E-06 211 | 10 -7499.7452656533 8.17E-07 212 | 11 -7499.7452656821 3.94E-07 213 | 12 -7499.7452656893 1.00E-07 214 | 13 -7499.7452656901 3.46E-08 215 | 14 -7499.7452656908 1.10E-08 216 | 15 -7499.7452656920 3.36E-09 Convergence criterion met 217 | --------------------------------------- 218 | SCF time: CPU 150.44 s wall 14.39 s 219 | SCF energy in the final basis set = -7499.7452656920 220 | Total energy in the final basis set = -7499.7452656920 221 | ================================================================================ 222 | | | 223 | | A D C M A N | 224 | | | 225 | ------------------------------------------------------------------------------ 226 | | | 227 | | Components: | 228 | | | 229 | | - libvmm - 1.2-release | 230 | | Authors: | 231 | | Evgeny Epifanovsky, Ilya Kaliman | 232 | | | 233 | | - libtensor - 2.4-qchem43 | 234 | | Authors: | 235 | | Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer | 236 | | | 237 | | - libwfa - 1.1-beta | 238 | | Authors: | 239 | | Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | 240 | | | 241 | | - libadc - 1.0-beta | 242 | | Authors: | 243 | | Michael Wormit, Philipp H. P. Harbach, Caroline Krauter, Dirk Rehn, | 244 | | Matthias Schneider, Jan Wenzel | 245 | | | 246 | | - adcman - 2.4-beta | 247 | | Authors: | 248 | | Michael Wormit, Philipp H. P. Harbach, Caroline Krauter, Dirk Rehn, | 249 | | Jan Wenzel, Andreas Dreuw | 250 | | | 251 | | Authors of earlier versions of ADCMAN: | 252 | | Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | 253 | | | 254 | ================================================================================ 255 | 256 | 257 | Alpha MOs, Restricted 258 | -- Occupied -- 259 | ******* -180.84 -169.65 -169.65 -169.65 -37.90 -33.09 -33.08 260 | 1 A' 2 A' 3 A' 1 A" 4 A' 5 A' 6 A' 2 A" 261 | -33.082 -26.281 -26.281 -26.281 -24.274 -24.270 -24.270 -24.264 262 | 7 A' 8 A' 3 A" 9 A' 10 A' 4 A" 11 A' 12 A' 263 | -24.264 -15.641 -11.425 -11.332 -11.332 -11.309 -11.289 -11.288 264 | 5 A" 13 A' 14 A' 15 A' 16 A' 17 A' 18 A' 19 A' 265 | -7.219 -5.457 -5.439 -5.439 -2.385 -2.373 -2.373 -2.354 266 | 20 A' 21 A' 22 A' 6 A" 23 A' 24 A' 7 A" 25 A' 267 | -2.354 -1.680 -1.584 -1.584 -1.351 -1.154 -1.094 -0.944 268 | 8 A" 26 A' 9 A" 27 A' 28 A' 29 A' 30 A' 31 A' 269 | -0.923 -0.920 -0.862 -0.790 -0.771 -0.771 -0.733 -0.726 270 | 32 A' 33 A' 34 A' 35 A' 10 A" 36 A' 37 A' 38 A' 271 | -0.699 -0.659 -0.659 -0.652 -0.629 -0.622 -0.613 -0.612 272 | 39 A' 11 A" 40 A' 41 A' 42 A' 12 A" 43 A' 13 A" 273 | -0.595 -0.573 -0.553 -0.462 -0.398 -0.367 -0.349 -0.343 274 | 14 A" 44 A' 45 A' 15 A" 16 A" 46 A' 17 A" 47 A' 275 | -- Virtual -- 276 | 0.049 0.080 0.122 0.152 0.166 0.202 0.203 0.233 277 | 18 A" 19 A" 48 A' 49 A' 50 A' 51 A' 52 A' 53 A' 278 | 0.270 0.316 0.339 0.341 0.361 0.371 0.372 0.392 279 | 20 A" 54 A' 21 A" 55 A' 56 A' 22 A" 57 A' 58 A' 280 | 0.396 0.422 0.435 0.466 0.486 0.498 0.520 0.522 281 | 59 A' 60 A' 61 A' 62 A' 63 A' 64 A' 65 A' 66 A' 282 | 0.525 0.550 0.565 0.577 0.589 0.595 0.601 0.656 283 | 23 A" 24 A" 67 A' 68 A' 69 A' 25 A" 26 A" 70 A' 284 | 0.660 0.663 0.690 0.696 0.737 0.739 0.745 0.751 285 | 71 A' 27 A" 72 A' 28 A" 73 A' 29 A" 74 A' 75 A' 286 | 0.773 0.781 0.795 0.814 0.826 0.868 0.876 0.899 287 | 76 A' 30 A" 77 A' 78 A' 79 A' 80 A' 81 A' 82 A' 288 | 0.977 0.991 0.993 1.013 1.042 1.051 1.079 1.143 289 | 83 A' 31 A" 84 A' 85 A' 86 A' 87 A' 88 A' 32 A" 290 | 1.157 1.171 1.181 1.183 1.203 1.215 1.236 1.264 291 | 89 A' 90 A' 33 A" 91 A' 92 A' 34 A" 93 A' 35 A" 292 | 1.275 1.307 1.314 1.348 1.395 1.445 1.466 1.471 293 | 36 A" 37 A" 94 A' 95 A' 38 A" 39 A" 40 A" 96 A' 294 | 1.498 1.540 1.567 1.585 1.605 1.624 1.657 1.668 295 | 97 A' 41 A" 98 A' 99 A' 100 A' 42 A" 101 A' 43 A" 296 | 1.672 1.692 1.717 1.745 1.764 1.794 1.816 1.845 297 | 102 A' 103 A' 104 A' 105 A' 44 A" 106 A' 45 A" 107 A' 298 | 1.845 1.916 1.930 1.951 1.958 2.005 2.013 2.013 299 | 108 A' 109 A' 46 A" 110 A' 111 A' 47 A" 48 A" 112 A' 300 | 2.040 2.049 2.063 2.109 2.117 2.144 2.158 2.184 301 | 49 A" 113 A' 114 A' 50 A" 115 A' 116 A' 117 A' 51 A" 302 | 2.211 2.300 2.315 2.330 2.342 2.431 2.432 2.510 303 | 118 A' 119 A' 52 A" 120 A' 53 A" 121 A' 54 A" 122 A' 304 | 2.562 2.637 2.658 2.658 2.725 2.829 2.840 2.874 305 | 123 A' 124 A' 125 A' 55 A" 126 A' 127 A' 56 A" 128 A' 306 | 2.879 2.884 2.902 2.941 2.943 3.020 3.053 3.089 307 | 129 A' 130 A' 131 A' 57 A" 132 A' 133 A' 134 A' 58 A" 308 | 3.100 3.152 3.189 3.248 3.260 3.269 3.276 3.282 309 | 59 A" 135 A' 60 A" 136 A' 137 A' 138 A' 61 A" 139 A' 310 | 3.327 3.564 3.704 3.792 3.831 3.927 3.992 4.153 311 | 62 A" 140 A' 141 A' 142 A' 143 A' 144 A' 145 A' 146 A' 312 | 4.193 4.224 4.224 4.228 4.235 4.238 4.238 4.271 313 | 63 A" 64 A" 147 A' 65 A" 148 A' 66 A" 149 A' 67 A" 314 | 4.343 4.343 4.345 4.386 4.406 4.519 4.544 4.632 315 | 68 A" 150 A' 151 A' 152 A' 153 A' 69 A" 154 A' 155 A' 316 | 4.673 4.686 4.696 4.729 4.751 4.805 4.832 4.839 317 | 70 A" 156 A' 71 A" 157 A' 158 A' 159 A' 160 A' 161 A' 318 | 5.284 5.307 5.308 5.653 6.556 6.592 6.721 6.724 319 | 162 A' 72 A" 163 A' 164 A' 73 A" 165 A' 166 A' 74 A" 320 | 6.729 6.774 6.838 6.839 6.885 6.931 7.303 7.303 321 | 167 A' 75 A" 76 A" 168 A' 169 A' 170 A' 171 A' 77 A" 322 | 24.570 24.731 25.020 25.119 25.215 25.279 28.974 29.560 323 | 172 A' 173 A' 174 A' 175 A' 176 A' 177 A' 178 A' 78 A" 324 | 29.585 29.711 29.911 29.926 29.975 30.015 30.173 36.993 325 | 179 A' 180 A' 79 A" 181 A' 80 A" 182 A' 183 A' 184 A' 326 | 68.726 68.729 68.808 130.621 130.641 130.740 154.3651912.283 327 | 81 A" 185 A' 186 A' 82 A" 187 A' 188 A' 189 A' 190 A' 328 | 329 | Beta MOs, Restricted 330 | -- Occupied -- 331 | ******* -180.84 -169.65 -169.65 -169.65 -37.90 -33.09 -33.08 332 | 1 A' 2 A' 3 A' 1 A" 4 A' 5 A' 6 A' 2 A" 333 | -33.082 -26.281 -26.281 -26.281 -24.274 -24.270 -24.270 -24.264 334 | 7 A' 8 A' 3 A" 9 A' 10 A' 4 A" 11 A' 12 A' 335 | -24.264 -15.641 -11.425 -11.332 -11.332 -11.309 -11.289 -11.288 336 | 5 A" 13 A' 14 A' 15 A' 16 A' 17 A' 18 A' 19 A' 337 | -7.219 -5.457 -5.439 -5.439 -2.385 -2.373 -2.373 -2.354 338 | 20 A' 21 A' 22 A' 6 A" 23 A' 24 A' 7 A" 25 A' 339 | -2.354 -1.680 -1.584 -1.584 -1.351 -1.154 -1.094 -0.944 340 | 8 A" 26 A' 9 A" 27 A' 28 A' 29 A' 30 A' 31 A' 341 | -0.923 -0.920 -0.862 -0.790 -0.771 -0.771 -0.733 -0.726 342 | 32 A' 33 A' 34 A' 35 A' 10 A" 36 A' 37 A' 38 A' 343 | -0.699 -0.659 -0.659 -0.652 -0.629 -0.622 -0.613 -0.612 344 | 39 A' 11 A" 40 A' 41 A' 42 A' 12 A" 43 A' 13 A" 345 | -0.595 -0.573 -0.553 -0.462 -0.398 -0.367 -0.349 -0.343 346 | 14 A" 44 A' 45 A' 15 A" 16 A" 46 A' 17 A" 47 A' 347 | -- Virtual -- 348 | 0.049 0.080 0.122 0.152 0.166 0.202 0.203 0.233 349 | 18 A" 19 A" 48 A' 49 A' 50 A' 51 A' 52 A' 53 A' 350 | 0.270 0.316 0.339 0.341 0.361 0.371 0.372 0.392 351 | 20 A" 54 A' 21 A" 55 A' 56 A' 22 A" 57 A' 58 A' 352 | 0.396 0.422 0.435 0.466 0.486 0.498 0.520 0.522 353 | 59 A' 60 A' 61 A' 62 A' 63 A' 64 A' 65 A' 66 A' 354 | 0.525 0.550 0.565 0.577 0.589 0.595 0.601 0.656 355 | 23 A" 24 A" 67 A' 68 A' 69 A' 25 A" 26 A" 70 A' 356 | 0.660 0.663 0.690 0.696 0.737 0.739 0.745 0.751 357 | 71 A' 27 A" 72 A' 28 A" 73 A' 29 A" 74 A' 75 A' 358 | 0.773 0.781 0.795 0.814 0.826 0.868 0.876 0.899 359 | 76 A' 30 A" 77 A' 78 A' 79 A' 80 A' 81 A' 82 A' 360 | 0.977 0.991 0.993 1.013 1.042 1.051 1.079 1.143 361 | 83 A' 31 A" 84 A' 85 A' 86 A' 87 A' 88 A' 32 A" 362 | 1.157 1.171 1.181 1.183 1.203 1.215 1.236 1.264 363 | 89 A' 90 A' 33 A" 91 A' 92 A' 34 A" 93 A' 35 A" 364 | 1.275 1.307 1.314 1.348 1.395 1.445 1.466 1.471 365 | 36 A" 37 A" 94 A' 95 A' 38 A" 39 A" 40 A" 96 A' 366 | 1.498 1.540 1.567 1.585 1.605 1.624 1.657 1.668 367 | 97 A' 41 A" 98 A' 99 A' 100 A' 42 A" 101 A' 43 A" 368 | 1.672 1.692 1.717 1.745 1.764 1.794 1.816 1.845 369 | 102 A' 103 A' 104 A' 105 A' 44 A" 106 A' 45 A" 107 A' 370 | 1.845 1.916 1.930 1.951 1.958 2.005 2.013 2.013 371 | 108 A' 109 A' 46 A" 110 A' 111 A' 47 A" 48 A" 112 A' 372 | 2.040 2.049 2.063 2.109 2.117 2.144 2.158 2.184 373 | 49 A" 113 A' 114 A' 50 A" 115 A' 116 A' 117 A' 51 A" 374 | 2.211 2.300 2.315 2.330 2.342 2.431 2.432 2.510 375 | 118 A' 119 A' 52 A" 120 A' 53 A" 121 A' 54 A" 122 A' 376 | 2.562 2.637 2.658 2.658 2.725 2.829 2.840 2.874 377 | 123 A' 124 A' 125 A' 55 A" 126 A' 127 A' 56 A" 128 A' 378 | 2.879 2.884 2.902 2.941 2.943 3.020 3.053 3.089 379 | 129 A' 130 A' 131 A' 57 A" 132 A' 133 A' 134 A' 58 A" 380 | 3.100 3.152 3.189 3.248 3.260 3.269 3.276 3.282 381 | 59 A" 135 A' 60 A" 136 A' 137 A' 138 A' 61 A" 139 A' 382 | 3.327 3.564 3.704 3.792 3.831 3.927 3.992 4.153 383 | 62 A" 140 A' 141 A' 142 A' 143 A' 144 A' 145 A' 146 A' 384 | 4.193 4.224 4.224 4.228 4.235 4.238 4.238 4.271 385 | 63 A" 64 A" 147 A' 65 A" 148 A' 66 A" 149 A' 67 A" 386 | 4.343 4.343 4.345 4.386 4.406 4.519 4.544 4.632 387 | 68 A" 150 A' 151 A' 152 A' 153 A' 69 A" 154 A' 155 A' 388 | 4.673 4.686 4.696 4.729 4.751 4.805 4.832 4.839 389 | 70 A" 156 A' 71 A" 157 A' 158 A' 159 A' 160 A' 161 A' 390 | 5.284 5.307 5.308 5.653 6.556 6.592 6.721 6.724 391 | 162 A' 72 A" 163 A' 164 A' 73 A" 165 A' 166 A' 74 A" 392 | 6.729 6.774 6.838 6.839 6.885 6.931 7.303 7.303 393 | 167 A' 75 A" 76 A" 168 A' 169 A' 170 A' 171 A' 77 A" 394 | 24.570 24.731 25.020 25.119 25.215 25.279 28.974 29.560 395 | 172 A' 173 A' 174 A' 175 A' 176 A' 177 A' 178 A' 78 A" 396 | 29.585 29.711 29.911 29.926 29.975 30.015 30.173 36.993 397 | 179 A' 180 A' 79 A" 181 A' 80 A" 182 A' 183 A' 184 A' 398 | 68.726 68.729 68.808 130.621 130.641 130.740 154.3651912.283 399 | 81 A" 185 A' 186 A' 82 A" 187 A' 188 A' 189 A' 190 A' 400 | 401 | 402 | -------------------------------------------------------------------------------- 403 | HF Summary 404 | -------------------------------------------------------------------------------- 405 | Energy: -7499.7452656920 a.u. 406 | Dip. moment [a.u.]: [ 4.239313, 0.002222, -0.000000] 407 | Total dipole [Debye]: 10.775262 408 | [a.u.]: [2642.472525, 312.247588, 141.079358] 409 | Total [a.u.]: 3095.799471 410 | -------------------------------------------------------------------------------- 411 | 412 | -------------------------------------------------------------------------------- 413 | MP(2) Summary 414 | -------------------------------------------------------------------------------- 415 | Energy contribution: -2.5034129912 a.u. 416 | Total energy: -7502.2486786831 a.u. 417 | Dip. moment [a.u.]: [ 3.955471, 0.001500, -0.000000] 418 | Total dipole [Debye]: 10.053806 419 | [a.u.]: [2642.142993, 312.227217, 140.456526] 420 | Total [a.u.]: 3094.826735 421 | -------------------------------------------------------------------------------- 422 | Starting Davidson ... 423 | -------------------------------------------------------------------------------- 424 | It NVec Conv Avg. Norm Max. Norm Conv. states Remark 425 | -------------------------------------------------------------------------------- 426 | 5 0 2.870e-01 7.036e-01 0.3459 n n n n n Guess. 427 | 1 10 0 1.427e-01 5.720e-01 0.1834 n n n n n 428 | 2 15 0 6.122e-02 2.835e-01 0.1745 n n n n n 429 | 3 20 0 2.055e-02 8.669e-02 0.1731 n n n n n 430 | 4 25 0 1.678e-02 8.045e-02 0.1729 n n n n n 431 | 5 10 0 5.936e-03 2.722e-02 0.1728 n n n n n Subspace collapsed. 432 | 6 15 0 1.953e-02 9.706e-02 0.1728 n n n n n 433 | 7 20 0 1.813e-02 9.050e-02 0.1728 n n n n n 434 | 8 25 0 1.919e-02 9.587e-02 0.1728 n n n n n 435 | 9 10 0 1.434e-02 7.168e-02 0.1728 n n n n n Subspace collapsed. 436 | 10 15 0 1.685e-02 8.419e-02 0.1728 n n n n n 437 | 11 20 0 1.164e-02 5.755e-02 0.1728 n n n n n 438 | 12 25 0 8.789e-03 3.828e-02 0.1728 n n n n n 439 | 13 10 0 4.692e-03 2.287e-02 0.1728 n n n n n Subspace collapsed. 440 | 14 15 0 4.918e-03 2.433e-02 0.1728 n n n n n 441 | 15 20 0 2.869e-03 1.422e-02 0.1728 n n n n n 442 | 16 25 0 2.827e-03 1.402e-02 0.1728 n n n n n 443 | 17 10 0 1.504e-03 7.462e-03 0.1728 n n n n n Subspace collapsed. 444 | 18 15 0 1.677e-03 8.324e-03 0.1728 n n n n n 445 | 19 20 2 7.969e-04 3.954e-03 0.1728 y y n n n 446 | 20 25 2 1.014e-03 5.027e-03 0.1728 y y n n n 447 | 21 10 2 3.801e-04 1.885e-03 0.1728 y y n n n Subspace collapsed. 