Changes between Initial Version and Version 1 of Ticket #17495


Ignore:
Timestamp:
Apr 28, 2025, 10:39:39 AM (6 months ago)
Author:
Eric Pettersen
Comment:

Legend:

Unmodified
Added
Removed
Modified

  • Ticket #17495

    • Property Component Unassigned → Third Party
    • Property Owner set to Tony Schaefer
    • Property Platform → all
    • Property Project → ChimeraX
    • Property Status new → assigned
    • Property Summary ChimeraX bug report submission → Read ORCA output: first arg of complex() is None

  • Ticket #17495 – Description

    initial v1  
    21362136WARNING AaronTools.fileIO.FileReader.read_orca_out 
    21372137|115> H -9.00007200 -1.60179900 0.93100900 
    2138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2139 |116> H -9.04272600 -1.73948800 -0.83784000 
    2140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2141 |117> H 4.10203900 -5.33735500 -0.27421900 
    2142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2143 |118> H 4.50903000 -6.63656700 1.81428700 
    2144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2145 |119> H 3.95621500 -5.63840900 4.02143900 
    2146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2147 |120> H 2.99892500 -3.34763200 4.14052900 
    2148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2149 |121> H 2.59819800 -2.06290200 2.07133700 
    2150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2151 |122> * 
    2152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2153 |123> 
    2154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2155 |124> 
    2156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2157 |125> 
    2158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2159 the following data has been read: error, multiplicity, opt_steps, 
    2160 scf_energy, n_alpha, n_beta 
    2161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2162 an error occured while reading the ORCA output file 
    2163  
    2164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2165 an error occured while reading the ORCA output file 
    2166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2167 last line read: 
    2168 \-------------------------------------------------------------------------------- 
    2169  
    2170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2171 the following data has been read: error, multiplicity, opt_steps, 
    2172 scf_energy, n_alpha, n_beta 
    2173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2174 INPUT FILE 
    2175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2176  
    2177 ================================================================================ 
    2178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2179 NAME = hxf.inp 
    2180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2181 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    2182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2183 | 2> %maxcore 230000 
    2184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2185 | 3> %pal nprocs 24 end 
    2186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2187 | 4> %basis 
    2188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2189 | 5> end 
    2190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2191 | 6> %tddft 
    2192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2193 | 7> nroots=5 
    2194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2195 | 8> TDA false 
    2196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2197 | 9> dosoc true 
    2198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2199 | 10> printlevel 3 
    2200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2201 | 11> end 
    2202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2203 | 12> * xyz 0 1 
    2204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2205 | 13> C 1.64409500 4.31967000 0.47598700 
    2206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2207 | 14> C 2.88006300 3.66435400 0.31572700 
    2208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2209 | 15> C 2.91705300 2.29386800 0.06506300 
    2210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2211 | 16> C 1.69069100 1.60259600 -0.02634400 
    2212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2213 | 17> C 0.42531800 2.18581300 0.08936900 
    2214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2215 | 18> C 0.45737000 3.57015100 0.36026900 
    2216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2217 | 19> C 3.96753200 1.30283700 -0.14268100 
    2218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2219 | 20> C 3.30955600 0.06783600 -0.33624500 
    2220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2221 | 21> N 1.93184300 0.25723600 -0.26083200 
    2222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2223 | 22> C 5.36247800 1.33320100 -0.18527700 
    2224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2225 | 23> C 6.09374300 0.15731200 -0.42307300 
    2226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2227 | 24> C 5.39015300 -1.04960500 -0.61101800 
    2228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2229 | 25> C 3.99388300 -1.12086700 -0.56238500 
    2230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2231 | 26> C 0.95279800 -0.71432400 -0.39652900 
    2232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2233 | 27> C 1.32317300 -2.05141500 -0.64944600 
    2234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2235 | 28> C 0.28775000 -2.97355000 -0.84934100 
    2236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2237 | 29> C -1.04713500 -2.62353800 -0.73129800 
    2238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2239 | 30> C -1.40323200 -1.30278400 -0.40318500 
    2240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2241 | 31> C -0.40535300 -0.29009800 -0.28388400 
    2242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2243 | 32> C 1.55478200 5.83184700 0.77225400 
    2244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2245 | 33> C 7.63429500 0.14147500 -0.48630500 
    2246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2247 | 34> C 8.18484100 -0.81274900 0.60032900 
    2248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2249 | 35> C 8.08751900 -0.35258800 -1.88084900 
    2250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2251 | 36> C 8.24369400 1.53634100 -0.24954900 
    2252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2253 | 37> C 2.94211500 6.49684300 0.85572200 
    2254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2255 | 38> C 0.83672700 6.05313300 2.12483300 
    2256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2257 | 39> C 0.75745200 6.53455000 -0.35236100 
    2258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2259 | 40> B -0.76703000 1.20971400 -0.10601300 
    2260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2261 | 41> N -2.73864100 -0.93134000 -0.22992400 
    2262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2263 | 42> C -3.91673100 -1.72137200 -0.14115800 
    2264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2265 | 43> C -5.03918500 -0.85873000 -0.14440200 
    2266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2267 | 44> C -4.53452700 0.50156700 -0.18992200 
    2268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2269 | 45> C -3.12777300 0.40937000 -0.20496000 
    2270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2271 | 46> C -5.12531800 1.75829900 -0.20162400 
    2272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2273 | 47> C -4.32773200 2.92206900 -0.22179400 
    2274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2275 | 48> C -2.93472700 2.77288000 -0.20487900 
    2276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2277 | 49> C -2.27686400 1.51994600 -0.18055300 
    2278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2279 | 50> C -4.10754500 -3.09581600 0.02148300 
    2280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2281 | 51> C -5.41155700 -3.57900500 0.11093100 
    2282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2283 | 52> C -6.54907000 -2.74784700 0.05980000 
    2284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2285 | 53> C -6.33569700 -1.37145000 -0.05627500 
    2286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2287 | 54> C -5.01719300 4.30085100 -0.25431400 
    2288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2289 | 55> C -5.89419000 4.40912300 -1.52446000 
    2290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2291 | 56> C -5.90947700 4.46193300 0.99949800 
    2292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2293 | 57> C -4.00789400 5.46482500 -0.27240000 
    2294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2295 | 58> C -7.95413800 -3.37105400 0.15258800 
    2296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2297 | 59> C -8.09302800 -4.14329100 1.48610200 
    2298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2299 | 60> C -8.16178600 -4.34816800 -1.02887900 
    2300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2301 | 61> C -9.06798200 -2.30852100 0.09733400 
    2302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2303 | 62> P 3.04684700 -2.65826800 -0.78634600 
    2304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2305 | 63> C 3.33071900 -3.62300600 0.76076000 
    2306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2307 | 64> C 3.86809900 -4.91240500 0.69724300 
    2308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2309 | 65> C 4.09252000 -5.63509900 1.87066900 
    2310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2311 | 66> C 3.78173600 -5.07452700 3.10958300 
    2312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2313 | 67> C 3.24373200 -3.78670200 3.17783700 
    2314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2315 | 68> C 3.01853200 -3.06264000 2.00889200 
    2316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2317 | 69> S 3.45847100 -3.68798600 -2.42240900 
    2318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2319 | 70> H 3.80892100 4.21743600 0.39053100 
    2320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2321 | 71> H -0.48484500 4.08660600 0.50139500 
    2322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2323 | 72> H 5.87522000 2.27602400 -0.03652800 
    2324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2325 | 73> H 5.93914100 -1.96351600 -0.81300900 
    2326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2327 | 74> H 0.54129700 -3.99257600 -1.12671400 
    2328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2329 | 75> H -1.80125600 -3.36276400 -0.95011000 
    2330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2331 | 76> H 9.27972100 -0.83729900 0.56536700 
    2332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2333 | 77> H 7.88399800 -0.48307600 1.60018100 
    2334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2335 | 78> H 7.82589300 -1.83696900 0.46476200 
    2336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2337 | 79> H 9.18155200 -0.37521800 -1.93824600 
    2338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2339 | 80> H 7.71890800 0.31038000 -2.67015200 
    2340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2341 | 81> H 7.72186200 -1.36041900 -2.09628500 
    2342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2343 | 82> H 9.33514500 1.47328900 -0.30196900 
    2344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2345 | 83> H 7.98436700 1.93352700 0.73751800 
    2346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2347 | 84> H 7.92041800 2.25824000 -1.00675900 
    2348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2349 | 85> H 3.55357700 6.06872500 1.65689200 
    2350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2351 | 86> H 2.82598000 7.56460600 1.06681500 
    2352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2353 | 87> H 3.49562200 6.40640500 -0.08474400 
    2354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2355 | 88> H 1.38568300 5.57498800 2.94261700 
    2356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2357 | 89> H 0.76170700 7.12380300 2.34596700 
    2358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2359 | 90> H -0.17740200 5.64323100 2.12046100 
    2360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2361 | 91> H 1.24226800 6.39187500 -1.32353400 
    2362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2363 | 92> H 0.69299000 7.61130600 -0.15906300 
    2364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2365 | 93> H -0.26373300 6.15052400 -0.43026000 
    2366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2367 | 94> H -6.20817200 1.84066800 -0.19946400 
    2368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2369 | 95> H -2.31962400 3.66160200 -0.22504900 
    2370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2371 | 96> H -3.28500400 -3.78914500 0.12133900 
    2372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2373 | 97> H -5.54037700 -4.64957700 0.23480500 
    2374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2375 | 98> H -7.17072200 -0.68067300 -0.06543100 
    2376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2377 | 99> H -6.66543200 3.63372300 -1.55502300 
    2378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2379 |100> H -6.39886200 5.38118900 -1.55873300 
    2380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2381 |101> H -5.28599500 4.30970100 -2.42932600 
    2382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2383 |102> H -5.31303500 4.39720000 1.91536600 
    2384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2385 |103> H -6.68420900 3.69112700 1.05177100 
    2386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2387 |104> H -6.41126500 5.43602600 0.98848500 
    2388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2389 |105> H -3.37389500 5.46902200 0.62044900 
    2390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2391 |106> H -3.36039000 5.43069500 -1.15470800 
    2392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2393 |107> H -4.54644300 6.41758700 -0.29671100 
    2394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2395 |108> H -9.09080900 -4.58918900 1.56558600 
    2396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2397 |109> H -7.94978600 -3.47567200 2.34188100 
    2398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2399 |110> H -7.36165100 -4.95264000 1.56880400 
    2400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2401 |111> H -9.15405400 -4.80968600 -0.97247900 
    2402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2403 |112> H -8.08400100 -3.82537000 -1.98764700 
    2404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2405 |113> H -7.42023200 -5.15249800 -1.02683600 
    2406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2407 |114> H -10.04592100 -2.79636400 0.15904900 
    2408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2409 |115> H -9.00007200 -1.60179900 0.93100900 
    2410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2411 |116> H -9.04272600 -1.73948800 -0.83784000 
    2412 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2413 |117> H 4.10203900 -5.33735500 -0.27421900 
    2414 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2415 |118> H 4.50903000 -6.63656700 1.81428700 
    2416 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2417 |119> H 3.95621500 -5.63840900 4.02143900 
    2418 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2419 |120> H 2.99892500 -3.34763200 4.14052900 
    2420 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2421 |121> H 2.59819800 -2.06290200 2.07133700 
    2422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2423 |122> * 
    2424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2425 |123> 
    2426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2427 |124> 
    2428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2429 |125> 
    2430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2431 the following data has been read: error, multiplicity, opt_steps, 
    2432 scf_energy, n_alpha, n_beta 
    2433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2434 an error occured while reading the ORCA output file 
    2435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2436 last line read: 
    2437 \-------------------------------------------------------------------------------- 
    2438  
    2439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2440 the following data has been read: error, multiplicity, opt_steps, 
    2441 scf_energy, n_alpha, n_beta 
    2442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2443 INPUT FILE 
    2444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2445  
    2446 ================================================================================ 
    2447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2448 NAME = hxf.inp 
    2449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2450 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    2451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2452 | 2> %maxcore 230000 
    2453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2454 | 3> %pal nprocs 24 end 
    2455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2456 | 4> %basis 
    2457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2458 | 5> end 
    2459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2460 | 6> %tddft 
    2461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2462 | 7> nroots=5 
    2463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2464 | 8> TDA false 
    2465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2466 | 9> dosoc true 
    2467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2468 | 10> printlevel 3 
    2469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2470 | 11> end 
    2471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2472 | 12> * xyz 0 1 
    2473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2474 | 13> C 1.64409500 4.31967000 0.47598700 
    2475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2476 | 14> C 2.88006300 3.66435400 0.31572700 
    2477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2478 | 15> C 2.91705300 2.29386800 0.06506300 
    2479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2480 | 16> C 1.69069100 1.60259600 -0.02634400 
    2481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2482 | 17> C 0.42531800 2.18581300 0.08936900 
    2483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2484 | 18> C 0.45737000 3.57015100 0.36026900 
    2485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2486 | 19> C 3.96753200 1.30283700 -0.14268100 
    2487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2488 | 20> C 3.30955600 0.06783600 -0.33624500 
    2489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2490 | 21> N 1.93184300 0.25723600 -0.26083200 
    2491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2492 | 22> C 5.36247800 1.33320100 -0.18527700 
    2493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2494 | 23> C 6.09374300 0.15731200 -0.42307300 
    2495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2496 | 24> C 5.39015300 -1.04960500 -0.61101800 
    2497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2498 | 25> C 3.99388300 -1.12086700 -0.56238500 
    2499 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2500 | 26> C 0.95279800 -0.71432400 -0.39652900 
    2501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2502 | 27> C 1.32317300 -2.05141500 -0.64944600 
    2503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2504 | 28> C 0.28775000 -2.97355000 -0.84934100 
    2505 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2506 | 29> C -1.04713500 -2.62353800 -0.73129800 
    2507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2508 | 30> C -1.40323200 -1.30278400 -0.40318500 
    2509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2510 | 31> C -0.40535300 -0.29009800 -0.28388400 
    2511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2512 | 32> C 1.55478200 5.83184700 0.77225400 
    2513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2514 | 33> C 7.63429500 0.14147500 -0.48630500 
    2515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2516 | 34> C 8.18484100 -0.81274900 0.60032900 
    2517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2518 | 35> C 8.08751900 -0.35258800 -1.88084900 
    2519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2520 | 36> C 8.24369400 1.53634100 -0.24954900 
    2521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2522 | 37> C 2.94211500 6.49684300 0.85572200 
    2523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2524 | 38> C 0.83672700 6.05313300 2.12483300 
    2525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2526 | 39> C 0.75745200 6.53455000 -0.35236100 
    2527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2528 | 40> B -0.76703000 1.20971400 -0.10601300 
    2529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2530 | 41> N -2.73864100 -0.93134000 -0.22992400 
    2531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2532 | 42> C -3.91673100 -1.72137200 -0.14115800 
    2533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2534 | 43> C -5.03918500 -0.85873000 -0.14440200 
    2535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2536 | 44> C -4.53452700 0.50156700 -0.18992200 
    2537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2538 | 45> C -3.12777300 0.40937000 -0.20496000 
    2539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2540 | 46> C -5.12531800 1.75829900 -0.20162400 
    2541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2542 | 47> C -4.32773200 2.92206900 -0.22179400 
    2543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2544 | 48> C -2.93472700 2.77288000 -0.20487900 
    2545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2546 | 49> C -2.27686400 1.51994600 -0.18055300 
    2547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2548 | 50> C -4.10754500 -3.09581600 0.02148300 
    2549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2550 | 51> C -5.41155700 -3.57900500 0.11093100 
    2551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2552 | 52> C -6.54907000 -2.74784700 0.05980000 
    2553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2554 | 53> C -6.33569700 -1.37145000 -0.05627500 
    2555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2556 | 54> C -5.01719300 4.30085100 -0.25431400 
    2557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2558 | 55> C -5.89419000 4.40912300 -1.52446000 
    2559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2560 | 56> C -5.90947700 4.46193300 0.99949800 
    2561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2562 | 57> C -4.00789400 5.46482500 -0.27240000 
    2563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2564 | 58> C -7.95413800 -3.37105400 0.15258800 
    2565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2566 | 59> C -8.09302800 -4.14329100 1.48610200 
    2567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2568 | 60> C -8.16178600 -4.34816800 -1.02887900 
    2569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2570 | 61> C -9.06798200 -2.30852100 0.09733400 
    2571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2572 | 62> P 3.04684700 -2.65826800 -0.78634600 
    2573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2574 | 63> C 3.33071900 -3.62300600 0.76076000 
    2575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2576 | 64> C 3.86809900 -4.91240500 0.69724300 
    2577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2578 | 65> C 4.09252000 -5.63509900 1.87066900 
    2579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2580 | 66> C 3.78173600 -5.07452700 3.10958300 
    2581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2582 | 67> C 3.24373200 -3.78670200 3.17783700 
    2583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2584 | 68> C 3.01853200 -3.06264000 2.00889200 
    2585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2586 | 69> S 3.45847100 -3.68798600 -2.42240900 
    2587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2588 | 70> H 3.80892100 4.21743600 0.39053100 
    2589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2590 | 71> H -0.48484500 4.08660600 0.50139500 
    2591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2592 | 72> H 5.87522000 2.27602400 -0.03652800 
    2593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2594 | 73> H 5.93914100 -1.96351600 -0.81300900 
    2595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2596 | 74> H 0.54129700 -3.99257600 -1.12671400 
    2597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2598 | 75> H -1.80125600 -3.36276400 -0.95011000 
    2599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2600 | 76> H 9.27972100 -0.83729900 0.56536700 
    2601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2602 | 77> H 7.88399800 -0.48307600 1.60018100 
    2603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2604 | 78> H 7.82589300 -1.83696900 0.46476200 
    2605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2606 | 79> H 9.18155200 -0.37521800 -1.93824600 
    2607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2608 | 80> H 7.71890800 0.31038000 -2.67015200 
    2609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2610 | 81> H 7.72186200 -1.36041900 -2.09628500 
    2611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2612 | 82> H 9.33514500 1.47328900 -0.30196900 
    2613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2614 | 83> H 7.98436700 1.93352700 0.73751800 
    2615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2616 | 84> H 7.92041800 2.25824000 -1.00675900 
    2617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2618 | 85> H 3.55357700 6.06872500 1.65689200 
    2619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2620 | 86> H 2.82598000 7.56460600 1.06681500 
    2621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2622 | 87> H 3.49562200 6.40640500 -0.08474400 
    2623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2624 | 88> H 1.38568300 5.57498800 2.94261700 
    2625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2626 | 89> H 0.76170700 7.12380300 2.34596700 
    2627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2628 | 90> H -0.17740200 5.64323100 2.12046100 
    2629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2630 | 91> H 1.24226800 6.39187500 -1.32353400 
    2631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2632 | 92> H 0.69299000 7.61130600 -0.15906300 
    2633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2634 | 93> H -0.26373300 6.15052400 -0.43026000 
    2635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2636 | 94> H -6.20817200 1.84066800 -0.19946400 
    2637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2638 | 95> H -2.31962400 3.66160200 -0.22504900 
    2639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2640 | 96> H -3.28500400 -3.78914500 0.12133900 
    2641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2642 | 97> H -5.54037700 -4.64957700 0.23480500 
    2643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2644 | 98> H -7.17072200 -0.68067300 -0.06543100 
    2645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2646 | 99> H -6.66543200 3.63372300 -1.55502300 
    2647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2648 |100> H -6.39886200 5.38118900 -1.55873300 
    2649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2650 |101> H -5.28599500 4.30970100 -2.42932600 
    2651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2652 |102> H -5.31303500 4.39720000 1.91536600 
    2653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2654 |103> H -6.68420900 3.69112700 1.05177100 
    2655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2656 |104> H -6.41126500 5.43602600 0.98848500 
    2657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2658 |105> H -3.37389500 5.46902200 0.62044900 
    2659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2660 |106> H -3.36039000 5.43069500 -1.15470800 
    2661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2662 |107> H -4.54644300 6.41758700 -0.29671100 
    2663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2664 |108> H -9.09080900 -4.58918900 1.56558600 
    2665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2666 |109> H -7.94978600 -3.47567200 2.34188100 
    2667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2668 |110> H -7.36165100 -4.95264000 1.56880400 
    2669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2670 |111> H -9.15405400 -4.80968600 -0.97247900 
    2671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2672 |112> H -8.08400100 -3.82537000 -1.98764700 
    2673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2674 |113> H -7.42023200 -5.15249800 -1.02683600 
    2675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2676 |114> H -10.04592100 -2.79636400 0.15904900 
    2677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2678 |115> H -9.00007200 -1.60179900 0.93100900 
    2679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2680 |116> H -9.04272600 -1.73948800 -0.83784000 
    2681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2682 |117> H 4.10203900 -5.33735500 -0.27421900 
    2683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2684 |118> H 4.50903000 -6.63656700 1.81428700 
    2685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2686 |119> H 3.95621500 -5.63840900 4.02143900 
    2687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2688 |120> H 2.99892500 -3.34763200 4.14052900 
    2689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2690 |121> H 2.59819800 -2.06290200 2.07133700 
    2691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2692 |122> * 
    2693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2694 |123> 
    2695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2696 |124> 
    2697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2698 |125> 