448 | 22 15 2 4.378e-04 2.171e-03 0.1728 y y n n n 449 | 23 20 2 2.464e-04 1.221e-03 0.1728 y y n n n 450 | 24 25 2 2.804e-04 1.389e-03 0.1728 y y n n n 451 | 25 10 2 1.281e-04 6.344e-04 0.1728 y y n n n Subspace collapsed. 452 | 26 15 3 1.517e-04 7.513e-04 0.1728 y y y n n 453 | 27 20 3 7.577e-05 3.751e-04 0.1728 y y y n n 454 | 28 25 3 9.550e-05 4.725e-04 0.1728 y y y n n 455 | 29 10 3 3.641e-05 1.801e-04 0.1728 y y y n n Subspace collapsed. 456 | 30 15 3 4.342e-05 2.148e-04 0.1728 y y y n n 457 | 31 20 3 2.364e-05 1.168e-04 0.1728 y y y n n 458 | 32 25 3 2.728e-05 1.347e-04 0.1728 y y y n n 459 | 33 10 3 1.257e-05 6.211e-05 0.1728 y y y n n Subspace collapsed. 460 | 34 15 3 1.497e-05 7.391e-05 0.1728 y y y n n 461 | 35 20 3 7.407e-06 3.656e-05 0.1728 y y y n n 462 | 36 25 3 9.805e-06 4.836e-05 0.1728 y y y n n 463 | 37 10 3 3.576e-06 1.763e-05 0.1728 y y y n n Subspace collapsed. 464 | 38 15 3 4.746e-06 2.339e-05 0.1728 y y y n n 465 | 39 20 3 2.746e-06 1.353e-05 0.1728 y y y n n 466 | 40 25 3 2.697e-06 1.328e-05 0.1728 y y y n n 467 | 41 10 3 1.555e-06 7.656e-06 0.1728 y y y n n Subspace collapsed. 468 | 42 15 3 1.545e-06 7.603e-06 0.1728 y y y n n 469 | 43 19 4 8.572e-07 4.214e-06 0.1728 y y y n y 470 | 44 19 4 8.572e-07 4.214e-06 0.1728 y y y n y 471 | 45 24 3 1.107e-06 5.439e-06 0.1728 y y y n n 472 | 46 25 3 1.110e-06 5.453e-06 0.1728 y y y n n 473 | 47 8 4 4.677e-07 2.296e-06 0.1728 y y y n y Subspace collapsed. 474 | 48 11 4 4.680e-07 2.297e-06 0.1728 y y y n y 475 | 49 14 4 3.144e-07 1.541e-06 0.1728 y y y n y 476 | 50 17 4 2.624e-07 1.286e-06 0.1728 y y y n y 477 | 51 20 4 2.456e-07 1.202e-06 0.1728 y y y n y 478 | 52 23 5 1.033e-07 5.049e-07 0.1728 y y y y y Converged. 479 | -------------------------------------------------------------------------------- 480 | Davidson Summary: 481 | ------------------------------------------------------------ 482 | State 0: excitation energy = 0.1728 a.u. (converged) 483 | State 1: excitation energy = 0.1838 a.u. (converged) 484 | State 2: excitation energy = 0.2183 a.u. (converged) 485 | State 3: excitation energy = 0.2519 a.u. (converged) 486 | State 4: excitation energy = 0.2547 a.u. (converged) 487 | ------------------------------------------------------------ 488 | 489 | Starting Davidson ... 490 | -------------------------------------------------------------------------------- 491 | It NVec Conv Avg. Norm Max. Norm Conv. states Remark 492 | -------------------------------------------------------------------------------- 493 | 5 0 3.178e-01 7.684e-01 0.3554 n n n n n Guess. 494 | 1 10 0 1.147e-01 4.230e-01 0.1593 n n n n n 495 | 2 15 0 3.053e-02 9.658e-02 0.1357 n n n n n 496 | 3 20 0 1.377e-02 3.877e-02 0.1334 n n n n n 497 | 4 25 0 6.279e-03 2.400e-02 0.1328 n n n n n 498 | 5 10 0 3.027e-03 1.185e-02 0.1328 n n n n n Subspace collapsed. 499 | 6 15 0 2.776e-03 1.227e-02 0.1328 n n n n n 500 | 7 20 0 1.736e-03 8.279e-03 0.1328 n n n n n 501 | 8 25 0 1.121e-03 5.488e-03 0.1328 n n n n n 502 | 9 10 0 6.954e-04 3.431e-03 0.1328 n n n n n Subspace collapsed. 503 | 10 15 0 6.672e-04 3.316e-03 0.1328 n n n n n 504 | 11 20 0 4.067e-04 2.027e-03 0.1328 n n n n n 505 | 12 25 0 2.706e-04 1.351e-03 0.1328 n n n n n 506 | 13 10 0 1.784e-04 8.912e-04 0.1328 n n n n n Subspace collapsed. 507 | 14 15 0 1.655e-04 8.270e-04 0.1328 n n n n n 508 | 15 20 0 1.120e-04 5.597e-04 0.1328 n n n n n 509 | 16 25 1 1.076e-04 5.380e-04 0.1328 n y n n n 510 | 17 10 1 5.912e-05 2.956e-04 0.1328 n y n n n Subspace collapsed. 511 | 18 15 1 7.431e-05 3.715e-04 0.1328 n y n n n 512 | 19 20 3 5.346e-05 2.673e-04 0.1328 y y y n n 513 | 20 25 3 5.527e-05 2.763e-04 0.1328 y y y n n 514 | 21 10 4 3.608e-05 1.804e-04 0.1328 y y y y n Subspace collapsed. 515 | 22 15 4 4.051e-05 2.026e-04 0.1328 y y y y n 516 | 23 20 4 2.498e-05 1.249e-04 0.1328 y y y y n 517 | 24 25 4 3.861e-05 1.930e-04 0.1328 y y y y n 518 | 25 10 4 1.704e-05 8.520e-05 0.1328 y y y y n Subspace collapsed. 519 | 26 15 4 2.737e-05 1.368e-04 0.1328 y y y y n 520 | 27 20 4 1.671e-05 8.355e-05 0.1328 y y y y n 521 | 28 25 4 2.431e-05 1.215e-04 0.1328 y y y y n 522 | 29 10 4 1.300e-05 6.500e-05 0.1328 y y y y n Subspace collapsed. 523 | 30 15 4 1.802e-05 9.010e-05 0.1328 y y y y n 524 | 31 20 4 1.171e-05 5.856e-05 0.1328 y y y y n 525 | 32 25 4 1.803e-05 9.015e-05 0.1328 y y y y n 526 | 33 10 4 8.047e-06 4.023e-05 0.1328 y y y y n Subspace collapsed. 527 | 34 15 4 1.255e-05 6.275e-05 0.1328 y y y y n 528 | 35 20 4 7.718e-06 3.859e-05 0.1328 y y y y n 529 | 36 25 4 1.209e-05 6.046e-05 0.1328 y y y y n 530 | 37 10 4 5.921e-06 2.960e-05 0.1328 y y y y n Subspace collapsed. 531 | 38 11 4 6.205e-06 3.102e-05 0.1328 y y y y n 532 | 39 12 4 5.432e-06 2.716e-05 0.1328 y y y y n 533 | 40 12 4 5.432e-06 2.716e-05 0.1328 y y y y n 534 | 41 17 4 7.774e-06 3.887e-05 0.1328 y y y y n 535 | 42 20 4 7.822e-06 3.911e-05 0.1328 y y y y n 536 | 43 23 4 7.212e-06 3.606e-05 0.1328 y y y y n 537 | 44 25 4 6.819e-06 3.410e-05 0.1328 y y y y n 538 | 45 7 4 5.026e-06 2.513e-05 0.1328 y y y y n Subspace collapsed. 539 | 46 9 4 5.524e-06 2.762e-05 0.1328 y y y y n 540 | 47 11 4 3.748e-06 1.874e-05 0.1328 y y y y n 541 | 48 13 4 3.683e-06 1.841e-05 0.1328 y y y y n 542 | 49 15 4 5.648e-06 2.824e-05 0.1328 y y y y n 543 | 50 17 4 3.308e-06 1.654e-05 0.1328 y y y y n 544 | 51 17 4 3.308e-06 1.654e-05 0.1328 y y y y n 545 | 52 22 4 2.068e-06 1.034e-05 0.1328 y y y y n 546 | 53 23 4 2.512e-06 1.256e-05 0.1328 y y y y n 547 | 54 24 4 1.373e-06 6.865e-06 0.1328 y y y y n 548 | 55 25 4 1.589e-06 7.945e-06 0.1328 y y y y n 549 | 56 6 4 8.111e-07 4.056e-06 0.1328 y y y y n Subspace collapsed. 550 | 57 7 4 1.118e-06 5.588e-06 0.1328 y y y y n 551 | 58 8 4 7.839e-07 3.920e-06 0.1328 y y y y n 552 | 59 9 4 6.502e-07 3.251e-06 0.1328 y y y y n 553 | -------------------------------------------------------------------------------- 554 | Davidson Summary: 555 | ------------------------------------------------------------ 556 | State 0: excitation energy = 0.1328 a.u. (converged) 557 | State 1: excitation energy = 0.1602 a.u. (converged) 558 | State 2: excitation energy = 0.1806 a.u. (converged) 559 | State 3: excitation energy = 0.2106 a.u. (converged) 560 | State 4: excitation energy = 0.2773 a.u. (not converged) 561 | ------------------------------------------------------------ 562 | 563 | 564 | -------------------------------------------------------------------------------- 565 | Excited State Summary 566 | -------------------------------------------------------------------------------- 567 | 568 | Excited state 1 (singlet, A") [converged] 569 | ---------------------------------------------------------------------------- 570 | Term symbol: 1 (1) A" R^2 = 7.77227e-11 571 | 572 | Total energy: -7502.1159223236 a.u. 573 | Excitation energy: 3.612484 eV 574 | 575 | Osc. strength: 0.001105 576 | Trans. dip. moment [a.u.]: [ -0.000000, 0.000000, 0.111758] 577 | [a.u.]: [ -0.000000, 0.000000, -0.000000] 578 | 579 | V1^2 = 0.8861, V2^2 = 0.1139 580 | 581 | Important amplitudes: 582 | occ i occ j vir a vir b v 583 | ------------------------------------------------------------- 584 | 47 (A') A 18 (A") A -0.6540 585 | 45 (A') A 18 (A") A 0.0740 586 | ------------------------------------------------------------- 587 | ---------------------------------------------------------------------------- 588 | 589 | 590 | Excited state 2 (singlet, A") [converged] 591 | ---------------------------------------------------------------------------- 592 | Term symbol: 2 (1) A" R^2 = 7.77061e-11 593 | 594 | Total energy: -7502.0885147568 a.u. 595 | Excitation energy: 4.358282 eV 596 | 597 | Osc. strength: 0.000000 598 | Trans. dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000109] 599 | [a.u.]: [ -0.000000, -0.000000, 0.000000] 600 | 601 | V1^2 = 0.8812, V2^2 = 0.1188 602 | 603 | Important amplitudes: 604 | occ i occ j vir a vir b v 605 | ------------------------------------------------------------- 606 | 47 (A') A 19 (A") A -0.6520 607 | 45 (A') A 19 (A") A 0.0911 608 | ------------------------------------------------------------- 609 | ---------------------------------------------------------------------------- 610 | 611 | 612 | Excited state 3 (singlet, A') [converged] 613 | ---------------------------------------------------------------------------- 614 | Term symbol: 2 (1) A' R^2 = 1.67207e-11 615 | 616 | Total energy: -7502.0758682352 a.u. 617 | Excitation energy: 4.702411 eV 618 | 619 | Osc. strength: 0.172576 620 | Trans. dip. moment [a.u.]: [ -1.223915, 0.000555, -0.000000] 621 | [a.u.]: [ 6.858763, 0.448094, -0.546925] 622 | 623 | V1^2 = 0.9030, V2^2 = 0.0970 624 | 625 | Important amplitudes: 626 | occ i occ j vir a vir b v 627 | ------------------------------------------------------------- 628 | 17 (A") A 18 (A") A 0.6623 629 | 15 (A") A 18 (A") A -0.0537 630 | ------------------------------------------------------------- 631 | ---------------------------------------------------------------------------- 632 | 633 | 634 | Excited state 4 (singlet, A") [converged] 635 | ---------------------------------------------------------------------------- 636 | Term symbol: 3 (1) A" R^2 = 6.95105e-12 637 | 638 | Total energy: -7502.0680333492 a.u. 639 | Excitation energy: 4.915610 eV 640 | 641 | Osc. strength: 0.000000 642 | Trans. dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000112] 643 | [a.u.]: [ -0.000000, 0.000000, -0.000000] 644 | 645 | V1^2 = 0.9034, V2^2 = 0.0966 646 | 647 | Important amplitudes: 648 | occ i occ j vir a vir b v 649 | ------------------------------------------------------------- 650 | 46 (A') A 18 (A") A 0.6660 651 | 46 (A') A 20 (A") A -0.0580 652 | ------------------------------------------------------------- 653 | ---------------------------------------------------------------------------- 654 | 655 | 656 | Excited state 5 (singlet, A') [converged] 657 | ---------------------------------------------------------------------------- 658 | Term symbol: 3 (1) A' R^2 = 6.94714e-12 659 | 660 | Total energy: -7502.0649123586 a.u. 661 | Excitation energy: 5.000536 eV 662 | 663 | Osc. strength: 0.002945 664 | Trans. dip. moment [a.u.]: [ 0.000247, -0.155052, -0.000000] 665 | [a.u.]: [ -0.002538, 0.001015, -0.001590] 666 | 667 | V1^2 = 0.9013, V2^2 = 0.0987 668 | 669 | Important amplitudes: 670 | occ i occ j vir a vir b v 671 | ------------------------------------------------------------- 672 | 17 (A") A 19 (A") A 0.5265 673 | 16 (A") A 18 (A") A 0.3827 674 | ------------------------------------------------------------- 675 | ---------------------------------------------------------------------------- 676 | 677 | 678 | Excited state 6 (singlet, A") [converged] 679 | ---------------------------------------------------------------------------- 680 | Term symbol: 4 (1) A" R^2 = 7.26205e-12 681 | 682 | Total energy: -7502.0380621893 a.u. 683 | Excitation energy: 5.731166 eV 684 | 685 | Osc. strength: 0.000297 686 | Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, 0.045965] 687 | [a.u.]: [ 0.000000, -0.000000, 0.000000] 688 | 689 | V1^2 = 0.9010, V2^2 = 0.0990 690 | 691 | Important amplitudes: 692 | occ i occ j vir a vir b v 693 | ------------------------------------------------------------- 694 | 46 (A') A 19 (A") A -0.6680 695 | 46 (A') A 28 (A") A 0.0431 696 | ------------------------------------------------------------- 697 | ---------------------------------------------------------------------------- 698 | 699 | 700 | Excited state 7 (singlet, A') [converged] 701 | ---------------------------------------------------------------------------- 702 | Term symbol: 4 (1) A' R^2 = 2.71874e-11 703 | 704 | Total energy: -7502.0303850075 a.u. 705 | Excitation energy: 5.940073 eV 706 | 707 | Osc. strength: 0.097975 708 | Trans. dip. moment [a.u.]: [ -0.000837, -0.820507, -0.000000] 709 | [a.u.]: [ 0.008271, 0.002647, -0.004163] 710 | 711 | V1^2 = 0.9087, V2^2 = 0.0913 712 | 713 | Important amplitudes: 714 | occ i occ j vir a vir b v 715 | ------------------------------------------------------------- 