    2699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2700 the following data has been read: error, multiplicity, opt_steps, 
    2701 scf_energy, n_alpha, n_beta 
    2702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2703 an error occured while reading the ORCA output file 
    2704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2705 last line read: 
    2706 \-------------------------------------------------------------------------------- 
    2707  
    2708  
    2709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2710 an error occured while reading the ORCA output file 
    2711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2712 last line read: 
    2713 \-------------------------------------------------------------------------------- 
    2714  
    2715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2716 the following data has been read: error, multiplicity, opt_steps, 
    2717 scf_energy, n_alpha, n_beta 
    2718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2719 INPUT FILE 
    2720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2721  
    2722 ================================================================================ 
    2723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2724 NAME = hxf.inp 
    2725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2726 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    2727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2728 | 2> %maxcore 230000 
    2729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2730 | 3> %pal nprocs 24 end 
    2731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2732 | 4> %basis 
    2733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2734 | 5> end 
    2735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2736 | 6> %tddft 
    2737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2738 | 7> nroots=5 
    2739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2740 | 8> TDA false 
    2741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2742 | 9> dosoc true 
    2743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2744 | 10> printlevel 3 
    2745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2746 | 11> end 
    2747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2748 | 12> * xyz 0 1 
    2749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2750 | 13> C 1.64409500 4.31967000 0.47598700 
    2751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2752 | 14> C 2.88006300 3.66435400 0.31572700 
    2753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2754 | 15> C 2.91705300 2.29386800 0.06506300 
    2755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2756 | 16> C 1.69069100 1.60259600 -0.02634400 
    2757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2758 | 17> C 0.42531800 2.18581300 0.08936900 
    2759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2760 | 18> C 0.45737000 3.57015100 0.36026900 
    2761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2762 | 19> C 3.96753200 1.30283700 -0.14268100 
    2763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2764 | 20> C 3.30955600 0.06783600 -0.33624500 
    2765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2766 | 21> N 1.93184300 0.25723600 -0.26083200 
    2767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2768 | 22> C 5.36247800 1.33320100 -0.18527700 
    2769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2770 | 23> C 6.09374300 0.15731200 -0.42307300 
    2771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2772 | 24> C 5.39015300 -1.04960500 -0.61101800 
    2773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2774 | 25> C 3.99388300 -1.12086700 -0.56238500 
    2775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2776 | 26> C 0.95279800 -0.71432400 -0.39652900 
    2777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2778 | 27> C 1.32317300 -2.05141500 -0.64944600 
    2779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2780 | 28> C 0.28775000 -2.97355000 -0.84934100 
    2781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2782 | 29> C -1.04713500 -2.62353800 -0.73129800 
    2783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2784 | 30> C -1.40323200 -1.30278400 -0.40318500 
    2785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2786 | 31> C -0.40535300 -0.29009800 -0.28388400 
    2787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2788 | 32> C 1.55478200 5.83184700 0.77225400 
    2789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2790 | 33> C 7.63429500 0.14147500 -0.48630500 
    2791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2792 | 34> C 8.18484100 -0.81274900 0.60032900 
    2793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2794 | 35> C 8.08751900 -0.35258800 -1.88084900 
    2795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2796 | 36> C 8.24369400 1.53634100 -0.24954900 
    2797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2798 | 37> C 2.94211500 6.49684300 0.85572200 
    2799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2800 | 38> C 0.83672700 6.05313300 2.12483300 
    2801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2802 | 39> C 0.75745200 6.53455000 -0.35236100 
    2803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2804 | 40> B -0.76703000 1.20971400 -0.10601300 
    2805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2806 | 41> N -2.73864100 -0.93134000 -0.22992400 
    2807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2808 | 42> C -3.91673100 -1.72137200 -0.14115800 
    2809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2810 | 43> C -5.03918500 -0.85873000 -0.14440200 
    2811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2812 | 44> C -4.53452700 0.50156700 -0.18992200 
    2813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2814 | 45> C -3.12777300 0.40937000 -0.20496000 
    2815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2816 | 46> C -5.12531800 1.75829900 -0.20162400 
    2817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2818 | 47> C -4.32773200 2.92206900 -0.22179400 
    2819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2820 | 48> C -2.93472700 2.77288000 -0.20487900 
    2821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2822 | 49> C -2.27686400 1.51994600 -0.18055300 
    2823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2824 | 50> C -4.10754500 -3.09581600 0.02148300 
    2825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2826 | 51> C -5.41155700 -3.57900500 0.11093100 
    2827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2828 | 52> C -6.54907000 -2.74784700 0.05980000 
    2829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2830 | 53> C -6.33569700 -1.37145000 -0.05627500 
    2831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2832 | 54> C -5.01719300 4.30085100 -0.25431400 
    2833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2834 | 55> C -5.89419000 4.40912300 -1.52446000 
    2835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2836 | 56> C -5.90947700 4.46193300 0.99949800 
    2837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2838 | 57> C -4.00789400 5.46482500 -0.27240000 
    2839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2840 | 58> C -7.95413800 -3.37105400 0.15258800 
    2841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2842 | 59> C -8.09302800 -4.14329100 1.48610200 
    2843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2844 | 60> C -8.16178600 -4.34816800 -1.02887900 
    2845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2846 | 61> C -9.06798200 -2.30852100 0.09733400 
    2847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2848 | 62> P 3.04684700 -2.65826800 -0.78634600 
    2849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2850 | 63> C 3.33071900 -3.62300600 0.76076000 
    2851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2852 | 64> C 3.86809900 -4.91240500 0.69724300 
    2853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2854 | 65> C 4.09252000 -5.63509900 1.87066900 
    2855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2856 | 66> C 3.78173600 -5.07452700 3.10958300 
    2857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2858 | 67> C 3.24373200 -3.78670200 3.17783700 
    2859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2860 | 68> C 3.01853200 -3.06264000 2.00889200 
    2861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2862 | 69> S 3.45847100 -3.68798600 -2.42240900 
    2863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2864 | 70> H 3.80892100 4.21743600 0.39053100 
    2865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2866 | 71> H -0.48484500 4.08660600 0.50139500 
    2867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2868 | 72> H 5.87522000 2.27602400 -0.03652800 
    2869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2870 | 73> H 5.93914100 -1.96351600 -0.81300900 
    2871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2872 | 74> H 0.54129700 -3.99257600 -1.12671400 
    2873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2874 | 75> H -1.80125600 -3.36276400 -0.95011000 
    2875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2876 | 76> H 9.27972100 -0.83729900 0.56536700 
    2877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2878 | 77> H 7.88399800 -0.48307600 1.60018100 
    2879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2880 | 78> H 7.82589300 -1.83696900 0.46476200 
    2881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2882 | 79> H 9.18155200 -0.37521800 -1.93824600 
    2883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2884 | 80> H 7.71890800 0.31038000 -2.67015200 
    2885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2886 | 81> H 7.72186200 -1.36041900 -2.09628500 
    2887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2888 | 82> H 9.33514500 1.47328900 -0.30196900 
    2889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2890 | 83> H 7.98436700 1.93352700 0.73751800 
    2891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2892 | 84> H 7.92041800 2.25824000 -1.00675900 
    2893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2894 | 85> H 3.55357700 6.06872500 1.65689200 
    2895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2896 | 86> H 2.82598000 7.56460600 1.06681500 
    2897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2898 | 87> H 3.49562200 6.40640500 -0.08474400 
    2899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2900 | 88> H 1.38568300 5.57498800 2.94261700 
    2901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2902 | 89> H 0.76170700 7.12380300 2.34596700 
    2903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2904 | 90> H -0.17740200 5.64323100 2.12046100 
    2905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2906 | 91> H 1.24226800 6.39187500 -1.32353400 
    2907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2908 | 92> H 0.69299000 7.61130600 -0.15906300 
    2909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2910 | 93> H -0.26373300 6.15052400 -0.43026000 
    2911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2912 | 94> H -6.20817200 1.84066800 -0.19946400 
    2913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2914 | 95> H -2.31962400 3.66160200 -0.22504900 
    2915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2916 | 96> H -3.28500400 -3.78914500 0.12133900 
    2917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2918 | 97> H -5.54037700 -4.64957700 0.23480500 
    2919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2920 | 98> H -7.17072200 -0.68067300 -0.06543100 
    2921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2922 | 99> H -6.66543200 3.63372300 -1.55502300 
    2923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2924 |100> H -6.39886200 5.38118900 -1.55873300 
    2925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2926 |101> H -5.28599500 4.30970100 -2.42932600 
    2927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2928 |102> H -5.31303500 4.39720000 1.91536600 
    2929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2930 |103> H -6.68420900 3.69112700 1.05177100 
    2931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2932 |104> H -6.41126500 5.43602600 0.98848500 
    2933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2934 |105> H -3.37389500 5.46902200 0.62044900 
    2935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2936 |106> H -3.36039000 5.43069500 -1.15470800 
    2937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2938 |107> H -4.54644300 6.41758700 -0.29671100 
    2939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2940 |108> H -9.09080900 -4.58918900 1.56558600 
    2941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2942 |109> H -7.94978600 -3.47567200 2.34188100 
    2943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2944 |110> H -7.36165100 -4.95264000 1.56880400 
    2945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2946 |111> H -9.15405400 -4.80968600 -0.97247900 
    2947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2948 |112> H -8.08400100 -3.82537000 -1.98764700 
    2949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2950 |113> H -7.42023200 -5.15249800 -1.02683600 
    2951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2952 |114> H -10.04592100 -2.79636400 0.15904900 
    2953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2954 |115> H -9.00007200 -1.60179900 0.93100900 
    2955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2956 |116> H -9.04272600 -1.73948800 -0.83784000 
    2957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2958 |117> H 4.10203900 -5.33735500 -0.27421900 
    2959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2960 |118> H 4.50903000 -6.63656700 1.81428700 
    2961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2962 |119> H 3.95621500 -5.63840900 4.02143900 
    2963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2964 |120> H 2.99892500 -3.34763200 4.14052900 
    2965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2966 |121> H 2.59819800 -2.06290200 2.07133700 
    2967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2968 |122> * 
    2969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2970 |123> 
    2971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2972 |124> 
    2973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2974 |125> 
    2975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2976 the following data has been read: error, multiplicity, opt_steps, 
    2977 scf_energy, n_alpha, n_beta 
    2978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2979 an error occured while reading the ORCA output file 
    2980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2981 last line read: 
    2982 \-------------------------------------------------------------------------------- 
    2983  
    2984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2985 the following data has been read: error, multiplicity, opt_steps, 
    2986 scf_energy, n_alpha, n_beta 
    2987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2988 INPUT FILE 
    2989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2990  
    2991 ================================================================================ 
    2992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2993 NAME = hxf.inp 
    2994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2995 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    2996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2997 | 2> %maxcore 230000 
    2998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    2999 | 3> %pal nprocs 24 end 
    3000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3001 | 4> %basis 
    3002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3003 | 5> end 
    3004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3005 | 6> %tddft 
    3006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3007 | 7> nroots=5 
    3008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3009 | 8> TDA false 
    3010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3011 | 9> dosoc true 
    3012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3013 | 10> printlevel 3 
    3014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3015 | 11> end 
    3016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3017 | 12> * xyz 0 1 
    3018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3019 | 13> C 1.64409500 4.31967000 0.47598700 
    3020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3021 | 14> C 2.88006300 3.66435400 0.31572700 
    3022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3023 | 15> C 2.91705300 2.29386800 0.06506300 
    3024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3025 | 16> C 1.69069100 1.60259600 -0.02634400 
    3026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3027 | 17> C 0.42531800 2.18581300 0.08936900 
    3028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3029 | 18> C 0.45737000 3.57015100 0.36026900 
    3030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3031 | 19> C 3.96753200 1.30283700 -0.14268100 
    3032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3033 | 20> C 3.30955600 0.06783600 -0.33624500 
    3034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3035 | 21> N 1.93184300 0.25723600 -0.26083200 
    3036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3037 | 22> C 5.36247800 1.33320100 -0.18527700 
    3038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3039 | 23> C 6.09374300 0.15731200 -0.42307300 
    3040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3041 | 24> C 5.39015300 -1.04960500 -0.61101800 
    3042 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3043 | 25> C 3.99388300 -1.12086700 -0.56238500 
    3044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3045 | 26> C 0.95279800 -0.71432400 -0.39652900 
    3046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3047 | 27> C 1.32317300 -2.05141500 -0.64944600 
    3048 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3049 | 28> C 0.28775000 -2.97355000 -0.84934100 
    3050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3051 | 29> C -1.04713500 -2.62353800 -0.73129800 
    3052 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3053 | 30> C -1.40323200 -1.30278400 -0.40318500 
    3054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3055 | 31> C -0.40535300 -0.29009800 -0.28388400 
    3056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3057 | 32> C 1.55478200 5.83184700 0.77225400 
    3058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3059 | 33> C 7.63429500 0.14147500 -0.48630500 
    3060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3061 | 34> C 8.18484100 -0.81274900 0.60032900 
    3062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3063 | 35> C 8.08751900 -0.35258800 -1.88084900 
    3064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3065 | 36> C 8.24369400 1.53634100 -0.24954900 
    3066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3067 | 37> C 2.94211500 6.49684300 0.85572200 
    3068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3069 | 38> C 0.83672700 6.05313300 2.12483300 
    3070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3071 | 39> C 0.75745200 6.53455000 -0.35236100 
    3072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3073 | 40> B -0.76703000 1.20971400 -0.10601300 
    3074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3075 | 41> N -2.73864100 -0.93134000 -0.22992400 
    3076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3077 | 42> C -3.91673100 -1.72137200 -0.14115800 
    3078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3079 | 43> C -5.03918500 -0.85873000 -0.14440200 
    3080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3081 | 44> C -4.53452700 0.50156700 -0.18992200 
    3082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3083 | 45> C -3.12777300 0.40937000 -0.20496000 
    3084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3085 | 46> C -5.12531800 1.75829900 -0.20162400 
    3086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3087 | 47> C -4.32773200 2.92206900 -0.22179400 
    3088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3089 | 48> C -2.93472700 2.77288000 -0.20487900 
    3090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3091 | 49> C -2.27686400 1.51994600 -0.18055300 
    3092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3093 | 50> C -4.10754500 -3.09581600 0.02148300 
    3094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3095 | 51> C -5.41155700 -3.57900500 0.11093100 
    3096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3097 | 52> C -6.54907000 -2.74784700 0.05980000 
    3098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3099 | 53> C -6.33569700 -1.37145000 -0.05627500 
    3100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3101 | 54> C -5.01719300 4.30085100 -0.25431400 
    3102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3103 | 55> C -5.89419000 4.40912300 -1.52446000 
    3104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3105 | 56> C -5.90947700 4.46193300 0.99949800 
    3106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3107 | 57> C -4.00789400 5.46482500 -0.27240000 
    3108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3109 | 58> C -7.95413800 -3.37105400 0.15258800 
    3110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3111 | 59> C -8.09302800 -4.14329100 1.48610200 
    3112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3113 | 60> C -8.16178600 -4.34816800 -1.02887900 
    3114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3115 | 61> C -9.06798200 -2.30852100 0.09733400 
    3116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3117 | 62> P 3.04684700 -2.65826800 -0.78634600 
    3118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3119 | 63> C 3.33071900 -3.62300600 0.76076000 
    3120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3121 | 64> C 3.86809900 -4.91240500 0.69724300 
    3122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3123 | 65> C 4.09252000 -5.63509900 1.87066900 
    3124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3125 | 66> C 3.78173600 -5.07452700 3.10958300 
    3126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3127 | 67> C 3.24373200 -3.78670200 3.17783700 
    3128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3129 | 68> C 3.01853200 -3.06264000 2.00889200 
    3130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3131 | 69> S 3.45847100 -3.68798600 -2.42240900 
    3132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3133 | 70> H 3.80892100 4.21743600 0.39053100 
    3134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3135 | 71> H -0.48484500 4.08660600 0.50139500 
    3136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3137 | 72> H 5.87522000 2.27602400 -0.03652800 
    3138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3139 | 73> H 5.93914100 -1.96351600 -0.81300900 
    3140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3141 | 74> H 0.54129700 -3.99257600 -1.12671400 
    3142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3143 | 75> H -1.80125600 -3.36276400 -0.95011000 
    3144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3145 | 76> H 9.27972100 -0.83729900 0.56536700 
    3146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3147 | 77> H 7.88399800 -0.48307600 1.60018100 
    3148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3149 | 78> H 7.82589300 -1.83696900 0.46476200 
    3150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3151 | 79> H 9.18155200 -0.37521800 -1.93824600 
    3152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3153 | 80> H 7.71890800 0.31038000 -2.67015200 
    3154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3155 | 81> H 7.72186200 -1.36041900 -2.09628500 
    3156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3157 | 82> H 9.33514500 1.47328900 -0.30196900 
    3158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3159 | 83> H 7.98436700 1.93352700 0.73751800 
    3160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3161 | 84> H 7.92041800 2.25824000 -1.00675900 
    3162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3163 | 85> H 3.55357700 6.06872500 1.65689200 
    3164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3165 | 86> H 2.82598000 7.56460600 1.06681500 
    3166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3167 | 87> H 3.49562200 6.40640500 -0.08474400 
    3168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3169 | 88> H 1.38568300 5.57498800 2.94261700 
    3170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3171 | 89> H 0.76170700 7.12380300 2.34596700 
    3172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3173 | 90> H -0.17740200 5.64323100 2.12046100 
    3174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3175 | 91> H 1.24226800 6.39187500 -1.32353400 
    3176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3177 | 92> H 0.69299000 7.61130600 -0.15906300 
    3178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3179 | 93> H -0.26373300 6.15052400 -0.43026000 
    3180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3181 | 94> H -6.20817200 1.84066800 -0.19946400 
    3182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3183 | 95> H -2.31962400 3.66160200 -0.22504900 
    3184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3185 | 96> H -3.28500400 -3.78914500 0.12133900 
    3186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3187 | 97> H -5.54037700 -4.64957700 0.23480500 
    3188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3189 | 98> H -7.17072200 -0.68067300 -0.06543100 
    3190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3191 | 99> H -6.66543200 3.63372300 -1.55502300 
    3192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3193 |100> H -6.39886200 5.38118900 -1.55873300 
    3194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3195 |101> H -5.28599500 4.30970100 -2.42932600 
    3196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3197 |102> H -5.31303500 4.39720000 1.91536600 
    3198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3199 |103> H -6.68420900 3.69112700 1.05177100 
    3200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3201 |104> H -6.41126500 5.43602600 0.98848500 
    3202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3203 |105> H -3.37389500 5.46902200 0.62044900 
    3204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3205 |106> H -3.36039000 5.43069500 -1.15470800 
    3206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3207 |107> H -4.54644300 6.41758700 -0.29671100 
    3208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3209 |108> H -9.09080900 -4.58918900 1.56558600 
    3210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3211 |109> H -7.94978600 -3.47567200 2.34188100 
    3212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3213 |110> H -7.36165100 -4.95264000 1.56880400 
    3214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3215 |111> H -9.15405400 -4.80968600 -0.97247900 
    3216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3217 |112> H -8.08400100 -3.82537000 -1.98764700 
    3218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3219 |113> H -7.42023200 -5.15249800 -1.02683600 
    3220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3221 |114> H -10.04592100 -2.79636400 0.15904900 
    3222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3223 |115> H -9.00007200 -1.60179900 0.93100900 
    3224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3225 |116> H -9.04272600 -1.73948800 -0.83784000 
    3226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3227 |117> H 4.10203900 -5.33735500 -0.27421900 
    3228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3229 |118> H 4.50903000 -6.63656700 1.81428700 
    3230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3231 |119> H 3.95621500 -5.63840900 4.02143900 
    3232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3233 |120> H 2.99892500 -3.34763200 4.14052900 
    3234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3235 |121> H 2.59819800 -2.06290200 2.07133700 
    3236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3237 |122> * 
    3238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3239 |123> 
    3240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3241 |124> 
    3242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3243 |125> 
    3244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3245 the following data has been read: error, multiplicity, opt_steps, 
    3246 scf_energy, n_alpha, n_beta 
    3247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3248 an error occured while reading the ORCA output file 
    3249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3250 last line read: 
    3251 \-------------------------------------------------------------------------------- 
    3252  
    3253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3254 the following data has been read: error, multiplicity, opt_steps 
    3255  
    3256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3257 an error occured while reading the ORCA output file 
    3258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3259 last line read: 
    3260 \-------------------------------------------------------------------------------- 
    3261  
    3262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3263 the following data has been read: error, multiplicity, opt_steps, 
    3264 scf_energy, n_alpha, n_beta 
    3265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3266 INPUT FILE 
    3267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3268  
    3269 ================================================================================ 
    3270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3271 NAME = hxf.inp 
    3272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3273 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    3274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3275 | 2> %maxcore 230000 
    3276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3277 | 3> %pal nprocs 24 end 
    3278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3279 | 4> %basis 
    3280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3281 | 5> end 
    3282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3283 | 6> %tddft 
    3284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3285 | 7> nroots=5 
    3286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3287 | 8> TDA false 
    3288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3289 | 9> dosoc true 
    3290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3291 | 10> printlevel 3 
    3292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3293 | 11> end 
    3294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3295 | 12> * xyz 0 1 
    3296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3297 | 13> C 1.64409500 4.31967000 0.47598700 
    3298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3299 | 14> C 2.88006300 3.66435400 0.31572700 
    3300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3301 | 15> C 2.91705300 2.29386800 0.06506300 
    3302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3303 | 16> C 1.69069100 1.60259600 -0.02634400 
    3304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3305 | 17> C 0.42531800 2.18581300 0.08936900 
    3306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3307 | 18> C 0.45737000 3.57015100 0.36026900 
    3308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3309 | 19> C 3.96753200 1.30283700 -0.14268100 
    3310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3311 | 20> C 3.30955600 0.06783600 -0.33624500 
    3312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3313 | 21> N 1.93184300 0.25723600 -0.26083200 
    3314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3315 | 22> C 5.36247800 1.33320100 -0.18527700 
    3316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3317 | 23> C 6.09374300 0.15731200 -0.42307300 
    3318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3319 | 24> C 5.39015300 -1.04960500 -0.61101800 
    3320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3321 | 25> C 3.99388300 -1.12086700 -0.56238500 
    3322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3323 | 26> C 0.95279800 -0.71432400 -0.39652900 
    3324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3325 | 27> C 1.32317300 -2.05141500 -0.64944600 
    3326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3327 | 28> C 0.28775000 -2.97355000 -0.84934100 
    3328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3329 | 29> C -1.04713500 -2.62353800 -0.73129800 
    3330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3331 | 30> C -1.40323200 -1.30278400 -0.40318500 
    3332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3333 | 31> C -0.40535300 -0.29009800 -0.28388400 
    3334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3335 | 32> C 1.55478200 5.83184700 0.77225400 
    3336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3337 | 33> C 7.63429500 0.14147500 -0.48630500 
    3338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3339 | 34> C 8.18484100 -0.81274900 0.60032900 
    3340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3341 | 35> C 8.08751900 -0.35258800 -1.88084900 
    3342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3343 | 36> C 8.24369400 1.53634100 -0.24954900 
    3344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3345 | 37> C 2.94211500 6.49684300 0.85572200 
    3346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3347 | 38> C 0.83672700 6.05313300 2.12483300 
    3348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3349 | 39> C 0.75745200 6.53455000 -0.35236100 
    3350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3351 | 40> B -0.76703000 1.20971400 -0.10601300 
    3352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3353 | 41> N -2.73864100 -0.93134000 -0.22992400 
    3354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3355 | 42> C -3.91673100 -1.72137200 -0.14115800 
    3356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3357 | 43> C -5.03918500 -0.85873000 -0.14440200 
    3358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3359 | 44> C -4.53452700 0.50156700 -0.18992200 
    3360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3361 | 45> C -3.12777300 0.40937000 -0.20496000 
    3362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3363 | 46> C -5.12531800 1.75829900 -0.20162400 
    3364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3365 | 47> C -4.32773200 2.92206900 -0.22179400 
    3366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3367 | 48> C -2.93472700 2.77288000 -0.20487900 
    3368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3369 | 49> C -2.27686400 1.51994600 -0.18055300 
    3370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3371 | 50> C -4.10754500 -3.09581600 0.02148300 
    3372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3373 | 51> C -5.41155700 -3.57900500 0.11093100 
    3374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3375 | 52> C -6.54907000 -2.74784700 0.05980000 
    3376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3377 | 53> C -6.33569700 -1.37145000 -0.05627500 
    3378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3379 | 54> C -5.01719300 4.30085100 -0.25431400 
    3380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3381 | 55> C -5.89419000 4.40912300 -1.52446000 
    3382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3383 | 56> C -5.90947700 4.46193300 0.99949800 
    3384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3385 | 57> C -4.00789400 5.46482500 -0.27240000 
    3386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3387 | 58> C -7.95413800 -3.37105400 0.15258800 
    3388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3389 | 59> C -8.09302800 -4.14329100 1.48610200 
    3390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3391 | 60> C -8.16178600 -4.34816800 -1.02887900 
    3392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3393 | 61> C -9.06798200 -2.30852100 0.09733400 
    3394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3395 | 62> P 3.04684700 -2.65826800 -0.78634600 
    3396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3397 | 63> C 3.33071900 -3.62300600 0.76076000 
    3398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3399 | 64> C 3.86809900 -4.91240500 0.69724300 
    3400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3401 | 65> C 4.09252000 -5.63509900 1.87066900 
    3402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3403 | 66> C 3.78173600 -5.07452700 3.10958300 
    3404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3405 | 67> C 3.24373200 -3.78670200 3.17783700 
    3406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3407 | 68> C 3.01853200 -3.06264000 2.00889200 
    3408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3409 | 69> S 3.45847100 -3.68798600 -2.42240900 
    3410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3411 | 70> H 3.80892100 4.21743600 0.39053100 
    3412 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3413 | 71> H -0.48484500 4.08660600 0.50139500 
    3414 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3415 | 72> H 5.87522000 2.27602400 -0.03652800 
    3416 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3417 | 73> H 5.93914100 -1.96351600 -0.81300900 
    3418 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3419 | 74> H 0.54129700 -3.99257600 -1.12671400 
    3420 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3421 | 75> H -1.80125600 -3.36276400 -0.95011000 
    3422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3423 | 76> H 9.27972100 -0.83729900 0.56536700 
    3424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3425 | 77> H 7.88399800 -0.48307600 1.60018100 
    3426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3427 | 78> H 7.82589300 -1.83696900 0.46476200 
    3428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3429 | 79> H 9.18155200 -0.37521800 -1.93824600 
    3430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3431 | 80> H 7.71890800 0.31038000 -2.67015200 
    3432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3433 | 81> H 7.72186200 -1.36041900 -2.09628500 
    3434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3435 | 82> H 9.33514500 1.47328900 -0.30196900 
    3436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3437 | 83> H 7.98436700 1.93352700 0.73751800 
    3438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3439 | 84> H 7.92041800 2.25824000 -1.00675900 
    3440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3441 | 85> H 3.55357700 6.06872500 1.65689200 
    3442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3443 | 86> H 2.82598000 7.56460600 1.06681500 
    3444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3445 | 87> H 3.49562200 6.40640500 -0.08474400 
    3446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3447 | 88> H 1.38568300 5.57498800 2.94261700 
    3448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3449 | 89> H 0.76170700 7.12380300 2.34596700 
    3450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3451 | 90> H -0.17740200 5.64323100 2.12046100 
    3452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3453 | 91> H 1.24226800 6.39187500 -1.32353400 
    3454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3455 | 92> H 0.69299000 7.61130600 -0.15906300 
    3456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3457 | 93> H -0.26373300 6.15052400 -0.43026000 
    3458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3459 | 94> H -6.20817200 1.84066800 -0.19946400 
    3460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3461 | 95> H -2.31962400 3.66160200 -0.22504900 
    3462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3463 | 96> H -3.28500400 -3.78914500 0.12133900 
    3464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3465 | 97> H -5.54037700 -4.64957700 0.23480500 
    3466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3467 | 98> H -7.17072200 -0.68067300 -0.06543100 
    3468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3469 | 99> H -6.66543200 3.63372300 -1.55502300 
    3470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3471 |100> H -6.39886200 5.38118900 -1.55873300 
    3472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3473 |101> H -5.28599500 4.30970100 -2.42932600 
    3474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3475 |102> H -5.31303500 4.39720000 1.91536600 
    3476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3477 |103> H -6.68420900 3.69112700 1.05177100 
    3478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3479 |104> H -6.41126500 5.43602600 0.98848500 
    3480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3481 |105> H -3.37389500 5.46902200 0.62044900 
    3482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3483 |106> H -3.36039000 5.43069500 -1.15470800 
    3484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3485 |107> H -4.54644300 6.41758700 -0.29671100 
    3486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3487 |108> H -9.09080900 -4.58918900 1.56558600 
    3488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3489 |109> H -7.94978600 -3.47567200 2.34188100 
    3490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3491 |110> H -7.36165100 -4.95264000 1.56880400 
    3492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3493 |111> H -9.15405400 -4.80968600 -0.97247900 
    3494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3495 |112> H -8.08400100 -3.82537000 -1.98764700 
    3496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3497 |113> H -7.42023200 -5.15249800 -1.02683600 
    3498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3499 |114> H -10.04592100 -2.79636400 0.15904900 
    3500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3501 |115> H -9.00007200 -1.60179900 0.93100900 
    3502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3503 |116> H -9.04272600 -1.73948800 -0.83784000 
    3504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3505 |117> H 4.10203900 -5.33735500 -0.27421900 
    3506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3507 |118> H 4.50903000 -6.63656700 1.81428700 
    3508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3509 |119> H 3.95621500 -5.63840900 4.02143900 
    3510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3511 |120> H 2.99892500 -3.34763200 4.14052900 
    3512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3513 |121> H 2.59819800 -2.06290200 2.07133700 
    3514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3515 |122> * 
    3516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3517 |123> 
    3518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3519 |124> 
    3520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3521 |125> 
    3522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3523 the following data has been read: error, multiplicity, opt_steps, 
    3524 scf_energy, n_alpha, n_beta 
    3525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3526 an error occured while reading the ORCA output file 
    3527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3528 last line read: 
    3529 \-------------------------------------------------------------------------------- 
    3530  
    3531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3532 the following data has been read: error, multiplicity, opt_steps, 
    3533 scf_energy, n_alpha, n_beta 
    3534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3535 INPUT FILE 
    3536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3537  
    3538 ================================================================================ 
    3539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3540 NAME = hxf.inp 
    3541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3542 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    3543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3544 | 2> %maxcore 230000 
    3545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3546 | 3> %pal nprocs 24 end 
    3547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3548 | 4> %basis 
    3549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3550 | 5> end 
    3551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3552 | 6> %tddft 
    3553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3554 | 7> nroots=5 
    3555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3556 | 8> TDA false 
    3557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3558 | 9> dosoc true 
    3559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3560 | 10> printlevel 3 
    3561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3562 | 11> end 
    3563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3564 | 12> * xyz 0 1 
    3565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3566 | 13> C 1.64409500 4.31967000 0.47598700 
    3567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3568 | 14> C 2.88006300 3.66435400 0.31572700 
    3569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3570 | 15> C 2.91705300 2.29386800 0.06506300 
    3571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3572 | 16> C 1.69069100 1.60259600 -0.02634400 
    3573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3574 | 17> C 0.42531800 2.18581300 0.08936900 
    3575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3576 | 18> C 0.45737000 3.57015100 0.36026900 
    3577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3578 | 19> C 3.96753200 1.30283700 -0.14268100 
    3579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3580 | 20> C 3.30955600 0.06783600 -0.33624500 
    3581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3582 | 21> N 1.93184300 0.25723600 -0.26083200 
    3583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3584 | 22> C 5.36247800 1.33320100 -0.18527700 
    3585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3586 | 23> C 6.09374300 0.15731200 -0.42307300 
    3587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3588 | 24> C 5.39015300 -1.04960500 -0.61101800 
    3589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3590 | 25> C 3.99388300 -1.12086700 -0.56238500 
    3591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3592 | 26> C 0.95279800 -0.71432400 -0.39652900 
    3593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3594 | 27> C 1.32317300 -2.05141500 -0.64944600 
    3595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3596 | 28> C 0.28775000 -2.97355000 -0.84934100 
    3597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3598 | 29> C -1.04713500 -2.62353800 -0.73129800 
    3599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3600 | 30> C -1.40323200 -1.30278400 -0.40318500 
    3601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3602 | 31> C -0.40535300 -0.29009800 -0.28388400 
    3603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3604 | 32> C 1.55478200 5.83184700 0.77225400 
    3605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3606 | 33> C 7.63429500 0.14147500 -0.48630500 
    3607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3608 | 34> C 8.18484100 -0.81274900 0.60032900 
    3609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3610 | 35> C 8.08751900 -0.35258800 -1.88084900 
    3611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3612 | 36> C 8.24369400 1.53634100 -0.24954900 
    3613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3614 | 37> C 2.94211500 6.49684300 0.85572200 
    3615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3616 | 38> C 0.83672700 6.05313300 2.12483300 
    3617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3618 | 39> C 0.75745200 6.53455000 -0.35236100 
    3619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3620 | 40> B -0.76703000 1.20971400 -0.10601300 
    3621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3622 | 41> N -2.73864100 -0.93134000 -0.22992400 
    3623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3624 | 42> C -3.91673100 -1.72137200 -0.14115800 
    3625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3626 | 43> C -5.03918500 -0.85873000 -0.14440200 
    3627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3628 | 44> C -4.53452700 0.50156700 -0.18992200 
    3629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3630 | 45> C -3.12777300 0.40937000 -0.20496000 
    3631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3632 | 46> C -5.12531800 1.75829900 -0.20162400 
    3633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3634 | 47> C -4.32773200 2.92206900 -0.22179400 
    3635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3636 | 48> C -2.93472700 2.77288000 -0.20487900 
    3637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3638 | 49> C -2.27686400 1.51994600 -0.18055300 
    3639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3640 | 50> C -4.10754500 -3.09581600 0.02148300 
    3641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3642 | 51> C -5.41155700 -3.57900500 0.11093100 
    3643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3644 | 52> C -6.54907000 -2.74784700 0.05980000 
    3645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3646 | 53> C -6.33569700 -1.37145000 -0.05627500 
    3647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3648 | 54> C -5.01719300 4.30085100 -0.25431400 
    3649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3650 | 55> C -5.89419000 4.40912300 -1.52446000 
    3651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3652 | 56> C -5.90947700 4.46193300 0.99949800 
    3653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3654 | 57> C -4.00789400 5.46482500 -0.27240000 
    3655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3656 | 58> C -7.95413800 -3.37105400 0.15258800 
    3657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3658 | 59> C -8.09302800 -4.14329100 1.48610200 
    3659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3660 | 60> C -8.16178600 -4.34816800 -1.02887900 
    3661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3662 | 61> C -9.06798200 -2.30852100 0.09733400 
    3663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3664 | 62> P 3.04684700 -2.65826800 -0.78634600 
    3665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3666 | 63> C 3.33071900 -3.62300600 0.76076000 
    3667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3668 | 64> C 3.86809900 -4.91240500 0.69724300 
    3669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3670 | 65> C 4.09252000 -5.63509900 1.87066900 
    3671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3672 | 66> C 3.78173600 -5.07452700 3.10958300 
    3673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3674 | 67> C 3.24373200 -3.78670200 3.17783700 
    3675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3676 | 68> C 3.01853200 -3.06264000 2.00889200 
    3677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3678 | 69> S 3.45847100 -3.68798600 -2.42240900 
    3679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3680 | 70> H 3.80892100 4.21743600 0.39053100 
    3681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3682 | 71> H -0.48484500 4.08660600 0.50139500 
    3683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3684 | 72> H 5.87522000 2.27602400 -0.03652800 
    3685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3686 | 73> H 5.93914100 -1.96351600 -0.81300900 
    3687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3688 | 74> H 0.54129700 -3.99257600 -1.12671400 
    3689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3690 | 75> H -1.80125600 -3.36276400 -0.95011000 
    3691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3692 | 76> H 9.27972100 -0.83729900 0.56536700 
    3693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3694 | 77> H 7.88399800 -0.48307600 1.60018100 
    3695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3696 | 78> H 7.82589300 -1.83696900 0.46476200 
    3697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3698 | 79> H 9.18155200 -0.37521800 -1.93824600 
    3699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3700 | 80> H 7.71890800 0.31038000 -2.67015200 
    3701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3702 | 81> H 7.72186200 -1.36041900 -2.09628500 
    3703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3704 | 82> H 9.33514500 1.47328900 -0.30196900 
    3705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3706 | 83> H 7.98436700 1.93352700 0.73751800 
    3707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3708 | 84> H 7.92041800 2.25824000 -1.00675900 
    3709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3710 | 85> H 3.55357700 6.06872500 1.65689200 
    3711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3712 | 86> H 2.82598000 7.56460600 1.06681500 
    3713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3714 | 87> H 3.49562200 6.40640500 -0.08474400 
    3715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3716 | 88> H 1.38568300 5.57498800 2.94261700 
    3717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3718 | 89> H 0.76170700 7.12380300 2.34596700 
    3719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3720 | 90> H -0.17740200 5.64323100 2.12046100 
    3721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3722 | 91> H 1.24226800 6.39187500 -1.32353400 
    3723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3724 | 92> H 0.69299000 7.61130600 -0.15906300 
    3725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3726 | 93> H -0.26373300 6.15052400 -0.43026000 
    3727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3728 | 94> H -6.20817200 1.84066800 -0.19946400 
    3729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3730 | 95> H -2.31962400 3.66160200 -0.22504900 
    3731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3732 | 96> H -3.28500400 -3.78914500 0.12133900 
    3733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3734 | 97> H -5.54037700 -4.64957700 0.23480500 
    3735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3736 | 98> H -7.17072200 -0.68067300 -0.06543100 
    3737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3738 | 99> H -6.66543200 3.63372300 -1.55502300 
    3739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3740 |100> H -6.39886200 5.38118900 -1.55873300 
    3741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3742 |101> H -5.28599500 4.30970100 -2.42932600 
    3743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3744 |102> H -5.31303500 4.39720000 1.91536600 
    3745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3746 |103> H -6.68420900 3.69112700 1.05177100 
    3747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3748 |104> H -6.41126500 5.43602600 0.98848500 
    3749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3750 |105> H -3.37389500 5.46902200 0.62044900 
    3751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3752 |106> H -3.36039000 5.43069500 -1.15470800 
    3753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3754 |107> H -4.54644300 6.41758700 -0.29671100 
    3755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3756 |108> H -9.09080900 -4.58918900 1.56558600 
    3757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3758 |109> H -7.94978600 -3.47567200 2.34188100 
    3759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3760 |110> H -7.36165100 -4.95264000 1.56880400 
    3761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3762 |111> H -9.15405400 -4.80968600 -0.97247900 
    3763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3764 |112> H -8.08400100 -3.82537000 -1.98764700 
    3765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3766 |113> H -7.42023200 -5.15249800 -1.02683600 
    3767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3768 |114> H -10.04592100 -2.79636400 0.15904900 
    3769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3770 |115> H -9.00007200 -1.60179900 0.93100900 
    3771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3772 |116> H -9.04272600 -1.73948800 -0.83784000 
    3773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3774 |117> H 4.10203900 -5.33735500 -0.27421900 
    3775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3776 |118> H 4.50903000 -6.63656700 1.81428700 
    3777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3778 |119> H 3.95621500 -5.63840900 4.02143900 
    3779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3780 |120> H 2.99892500 -3.34763200 4.14052900 
    3781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3782 |121> H 2.59819800 -2.06290200 2.07133700 
    3783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3784 |122> * 
    3785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3786 |123> 
    3787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3788 |124> 
    3789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3790 |125> 
    3791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3792 the following data has been read: error, multiplicity, opt_steps, 
    3793 scf_energy, n_alpha, n_beta 
    3794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3795 an error occured while reading the ORCA output file 
    3796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3797 last line read: 
    3798 \-------------------------------------------------------------------------------- 
    3799  
    3800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3801 the following data has been read: error, multiplicity, opt_steps 
    3802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3803 INPUT FILE 
    3804  
    3805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3806 an error occured while reading the ORCA output file 
    3807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3808 last line read: 
    3809 \-------------------------------------------------------------------------------- 
    3810  
    3811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3812 the following data has been read: error, multiplicity, opt_steps, 
    3813 scf_energy, n_alpha, n_beta 
    3814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3815 INPUT FILE 
    3816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3817  
    3818 ================================================================================ 
    3819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3820 NAME = hxf.inp 
    3821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3822 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    3823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3824 | 2> %maxcore 230000 
    3825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3826 | 3> %pal nprocs 24 end 
    3827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3828 | 4> %basis 
    3829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3830 | 5> end 
    3831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3832 | 6> %tddft 
    3833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3834 | 7> nroots=5 
    3835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3836 | 8> TDA false 
    3837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3838 | 9> dosoc true 
    3839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3840 | 10> printlevel 3 
    3841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3842 | 11> end 
    3843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3844 | 12> * xyz 0 1 
    3845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3846 | 13> C 1.64409500 4.31967000 0.47598700 
    3847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3848 | 14> C 2.88006300 3.66435400 0.31572700 
    3849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3850 | 15> C 2.91705300 2.29386800 0.06506300 
    3851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3852 | 16> C 1.69069100 1.60259600 -0.02634400 