716 | 16 (A") A 18 (A") A 0.4779 717 | 17 (A") A 19 (A") A -0.4103 718 | ------------------------------------------------------------- 719 | ---------------------------------------------------------------------------- 720 | 721 | 722 | Excited state 8 (singlet, A') [converged] 723 | ---------------------------------------------------------------------------- 724 | Term symbol: 5 (1) A' R^2 = 5.04889e-07 725 | 726 | Total energy: -7501.9967396172 a.u. 727 | Excitation energy: 6.855611 eV 728 | 729 | Osc. strength: 0.192432 730 | Trans. dip. moment [a.u.]: [ -1.070376, 0.000874, -0.000000] 731 | [a.u.]: [ -0.020160, 2.524495, -0.102471] 732 | 733 | V1^2 = 0.8859, V2^2 = 0.1141 734 | 735 | Important amplitudes: 736 | occ i occ j vir a vir b v 737 | ------------------------------------------------------------- 738 | 47 (A') A 48 (A') A 0.6189 739 | 47 (A') A 50 (A') A -0.1647 740 | ------------------------------------------------------------- 741 | ---------------------------------------------------------------------------- 742 | 743 | 744 | Excited state 9 (singlet, A') [converged] 745 | ---------------------------------------------------------------------------- 746 | Term symbol: 6 (1) A' R^2 = 1.09639e-07 747 | 748 | Total energy: -7501.9939970379 a.u. 749 | Excitation energy: 6.930240 eV 750 | 751 | Osc. strength: 0.053593 752 | Trans. dip. moment [a.u.]: [ 0.561824, -0.000342, -0.000000] 753 | [a.u.]: [ -3.661176, -1.324280, 0.040409] 754 | 755 | V1^2 = 0.9215, V2^2 = 0.0785 756 | 757 | Important amplitudes: 758 | occ i occ j vir a vir b v 759 | ------------------------------------------------------------- 760 | 16 (A") A 19 (A") A -0.5282 761 | 15 (A") A 18 (A") A 0.4034 762 | ------------------------------------------------------------- 763 | ---------------------------------------------------------------------------- 764 | 765 | 766 | Excited state 10 (singlet, A") [not converged] 767 | ---------------------------------------------------------------------------- 768 | Term symbol: 5 (1) A" R^2 = 3.25076e-06 769 | 770 | Total energy: -7501.9713527249 a.u. 771 | Excitation energy: 7.546423 eV 772 | 773 | 774 | V1^2 = 0.9255, V2^2 = 0.0745 775 | 776 | Important amplitudes: 777 | occ i occ j vir a vir b v 778 | ------------------------------------------------------------- 779 | 17 (A") A 48 (A') A -0.5663 780 | 17 (A") A 53 (A') A 0.2371 781 | ------------------------------------------------------------- 782 | ---------------------------------------------------------------------------- 783 | 784 | 785 | -------------------------------------------------------------------------------- 786 | Time of ADC calculation: CPU 115311.52 s wall 11524.24 s 787 | ================================================================================ 788 | Analysis of SCF Wavefunction 789 | 790 | -------------------------------------------------------------- 791 | Orbital Energies (a.u.) and Symmetries 792 | -------------------------------------------------------------- 793 | 794 | Alpha MOs, Restricted 795 | -- Occupied -- 796 | ******* -180.84 -169.65 -169.65 -169.65 -37.90 -33.09 -33.08 797 | 1 A' 2 A' 3 A' 1 A" 4 A' 5 A' 6 A' 2 A" 798 | -33.082 -26.281 -26.281 -26.281 -24.274 -24.270 -24.270 -24.264 799 | 7 A' 8 A' 3 A" 9 A' 10 A' 4 A" 11 A' 12 A' 800 | -24.264 -15.641 -11.425 -11.332 -11.332 -11.309 -11.289 -11.288 801 | 5 A" 13 A' 14 A' 15 A' 16 A' 17 A' 18 A' 19 A' 802 | -7.219 -5.457 -5.439 -5.439 -2.385 -2.373 -2.373 -2.354 803 | 20 A' 21 A' 22 A' 6 A" 23 A' 24 A' 7 A" 25 A' 804 | -2.354 -1.680 -1.584 -1.584 -1.351 -1.154 -1.094 -0.944 805 | 8 A" 26 A' 9 A" 27 A' 28 A' 29 A' 30 A' 31 A' 806 | -0.923 -0.920 -0.862 -0.790 -0.771 -0.771 -0.733 -0.726 807 | 32 A' 33 A' 34 A' 35 A' 10 A" 36 A' 37 A' 38 A' 808 | -0.699 -0.659 -0.659 -0.652 -0.629 -0.622 -0.613 -0.612 809 | 39 A' 11 A" 40 A' 41 A' 42 A' 12 A" 43 A' 13 A" 810 | -0.595 -0.573 -0.553 -0.462 -0.398 -0.367 -0.349 -0.343 811 | 14 A" 44 A' 45 A' 15 A" 16 A" 46 A' 17 A" 47 A' 812 | -- Virtual -- 813 | 0.049 0.080 0.122 0.152 0.166 0.202 0.203 0.233 814 | 18 A" 19 A" 48 A' 49 A' 50 A' 51 A' 52 A' 53 A' 815 | 0.270 0.316 0.339 0.341 0.361 0.371 0.372 0.392 816 | 20 A" 54 A' 21 A" 55 A' 56 A' 22 A" 57 A' 58 A' 817 | 0.396 0.422 0.435 0.466 0.486 0.498 0.520 0.522 818 | 59 A' 60 A' 61 A' 62 A' 63 A' 64 A' 65 A' 66 A' 819 | 0.525 0.550 0.565 0.577 0.589 0.595 0.601 0.656 820 | 23 A" 24 A" 67 A' 68 A' 69 A' 25 A" 26 A" 70 A' 821 | 0.660 0.663 0.690 0.696 0.737 0.739 0.745 0.751 822 | 71 A' 27 A" 72 A' 28 A" 73 A' 29 A" 74 A' 75 A' 823 | 0.773 0.781 0.795 0.814 0.826 0.868 0.876 0.899 824 | 76 A' 30 A" 77 A' 78 A' 79 A' 80 A' 81 A' 82 A' 825 | 0.977 0.991 0.993 1.013 1.042 1.051 1.079 1.143 826 | 83 A' 31 A" 84 A' 85 A' 86 A' 87 A' 88 A' 32 A" 827 | 1.157 1.171 1.181 1.183 1.203 1.215 1.236 1.264 828 | 89 A' 90 A' 33 A" 91 A' 92 A' 34 A" 93 A' 35 A" 829 | 1.275 1.307 1.314 1.348 1.395 1.445 1.466 1.471 830 | 36 A" 37 A" 94 A' 95 A' 38 A" 39 A" 40 A" 96 A' 831 | 1.498 1.540 1.567 1.585 1.605 1.624 1.657 1.668 832 | 97 A' 41 A" 98 A' 99 A' 100 A' 42 A" 101 A' 43 A" 833 | 1.672 1.692 1.717 1.745 1.764 1.794 1.816 1.845 834 | 102 A' 103 A' 104 A' 105 A' 44 A" 106 A' 45 A" 107 A' 835 | 1.845 1.916 1.930 1.951 1.958 2.005 2.013 2.013 836 | 108 A' 109 A' 46 A" 110 A' 111 A' 47 A" 48 A" 112 A' 837 | 2.040 2.049 2.063 2.109 2.117 2.144 2.158 2.184 838 | 49 A" 113 A' 114 A' 50 A" 115 A' 116 A' 117 A' 51 A" 839 | 2.211 2.300 2.315 2.330 2.342 2.431 2.432 2.510 840 | 118 A' 119 A' 52 A" 120 A' 53 A" 121 A' 54 A" 122 A' 841 | 2.562 2.637 2.658 2.658 2.725 2.829 2.840 2.874 842 | 123 A' 124 A' 125 A' 55 A" 126 A' 127 A' 56 A" 128 A' 843 | 2.879 2.884 2.902 2.941 2.943 3.020 3.053 3.089 844 | 129 A' 130 A' 131 A' 57 A" 132 A' 133 A' 134 A' 58 A" 845 | 3.100 3.152 3.189 3.248 3.260 3.269 3.276 3.282 846 | 59 A" 135 A' 60 A" 136 A' 137 A' 138 A' 61 A" 139 A' 847 | 3.327 3.564 3.704 3.792 3.831 3.927 3.992 4.153 848 | 62 A" 140 A' 141 A' 142 A' 143 A' 144 A' 145 A' 146 A' 849 | 4.193 4.224 4.224 4.228 4.235 4.238 4.238 4.271 850 | 63 A" 64 A" 147 A' 65 A" 148 A' 66 A" 149 A' 67 A" 851 | 4.343 4.343 4.345 4.386 4.406 4.519 4.544 4.632 852 | 68 A" 150 A' 151 A' 152 A' 153 A' 69 A" 154 A' 155 A' 853 | 4.673 4.686 4.696 4.729 4.751 4.805 4.832 4.839 854 | 70 A" 156 A' 71 A" 157 A' 158 A' 159 A' 160 A' 161 A' 855 | 5.284 5.307 5.308 5.653 6.556 6.592 6.721 6.724 856 | 162 A' 72 A" 163 A' 164 A' 73 A" 165 A' 166 A' 74 A" 857 | 6.729 6.774 6.838 6.839 6.885 6.931 7.303 7.303 858 | 167 A' 75 A" 76 A" 168 A' 169 A' 170 A' 171 A' 77 A" 859 | 24.570 24.731 25.020 25.119 25.215 25.279 28.974 29.560 860 | 172 A' 173 A' 174 A' 175 A' 176 A' 177 A' 178 A' 78 A" 861 | 29.585 29.711 29.911 29.926 29.975 30.015 30.173 36.993 862 | 179 A' 180 A' 79 A" 181 A' 80 A" 182 A' 183 A' 184 A' 863 | 68.726 68.729 68.808 130.621 130.641 130.740 154.3651912.283 864 | 81 A" 185 A' 186 A' 82 A" 187 A' 188 A' 189 A' 190 A' 865 | 866 | Beta MOs, Restricted 867 | -- Occupied -- 868 | ******* -180.84 -169.65 -169.65 -169.65 -37.90 -33.09 -33.08 869 | 1 A' 2 A' 3 A' 1 A" 4 A' 5 A' 6 A' 2 A" 870 | -33.082 -26.281 -26.281 -26.281 -24.274 -24.270 -24.270 -24.264 871 | 7 A' 8 A' 3 A" 9 A' 10 A' 4 A" 11 A' 12 A' 872 | -24.264 -15.641 -11.425 -11.332 -11.332 -11.309 -11.289 -11.288 873 | 5 A" 13 A' 14 A' 15 A' 16 A' 17 A' 18 A' 19 A' 874 | -7.219 -5.457 -5.439 -5.439 -2.385 -2.373 -2.373 -2.354 875 | 20 A' 21 A' 22 A' 6 A" 23 A' 24 A' 7 A" 25 A' 876 | -2.354 -1.680 -1.584 -1.584 -1.351 -1.154 -1.094 -0.944 877 | 8 A" 26 A' 9 A" 27 A' 28 A' 29 A' 30 A' 31 A' 878 | -0.923 -0.920 -0.862 -0.790 -0.771 -0.771 -0.733 -0.726 879 | 32 A' 33 A' 34 A' 35 A' 10 A" 36 A' 37 A' 38 A' 880 | -0.699 -0.659 -0.659 -0.652 -0.629 -0.622 -0.613 -0.612 881 | 39 A' 11 A" 40 A' 41 A' 42 A' 12 A" 43 A' 13 A" 882 | -0.595 -0.573 -0.553 -0.462 -0.398 -0.367 -0.349 -0.343 883 | 14 A" 44 A' 45 A' 15 A" 16 A" 46 A' 17 A" 47 A' 884 | -- Virtual -- 885 | 0.049 0.080 0.122 0.152 0.166 0.202 0.203 0.233 886 | 18 A" 19 A" 48 A' 49 A' 50 A' 51 A' 52 A' 53 A' 887 | 0.270 0.316 0.339 0.341 0.361 0.371 0.372 0.392 888 | 20 A" 54 A' 21 A" 55 A' 56 A' 22 A" 57 A' 58 A' 889 | 0.396 0.422 0.435 0.466 0.486 0.498 0.520 0.522 890 | 59 A' 60 A' 61 A' 62 A' 63 A' 64 A' 65 A' 66 A' 891 | 0.525 0.550 0.565 0.577 0.589 0.595 0.601 0.656 892 | 23 A" 24 A" 67 A' 68 A' 69 A' 25 A" 26 A" 70 A' 893 | 0.660 0.663 0.690 0.696 0.737 0.739 0.745 0.751 894 | 71 A' 27 A" 72 A' 28 A" 73 A' 29 A" 74 A' 75 A' 895 | 0.773 0.781 0.795 0.814 0.826 0.868 0.876 0.899 896 | 76 A' 30 A" 77 A' 78 A' 79 A' 80 A' 81 A' 82 A' 897 | 0.977 0.991 0.993 1.013 1.042 1.051 1.079 1.143 898 | 83 A' 31 A" 84 A' 85 A' 86 A' 87 A' 88 A' 32 A" 899 | 1.157 1.171 1.181 1.183 1.203 1.215 1.236 1.264 900 | 89 A' 90 A' 33 A" 91 A' 92 A' 34 A" 93 A' 35 A" 901 | 1.275 1.307 1.314 1.348 1.395 1.445 1.466 1.471 902 | 36 A" 37 A" 94 A' 95 A' 38 A" 39 A" 40 A" 96 A' 903 | 1.498 1.540 1.567 1.585 1.605 1.624 1.657 1.668 904 | 97 A' 41 A" 98 A' 99 A' 100 A' 42 A" 101 A' 43 A" 905 | 1.672 1.692 1.717 1.745 1.764 1.794 1.816 1.845 906 | 102 A' 103 A' 104 A' 105 A' 44 A" 106 A' 45 A" 107 A' 907 | 1.845 1.916 1.930 1.951 1.958 2.005 2.013 2.013 908 | 108 A' 109 A' 46 A" 110 A' 111 A' 47 A" 48 A" 112 A' 909 | 2.040 2.049 2.063 2.109 2.117 2.144 2.158 2.184 910 | 49 A" 113 A' 114 A' 50 A" 115 A' 116 A' 117 A' 51 A" 911 | 2.211 2.300 2.315 2.330 2.342 2.431 2.432 2.510 912 | 118 A' 119 A' 52 A" 120 A' 53 A" 121 A' 54 A" 122 A' 913 | 2.562 2.637 2.658 2.658 2.725 2.829 2.840 2.874 914 | 123 A' 124 A' 125 A' 55 A" 126 A' 127 A' 56 A" 128 A' 915 | 2.879 2.884 2.902 2.941 2.943 3.020 3.053 3.089 916 | 129 A' 130 A' 131 A' 57 A" 132 A' 133 A' 134 A' 58 A" 917 | 3.100 3.152 3.189 3.248 3.260 3.269 3.276 3.282 918 | 59 A" 135 A' 60 A" 136 A' 137 A' 138 A' 61 A" 139 A' 919 | 3.327 3.564 3.704 3.792 3.831 3.927 3.992 4.153 920 | 62 A" 140 A' 141 A' 142 A' 143 A' 144 A' 145 A' 146 A' 921 | 4.193 4.224 4.224 4.228 4.235 4.238 4.238 4.271 922 | 63 A" 64 A" 147 A' 65 A" 148 A' 66 A" 149 A' 67 A" 923 | 4.343 4.343 4.345 4.386 4.406 4.519 4.544 4.632 924 | 68 A" 150 A' 151 A' 152 A' 153 A' 69 A" 154 A' 155 A' 925 | 4.673 4.686 4.696 4.729 4.751 4.805 4.832 4.839 926 | 70 A" 156 A' 71 A" 157 A' 158 A' 159 A' 160 A' 161 A' 927 | 5.284 5.307 5.308 5.653 6.556 6.592 6.721 6.724 928 | 162 A' 72 A" 163 A' 164 A' 73 A" 165 A' 166 A' 74 A" 929 | 6.729 6.774 6.838 6.839 6.885 6.931 7.303 7.303 930 | 167 A' 75 A" 76 A" 168 A' 169 A' 170 A' 171 A' 77 A" 931 | 24.570 24.731 25.020 25.119 25.215 25.279 28.974 29.560 932 | 172 A' 173 A' 174 A' 175 A' 176 A' 177 A' 178 A' 78 A" 933 | 29.585 29.711 29.911 29.926 29.975 30.015 30.173 36.993 934 | 179 A' 180 A' 79 A" 181 A' 80 A" 182 A' 183 A' 184 A' 935 | 68.726 68.729 68.808 130.621 130.641 130.740 154.3651912.283 936 | 81 A" 185 A' 186 A' 82 A" 187 A' 188 A' 189 A' 190 A' 937 | -------------------------------------------------------------- 938 | 939 | Ground-State Mulliken Net Atomic Charges 940 | 941 | Atom Charge (a.u.) 942 | ---------------------------------------- 943 | 1 I 0.271214 944 | 2 C 0.469793 945 | 3 F -0.301753 946 | 4 F -0.301753 947 | 5 F -0.303385 948 | 6 N -0.671743 949 | 7 C 0.285283 950 | 8 H 0.156820 951 | 9 C 0.285439 952 | 10 H 0.156305 953 | 11 C -0.257270 954 | 12 H 0.130887 955 | 13 C 0.071776 956 | 14 H 0.134771 957 | 15 C -0.257306 958 | 16 H 0.130921 959 | ---------------------------------------- 960 | Sum of atomic charges = -0.000000 961 | 962 | ----------------------------------------------------------------- 963 | Cartesian Multipole Moments 964 | ----------------------------------------------------------------- 965 | Charge (ESU x 10^10) 966 | 0.0000 967 | Dipole Moment (Debye) 968 | X -10.7753 Y -0.0056 Z 0.0000 969 | Tot 10.7753 970 | Quadrupole Moments (Debye-Ang) 971 | XX -71.1739 XY -0.0230 YY -77.6973 972 | XZ 0.0000 YZ -0.0000 ZZ -89.4146 973 | Octopole Moments (Debye-Ang^2) 974 | XXX -71.6642 XXY -0.0182 XYY -1.3506 975 | YYY -1.9705 XXZ 0.0000 XYZ 0.0000 976 | YYZ -0.0000 XZZ 31.6412 YZZ 1.9437 977 | ZZZ 0.0000 978 | Hexadecapole Moments (Debye-Ang^3) 979 | XXXX -2787.4507 XXXY -0.0060 XXYY -548.5373 980 | XYYY -5.7998 YYYY -351.7126 XXXZ 0.0000 981 | XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 982 | XXZZ -622.4569 XYZZ 5.7397 YYZZ -98.9390 983 | XZZZ 0.0000 YZZZ -0.0000 ZZZZ -166.7127 984 | ----------------------------------------------------------------- 985 | 986 | Total job time: 11676.61s(wall), 115598.70s(cpu) 987 | Tue Jun 23 19:24:23 2015 988 | 989 | ************************************************************* 990 | * * 991 | * Thank you very much for using Q-Chem. Have a nice day. * 992 | * * 993 | ************************************************************* 994 | 995 | 996 | -------------------------------------------------------------------------------- /resources/data/awk.csv: -------------------------------------------------------------------------------- 1 | #dialect,year,authors 2 | awk,1977,"Alfred Aho, Peter Weinberger, Brian Kernighan" 3 | nawk,1985,"Brian Kernighan" 4 | mawk,1992,"Mike Brennan" 5 | gawk,1988,"Paul Rubin, Jay Fenlason, Richard Stallman" 6 | -------------------------------------------------------------------------------- /resources/data/money.csv: -------------------------------------------------------------------------------- 1 | # Starting balance, 99.98 2 | # Transfers: 3 | # Description ,change 4 | Transfer to 0001,-10.50 5 | Transfer from 1234,+12.99 6 | Transfer to 8879,-87.30 7 | Transfer to 4497,+11.33 8 | Transfer from 2299,-19.88 9 | -------------------------------------------------------------------------------- /resources/data/telephonelist: -------------------------------------------------------------------------------- 1 | Amelia 555-5553 1 2 | Anthony 555-3412 2 3 | Becky 555-7685 1 4 | Bill 555-1675 4 5 | Broderick 555-0542 5 6 | Camilla 555-2912 2 7 | Fabius 555-1234 0 8 | Julie 555-6699 3 9 | Martin 555-6480 1 10 | Samuel 555-3430 2 11 | Jean-Paul 555-2127 3 12 | -------------------------------------------------------------------------------- /resources/data/values.csv: -------------------------------------------------------------------------------- 1 | # The numbers represent measurements on different aperatus 2 | #AppNo Measurements 3 | 01 -0.080205:-0.071502:-0.070708:-0.080434:-0.087834:-0.087059:-0.073333 4 | 02 -0.092040:-0.084453:-0.089838:-0.074817:-0.087401:-0.085688:-0.079274 5 | 03 -0.047785:-0.059884:-0.043223:-0.046405:-0.039892:-0.056648:-0.038024 6 | 04 -0.078127:-0.076070:-0.073499:-0.070275:-0.095670:-0.084568:-0.086034 7 | 05 -0.097772:-0.095509:-0.094938:-0.083170:-0.091056:-0.079058:-0.093192 8 | 06 -0.088233:-0.073692:-0.071878:-0.097121:-0.068203:-0.074581:-0.072862 9 | 07 -0.085642:-0.092640:-0.091327:-0.068414:-0.068995:-0.077202:-0.091451 10 | 08 -0.082135:-0.085824:-0.096185:-0.093999:-0.075021:-0.096809:-0.076892 11 | 09 -0.070742:-0.091830:-0.080604:-0.082783:-0.090456:-0.094030:-0.082654 12 | 10 -0.096192:-0.067695:-0.071736:-0.085504:-0.073338:-0.093731:-0.067064 13 | 11 -0.092437:-0.076890:-0.066728:-0.074878:-0.095612:-0.081300:-0.093907 14 | 12 -0.071692:-0.094910:-0.068133:-0.077872:-0.081097:-0.067745:-0.069103 15 | 13 -0.080563:-0.089966:-0.096798:-0.067074:-0.096077:-0.080645:-0.066679 16 | 14 -0.097784:-0.093293:-0.088231:-0.071401:-0.095790:-0.074848:-0.068040 17 | -------------------------------------------------------------------------------- /resources/digitfile: -------------------------------------------------------------------------------- 1 | A line with only strings 2 | 12 3 | A line with more string 4 | 123.4 5 | Blubber di bladi da 6 | 1.759e+15 7 | -9.3e-5 8 | A misleading line+5 9 | 10 | empty 11 | 19e-5 is not properly formatted either. 12 | 1.5e+5da is a scientific number 13 | -1.34e+04 14 | -------------------------------------------------------------------------------- /resources/gutenberg/download.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | # download necessary book files from project gutenberg 3 | 4 | LIST="345 74 76 1232 1322 158 161 174 1952 2591 5200 844 8800 98" 5 | 6 | # Optionally verify these books are in the public domain in your country of residence 7 | # 345 - Dracula by Bram Stoker 8 | # 74 - The Adventures of Tom Sawyer by Mark Twain 9 | # 76 - Adventures of Huckleberry Finn by Mark Twain 10 | # 1232 - The Prince by Nicolo Machiavelli 11 | # 1322 - Leaves of Grass by Walt Whitman 12 | # 158 - Emma by Jane Austen 13 | # 161 - Sense and Sensibility by Jane Austen 14 | # 174 - The Picture of Dorian Gray by Oscar Wilde 15 | # 1952 - The Yellow Wallpaper by Charlotte Perkins Gilman 16 | # 2591 - Grimms’ Fairy Tales by Jacob Grimm and Wilhelm Grimm 17 | # 5200 - Metamorphosis by Franz Kafka 18 | # 844 - The Importance of Being Earnest -- A Trivial Comedy for Serious People by Oscar Wilde 19 | # 8800 - The Divine Comedy -- The Vision of Hell, Purgatory and Paradise by Dante Alighieri 20 | # 98 - A Tale of Two Cities -- A Story of the French Revolution by Charles Dickens 21 | 22 | # select a mirror from https://www.gutenberg.org/MIRRORS.ALL 23 | # as requested in https://www.gutenberg.org/policy/terms_of_use.html 24 | MIRROR=http://www.mirrorservice.org/sites/ftp.ibiblio.org/pub/docs/books/gutenberg/ 25 | 26 | #---- 27 | 28 | return_url() { 29 | #$1: id 30 | local URL=$MIRROR 31 | for ((i=0;i<${#1}-1;++i)) { 32 | URL="$URL/${1:$i:1}" 33 | } 34 | echo "$URL/$1/$1-0.txt" 35 | } 36 | 37 | verbose_sleep() { 38 | local WAIT_TIME=$1 39 | for ((;WAIT_TIME > 0; WAIT_TIME--)); do 40 | printf "\rSleeping for %5i secs." "${WAIT_TIME}" 41 | sleep 1 42 | done 43 | printf "\r" 44 | } 45 | 46 | for book in $LIST; do 47 | wget --continue $(return_url $book) -O "pg$book.txt" 48 | verbose_sleep $((5+RANDOM%10)) 49 | done 50 | -------------------------------------------------------------------------------- /resources/integers: -------------------------------------------------------------------------------- 1 | 40 2 | 400 3 | 50000000000000 4 | 