    3853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3854 | 17> C 0.42531800 2.18581300 0.08936900 
    3855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3856 | 18> C 0.45737000 3.57015100 0.36026900 
    3857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3858 | 19> C 3.96753200 1.30283700 -0.14268100 
    3859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3860 | 20> C 3.30955600 0.06783600 -0.33624500 
    3861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3862 | 21> N 1.93184300 0.25723600 -0.26083200 
    3863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3864 | 22> C 5.36247800 1.33320100 -0.18527700 
    3865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3866 | 23> C 6.09374300 0.15731200 -0.42307300 
    3867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3868 | 24> C 5.39015300 -1.04960500 -0.61101800 
    3869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3870 | 25> C 3.99388300 -1.12086700 -0.56238500 
    3871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3872 | 26> C 0.95279800 -0.71432400 -0.39652900 
    3873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3874 | 27> C 1.32317300 -2.05141500 -0.64944600 
    3875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3876 | 28> C 0.28775000 -2.97355000 -0.84934100 
    3877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3878 | 29> C -1.04713500 -2.62353800 -0.73129800 
    3879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3880 | 30> C -1.40323200 -1.30278400 -0.40318500 
    3881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3882 | 31> C -0.40535300 -0.29009800 -0.28388400 
    3883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3884 | 32> C 1.55478200 5.83184700 0.77225400 
    3885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3886 | 33> C 7.63429500 0.14147500 -0.48630500 
    3887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3888 | 34> C 8.18484100 -0.81274900 0.60032900 
    3889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3890 | 35> C 8.08751900 -0.35258800 -1.88084900 
    3891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3892 | 36> C 8.24369400 1.53634100 -0.24954900 
    3893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3894 | 37> C 2.94211500 6.49684300 0.85572200 
    3895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3896 | 38> C 0.83672700 6.05313300 2.12483300 
    3897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3898 | 39> C 0.75745200 6.53455000 -0.35236100 
    3899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3900 | 40> B -0.76703000 1.20971400 -0.10601300 
    3901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3902 | 41> N -2.73864100 -0.93134000 -0.22992400 
    3903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3904 | 42> C -3.91673100 -1.72137200 -0.14115800 
    3905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3906 | 43> C -5.03918500 -0.85873000 -0.14440200 
    3907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3908 | 44> C -4.53452700 0.50156700 -0.18992200 
    3909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3910 | 45> C -3.12777300 0.40937000 -0.20496000 
    3911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3912 | 46> C -5.12531800 1.75829900 -0.20162400 
    3913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3914 | 47> C -4.32773200 2.92206900 -0.22179400 
    3915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3916 | 48> C -2.93472700 2.77288000 -0.20487900 
    3917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3918 | 49> C -2.27686400 1.51994600 -0.18055300 
    3919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3920 | 50> C -4.10754500 -3.09581600 0.02148300 
    3921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3922 | 51> C -5.41155700 -3.57900500 0.11093100 
    3923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3924 | 52> C -6.54907000 -2.74784700 0.05980000 
    3925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3926 | 53> C -6.33569700 -1.37145000 -0.05627500 
    3927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3928 | 54> C -5.01719300 4.30085100 -0.25431400 
    3929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3930 | 55> C -5.89419000 4.40912300 -1.52446000 
    3931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3932 | 56> C -5.90947700 4.46193300 0.99949800 
    3933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3934 | 57> C -4.00789400 5.46482500 -0.27240000 
    3935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3936 | 58> C -7.95413800 -3.37105400 0.15258800 
    3937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3938 | 59> C -8.09302800 -4.14329100 1.48610200 
    3939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3940 | 60> C -8.16178600 -4.34816800 -1.02887900 
    3941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3942 | 61> C -9.06798200 -2.30852100 0.09733400 
    3943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3944 | 62> P 3.04684700 -2.65826800 -0.78634600 
    3945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3946 | 63> C 3.33071900 -3.62300600 0.76076000 
    3947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3948 | 64> C 3.86809900 -4.91240500 0.69724300 
    3949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3950 | 65> C 4.09252000 -5.63509900 1.87066900 
    3951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3952 | 66> C 3.78173600 -5.07452700 3.10958300 
    3953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3954 | 67> C 3.24373200 -3.78670200 3.17783700 
    3955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3956 | 68> C 3.01853200 -3.06264000 2.00889200 
    3957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3958 | 69> S 3.45847100 -3.68798600 -2.42240900 
    3959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3960 | 70> H 3.80892100 4.21743600 0.39053100 
    3961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3962 | 71> H -0.48484500 4.08660600 0.50139500 
    3963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3964 | 72> H 5.87522000 2.27602400 -0.03652800 
    3965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3966 | 73> H 5.93914100 -1.96351600 -0.81300900 
    3967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3968 | 74> H 0.54129700 -3.99257600 -1.12671400 
    3969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3970 | 75> H -1.80125600 -3.36276400 -0.95011000 
    3971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3972 | 76> H 9.27972100 -0.83729900 0.56536700 
    3973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3974 | 77> H 7.88399800 -0.48307600 1.60018100 
    3975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3976 | 78> H 7.82589300 -1.83696900 0.46476200 
    3977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3978 | 79> H 9.18155200 -0.37521800 -1.93824600 
    3979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3980 | 80> H 7.71890800 0.31038000 -2.67015200 
    3981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3982 | 81> H 7.72186200 -1.36041900 -2.09628500 
    3983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3984 | 82> H 9.33514500 1.47328900 -0.30196900 
    3985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3986 | 83> H 7.98436700 1.93352700 0.73751800 
    3987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3988 | 84> H 7.92041800 2.25824000 -1.00675900 
    3989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3990 | 85> H 3.55357700 6.06872500 1.65689200 
    3991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3992 | 86> H 2.82598000 7.56460600 1.06681500 
    3993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3994 | 87> H 3.49562200 6.40640500 -0.08474400 
    3995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3996 | 88> H 1.38568300 5.57498800 2.94261700 
    3997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    3998 | 89> H 0.76170700 7.12380300 2.34596700 
    3999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4000 | 90> H -0.17740200 5.64323100 2.12046100 
    4001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4002 | 91> H 1.24226800 6.39187500 -1.32353400 
    4003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4004 | 92> H 0.69299000 7.61130600 -0.15906300 
    4005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4006 | 93> H -0.26373300 6.15052400 -0.43026000 
    4007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4008 | 94> H -6.20817200 1.84066800 -0.19946400 
    4009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4010 | 95> H -2.31962400 3.66160200 -0.22504900 
    4011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4012 | 96> H -3.28500400 -3.78914500 0.12133900 
    4013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4014 | 97> H -5.54037700 -4.64957700 0.23480500 
    4015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4016 | 98> H -7.17072200 -0.68067300 -0.06543100 
    4017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4018 | 99> H -6.66543200 3.63372300 -1.55502300 
    4019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4020 |100> H -6.39886200 5.38118900 -1.55873300 
    4021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4022 |101> H -5.28599500 4.30970100 -2.42932600 
    4023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4024 |102> H -5.31303500 4.39720000 1.91536600 
    4025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4026 |103> H -6.68420900 3.69112700 1.05177100 
    4027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4028 |104> H -6.41126500 5.43602600 0.98848500 
    4029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4030 |105> H -3.37389500 5.46902200 0.62044900 
    4031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4032 |106> H -3.36039000 5.43069500 -1.15470800 
    4033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4034 |107> H -4.54644300 6.41758700 -0.29671100 
    4035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4036 |108> H -9.09080900 -4.58918900 1.56558600 
    4037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4038 |109> H -7.94978600 -3.47567200 2.34188100 
    4039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4040 |110> H -7.36165100 -4.95264000 1.56880400 
    4041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4042 |111> H -9.15405400 -4.80968600 -0.97247900 
    4043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4044 |112> H -8.08400100 -3.82537000 -1.98764700 
    4045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4046 |113> H -7.42023200 -5.15249800 -1.02683600 
    4047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4048 |114> H -10.04592100 -2.79636400 0.15904900 
    4049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4050 |115> H -9.00007200 -1.60179900 0.93100900 
    4051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4052 |116> H -9.04272600 -1.73948800 -0.83784000 
    4053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4054 |117> H 4.10203900 -5.33735500 -0.27421900 
    4055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4056 |118> H 4.50903000 -6.63656700 1.81428700 
    4057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4058 |119> H 3.95621500 -5.63840900 4.02143900 
    4059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4060 |120> H 2.99892500 -3.34763200 4.14052900 
    4061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4062 |121> H 2.59819800 -2.06290200 2.07133700 
    4063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4064 |122> * 
    4065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4066 |123> 
    4067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4068 |124> 
    4069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4070 |125> 
    4071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4072 the following data has been read: error, multiplicity, opt_steps, 
    4073 scf_energy, n_alpha, n_beta 
    4074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4075 an error occured while reading the ORCA output file 
    4076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4077 last line read: 
    4078 \-------------------------------------------------------------------------------- 
    4079  
    4080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4081 the following data has been read: error, multiplicity, opt_steps, 
    4082 scf_energy, n_alpha, n_beta 
    4083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4084 INPUT FILE 
    4085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4086  
    4087 ================================================================================ 
    4088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4089 NAME = hxf.inp 
    4090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4091 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    4092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4093 | 2> %maxcore 230000 
    4094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4095 | 3> %pal nprocs 24 end 
    4096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4097 | 4> %basis 
    4098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4099 | 5> end 
    4100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4101 | 6> %tddft 
    4102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4103 | 7> nroots=5 
    4104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4105 | 8> TDA false 
    4106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4107 | 9> dosoc true 
    4108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4109 | 10> printlevel 3 
    4110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4111 | 11> end 
    4112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4113 | 12> * xyz 0 1 
    4114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4115 | 13> C 1.64409500 4.31967000 0.47598700 
    4116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4117 | 14> C 2.88006300 3.66435400 0.31572700 
    4118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4119 | 15> C 2.91705300 2.29386800 0.06506300 
    4120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4121 | 16> C 1.69069100 1.60259600 -0.02634400 
    4122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4123 | 17> C 0.42531800 2.18581300 0.08936900 
    4124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4125 | 18> C 0.45737000 3.57015100 0.36026900 
    4126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4127 | 19> C 3.96753200 1.30283700 -0.14268100 
    4128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4129 | 20> C 3.30955600 0.06783600 -0.33624500 
    4130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4131 | 21> N 1.93184300 0.25723600 -0.26083200 
    4132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4133 | 22> C 5.36247800 1.33320100 -0.18527700 
    4134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4135 | 23> C 6.09374300 0.15731200 -0.42307300 
    4136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4137 | 24> C 5.39015300 -1.04960500 -0.61101800 
    4138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4139 | 25> C 3.99388300 -1.12086700 -0.56238500 
    4140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4141 | 26> C 0.95279800 -0.71432400 -0.39652900 
    4142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4143 | 27> C 1.32317300 -2.05141500 -0.64944600 
    4144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4145 | 28> C 0.28775000 -2.97355000 -0.84934100 
    4146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4147 | 29> C -1.04713500 -2.62353800 -0.73129800 
    4148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4149 | 30> C -1.40323200 -1.30278400 -0.40318500 
    4150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4151 | 31> C -0.40535300 -0.29009800 -0.28388400 
    4152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4153 | 32> C 1.55478200 5.83184700 0.77225400 
    4154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4155 | 33> C 7.63429500 0.14147500 -0.48630500 
    4156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4157 | 34> C 8.18484100 -0.81274900 0.60032900 
    4158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4159 | 35> C 8.08751900 -0.35258800 -1.88084900 
    4160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4161 | 36> C 8.24369400 1.53634100 -0.24954900 
    4162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4163 | 37> C 2.94211500 6.49684300 0.85572200 
    4164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4165 | 38> C 0.83672700 6.05313300 2.12483300 
    4166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4167 | 39> C 0.75745200 6.53455000 -0.35236100 
    4168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4169 | 40> B -0.76703000 1.20971400 -0.10601300 
    4170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4171 | 41> N -2.73864100 -0.93134000 -0.22992400 
    4172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4173 | 42> C -3.91673100 -1.72137200 -0.14115800 
    4174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4175 | 43> C -5.03918500 -0.85873000 -0.14440200 
    4176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4177 | 44> C -4.53452700 0.50156700 -0.18992200 
    4178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4179 | 45> C -3.12777300 0.40937000 -0.20496000 
    4180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4181 | 46> C -5.12531800 1.75829900 -0.20162400 
    4182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4183 | 47> C -4.32773200 2.92206900 -0.22179400 
    4184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4185 | 48> C -2.93472700 2.77288000 -0.20487900 
    4186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4187 | 49> C -2.27686400 1.51994600 -0.18055300 
    4188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4189 | 50> C -4.10754500 -3.09581600 0.02148300 
    4190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4191 | 51> C -5.41155700 -3.57900500 0.11093100 
    4192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4193 | 52> C -6.54907000 -2.74784700 0.05980000 
    4194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4195 | 53> C -6.33569700 -1.37145000 -0.05627500 
    4196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4197 | 54> C -5.01719300 4.30085100 -0.25431400 
    4198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4199 | 55> C -5.89419000 4.40912300 -1.52446000 
    4200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4201 | 56> C -5.90947700 4.46193300 0.99949800 
    4202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4203 | 57> C -4.00789400 5.46482500 -0.27240000 
    4204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4205 | 58> C -7.95413800 -3.37105400 0.15258800 
    4206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4207 | 59> C -8.09302800 -4.14329100 1.48610200 
    4208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4209 | 60> C -8.16178600 -4.34816800 -1.02887900 
    4210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4211 | 61> C -9.06798200 -2.30852100 0.09733400 
    4212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4213 | 62> P 3.04684700 -2.65826800 -0.78634600 
    4214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4215 | 63> C 3.33071900 -3.62300600 0.76076000 
    4216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4217 | 64> C 3.86809900 -4.91240500 0.69724300 
    4218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4219 | 65> C 4.09252000 -5.63509900 1.87066900 
    4220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4221 | 66> C 3.78173600 -5.07452700 3.10958300 
    4222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4223 | 67> C 3.24373200 -3.78670200 3.17783700 
    4224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4225 | 68> C 3.01853200 -3.06264000 2.00889200 
    4226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4227 | 69> S 3.45847100 -3.68798600 -2.42240900 
    4228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4229 | 70> H 3.80892100 4.21743600 0.39053100 
    4230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4231 | 71> H -0.48484500 4.08660600 0.50139500 
    4232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4233 | 72> H 5.87522000 2.27602400 -0.03652800 
    4234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4235 | 73> H 5.93914100 -1.96351600 -0.81300900 
    4236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4237 | 74> H 0.54129700 -3.99257600 -1.12671400 
    4238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4239 | 75> H -1.80125600 -3.36276400 -0.95011000 
    4240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4241 | 76> H 9.27972100 -0.83729900 0.56536700 
    4242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4243 | 77> H 7.88399800 -0.48307600 1.60018100 
    4244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4245 | 78> H 7.82589300 -1.83696900 0.46476200 
    4246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4247 | 79> H 9.18155200 -0.37521800 -1.93824600 
    4248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4249 | 80> H 7.71890800 0.31038000 -2.67015200 
    4250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4251 | 81> H 7.72186200 -1.36041900 -2.09628500 
    4252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4253 | 82> H 9.33514500 1.47328900 -0.30196900 
    4254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4255 | 83> H 7.98436700 1.93352700 0.73751800 
    4256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4257 | 84> H 7.92041800 2.25824000 -1.00675900 
    4258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4259 | 85> H 3.55357700 6.06872500 1.65689200 
    4260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4261 | 86> H 2.82598000 7.56460600 1.06681500 
    4262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4263 | 87> H 3.49562200 6.40640500 -0.08474400 
    4264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4265 | 88> H 1.38568300 5.57498800 2.94261700 
    4266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4267 | 89> H 0.76170700 7.12380300 2.34596700 
    4268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4269 | 90> H -0.17740200 5.64323100 2.12046100 
    4270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4271 | 91> H 1.24226800 6.39187500 -1.32353400 
    4272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4273 | 92> H 0.69299000 7.61130600 -0.15906300 
    4274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4275 | 93> H -0.26373300 6.15052400 -0.43026000 
    4276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4277 | 94> H -6.20817200 1.84066800 -0.19946400 
    4278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4279 | 95> H -2.31962400 3.66160200 -0.22504900 
    4280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4281 | 96> H -3.28500400 -3.78914500 0.12133900 
    4282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4283 | 97> H -5.54037700 -4.64957700 0.23480500 
    4284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4285 | 98> H -7.17072200 -0.68067300 -0.06543100 
    4286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4287 | 99> H -6.66543200 3.63372300 -1.55502300 
    4288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4289 |100> H -6.39886200 5.38118900 -1.55873300 
    4290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4291 |101> H -5.28599500 4.30970100 -2.42932600 
    4292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4293 |102> H -5.31303500 4.39720000 1.91536600 
    4294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4295 |103> H -6.68420900 3.69112700 1.05177100 
    4296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4297 |104> H -6.41126500 5.43602600 0.98848500 
    4298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4299 |105> H -3.37389500 5.46902200 0.62044900 
    4300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4301 |106> H -3.36039000 5.43069500 -1.15470800 
    4302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4303 |107> H -4.54644300 6.41758700 -0.29671100 
    4304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4305 |108> H -9.09080900 -4.58918900 1.56558600 
    4306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4307 |109> H -7.94978600 -3.47567200 2.34188100 
    4308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4309 |110> H -7.36165100 -4.95264000 1.56880400 
    4310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4311 |111> H -9.15405400 -4.80968600 -0.97247900 
    4312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4313 |112> H -8.08400100 -3.82537000 -1.98764700 
    4314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4315 |113> H -7.42023200 -5.15249800 -1.02683600 
    4316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4317 |114> H -10.04592100 -2.79636400 0.15904900 
    4318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4319 |115> H -9.00007200 -1.60179900 0.93100900 
    4320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4321 |116> H -9.04272600 -1.73948800 -0.83784000 
    4322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4323 |117> H 4.10203900 -5.33735500 -0.27421900 
    4324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4325 |118> H 4.50903000 -6.63656700 1.81428700 
    4326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4327 |119> H 3.95621500 -5.63840900 4.02143900 
    4328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4329 |120> H 2.99892500 -3.34763200 4.14052900 
    4330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4331 |121> H 2.59819800 -2.06290200 2.07133700 
    4332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4333 |122> * 
    4334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4335 |123> 
    4336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4337 |124> 
    4338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4339 |125> 
    4340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4341 the following data has been read: error, multiplicity, opt_steps, 
    4342 scf_energy, n_alpha, n_beta 
    4343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4344 an error occured while reading the ORCA output file 
    4345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4346 last line read: 
    4347 \-------------------------------------------------------------------------------- 
    4348  
    4349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4350 the following data has been read: error, multiplicity, opt_steps 
    4351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4352 INPUT FILE 
    4353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4354  
    4355 ================================================================================ 
    4356  
    4357 127 messages similar to the above omitted 
    4358  
    4359 Traceback (most recent call last): 
    4360 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 731, in
    4361 dropEvent 
    4362 _open_dropped_file(self.session, p) 
    4363 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 2117, in
    4364 _open_dropped_file 
    4365 run(session, 'open %s' % FileNameArg.unparse(path)) 
    4366 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\run.py",
    4367 line 49, in run 
    4368 results = command.run(text, log=log, return_json=return_json) 
    4369 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4370 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
    4371 line 3213, in run 
    4372 result = ci.function(session, **kw_args) 
    4373 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4374 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    4375 line 132, in cmd_open 
    4376 models = Command(session, registry=registry).run(provider_cmd_text,
    4377 log=log)[0] 
    4378 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4379 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
    4380 line 3213, in run 
    4381 result = ci.function(session, **kw_args) 
    4382 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4383 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    4384 line 215, in provider_open 
    4385 models, status = collated_open(session, None, [data], data_format,
    4386 _add_models, 
    4387 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4388 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    4389 line 526, in collated_open 
    4390 return remember_data_format() 
    4391 ^^^^^^^^^^^^^^^^^^^^^^ 
    4392 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    4393 line 497, in remember_data_format 
    4394 models, status = func(*func_args, **func_kw) 
    4395 ^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    4396 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4397 packages\SEQCROW\\__init__.py", line 596, in open 
    4398 return open_aarontools( 
    4399 ^^^^^^^^^^^^^^^^ 
    4400 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4401 packages\SEQCROW\io.py", line 46, in open_aarontools 
    4402 raise e 
    4403 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4404 packages\SEQCROW\io.py", line 33, in open_aarontools 
    4405 fr = FileReader( 
    4406 ^^^^^^^^^^^ 
    4407 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4408 packages\AaronTools\fileIO.py", line 1632, in __init__ 
    4409 self.read_orca_out(f, get_all, just_geom, log=None) 
    4410 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4411 packages\AaronTools\fileIO.py", line 3222, in read_orca_out 
    4412 raise e 
    4413 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4414 packages\AaronTools\fileIO.py", line 3032, in read_orca_out 
    4415 soc_z.append(complex(re_z, im_z)) 
    4416 ^^^^^^^^^^^^^^^^^^^ 
    4417 TypeError: complex() first argument must be a string or a number, not
    4418 'NoneType' 
    4419  
    4420 TypeError: complex() first argument must be a string or a number, not
    4421 'NoneType' 
    4422  
    4423 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    4424 packages\AaronTools\fileIO.py", line 3032, in read_orca_out 
    4425 soc_z.append(complex(re_z, im_z)) 
    4426 ^^^^^^^^^^^^^^^^^^^ 
    4427  
    4428 See log for complete Python traceback. 
    4429  
     2138[deleted to fit within ticket limits]
    44302139
    4431 > ui tool show "UV/Vis Spectrum"
    4432 
    4433 > open C:/Users/12/Desktop/14544708.out
    4434 
    4435 Summary of feedback from opening C:/Users/12/Desktop/14544708.out 
    4436 --- 
    4437 error | unable to open 14544708.out as a Q-Chem output file 
    4438 warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
    4439 an error occured while reading the ORCA output file 
    4440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4441 last line read: 
    4442 \-------------------------------------------------------------------------------- 
    4443  
    4444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4445 the following data has been read: error, multiplicity, opt_steps, 
    4446 scf_energy, n_alpha, n_beta 
    4447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4448 INPUT FILE 
    4449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4450  
    4451 ================================================================================ 
    4452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4453 NAME = hxf.inp 
    4454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4455 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    4456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4457 | 2> %maxcore 230000 
    4458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4459 | 3> %pal nprocs 24 end 
    4460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4461 | 4> %basis 
    4462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4463 | 5> end 
    4464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4465 | 6> %tddft 
    4466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4467 | 7> nroots=5 
    4468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4469 | 8> TDA false 
    4470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4471 | 9> dosoc true 
    4472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4473 | 10> printlevel 3 
    4474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4475 | 11> end 
    4476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4477 | 12> * xyz 0 1 
    4478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4479 | 13> C 1.64409500 4.31967000 0.47598700 
    4480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4481 | 14> C 2.88006300 3.66435400 0.31572700 
    4482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4483 | 15> C 2.91705300 2.29386800 0.06506300 
    4484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4485 | 16> C 1.69069100 1.60259600 -0.02634400 
    4486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4487 | 17> C 0.42531800 2.18581300 0.08936900 
    4488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4489 | 18> C 0.45737000 3.57015100 0.36026900 
    4490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4491 | 19> C 3.96753200 1.30283700 -0.14268100 
    4492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4493 | 20> C 3.30955600 0.06783600 -0.33624500 
    4494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4495 | 21> N 1.93184300 0.25723600 -0.26083200 
    4496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4497 | 22> C 5.36247800 1.33320100 -0.18527700 
    4498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4499 | 23> C 6.09374300 0.15731200 -0.42307300 
    4500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4501 | 24> C 5.39015300 -1.04960500 -0.61101800 
    4502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4503 | 25> C 3.99388300 -1.12086700 -0.56238500 
    4504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4505 | 26> C 0.95279800 -0.71432400 -0.39652900 
    4506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4507 | 27> C 1.32317300 -2.05141500 -0.64944600 
    4508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4509 | 28> C 0.28775000 -2.97355000 -0.84934100 
    4510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4511 | 29> C -1.04713500 -2.62353800 -0.73129800 
    4512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4513 | 30> C -1.40323200 -1.30278400 -0.40318500 
    4514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4515 | 31> C -0.40535300 -0.29009800 -0.28388400 
    4516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4517 | 32> C 1.55478200 5.83184700 0.77225400 
    4518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4519 | 33> C 7.63429500 0.14147500 -0.48630500 
    4520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4521 | 34> C 8.18484100 -0.81274900 0.60032900 
    4522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4523 | 35> C 8.08751900 -0.35258800 -1.88084900 
    4524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4525 | 36> C 8.24369400 1.53634100 -0.24954900 
    4526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4527 | 37> C 2.94211500 6.49684300 0.85572200 
    4528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4529 | 38> C 0.83672700 6.05313300 2.12483300 
    4530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4531 | 39> C 0.75745200 6.53455000 -0.35236100 
    4532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4533 | 40> B -0.76703000 1.20971400 -0.10601300 
    4534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4535 | 41> N -2.73864100 -0.93134000 -0.22992400 
    4536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4537 | 42> C -3.91673100 -1.72137200 -0.14115800 
    4538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4539 | 43> C -5.03918500 -0.85873000 -0.14440200 
    4540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4541 | 44> C -4.53452700 0.50156700 -0.18992200 
    4542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4543 | 45> C -3.12777300 0.40937000 -0.20496000 
    4544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4545 | 46> C -5.12531800 1.75829900 -0.20162400 
    4546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4547 | 47> C -4.32773200 2.92206900 -0.22179400 
    4548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4549 | 48> C -2.93472700 2.77288000 -0.20487900 
    4550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4551 | 49> C -2.27686400 1.51994600 -0.18055300 
    4552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4553 | 50> C -4.10754500 -3.09581600 0.02148300 
    4554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4555 | 51> C -5.41155700 -3.57900500 0.11093100 
    4556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4557 | 52> C -6.54907000 -2.74784700 0.05980000 
    4558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4559 | 53> C -6.33569700 -1.37145000 -0.05627500 
    4560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4561 | 54> C -5.01719300 4.30085100 -0.25431400 
    4562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4563 | 55> C -5.89419000 4.40912300 -1.52446000 
    4564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4565 | 56> C -5.90947700 4.46193300 0.99949800 
    4566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4567 | 57> C -4.00789400 5.46482500 -0.27240000 
    4568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4569 | 58> C -7.95413800 -3.37105400 0.15258800 
    4570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4571 | 59> C -8.09302800 -4.14329100 1.48610200 
    4572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4573 | 60> C -8.16178600 -4.34816800 -1.02887900 
    4574 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4575 | 61> C -9.06798200 -2.30852100 0.09733400 
    4576 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4577 | 62> P 3.04684700 -2.65826800 -0.78634600 
    4578 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4579 | 63> C 3.33071900 -3.62300600 0.76076000 
    4580 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4581 | 64> C 3.86809900 -4.91240500 0.69724300 
    4582 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4583 | 65> C 4.09252000 -5.63509900 1.87066900 
    4584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4585 | 66> C 3.78173600 -5.07452700 3.10958300 
    4586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4587 | 67> C 3.24373200 -3.78670200 3.17783700 
    4588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4589 | 68> C 3.01853200 -3.06264000 2.00889200 
    4590 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4591 | 69> S 3.45847100 -3.68798600 -2.42240900 
    4592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4593 | 70> H 3.80892100 4.21743600 0.39053100 
    4594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4595 | 71> H -0.48484500 4.08660600 0.50139500 
    4596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4597 | 72> H 5.87522000 2.27602400 -0.03652800 
    4598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4599 | 73> H 5.93914100 -1.96351600 -0.81300900 
    4600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4601 | 74> H 0.54129700 -3.99257600 -1.12671400 
    4602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4603 | 75> H -1.80125600 -3.36276400 -0.95011000 
    4604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4605 | 76> H 9.27972100 -0.83729900 0.56536700 
    4606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4607 | 77> H 7.88399800 -0.48307600 1.60018100 
    4608 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4609 | 78> H 7.82589300 -1.83696900 0.46476200 
    4610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4611 | 79> H 9.18155200 -0.37521800 -1.93824600 
    4612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4613 | 80> H 7.71890800 0.31038000 -2.67015200 
    4614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4615 | 81> H 7.72186200 -1.36041900 -2.09628500 
    4616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4617 | 82> H 9.33514500 1.47328900 -0.30196900 
    4618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4619 | 83> H 7.98436700 1.93352700 0.73751800 
    4620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4621 | 84> H 7.92041800 2.25824000 -1.00675900 
    4622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4623 | 85> H 3.55357700 6.06872500 1.65689200 
    4624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4625 | 86> H 2.82598000 7.56460600 1.06681500 
    4626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4627 | 87> H 3.49562200 6.40640500 -0.08474400 
    4628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4629 | 88> H 1.38568300 5.57498800 2.94261700 
    4630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4631 | 89> H 0.76170700 7.12380300 2.34596700 
    4632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4633 | 90> H -0.17740200 5.64323100 2.12046100 
    4634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4635 | 91> H 1.24226800 6.39187500 -1.32353400 
    4636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4637 | 92> H 0.69299000 7.61130600 -0.15906300 
    4638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4639 | 93> H -0.26373300 6.15052400 -0.43026000 
    4640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4641 | 94> H -6.20817200 1.84066800 -0.19946400 
    4642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4643 | 95> H -2.31962400 3.66160200 -0.22504900 
    4644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4645 | 96> H -3.28500400 -3.78914500 0.12133900 
    4646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4647 | 97> H -5.54037700 -4.64957700 0.23480500 
    4648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4649 | 98> H -7.17072200 -0.68067300 -0.06543100 
    4650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4651 | 99> H -6.66543200 3.63372300 -1.55502300 
    4652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4653 |100> H -6.39886200 5.38118900 -1.55873300 
    4654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4655 |101> H -5.28599500 4.30970100 -2.42932600 
    4656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4657 |102> H -5.31303500 4.39720000 1.91536600 
    4658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4659 |103> H -6.68420900 3.69112700 1.05177100 
    4660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4661 |104> H -6.41126500 5.43602600 0.98848500 
    4662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4663 |105> H -3.37389500 5.46902200 0.62044900 
    4664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4665 |106> H -3.36039000 5.43069500 -1.15470800 
    4666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4667 |107> H -4.54644300 6.41758700 -0.29671100 
    4668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4669 |108> H -9.09080900 -4.58918900 1.56558600 
    4670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4671 |109> H -7.94978600 -3.47567200 2.34188100 
    4672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4673 |110> H -7.36165100 -4.95264000 1.56880400 
    4674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4675 |111> H -9.15405400 -4.80968600 -0.97247900 
    4676 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4677 |112> H -8.08400100 -3.82537000 -1.98764700 
    4678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4679 |113> H -7.42023200 -5.15249800 -1.02683600 
    4680 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4681 |114> H -10.04592100 -2.79636400 0.15904900 
    4682 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4683 |115> H -9.00007200 -1.60179900 0.93100900 
    4684 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4685 |116> H -9.04272600 -1.73948800 -0.83784000 
    4686 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4687 |117> H 4.10203900 -5.33735500 -0.27421900 
    4688 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4689 |118> H 4.50903000 -6.63656700 1.81428700 
    4690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4691 |119> H 3.95621500 -5.63840900 4.02143900 
    4692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4693 |120> H 2.99892500 -3.34763200 4.14052900 
    4694 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4695 |121> H 2.59819800 -2.06290200 2.07133700 
    4696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4697 |122> * 
    4698 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4699 |123> 
    4700 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4701 |124> 
    4702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4703 |125> 
    4704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4705 the following data has been read: error, multiplicity, opt_steps, 
    4706 scf_energy, n_alpha, n_beta 
    4707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4708 an error occured while reading the ORCA output file 
    4709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4710 last line read: 
    4711 \-------------------------------------------------------------------------------- 
    4712  
    4713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4714 the following data has been read: error, multiplicity, opt_steps, 
    4715 scf_energy, n_alpha, n_beta 
    4716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4717 INPUT FILE 
    4718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4719  
    4720 ================================================================================ 
    4721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4722 NAME = hxf.inp 
    4723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4724 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    4725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4726 | 2> %maxcore 230000 
    4727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4728 | 3> %pal nprocs 24 end 
    4729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4730 | 4> %basis 
    4731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4732 | 5> end 
    4733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4734 | 6> %tddft 
    4735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4736 | 7> nroots=5 
    4737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4738 | 8> TDA false 
    4739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4740 | 9> dosoc true 
    4741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4742 | 10> printlevel 3 
    4743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4744 | 11> end 
    4745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4746 | 12> * xyz 0 1 
    4747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4748 | 13> C 1.64409500 4.31967000 0.47598700 
    4749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4750 | 14> C 2.88006300 3.66435400 0.31572700 
    4751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4752 | 15> C 2.91705300 2.29386800 0.06506300 
    4753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4754 | 16> C 1.69069100 1.60259600 -0.02634400 
    4755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4756 | 17> C 0.42531800 2.18581300 0.08936900 
    4757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4758 | 18> C 0.45737000 3.57015100 0.36026900 
    4759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4760 | 19> C 3.96753200 1.30283700 -0.14268100 
    4761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4762 | 20> C 3.30955600 0.06783600 -0.33624500 
    4763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4764 | 21> N 1.93184300 0.25723600 -0.26083200 
    4765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4766 | 22> C 5.36247800 1.33320100 -0.18527700 
    4767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4768 | 23> C 6.09374300 0.15731200 -0.42307300 
    4769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4770 | 24> C 5.39015300 -1.04960500 -0.61101800 
    4771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4772 | 25> C 3.99388300 -1.12086700 -0.56238500 
    4773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4774 | 26> C 0.95279800 -0.71432400 -0.39652900 
    4775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4776 | 27> C 1.32317300 -2.05141500 -0.64944600 
    4777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4778 | 28> C 0.28775000 -2.97355000 -0.84934100 
    4779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4780 | 29> C -1.04713500 -2.62353800 -0.73129800 
    4781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4782 | 30> C -1.40323200 -1.30278400 -0.40318500 
    4783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4784 | 31> C -0.40535300 -0.29009800 -0.28388400 
    4785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4786 | 32> C 1.55478200 5.83184700 0.77225400 
    4787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4788 | 33> C 7.63429500 0.14147500 -0.48630500 
    4789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4790 | 34> C 8.18484100 -0.81274900 0.60032900 
    4791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4792 | 35> C 8.08751900 -0.35258800 -1.88084900 
    4793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4794 | 36> C 8.24369400 1.53634100 -0.24954900 
    4795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4796 | 37> C 2.94211500 6.49684300 0.85572200 
    4797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4798 | 38> C 0.83672700 6.05313300 2.12483300 
    4799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4800 | 39> C 0.75745200 6.53455000 -0.35236100 
    4801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4802 | 40> B -0.76703000 1.20971400 -0.10601300 
    4803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4804 | 41> N -2.73864100 -0.93134000 -0.22992400 
    4805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4806 | 42> C -3.91673100 -1.72137200 -0.14115800 
    4807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4808 | 43> C -5.03918500 -0.85873000 -0.14440200 
    4809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4810 | 44> C -4.53452700 0.50156700 -0.18992200 
    4811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4812 | 45> C -3.12777300 0.40937000 -0.20496000 
    4813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4814 | 46> C -5.12531800 1.75829900 -0.20162400 
    4815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4816 | 47> C -4.32773200 2.92206900 -0.22179400 
    4817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4818 | 48> C -2.93472700 2.77288000 -0.20487900 
    4819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4820 | 49> C -2.27686400 1.51994600 -0.18055300 
    4821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4822 | 50> C -4.10754500 -3.09581600 0.02148300 
    4823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4824 | 51> C -5.41155700 -3.57900500 0.11093100 
    4825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4826 | 52> C -6.54907000 -2.74784700 0.05980000 
    4827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4828 | 53> C -6.33569700 -1.37145000 -0.05627500 
    4829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4830 | 54> C -5.01719300 4.30085100 -0.25431400 
    4831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4832 | 55> C -5.89419000 4.40912300 -1.52446000 
    4833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4834 | 56> C -5.90947700 4.46193300 0.99949800 
    4835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4836 | 57> C -4.00789400 5.46482500 -0.27240000 
    4837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4838 | 58> C -7.95413800 -3.37105400 0.15258800 
    4839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4840 | 59> C -8.09302800 -4.14329100 1.48610200 
    4841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4842 | 60> C -8.16178600 -4.34816800 -1.02887900 
    4843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4844 | 61> C -9.06798200 -2.30852100 0.09733400 
    4845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4846 | 62> P 3.04684700 -2.65826800 -0.78634600 
    4847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4848 | 63> C 3.33071900 -3.62300600 0.76076000 
    4849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4850 | 64> C 3.86809900 -4.91240500 0.69724300 
    4851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4852 | 65> C 4.09252000 -5.63509900 1.87066900 
    4853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4854 | 66> C 3.78173600 -5.07452700 3.10958300 
    4855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4856 | 67> C 3.24373200 -3.78670200 3.17783700 
    4857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4858 | 68> C 3.01853200 -3.06264000 2.00889200 
    4859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4860 | 69> S 3.45847100 -3.68798600 -2.42240900 
    4861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4862 | 70> H 3.80892100 4.21743600 0.39053100 
    4863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4864 | 71> H -0.48484500 4.08660600 0.50139500 
    4865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4866 | 72> H 5.87522000 2.27602400 -0.03652800 
    4867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4868 | 73> H 5.93914100 -1.96351600 -0.81300900 
    4869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4870 | 74> H 0.54129700 -3.99257600 -1.12671400 
    4871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4872 | 75> H -1.80125600 -3.36276400 -0.95011000 
    4873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4874 | 76> H 9.27972100 -0.83729900 0.56536700 
    4875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4876 | 77> H 7.88399800 -0.48307600 1.60018100 
    4877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4878 | 78> H 7.82589300 -1.83696900 0.46476200 
    4879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4880 | 79> H 9.18155200 -0.37521800 -1.93824600 
    4881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4882 | 80> H 7.71890800 0.31038000 -2.67015200 
    4883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4884 | 81> H 7.72186200 -1.36041900 -2.09628500 
    4885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4886 | 82> H 9.33514500 1.47328900 -0.30196900 
    4887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4888 | 83> H 7.98436700 1.93352700 0.73751800 
    4889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4890 | 84> H 7.92041800 2.25824000 -1.00675900 
    4891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4892 | 85> H 3.55357700 6.06872500 1.65689200 
    4893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4894 | 86> H 2.82598000 7.56460600 1.06681500 
    4895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4896 | 87> H 3.49562200 6.40640500 -0.08474400 
    4897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4898 | 88> H 1.38568300 5.57498800 2.94261700 
    4899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4900 | 89> H 0.76170700 7.12380300 2.34596700 
    4901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4902 | 90> H -0.17740200 5.64323100 2.12046100 
    4903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4904 | 91> H 1.24226800 6.39187500 -1.32353400 
    4905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4906 | 92> H 0.69299000 7.61130600 -0.15906300 
    4907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4908 | 93> H -0.26373300 6.15052400 -0.43026000 
    4909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4910 | 94> H -6.20817200 1.84066800 -0.19946400 
    4911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4912 | 95> H -2.31962400 3.66160200 -0.22504900 
    4913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4914 | 96> H -3.28500400 -3.78914500 0.12133900 
    4915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4916 | 97> H -5.54037700 -4.64957700 0.23480500 
    4917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4918 | 98> H -7.17072200 -0.68067300 -0.06543100 
    4919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4920 | 99> H -6.66543200 3.63372300 -1.55502300 
    4921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4922 |100> H -6.39886200 5.38118900 -1.55873300 
    4923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4924 |101> H -5.28599500 4.30970100 -2.42932600 
    4925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4926 |102> H -5.31303500 4.39720000 1.91536600 
    4927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4928 |103> H -6.68420900 3.69112700 1.05177100 
    4929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4930 |104> H -6.41126500 5.43602600 0.98848500 
    4931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4932 |105> H -3.37389500 5.46902200 0.62044900 
    4933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4934 |106> H -3.36039000 5.43069500 -1.15470800 
    4935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4936 |107> H -4.54644300 6.41758700 -0.29671100 
    4937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4938 |108> H -9.09080900 -4.58918900 1.56558600 
    4939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4940 |109> H -7.94978600 -3.47567200 2.34188100 
    4941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4942 |110> H -7.36165100 -4.95264000 1.56880400 
    4943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4944 |111> H -9.15405400 -4.80968600 -0.97247900 
    4945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4946 |112> H -8.08400100 -3.82537000 -1.98764700 
    4947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4948 |113> H -7.42023200 -5.15249800 -1.02683600 
    4949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4950 |114> H -10.04592100 -2.79636400 0.15904900 
    4951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4952 |115> H -9.00007200 -1.60179900 0.93100900 
    4953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4954 |116> H -9.04272600 -1.73948800 -0.83784000 
    4955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4956 |117> H 4.10203900 -5.33735500 -0.27421900 
    4957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4958 |118> H 4.50903000 -6.63656700 1.81428700 
    4959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4960 |119> H 3.95621500 -5.63840900 4.02143900 
    4961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4962 |120> H 2.99892500 -3.34763200 4.14052900 