40000000000000 5 | -10 6 | -------------------------------------------------------------------------------- /resources/matrices/3.mtx: -------------------------------------------------------------------------------- 1 | %%MatrixMarket matrix coordinate real symmetric 2 | 3 3 9 3 | 1 1 1 4 | 1 2 1 5 | 1 3 1 6 | 2 1 2 7 | 2 2 2 8 | 2 3 2 9 | 3 1 3 10 | 3 2 3 11 | 3 3 3 12 | -------------------------------------------------------------------------------- /resources/matrices/bcsstm01.mtx: -------------------------------------------------------------------------------- 1 | %%MatrixMarket matrix coordinate real symmetric 2 | 48 48 48 3 | 1 1 1.0000000000000e+02 4 | 2 2 1.0000000000000e+02 5 | 3 3 1.0000000000000e+02 6 | 4 4 0.0000000000000e+00 7 | 5 5 0.0000000000000e+00 8 | 6 6 0.0000000000000e+00 9 | 7 7 1.0000000000000e+02 10 | 8 8 1.0000000000000e+02 11 | 9 9 1.0000000000000e+02 12 | 10 10 0.0000000000000e+00 13 | 11 11 0.0000000000000e+00 14 | 12 12 0.0000000000000e+00 15 | 13 13 1.0000000000000e+02 16 | 14 14 1.0000000000000e+02 17 | 15 15 1.0000000000000e+02 18 | 16 16 0.0000000000000e+00 19 | 17 17 0.0000000000000e+00 20 | 18 18 0.0000000000000e+00 21 | 19 19 1.0000000000000e+02 22 | 20 20 1.0000000000000e+02 23 | 21 21 1.0000000000000e+02 24 | 22 22 0.0000000000000e+00 25 | 23 23 0.0000000000000e+00 26 | 24 24 0.0000000000000e+00 27 | 25 25 2.0000000000000e+02 28 | 26 26 2.0000000000000e+02 29 | 27 27 2.0000000000000e+02 30 | 28 28 0.0000000000000e+00 31 | 29 29 0.0000000000000e+00 32 | 30 30 0.0000000000000e+00 33 | 31 31 -2.0000000000000e+02 34 | 32 32 2.0000000000000e+02 35 | 33 33 2.0000000000000e+02 36 | 34 34 0.0000000000000e+00 37 | 35 35 0.0000000000000e+00 38 | 36 36 0.0000000000000e+00 39 | 37 37 2.0000000000000e+02 40 | 38 38 2.0000000000000e+02 41 | 39 39 2.0000000000000e+02 42 | 40 40 0.0000000000000e+00 43 | 41 41 0.0000000000000e+00 44 | 42 42 0.0000000000000e+00 45 | 43 43 2.0000000000000e+02 46 | 44 44 2.0000000000000e+02 47 | 45 45 2.0000000000000e+02 48 | 46 46 0.0000000000000e+00 49 | 47 47 0.0000000000000e+00 50 | 48 48 0.0000000000000e+00 51 | -------------------------------------------------------------------------------- /resources/matrices/lund_b.mtx: -------------------------------------------------------------------------------- 1 | %%MatrixMarket matrix coordinate real symmetric 2 | % This a real fine matrix we can process with awk 3 | 147 147 1293 4 | 1 1 7.6530615000000e+02 5 | 2 1 -2.8061230000000e+02 6 | 8 1 -3.8265308000000e+02 7 | 9 1 -4.7619047000000e+00 8 | 10 1 1.0204082000000e+02 9 | 11 1 4.8469385000000e+02 10 | 2 2 7.6530615000000e+02 11 | 3 2 -2.8061230000000e+02 12 | 9 2 -4.7619047000000e+00 13 | 10 2 1.0204082000000e+02 14 | 11 2 -3.8265308000000e+02 15 | 12 2 -4.7619047000000e+00 16 | 13 2 1.0204082000000e+02 17 | 14 2 4.8469385000000e+02 18 | 3 3 7.6530615000000e+02 19 | 4 3 -2.8061230000000e+02 20 | 12 3 -4.7619047000000e+00 21 | 13 3 1.0204082000000e+02 22 | 14 3 -3.8265308000000e+02 23 | 15 3 -4.7619047000000e+00 24 | 16 3 1.0204082000000e+02 25 | 17 3 4.8469385000000e+02 26 | 4 4 7.6530615000000e+02 27 | 5 4 -2.8061230000000e+02 28 | 15 4 -4.7619047000000e+00 29 | 16 4 1.0204082000000e+02 30 | 17 4 -3.8265308000000e+02 31 | 18 4 -4.7619047000000e+00 32 | 19 4 1.0204082000000e+02 33 | 20 4 4.8469385000000e+02 34 | 5 5 7.6530615000000e+02 35 | 6 5 -2.8061230000000e+02 36 | 18 5 -4.7619047000000e+00 37 | 19 5 1.0204082000000e+02 38 | 20 5 -3.8265308000000e+02 39 | 21 5 -4.7619047000000e+00 40 | 22 5 1.0204082000000e+02 41 | 23 5 4.8469385000000e+02 42 | 6 6 7.6530615000000e+02 43 | 7 6 -2.8061230000000e+02 44 | 21 6 -4.7619047000000e+00 45 | 22 6 1.0204082000000e+02 46 | 23 6 -3.8265308000000e+02 47 | 24 6 -4.7619047000000e+00 48 | 25 6 1.0204082000000e+02 49 | 26 6 4.8469385000000e+02 50 | 7 7 4.3367334000000e+02 51 | 24 7 -4.7619047000000e+00 52 | 25 7 1.0204082000000e+02 53 | 26 7 -3.8265308000000e+02 54 | 27 7 -2.3809519000000e+00 55 | 28 7 5.1020401000000e+01 56 | 8 8 1.8877549000000e+03 57 | 9 8 5.5952377000000e+01 58 | 10 8 -2.8061230000000e+02 59 | 11 8 -3.0612256000000e+02 60 | 29 8 7.6530609000000e+01 61 | 9 9 2.2666672000000e+01 62 | 10 9 -4.7683716000000e-07 63 | 11 9 -1.1920929000000e-07 64 | 12 9 -1.0888889000000e+01 65 | 13 9 4.7683716000000e-07 66 | 14 9 -5.5952377000000e+01 67 | 29 9 -3.2142853000000e+01 68 | 30 9 -2.2222221000000e-01 69 | 31 9 4.7619047000000e+00 70 | 32 9 3.6904755000000e+01 71 | 10 10 1.5306123000000e+03 72 | 11 10 7.6530615000000e+02 73 | 12 10 4.7683716000000e-07 74 | 13 10 -5.6122437000000e+02 75 | 14 10 -2.8061230000000e+02 76 | 29 10 -3.8265308000000e+02 77 | 30 10 -4.7619047000000e+00 78 | 31 10 1.0204082000000e+02 79 | 32 10 4.8469385000000e+02 80 | 11 11 3.7755100000000e+03 81 | 12 11 5.5952377000000e+01 82 | 13 11 -2.8061230000000e+02 83 | 14 11 -3.0612256000000e+02 84 | 29 11 -7.1428564000000e+02 85 | 30 11 -3.6904755000000e+01 86 | 31 11 4.8469385000000e+02 87 | 32 11 1.5306122000000e+02 88 | 12 12 2.2666672000000e+01 89 | 13 12 2.8610229000000e-06 90 | 14 12 3.5762787000000e-07 91 | 15 12 -1.0888889000000e+01 92 | 16 12 -2.8610229000000e-06 93 | 17 12 -5.5952377000000e+01 94 | 30 12 -2.2222221000000e-01 95 | 31 12 4.7619047000000e+00 96 | 32 12 -3.2142853000000e+01 97 | 33 12 -2.2222221000000e-01 98 | 34 12 4.7619047000000e+00 99 | 35 12 3.6904755000000e+01 100 | 13 13 1.5306123000000e+03 101 | 14 13 7.6530615000000e+02 102 | 15 13 -2.8610229000000e-06 103 | 16 13 -5.6122437000000e+02 104 | 17 13 -2.8061230000000e+02 105 | 30 13 -4.7619047000000e+00 106 | 31 13 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5.5555534000000e+00 1297 | -------------------------------------------------------------------------------- /resources/testfile: -------------------------------------------------------------------------------- 1 | some words 2 | any data 3 | some further words 4 | somer morer things 5 | more other thing 6 | even more data 7 | --------------------------------------------------------------------------------