    4963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4964 |121> H 2.59819800 -2.06290200 2.07133700 
    4965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4966 |122> * 
    4967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4968 |123> 
    4969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4970 |124> 
    4971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4972 |125> 
    4973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4974 the following data has been read: error, multiplicity, opt_steps, 
    4975 scf_energy, n_alpha, n_beta 
    4976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4977 an error occured while reading the ORCA output file 
    4978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4979 last line read: 
    4980 \-------------------------------------------------------------------------------- 
    4981  
    4982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4983 the following data has been read: error, multiplicity, opt_steps 
    4984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4985 INPUT FILE 
    4986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4987  
    4988 ================================================================================ 
    4989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4990 NAME = hxf.inp 
    4991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4992 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    4993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4994 | 2> %maxcore 145000 
    4995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4996 | 3> %pal nprocs 12 end 
    4997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    4998 | 4> %basis 
    4999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5000 | 5> end 
    5001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5002 | 6> %tddft 
    5003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5004 | 7> nroots=5 
    5005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5006 | 8> TDA false 
    5007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5008 | 9> dosoc true 
    5009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5010 | 10> printlevel 3 
    5011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5012 | 11> end 
    5013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5014 | 12> * xyz 0 1 
    5015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5016 | 13> C 1.35058200 4.52952000 0.37951100 
    5017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5018 | 14> C 2.60768600 3.91637200 0.21603000 
    5019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5020 | 15> C 2.69445100 2.53509200 0.05234800 
    5021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5022 | 16> C 1.49552000 1.78990100 0.05845800 
    5023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5024 | 17> C 0.20893200 2.32969400 0.15529000 
    5025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5026 | 18> C 0.19283900 3.72876800 0.33881700 
    5027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5028 | 19> C 3.77711900 1.57736500 -0.15307500 
    5029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5030 | 20> C 3.16650900 0.30688700 -0.22195000 
    5031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5032 | 21> N 1.78587100 0.44217000 -0.08916600 
    5033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5034 | 22> C 5.16317900 1.66030500 -0.30881400 
    5035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5036 | 23> C 5.92605300 0.50432800 -0.54671600 
    5037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5038 | 24> C 5.26829700 -0.74234000 -0.59972800 
    5039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5040 | 25> C 3.88894000 -0.86453300 -0.41529200 
    5041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5042 | 26> C 0.84058700 -0.56468300 -0.21658400 
    5043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5044 | 27> C 1.26203700 -1.89375100 -0.42602600 
    5045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5046 | 28> C 0.27414000 -2.84527300 -0.70284200 
    5047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5048 | 29> C -1.07555500 -2.53595500 -0.65248700 
    5049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5050 | 30> C -1.48870400 -1.23193300 -0.32268500 
    5051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5052 | 31> C -0.53224600 -0.18378200 -0.16432600 
    5053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5054 | 32> C 1.20651700 6.05098300 0.59578300 
    5055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5056 | 33> C 7.45296400 0.55164500 -0.75451700 
    5057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5058 | 34> C 8.14821800 -0.29776100 0.33596300 
    5059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5060 | 35> C 7.79880600 -0.02093500 -2.14970700 
    5061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5062 | 36> C 8.01129000 1.98488900 -0.67362500 
    5063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5064 | 37> C 2.56706600 6.77404500 0.60059000 
    5065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5066 | 38> C 0.52084100 6.31484800 1.95748400 
    5067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5068 | 39> C 0.34752300 6.66026800 -0.53770300 
    5069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5070 | 40> B -0.94897700 1.30499100 -0.01268400 
    5071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5072 | 41> N -2.84099100 -0.90790200 -0.19483600 
    5073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5074 | 42> C -3.99175100 -1.74061100 -0.15034800 
    5075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5076 | 43> C -5.14378500 -0.91886600 -0.17912600 
    5077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5078 | 44> C -4.68732800 0.45889600 -0.19372700 
    5079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5080 | 45> C -3.27798900 0.41806600 -0.16878400 
    5081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5082 | 46> C -5.32404800 1.69274600 -0.20835800 
    5083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5084 | 47> C -4.56957300 2.88485600 -0.19252500 
    5085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5086 | 48> C -3.17299400 2.78663000 -0.14105200 
    5087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5088 | 49> C -2.46869300 1.55903100 -0.11372000 
    5089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5090 | 50> C -4.13731800 -3.12293300 -0.00900900 
    5091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5092 | 51> C -5.42516300 -3.65363500 0.03195300 
    5093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5094 | 52> C -6.58998900 -2.86335300 -0.04822100 
    5095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5096 | 53> C -6.42313800 -1.47874600 -0.14013400 
    5097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5098 | 54> C -5.30800800 4.23810900 -0.22491600 
    5099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5100 | 55> C -6.15834800 4.33143500 -1.51422800 
    5101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5102 | 56> C -6.23509000 4.34937400 1.00894700 
    5103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5104 | 57> C -4.34157100 5.43775700 -0.20425100 
    5105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5106 | 58> C -7.97356700 -3.53847700 -0.01464400 
    5107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5108 | 59> C -8.13187400 -4.33553200 1.30195700 
    5109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5110 | 60> C -8.10121500 -4.50473700 -1.21631900 
    5111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5112 | 61> C -9.12306900 -2.51640000 -0.09629100 
    5113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5114 | 62> P 3.00377400 -2.44864300 -0.35025700 
    5115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5116 | 63> C 3.22864900 -3.03537700 1.38772100 
    5117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5118 | 64> C 3.71732900 -4.32289500 1.62943600 
    5119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5120 | 65> C 3.88272100 -4.77262600 2.94044100 
    5121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5122 | 66> C 3.56205300 -3.93991400 4.01275600 
    5123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5124 | 67> C 3.07351300 -2.65252100 3.77514000 
    5125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5126 | 68> C 2.90621400 -2.20005600 2.46776500 
    5127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5128 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    5129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5130 | 70> H 3.51363500 4.51113500 0.21836800 
    5131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5132 | 71> H -0.76511600 4.21923900 0.46392400 
    5133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5134 | 72> H 5.64327200 2.63044100 -0.25940600 
    5135 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5136 | 73> H 5.83006700 -1.64968200 -0.79983000 
    5137 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5138 | 74> H 0.58938100 -3.84728200 -0.98153400 
    5139 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5140 | 75> H -1.79521600 -3.29277500 -0.92205700 
    5141 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5142 | 76> H 9.23492300 -0.27943700 0.19690400 
    5143 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5144 | 77> H 7.92707900 0.09032400 1.33569200 
    5145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5146 | 78> H 7.82694600 -1.34266500 0.30509100 
    5147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5148 | 79> H 8.88244700 -0.00005200 -2.31116800 
    5149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5150 | 80> H 7.32556700 0.56756900 -2.94233900 
    5151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5152 | 81> H 7.46617900 -1.05665300 -2.26107700 
    5153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5154 | 82> H 9.09450300 1.96470400 -0.82855200 
    5155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5156 | 83> H 7.82798800 2.44128000 0.30484200 
    5157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5158 | 84> H 7.58144600 2.63486700 -1.44293200 
    5159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5160 | 85> H 3.21872700 6.41368600 1.40342200 
    5161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5162 | 86> H 2.41353800 7.84620000 0.75903000 
    5163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5164 | 87> H 3.09605500 6.65564900 -0.35084100 
    5165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5166 | 88> H 1.11418700 5.90315100 2.78039400 
    5167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5168 | 89> H 0.40735700 7.39175700 2.12532600 
    5169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5170 | 90> H -0.47458700 5.86399700 2.00729400 
    5171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5172 | 91> H 0.81221700 6.49264600 -1.51473900 
    5173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5174 | 92> H 0.23746000 7.74110000 -0.39424300 
    5175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5176 | 93> H -0.65638300 6.22683900 -0.56804900 
    5177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5178 | 94> H -6.40889500 1.73494900 -0.23535300 
    5179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5180 | 95> H -2.59309500 3.69859700 -0.13318200 
    5181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5182 | 96> H -3.29359200 -3.78717000 0.10968800 
    5183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5184 | 97> H -5.51871700 -4.72970000 0.13894100 
    5185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5186 | 98> H -7.28184000 -0.81820100 -0.16932400 
    5187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5188 | 99> H -6.90058700 3.52975300 -1.57222500 
    5189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5190 |100> H -6.69672300 5.28523300 -1.54881500 
    5191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5192 |101> H -5.52625000 4.26523100 -2.40564700 
    5193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5194 |102> H -5.65820700 4.29597600 1.93795400 
    5195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5196 |103> H -6.97973000 3.54830000 1.03293700 
    5197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5198 |104> H -6.77425900 5.30328500 0.99736500 
    5199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5200 |105> H -3.72896100 5.45211600 0.70328000 
    5201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5202 |106> H -3.67298300 5.43806500 -1.07143600 
    5203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5204 |107> H -4.91319800 6.37097400 -0.22943200 
    5205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5206 |108> H -9.11455200 -4.81896600 1.33842100 
    5207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5208 |109> H -8.04483800 -3.67640000 2.17176100 
    5209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5210 |110> H -7.37428900 -5.11859200 1.40008600 
    5211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5212 |111> H -9.07644200 -5.00429400 -1.20303300 
    5213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5214 |112> H -8.00853300 -3.96496700 -2.16432200 
    5215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5216 |113> H -7.32964800 -5.27989100 -1.19745400 
    5217 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5218 |114> H -10.08398300 -3.04029400 -0.07718600 
    5219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5220 |115> H -9.11109300 -1.82050700 0.74904100 
    5221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5222 |116> H -9.08475200 -1.93288000 -1.02203000 
    5223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5224 |117> H 3.95930500 -4.95503300 0.77946000 
    5225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5226 |118> H 4.26217700 -5.77400800 3.12172200 
    5227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5228 |119> H 3.69117200 -4.29107500 5.03253300 
    5229 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5230 |120> H 2.82239700 -2.00182000 4.60765400 
    5231 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5232 |121> H 2.52441400 -1.19838800 2.29470900 
    5233 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5234 |122> * 
    5235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5236 |123> 
    5237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5238 |124> 
    5239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5240 |125> 
    5241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5242 the following data has been read: error, multiplicity, opt_steps 
    5243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5244 an error occured while reading the ORCA output file 
    5245  
    5246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5247 an error occured while reading the ORCA output file 
    5248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5249 last line read: 
    5250 \-------------------------------------------------------------------------------- 
    5251  
    5252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5253 the following data has been read: error, multiplicity, opt_steps, 
    5254 scf_energy, n_alpha, n_beta 
    5255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5256 INPUT FILE 
    5257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5258  
    5259 ================================================================================ 
    5260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5261 NAME = hxf.inp 
    5262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5263 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    5264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5265 | 2> %maxcore 230000 
    5266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5267 | 3> %pal nprocs 24 end 
    5268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5269 | 4> %basis 
    5270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5271 | 5> end 
    5272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5273 | 6> %tddft 
    5274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5275 | 7> nroots=5 
    5276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5277 | 8> TDA false 
    5278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5279 | 9> dosoc true 
    5280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5281 | 10> printlevel 3 
    5282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5283 | 11> end 
    5284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5285 | 12> * xyz 0 1 
    5286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5287 | 13> C 1.64409500 4.31967000 0.47598700 
    5288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5289 | 14> C 2.88006300 3.66435400 0.31572700 
    5290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5291 | 15> C 2.91705300 2.29386800 0.06506300 
    5292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5293 | 16> C 1.69069100 1.60259600 -0.02634400 
    5294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5295 | 17> C 0.42531800 2.18581300 0.08936900 
    5296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5297 | 18> C 0.45737000 3.57015100 0.36026900 
    5298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5299 | 19> C 3.96753200 1.30283700 -0.14268100 
    5300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5301 | 20> C 3.30955600 0.06783600 -0.33624500 
    5302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5303 | 21> N 1.93184300 0.25723600 -0.26083200 
    5304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5305 | 22> C 5.36247800 1.33320100 -0.18527700 
    5306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5307 | 23> C 6.09374300 0.15731200 -0.42307300 
    5308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5309 | 24> C 5.39015300 -1.04960500 -0.61101800 
    5310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5311 | 25> C 3.99388300 -1.12086700 -0.56238500 
    5312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5313 | 26> C 0.95279800 -0.71432400 -0.39652900 
    5314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5315 | 27> C 1.32317300 -2.05141500 -0.64944600 
    5316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5317 | 28> C 0.28775000 -2.97355000 -0.84934100 
    5318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5319 | 29> C -1.04713500 -2.62353800 -0.73129800 
    5320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5321 | 30> C -1.40323200 -1.30278400 -0.40318500 
    5322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5323 | 31> C -0.40535300 -0.29009800 -0.28388400 
    5324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5325 | 32> C 1.55478200 5.83184700 0.77225400 
    5326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5327 | 33> C 7.63429500 0.14147500 -0.48630500 
    5328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5329 | 34> C 8.18484100 -0.81274900 0.60032900 
    5330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5331 | 35> C 8.08751900 -0.35258800 -1.88084900 
    5332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5333 | 36> C 8.24369400 1.53634100 -0.24954900 
    5334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5335 | 37> C 2.94211500 6.49684300 0.85572200 
    5336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5337 | 38> C 0.83672700 6.05313300 2.12483300 
    5338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5339 | 39> C 0.75745200 6.53455000 -0.35236100 
    5340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5341 | 40> B -0.76703000 1.20971400 -0.10601300 
    5342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5343 | 41> N -2.73864100 -0.93134000 -0.22992400 
    5344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5345 | 42> C -3.91673100 -1.72137200 -0.14115800 
    5346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5347 | 43> C -5.03918500 -0.85873000 -0.14440200 
    5348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5349 | 44> C -4.53452700 0.50156700 -0.18992200 
    5350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5351 | 45> C -3.12777300 0.40937000 -0.20496000 
    5352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5353 | 46> C -5.12531800 1.75829900 -0.20162400 
    5354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5355 | 47> C -4.32773200 2.92206900 -0.22179400 
    5356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5357 | 48> C -2.93472700 2.77288000 -0.20487900 
    5358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5359 | 49> C -2.27686400 1.51994600 -0.18055300 
    5360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5361 | 50> C -4.10754500 -3.09581600 0.02148300 
    5362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5363 | 51> C -5.41155700 -3.57900500 0.11093100 
    5364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5365 | 52> C -6.54907000 -2.74784700 0.05980000 
    5366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5367 | 53> C -6.33569700 -1.37145000 -0.05627500 
    5368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5369 | 54> C -5.01719300 4.30085100 -0.25431400 
    5370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5371 | 55> C -5.89419000 4.40912300 -1.52446000 
    5372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5373 | 56> C -5.90947700 4.46193300 0.99949800 
    5374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5375 | 57> C -4.00789400 5.46482500 -0.27240000 
    5376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5377 | 58> C -7.95413800 -3.37105400 0.15258800 
    5378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5379 | 59> C -8.09302800 -4.14329100 1.48610200 
    5380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5381 | 60> C -8.16178600 -4.34816800 -1.02887900 
    5382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5383 | 61> C -9.06798200 -2.30852100 0.09733400 
    5384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5385 | 62> P 3.04684700 -2.65826800 -0.78634600 
    5386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5387 | 63> C 3.33071900 -3.62300600 0.76076000 
    5388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5389 | 64> C 3.86809900 -4.91240500 0.69724300 
    5390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5391 | 65> C 4.09252000 -5.63509900 1.87066900 
    5392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5393 | 66> C 3.78173600 -5.07452700 3.10958300 
    5394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5395 | 67> C 3.24373200 -3.78670200 3.17783700 
    5396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5397 | 68> C 3.01853200 -3.06264000 2.00889200 
    5398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5399 | 69> S 3.45847100 -3.68798600 -2.42240900 
    5400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5401 | 70> H 3.80892100 4.21743600 0.39053100 
    5402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5403 | 71> H -0.48484500 4.08660600 0.50139500 
    5404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5405 | 72> H 5.87522000 2.27602400 -0.03652800 
    5406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5407 | 73> H 5.93914100 -1.96351600 -0.81300900 
    5408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5409 | 74> H 0.54129700 -3.99257600 -1.12671400 
    5410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5411 | 75> H -1.80125600 -3.36276400 -0.95011000 
    5412 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5413 | 76> H 9.27972100 -0.83729900 0.56536700 
    5414 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5415 | 77> H 7.88399800 -0.48307600 1.60018100 
    5416 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5417 | 78> H 7.82589300 -1.83696900 0.46476200 
    5418 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5419 | 79> H 9.18155200 -0.37521800 -1.93824600 
    5420 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5421 | 80> H 7.71890800 0.31038000 -2.67015200 
    5422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5423 | 81> H 7.72186200 -1.36041900 -2.09628500 
    5424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5425 | 82> H 9.33514500 1.47328900 -0.30196900 
    5426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5427 | 83> H 7.98436700 1.93352700 0.73751800 
    5428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5429 | 84> H 7.92041800 2.25824000 -1.00675900 
    5430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5431 | 85> H 3.55357700 6.06872500 1.65689200 
    5432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5433 | 86> H 2.82598000 7.56460600 1.06681500 
    5434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5435 | 87> H 3.49562200 6.40640500 -0.08474400 
    5436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5437 | 88> H 1.38568300 5.57498800 2.94261700 
    5438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5439 | 89> H 0.76170700 7.12380300 2.34596700 
    5440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5441 | 90> H -0.17740200 5.64323100 2.12046100 
    5442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5443 | 91> H 1.24226800 6.39187500 -1.32353400 
    5444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5445 | 92> H 0.69299000 7.61130600 -0.15906300 
    5446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5447 | 93> H -0.26373300 6.15052400 -0.43026000 
    5448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5449 | 94> H -6.20817200 1.84066800 -0.19946400 
    5450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5451 | 95> H -2.31962400 3.66160200 -0.22504900 
    5452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5453 | 96> H -3.28500400 -3.78914500 0.12133900 
    5454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5455 | 97> H -5.54037700 -4.64957700 0.23480500 
    5456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5457 | 98> H -7.17072200 -0.68067300 -0.06543100 
    5458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5459 | 99> H -6.66543200 3.63372300 -1.55502300 
    5460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5461 |100> H -6.39886200 5.38118900 -1.55873300 
    5462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5463 |101> H -5.28599500 4.30970100 -2.42932600 
    5464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5465 |102> H -5.31303500 4.39720000 1.91536600 
    5466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5467 |103> H -6.68420900 3.69112700 1.05177100 
    5468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5469 |104> H -6.41126500 5.43602600 0.98848500 
    5470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5471 |105> H -3.37389500 5.46902200 0.62044900 
    5472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5473 |106> H -3.36039000 5.43069500 -1.15470800 
    5474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5475 |107> H -4.54644300 6.41758700 -0.29671100 
    5476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5477 |108> H -9.09080900 -4.58918900 1.56558600 
    5478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5479 |109> H -7.94978600 -3.47567200 2.34188100 
    5480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5481 |110> H -7.36165100 -4.95264000 1.56880400 
    5482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5483 |111> H -9.15405400 -4.80968600 -0.97247900 
    5484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5485 |112> H -8.08400100 -3.82537000 -1.98764700 
    5486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5487 |113> H -7.42023200 -5.15249800 -1.02683600 
    5488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5489 |114> H -10.04592100 -2.79636400 0.15904900 
    5490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5491 |115> H -9.00007200 -1.60179900 0.93100900 
    5492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5493 |116> H -9.04272600 -1.73948800 -0.83784000 
    5494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5495 |117> H 4.10203900 -5.33735500 -0.27421900 
    5496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5497 |118> H 4.50903000 -6.63656700 1.81428700 
    5498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5499 |119> H 3.95621500 -5.63840900 4.02143900 
    5500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5501 |120> H 2.99892500 -3.34763200 4.14052900 
    5502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5503 |121> H 2.59819800 -2.06290200 2.07133700 
    5504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5505 |122> * 
    5506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5507 |123> 
    5508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5509 |124> 
    5510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5511 |125> 
    5512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5513 the following data has been read: error, multiplicity, opt_steps, 
    5514 scf_energy, n_alpha, n_beta 
    5515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5516 an error occured while reading the ORCA output file 
    5517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5518 last line read: 
    5519 \-------------------------------------------------------------------------------- 
    5520  
    5521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5522 the following data has been read: error, multiplicity, opt_steps, 
    5523 scf_energy, n_alpha, n_beta 
    5524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5525 INPUT FILE 
    5526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5527  
    5528 ================================================================================ 
    5529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5530 NAME = hxf.inp 
    5531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5532 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    5533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5534 | 2> %maxcore 230000 
    5535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5536 | 3> %pal nprocs 24 end 
    5537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5538 | 4> %basis 
    5539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5540 | 5> end 
    5541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5542 | 6> %tddft 
    5543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5544 | 7> nroots=5 
    5545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5546 | 8> TDA false 
    5547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5548 | 9> dosoc true 
    5549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5550 | 10> printlevel 3 
    5551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5552 | 11> end 
    5553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5554 | 12> * xyz 0 1 
    5555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5556 | 13> C 1.64409500 4.31967000 0.47598700 
    5557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5558 | 14> C 2.88006300 3.66435400 0.31572700 
    5559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5560 | 15> C 2.91705300 2.29386800 0.06506300 
    5561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5562 | 16> C 1.69069100 1.60259600 -0.02634400 
    5563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5564 | 17> C 0.42531800 2.18581300 0.08936900 
    5565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5566 | 18> C 0.45737000 3.57015100 0.36026900 
    5567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5568 | 19> C 3.96753200 1.30283700 -0.14268100 
    5569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5570 | 20> C 3.30955600 0.06783600 -0.33624500 
    5571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5572 | 21> N 1.93184300 0.25723600 -0.26083200 
    5573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5574 | 22> C 5.36247800 1.33320100 -0.18527700 
    5575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5576 | 23> C 6.09374300 0.15731200 -0.42307300 
    5577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5578 | 24> C 5.39015300 -1.04960500 -0.61101800 
    5579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5580 | 25> C 3.99388300 -1.12086700 -0.56238500 
    5581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5582 | 26> C 0.95279800 -0.71432400 -0.39652900 
    5583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5584 | 27> C 1.32317300 -2.05141500 -0.64944600 
    5585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5586 | 28> C 0.28775000 -2.97355000 -0.84934100 
    5587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5588 | 29> C -1.04713500 -2.62353800 -0.73129800 
    5589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5590 | 30> C -1.40323200 -1.30278400 -0.40318500 
    5591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5592 | 31> C -0.40535300 -0.29009800 -0.28388400 
    5593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5594 | 32> C 1.55478200 5.83184700 0.77225400 
    5595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5596 | 33> C 7.63429500 0.14147500 -0.48630500 
    5597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5598 | 34> C 8.18484100 -0.81274900 0.60032900 
    5599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5600 | 35> C 8.08751900 -0.35258800 -1.88084900 
    5601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5602 | 36> C 8.24369400 1.53634100 -0.24954900 
    5603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5604 | 37> C 2.94211500 6.49684300 0.85572200 
    5605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5606 | 38> C 0.83672700 6.05313300 2.12483300 
    5607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5608 | 39> C 0.75745200 6.53455000 -0.35236100 
    5609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5610 | 40> B -0.76703000 1.20971400 -0.10601300 
    5611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5612 | 41> N -2.73864100 -0.93134000 -0.22992400 
    5613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5614 | 42> C -3.91673100 -1.72137200 -0.14115800 
    5615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5616 | 43> C -5.03918500 -0.85873000 -0.14440200 
    5617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5618 | 44> C -4.53452700 0.50156700 -0.18992200 
    5619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5620 | 45> C -3.12777300 0.40937000 -0.20496000 
    5621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5622 | 46> C -5.12531800 1.75829900 -0.20162400 
    5623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5624 | 47> C -4.32773200 2.92206900 -0.22179400 
    5625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5626 | 48> C -2.93472700 2.77288000 -0.20487900 
    5627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5628 | 49> C -2.27686400 1.51994600 -0.18055300 
    5629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5630 | 50> C -4.10754500 -3.09581600 0.02148300 
    5631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5632 | 51> C -5.41155700 -3.57900500 0.11093100 
    5633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5634 | 52> C -6.54907000 -2.74784700 0.05980000 
    5635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5636 | 53> C -6.33569700 -1.37145000 -0.05627500 
    5637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5638 | 54> C -5.01719300 4.30085100 -0.25431400 
    5639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5640 | 55> C -5.89419000 4.40912300 -1.52446000 
    5641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5642 | 56> C -5.90947700 4.46193300 0.99949800 
    5643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5644 | 57> C -4.00789400 5.46482500 -0.27240000 
    5645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5646 | 58> C -7.95413800 -3.37105400 0.15258800 
    5647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5648 | 59> C -8.09302800 -4.14329100 1.48610200 
    5649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5650 | 60> C -8.16178600 -4.34816800 -1.02887900 
    5651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5652 | 61> C -9.06798200 -2.30852100 0.09733400 
    5653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5654 | 62> P 3.04684700 -2.65826800 -0.78634600 
    5655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5656 | 63> C 3.33071900 -3.62300600 0.76076000 
    5657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5658 | 64> C 3.86809900 -4.91240500 0.69724300 
    5659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5660 | 65> C 4.09252000 -5.63509900 1.87066900 
    5661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5662 | 66> C 3.78173600 -5.07452700 3.10958300 
    5663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5664 | 67> C 3.24373200 -3.78670200 3.17783700 
    5665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5666 | 68> C 3.01853200 -3.06264000 2.00889200 
    5667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5668 | 69> S 3.45847100 -3.68798600 -2.42240900 
    5669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5670 | 70> H 3.80892100 4.21743600 0.39053100 
    5671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5672 | 71> H -0.48484500 4.08660600 0.50139500 
    5673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5674 | 72> H 5.87522000 2.27602400 -0.03652800 
    5675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5676 | 73> H 5.93914100 -1.96351600 -0.81300900 
    5677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5678 | 74> H 0.54129700 -3.99257600 -1.12671400 
    5679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5680 | 75> H -1.80125600 -3.36276400 -0.95011000 
    5681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5682 | 76> H 9.27972100 -0.83729900 0.56536700 
    5683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5684 | 77> H 7.88399800 -0.48307600 1.60018100 
    5685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5686 | 78> H 7.82589300 -1.83696900 0.46476200 
    5687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5688 | 79> H 9.18155200 -0.37521800 -1.93824600 
    5689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5690 | 80> H 7.71890800 0.31038000 -2.67015200 
    5691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5692 | 81> H 7.72186200 -1.36041900 -2.09628500 
    5693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5694 | 82> H 9.33514500 1.47328900 -0.30196900 
    5695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5696 | 83> H 7.98436700 1.93352700 0.73751800 
    5697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5698 | 84> H 7.92041800 2.25824000 -1.00675900 
    5699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5700 | 85> H 3.55357700 6.06872500 1.65689200 
    5701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5702 | 86> H 2.82598000 7.56460600 1.06681500 
    5703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5704 | 87> H 3.49562200 6.40640500 -0.08474400 
    5705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5706 | 88> H 1.38568300 5.57498800 2.94261700 
    5707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5708 | 89> H 0.76170700 7.12380300 2.34596700 
    5709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5710 | 90> H -0.17740200 5.64323100 2.12046100 
    5711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5712 | 91> H 1.24226800 6.39187500 -1.32353400 
    5713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5714 | 92> H 0.69299000 7.61130600 -0.15906300 
    5715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5716 | 93> H -0.26373300 6.15052400 -0.43026000 
    5717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5718 | 94> H -6.20817200 1.84066800 -0.19946400 
    5719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5720 | 95> H -2.31962400 3.66160200 -0.22504900 
    5721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5722 | 96> H -3.28500400 -3.78914500 0.12133900 
    5723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5724 | 97> H -5.54037700 -4.64957700 0.23480500 
    5725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5726 | 98> H -7.17072200 -0.68067300 -0.06543100 
    5727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5728 | 99> H -6.66543200 3.63372300 -1.55502300 
    5729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5730 |100> H -6.39886200 5.38118900 -1.55873300 
    5731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5732 |101> H -5.28599500 4.30970100 -2.42932600 
    5733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5734 |102> H -5.31303500 4.39720000 1.91536600 
    5735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5736 |103> H -6.68420900 3.69112700 1.05177100 
    5737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5738 |104> H -6.41126500 5.43602600 0.98848500 
    5739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5740 |105> H -3.37389500 5.46902200 0.62044900 
    5741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5742 |106> H -3.36039000 5.43069500 -1.15470800 
    5743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5744 |107> H -4.54644300 6.41758700 -0.29671100 
    5745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5746 |108> H -9.09080900 -4.58918900 1.56558600 
    5747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5748 |109> H -7.94978600 -3.47567200 2.34188100 
    5749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5750 |110> H -7.36165100 -4.95264000 1.56880400 
    5751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5752 |111> H -9.15405400 -4.80968600 -0.97247900 
    5753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5754 |112> H -8.08400100 -3.82537000 -1.98764700 
    5755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5756 |113> H -7.42023200 -5.15249800 -1.02683600 
    5757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5758 |114> H -10.04592100 -2.79636400 0.15904900 
    5759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5760 |115> H -9.00007200 -1.60179900 0.93100900 
    5761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5762 |116> H -9.04272600 -1.73948800 -0.83784000 
    5763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5764 |117> H 4.10203900 -5.33735500 -0.27421900 
    5765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5766 |118> H 4.50903000 -6.63656700 1.81428700 
    5767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5768 |119> H 3.95621500 -5.63840900 4.02143900 
    5769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5770 |120> H 2.99892500 -3.34763200 4.14052900 
    5771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5772 |121> H 2.59819800 -2.06290200 2.07133700 
    5773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5774 |122> * 
    5775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5776 |123> 
    5777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5778 |124> 
    5779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5780 |125> 
    5781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5782 the following data has been read: error, multiplicity, opt_steps, 
    5783 scf_energy, n_alpha, n_beta 
    5784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5785 an error occured while reading the ORCA output file 
    5786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5787 last line read: 
    5788 \-------------------------------------------------------------------------------- 
    5789  
    5790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5791 the following data has been read: error, multiplicity, opt_steps 
    5792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5793 INPUT FILE 
    5794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5795  
    5796 ================================================================================ 
    5797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5798 NAME = hxf.inp 
    5799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5800 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    5801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5802 | 2> %maxcore 145000 
    5803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5804 | 3> %pal nprocs 12 end 
    5805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5806 | 4> %basis 
    5807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5808 | 5> end 
    5809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5810 | 6> %tddft 
    5811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5812 | 7> nroots=5 
    5813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5814 | 8> TDA false 
    5815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5816 | 9> dosoc true 
    5817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5818 | 10> printlevel 3 
    5819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5820 | 11> end 
    5821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5822 | 12> * xyz 0 1 
    5823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5824 | 13> C 1.35058200 4.52952000 0.37951100 
    5825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5826 | 14> C 2.60768600 3.91637200 0.21603000 
    5827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5828 | 15> C 2.69445100 2.53509200 0.05234800 
    5829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5830 | 16> C 1.49552000 1.78990100 0.05845800 
    5831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5832 | 17> C 0.20893200 2.32969400 0.15529000 
    5833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5834 | 18> C 0.19283900 3.72876800 0.33881700 
    5835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5836 | 19> C 3.77711900 1.57736500 -0.15307500 
    5837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5838 | 20> C 3.16650900 0.30688700 -0.22195000 
    5839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5840 | 21> N 1.78587100 0.44217000 -0.08916600 
    5841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5842 | 22> C 5.16317900 1.66030500 -0.30881400 
    5843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5844 | 23> C 5.92605300 0.50432800 -0.54671600 
    5845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5846 | 24> C 5.26829700 -0.74234000 -0.59972800 
    5847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5848 | 25> C 3.88894000 -0.86453300 -0.41529200 
    5849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5850 | 26> C 0.84058700 -0.56468300 -0.21658400 
    5851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5852 | 27> C 1.26203700 -1.89375100 -0.42602600 
    5853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5854 | 28> C 0.27414000 -2.84527300 -0.70284200 
    5855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5856 | 29> C -1.07555500 -2.53595500 -0.65248700 
    5857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5858 | 30> C -1.48870400 -1.23193300 -0.32268500 
    5859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5860 | 31> C -0.53224600 -0.18378200 -0.16432600 
    5861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5862 | 32> C 1.20651700 6.05098300 0.59578300 
    5863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5864 | 33> C 7.45296400 0.55164500 -0.75451700 
    5865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5866 | 34> C 8.14821800 -0.29776100 0.33596300 
    5867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5868 | 35> C 7.79880600 -0.02093500 -2.14970700 
    5869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5870 | 36> C 8.01129000 1.98488900 -0.67362500 
    5871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5872 | 37> C 2.56706600 6.77404500 0.60059000 
    5873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5874 | 38> C 0.52084100 6.31484800 1.95748400 
    5875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5876 | 39> C 0.34752300 6.66026800 -0.53770300 
    5877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5878 | 40> B -0.94897700 1.30499100 -0.01268400 
    5879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5880 | 41> N -2.84099100 -0.90790200 -0.19483600 
    5881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5882 | 42> C -3.99175100 -1.74061100 -0.15034800 
    5883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5884 | 43> C -5.14378500 -0.91886600 -0.17912600 
    5885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5886 | 44> C -4.68732800 0.45889600 -0.19372700 
    5887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5888 | 45> C -3.27798900 0.41806600 -0.16878400 
    5889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5890 | 46> C -5.32404800 1.69274600 -0.20835800 
    5891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5892 | 47> C -4.56957300 2.88485600 -0.19252500 
    5893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5894 | 48> C -3.17299400 2.78663000 -0.14105200 
    5895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5896 | 49> C -2.46869300 1.55903100 -0.11372000 
    5897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5898 | 50> C -4.13731800 -3.12293300 -0.00900900 
    5899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5900 | 51> C -5.42516300 -3.65363500 0.03195300 
    5901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5902 | 52> C -6.58998900 -2.86335300 -0.04822100 
    5903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5904 | 53> C -6.42313800 -1.47874600 -0.14013400 
    5905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5906 | 54> C -5.30800800 4.23810900 -0.22491600 
    5907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5908 | 55> C -6.15834800 4.33143500 -1.51422800 
    5909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5910 | 56> C -6.23509000 4.34937400 1.00894700 
    5911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5912 | 57> C -4.34157100 5.43775700 -0.20425100 
    5913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5914 | 58> C -7.97356700 -3.53847700 -0.01464400 
    5915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5916 | 59> C -8.13187400 -4.33553200 1.30195700 
    5917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5918 | 60> C -8.10121500 -4.50473700 -1.21631900 
    5919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5920 | 61> C -9.12306900 -2.51640000 -0.09629100 
    5921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5922 | 62> P 3.00377400 -2.44864300 -0.35025700 
    5923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5924 | 63> C 3.22864900 -3.03537700 1.38772100 
    5925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5926 | 64> C 3.71732900 -4.32289500 1.62943600 
    5927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5928 | 65> C 3.88272100 -4.77262600 2.94044100 
    5929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5930 | 66> C 3.56205300 -3.93991400 4.01275600 
    5931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5932 | 67> C 3.07351300 -2.65252100 3.77514000 
    5933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5934 | 68> C 2.90621400 -2.20005600 2.46776500 
    5935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5936 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    5937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5938 | 70> H 3.51363500 4.51113500 0.21836800 
    5939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5940 | 71> H -0.76511600 4.21923900 0.46392400 
    5941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5942 | 72> H 5.64327200 2.63044100 -0.25940600 
    5943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5944 | 73> H 5.83006700 -1.64968200 -0.79983000 
    5945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5946 | 74> H 0.58938100 -3.84728200 -0.98153400 
    5947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5948 | 75> H -1.79521600 -3.29277500 -0.92205700 
    5949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5950 | 76> H 9.23492300 -0.27943700 0.19690400 
    5951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5952 | 77> H 7.92707900 0.09032400 1.33569200 
    5953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5954 | 78> H 7.82694600 -1.34266500 0.30509100 
    5955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5956 | 79> H 8.88244700 -0.00005200 -2.31116800 
    5957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5958 | 80> H 7.32556700 0.56756900 -2.94233900 
    5959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5960 | 81> H 7.46617900 -1.05665300 -2.26107700 
    5961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5962 | 82> H 9.09450300 1.96470400 -0.82855200 
    5963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5964 | 83> H 7.82798800 2.44128000 0.30484200 
    5965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5966 | 84> H 7.58144600 2.63486700 -1.44293200 
    5967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5968 | 85> H 3.21872700 6.41368600 1.40342200 
    5969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5970 | 86> H 2.41353800 7.84620000 0.75903000 
    5971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5972 | 87> H 3.09605500 6.65564900 -0.35084100 
    5973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5974 | 88> H 1.11418700 5.90315100 2.78039400 
    5975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5976 | 89> H 0.40735700 7.39175700 2.12532600 
    5977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5978 | 90> H -0.47458700 5.86399700 2.00729400 
    5979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5980 | 91> H 0.81221700 6.49264600 -1.51473900 
    5981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5982 | 92> H 0.23746000 7.74110000 -0.39424300 
    5983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5984 | 93> H -0.65638300 6.22683900 -0.56804900 
    5985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5986 | 94> H -6.40889500 1.73494900 -0.23535300 
    5987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5988 | 95> H -2.59309500 3.69859700 -0.13318200 
    5989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5990 | 96> H -3.29359200 -3.78717000 0.10968800 
    5991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5992 | 97> H -5.51871700 -4.72970000 0.13894100 
    5993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5994 | 98> H -7.28184000 -0.81820100 -0.16932400 
    5995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5996 | 99> H -6.90058700 3.52975300 -1.57222500 
    5997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    5998 |100> H -6.69672300 5.28523300 -1.54881500 
    5999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6000 |101> H -5.52625000 4.26523100 -2.40564700 
    6001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6002 |102> H -5.65820700 4.29597600 1.93795400 
    6003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6004 |103> H -6.97973000 3.54830000 1.03293700 
    6005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6006 |104> H -6.77425900 5.30328500 0.99736500 
    6007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6008 |105> H -3.72896100 5.45211600 0.70328000 
    6009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6010 |106> H -3.67298300 5.43806500 -1.07143600 
    6011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6012 |107> H -4.91319800 6.37097400 -0.22943200 
    6013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6014 |108> H -9.11455200 -4.81896600 1.33842100 
    6015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6016 |109> H -8.04483800 -3.67640000 2.17176100 
    6017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6018 |110> H -7.37428900 -5.11859200 1.40008600 
    6019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6020 |111> H -9.07644200 -5.00429400 -1.20303300 
    6021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6022 |112> H -8.00853300 -3.96496700 -2.16432200 
    6023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6024 |113> H -7.32964800 -5.27989100 -1.19745400 
    6025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6026 |114> H -10.08398300 -3.04029400 -0.07718600 
    6027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6028 |115> H -9.11109300 -1.82050700 0.74904100 
    6029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6030 |116> H -9.08475200 -1.93288000 -1.02203000 
    6031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6032 |117> H 3.95930500 -4.95503300 0.77946000 
    6033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6034 |118> H 4.26217700 -5.77400800 3.12172200 
    6035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6036 |119> H 3.69117200 -4.29107500 5.03253300 
    6037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6038 |120> H 2.82239700 -2.00182000 4.60765400 
    6039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6040 |121> H 2.52441400 -1.19838800 2.29470900 
    6041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6042 |122> * 
    6043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6044 |123> 
    6045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6046 |124> 
    6047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6048 |125> 
    6049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6050 the following data has been read: error, multiplicity, opt_steps 
    6051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6052 an error occured while reading the ORCA output file 
    6053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6054 last line read: 
    6055 \-------------------------------------------------------------------------------- 
    6056  
    6057  
    6058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6059 an error occured while reading the ORCA output file 
    6060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6061 last line read: 
    6062 \-------------------------------------------------------------------------------- 
    6063  
    6064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6065 the following data has been read: error, multiplicity, opt_steps, 
    6066 scf_energy, n_alpha, n_beta 
    6067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6068 INPUT FILE 
    6069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6070  
    6071 ================================================================================ 
    6072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6073 NAME = hxf.inp 
    6074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6075 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    6076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6077 | 2> %maxcore 230000 
    6078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6079 | 3> %pal nprocs 24 end 
    6080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6081 | 4> %basis 
    6082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6083 | 5> end 
    6084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6085 | 6> %tddft 
    6086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6087 | 7> nroots=5 
    6088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6089 | 8> TDA false 
    6090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6091 | 9> dosoc true 
    6092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6093 | 10> printlevel 3 
    6094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6095 | 11> end 
    6096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6097 | 12> * xyz 0 1 
    6098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6099 | 13> C 1.64409500 4.31967000 0.47598700 
    6100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6101 | 14> C 2.88006300 3.66435400 0.31572700 
    6102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6103 | 15> C 2.91705300 2.29386800 0.06506300 
    6104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6105 | 16> C 1.69069100 1.60259600 -0.02634400 
    6106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6107 | 17> C 0.42531800 2.18581300 0.08936900 
    6108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6109 | 18> C 0.45737000 3.57015100 0.36026900 
    6110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6111 | 19> C 3.96753200 1.30283700 -0.14268100 
    6112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6113 | 20> C 3.30955600 0.06783600 -0.33624500 
    6114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6115 | 21> N 1.93184300 0.25723600 -0.26083200 
    6116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6117 | 22> C 5.36247800 1.33320100 -0.18527700 
    6118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6119 | 23> C 6.09374300 0.15731200 -0.42307300 
    6120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6121 | 24> C 5.39015300 -1.04960500 -0.61101800 
    6122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6123 | 25> C 3.99388300 -1.12086700 -0.56238500 
    6124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6125 | 26> C 0.95279800 -0.71432400 -0.39652900 
    6126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6127 | 27> C 1.32317300 -2.05141500 -0.64944600 
    6128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6129 | 28> C 0.28775000 -2.97355000 -0.84934100 
    6130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6131 | 29> C -1.04713500 -2.62353800 -0.73129800 
    6132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6133 | 30> C -1.40323200 -1.30278400 -0.40318500 
    6134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6135 | 31> C -0.40535300 -0.29009800 -0.28388400 
    6136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6137 | 32> C 1.55478200 5.83184700 0.77225400 
    6138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6139 | 33> C 7.63429500 0.14147500 -0.48630500 
    6140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6141 | 34> C 8.18484100 -0.81274900 0.60032900 
    6142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6143 | 35> C 8.08751900 -0.35258800 -1.88084900 
    6144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6145 | 36> C 8.24369400 1.53634100 -0.24954900 
    6146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6147 | 37> C 2.94211500 6.49684300 0.85572200 
    6148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6149 | 38> C 0.83672700 6.05313300 2.12483300 
    6150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6151 | 39> C 0.75745200 6.53455000 -0.35236100 
    6152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6153 | 40> B -0.76703000 1.20971400 -0.10601300 
    6154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6155 | 41> N -2.73864100 -0.93134000 -0.22992400 
    6156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6157 | 42> C -3.91673100 -1.72137200 -0.14115800 
    6158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6159 | 43> C -5.03918500 -0.85873000 -0.14440200 
    6160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6161 | 44> C -4.53452700 0.50156700 -0.18992200 
    6162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6163 | 45> C -3.12777300 0.40937000 -0.20496000 
    6164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6165 | 46> C -5.12531800 1.75829900 -0.20162400 
    6166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6167 | 47> C -4.32773200 2.92206900 -0.22179400 
    6168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6169 | 48> C -2.93472700 2.77288000 -0.20487900 
    6170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6171 | 49> C -2.27686400 1.51994600 -0.18055300 
    6172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6173 | 50> C -4.10754500 -3.09581600 0.02148300 
    6174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6175 | 51> C -5.41155700 -3.57900500 0.11093100 
    6176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6177 | 52> C -6.54907000 -2.74784700 0.05980000 
    6178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6179 | 53> C -6.33569700 -1.37145000 -0.05627500 
    6180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6181 | 54> C -5.01719300 4.30085100 -0.25431400 
    6182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6183 | 55> C -5.89419000 4.40912300 -1.52446000 
    6184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6185 | 56> C -5.90947700 4.46193300 0.99949800 
    6186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6187 | 57> C -4.00789400 5.46482500 -0.27240000 
    6188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6189 | 58> C -7.95413800 -3.37105400 0.15258800 
    6190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6191 | 59> C -8.09302800 -4.14329100 1.48610200 
    6192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6193 | 60> C -8.16178600 -4.34816800 -1.02887900 
    6194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6195 | 61> C -9.06798200 -2.30852100 0.09733400 
    6196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6197 | 62> P 3.04684700 -2.65826800 -0.78634600 
    6198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6199 | 63> C 3.33071900 -3.62300600 0.76076000 
    6200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6201 | 64> C 3.86809900 -4.91240500 0.69724300 
    6202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6203 | 65> C 4.09252000 -5.63509900 1.87066900 
    6204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6205 | 66> C 3.78173600 -5.07452700 3.10958300 
    6206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6207 | 67> C 3.24373200 -3.78670200 3.17783700 
    6208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6209 | 68> C 3.01853200 -3.06264000 2.00889200 
    6210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6211 | 69> S 3.45847100 -3.68798600 -2.42240900 
    6212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6213 | 70> H 3.80892100 4.21743600 0.39053100 
    6214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6215 | 71> H -0.48484500 4.08660600 0.50139500 
    6216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6217 | 72> H 5.87522000 2.27602400 -0.03652800 
    6218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6219 | 73> H 5.93914100 -1.96351600 -0.81300900 
    6220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6221 | 74> H 0.54129700 -3.99257600 -1.12671400 
    6222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6223 | 75> H -1.80125600 -3.36276400 -0.95011000 
    6224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6225 | 76> H 9.27972100 -0.83729900 0.56536700 
    6226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6227 | 77> H 7.88399800 -0.48307600 1.60018100 
    6228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6229 | 78> H 7.82589300 -1.83696900 0.46476200 
    6230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6231 | 79> H 9.18155200 -0.37521800 -1.93824600 
    6232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6233 | 80> H 7.71890800 0.31038000 -2.67015200 
    6234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6235 | 81> H 7.72186200 -1.36041900 -2.09628500 
    6236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6237 | 82> H 9.33514500 1.47328900 -0.30196900 
    6238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6239 | 83> H 7.98436700 1.93352700 0.73751800 
    6240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6241 | 84> H 7.92041800 2.25824000 -1.00675900 
    6242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6243 | 85> H 3.55357700 6.06872500 1.65689200 
    6244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6245 | 86> H 2.82598000 7.56460600 1.06681500 
    6246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6247 | 87> H 3.49562200 6.40640500 -0.08474400 
    6248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6249 | 88> H 1.38568300 5.57498800 2.94261700 
    6250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6251 | 89> H 0.76170700 7.12380300 2.34596700 
    6252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6253 | 90> H -0.17740200 5.64323100 2.12046100 
    6254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6255 | 91> H 1.24226800 6.39187500 -1.32353400 
    6256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6257 | 92> H 0.69299000 7.61130600 -0.15906300 
    6258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6259 | 93> H -0.26373300 6.15052400 -0.43026000 
    6260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6261 | 94> H -6.20817200 1.84066800 -0.19946400 
    6262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6263 | 95> H -2.31962400 3.66160200 -0.22504900 
    6264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6265 | 96> H -3.28500400 -3.78914500 0.12133900 
    6266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6267 | 97> H -5.54037700 -4.64957700 0.23480500 
    6268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6269 | 98> H -7.17072200 -0.68067300 -0.06543100 
    6270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6271 | 99> H -6.66543200 3.63372300 -1.55502300 
    6272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6273 |100> H -6.39886200 5.38118900 -1.55873300 
    6274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6275 |101> H -5.28599500 4.30970100 -2.42932600 
    6276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6277 |102> H -5.31303500 4.39720000 1.91536600 
    6278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6279 |103> H -6.68420900 3.69112700 1.05177100 
    6280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6281 |104> H -6.41126500 5.43602600 0.98848500 
    6282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6283 |105> H -3.37389500 5.46902200 0.62044900 
    6284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6285 |106> H -3.36039000 5.43069500 -1.15470800 
    6286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6287 |107> H -4.54644300 6.41758700 -0.29671100 
    6288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6289 |108> H -9.09080900 -4.58918900 1.56558600 
    6290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6291 |109> H -7.94978600 -3.47567200 2.34188100 
    6292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6293 |110> H -7.36165100 -4.95264000 1.56880400 
    6294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6295 |111> H -9.15405400 -4.80968600 -0.97247900 
    6296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6297 |112> H -8.08400100 -3.82537000 -1.98764700 
    6298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6299 |113> H -7.42023200 -5.15249800 -1.02683600 
    6300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6301 |114> H -10.04592100 -2.79636400 0.15904900 
    6302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6303 |115> H -9.00007200 -1.60179900 0.93100900 
    6304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6305 |116> H -9.04272600 -1.73948800 -0.83784000 
    6306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6307 |117> H 4.10203900 -5.33735500 -0.27421900 
    6308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6309 |118> H 4.50903000 -6.63656700 1.81428700 
    6310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6311 |119> H 3.95621500 -5.63840900 4.02143900 
    6312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6313 |120> H 2.99892500 -3.34763200 4.14052900 
    6314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6315 |121> H 2.59819800 -2.06290200 2.07133700 
    6316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6317 |122> * 
    6318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6319 |123> 
    6320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6321 |124> 
    6322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6323 |125> 
    6324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6325 the following data has been read: error, multiplicity, opt_steps, 
    6326 scf_energy, n_alpha, n_beta 
    6327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6328 an error occured while reading the ORCA output file 
    6329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6330 last line read: 
    6331 \-------------------------------------------------------------------------------- 
    6332  
    6333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6334 the following data has been read: error, multiplicity, opt_steps, 
    6335 scf_energy, n_alpha, n_beta 
    6336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6337 INPUT FILE 
    6338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6339  
    6340 ================================================================================ 
    6341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6342 NAME = hxf.inp 
    6343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6344 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    6345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6346 | 2> %maxcore 230000 
    6347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6348 | 3> %pal nprocs 24 end 
    6349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6350 | 4> %basis 
    6351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6352 | 5> end 
    6353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6354 | 6> %tddft 
    6355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6356 | 7> nroots=5 
    6357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6358 | 8> TDA false 
    6359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6360 | 9> dosoc true 
    6361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6362 | 10> printlevel 3 
    6363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6364 | 11> end 
    6365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6366 | 12> * xyz 0 1 
    6367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6368 | 13> C 1.64409500 4.31967000 0.47598700 
    6369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6370 | 14> C 2.88006300 3.66435400 0.31572700 
    6371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6372 | 15> C 2.91705300 2.29386800 0.06506300 
    6373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6374 | 16> C 1.69069100 1.60259600 -0.02634400 
    6375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6376 | 17> C 0.42531800 2.18581300 0.08936900 
    6377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6378 | 18> C 0.45737000 3.57015100 0.36026900 
    6379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6380 | 19> C 3.96753200 1.30283700 -0.14268100 
    6381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6382 | 20> C 3.30955600 0.06783600 -0.33624500 
    6383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6384 | 21> N 1.93184300 0.25723600 -0.26083200 
    6385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6386 | 22> C 5.36247800 1.33320100 -0.18527700 
    6387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6388 | 23> C 6.09374300 0.15731200 -0.42307300 
    6389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6390 | 24> C 5.39015300 -1.04960500 -0.61101800 
    6391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6392 | 25> C 3.99388300 -1.12086700 -0.56238500 
    6393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6394 | 26> C 0.95279800 -0.71432400 -0.39652900 
    6395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6396 | 27> C 1.32317300 -2.05141500 -0.64944600 
    6397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6398 | 28> C 0.28775000 -2.97355000 -0.84934100 
    6399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6400 | 29> C -1.04713500 -2.62353800 -0.73129800 
    6401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6402 | 30> C -1.40323200 -1.30278400 -0.40318500 
    6403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6404 | 31> C -0.40535300 -0.29009800 -0.28388400 
    6405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6406 | 32> C 1.55478200 5.83184700 0.77225400 
    6407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6408 | 33> C 7.63429500 0.14147500 -0.48630500 
    6409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6410 | 34> C 8.18484100 -0.81274900 0.60032900 
    6411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6412 | 35> C 8.08751900 -0.35258800 -1.88084900 
    6413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6414 | 36> C 8.24369400 1.53634100 -0.24954900 
    6415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6416 | 37> C 2.94211500 6.49684300 0.85572200 
    6417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6418 | 38> C 0.83672700 6.05313300 2.12483300 
    6419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6420 | 39> C 0.75745200 6.53455000 -0.35236100 
    6421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6422 | 40> B -0.76703000 1.20971400 -0.10601300 
    6423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6424 | 41> N -2.73864100 -0.93134000 -0.22992400 
    6425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6426 | 42> C -3.91673100 -1.72137200 -0.14115800 
    6427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6428 | 43> C -5.03918500 -0.85873000 -0.14440200 
    6429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6430 | 44> C -4.53452700 0.50156700 -0.18992200 
    6431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6432 | 45> C -3.12777300 0.40937000 -0.20496000 
    6433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6434 | 46> C -5.12531800 1.75829900 -0.20162400 
    6435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6436 | 47> C -4.32773200 2.92206900 -0.22179400 
    6437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6438 | 48> C -2.93472700 2.77288000 -0.20487900 
    6439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6440 | 49> C -2.27686400 1.51994600 -0.18055300 
    6441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6442 | 50> C -4.10754500 -3.09581600 0.02148300 
    6443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6444 | 51> C -5.41155700 -3.57900500 0.11093100 
    6445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6446 | 52> C -6.54907000 -2.74784700 0.05980000 
    6447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6448 | 53> C -6.33569700 -1.37145000 -0.05627500 
    6449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6450 | 54> C -5.01719300 4.30085100 -0.25431400 
    6451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6452 | 55> C -5.89419000 4.40912300 -1.52446000 
    6453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6454 | 56> C -5.90947700 4.46193300 0.99949800 
    6455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6456 | 57> C -4.00789400 5.46482500 -0.27240000 
    6457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6458 | 58> C -7.95413800 -3.37105400 0.15258800 
    6459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6460 | 59> C -8.09302800 -4.14329100 1.48610200 
    6461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6462 | 60> C -8.16178600 -4.34816800 -1.02887900 
    6463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6464 | 61> C -9.06798200 -2.30852100 0.09733400 
    6465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6466 | 62> P 3.04684700 -2.65826800 -0.78634600 
    6467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6468 | 63> C 3.33071900 -3.62300600 0.76076000 
    6469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6470 | 64> C 3.86809900 -4.91240500 0.69724300 
    6471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6472 | 65> C 4.09252000 -5.63509900 1.87066900 
    6473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6474 | 66> C 3.78173600 -5.07452700 3.10958300 
    6475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6476 | 67> C 3.24373200 -3.78670200 3.17783700 
    6477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6478 | 68> C 3.01853200 -3.06264000 2.00889200 
    6479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6480 | 69> S 3.45847100 -3.68798600 -2.42240900 
    6481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6482 | 70> H 3.80892100 4.21743600 0.39053100 
    6483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6484 | 71> H -0.48484500 4.08660600 0.50139500 
    6485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6486 | 72> H 5.87522000 2.27602400 -0.03652800 
    6487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6488 | 73> H 5.93914100 -1.96351600 -0.81300900 
    6489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6490 | 74> H 0.54129700 -3.99257600 -1.12671400 
    6491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6492 | 75> H -1.80125600 -3.36276400 -0.95011000 
    6493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6494 | 76> H 9.27972100 -0.83729900 0.56536700 
    6495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6496 | 77> H 7.88399800 -0.48307600 1.60018100 
    6497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6498 | 78> H 7.82589300 -1.83696900 0.46476200 
    6499 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6500 | 79> H 9.18155200 -0.37521800 -1.93824600 
    6501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6502 | 80> H 7.71890800 0.31038000 -2.67015200 
    6503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6504 | 81> H 7.72186200 -1.36041900 -2.09628500 
    6505 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6506 | 82> H 9.33514500 1.47328900 -0.30196900 
    6507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6508 | 83> H 7.98436700 1.93352700 0.73751800 
    6509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6510 | 84> H 7.92041800 2.25824000 -1.00675900 
    6511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6512 | 85> H 3.55357700 6.06872500 1.65689200 
    6513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6514 | 86> H 2.82598000 7.56460600 1.06681500 
    6515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6516 | 87> H 3.49562200 6.40640500 -0.08474400 
    6517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6518 | 88> H 1.38568300 5.57498800 2.94261700 
    6519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6520 | 89> H 0.76170700 7.12380300 2.34596700 
    6521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6522 | 90> H -0.17740200 5.64323100 2.12046100 
    6523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6524 | 91> H 1.24226800 6.39187500 -1.32353400 
    6525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6526 | 92> H 0.69299000 7.61130600 -0.15906300 
    6527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6528 | 93> H -0.26373300 6.15052400 -0.43026000 
    6529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6530 | 94> H -6.20817200 1.84066800 -0.19946400 
    6531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6532 | 95> H -2.31962400 3.66160200 -0.22504900 
    6533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6534 | 96> H -3.28500400 -3.78914500 0.12133900 
    6535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6536 | 97> H -5.54037700 -4.64957700 0.23480500 
    6537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6538 | 98> H -7.17072200 -0.68067300 -0.06543100 
    6539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6540 | 99> H -6.66543200 3.63372300 -1.55502300 
    6541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6542 |100> H -6.39886200 5.38118900 -1.55873300 
    6543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6544 |101> H -5.28599500 4.30970100 -2.42932600 
    6545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6546 |102> H -5.31303500 4.39720000 1.91536600 
    6547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6548 |103> H -6.68420900 3.69112700 1.05177100 
    6549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6550 |104> H -6.41126500 5.43602600 0.98848500 
    6551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6552 |105> H -3.37389500 5.46902200 0.62044900 
    6553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6554 |106> H -3.36039000 5.43069500 -1.15470800 
    6555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6556 |107> H -4.54644300 6.41758700 -0.29671100 
    6557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6558 |108> H -9.09080900 -4.58918900 1.56558600 
    6559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6560 |109> H -7.94978600 -3.47567200 2.34188100 
    6561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6562 |110> H -7.36165100 -4.95264000 1.56880400 
    6563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6564 |111> H -9.15405400 -4.80968600 -0.97247900 
    6565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6566 |112> H -8.08400100 -3.82537000 -1.98764700 
    6567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6568 |113> H -7.42023200 -5.15249800 -1.02683600 
    6569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6570 |114> H -10.04592100 -2.79636400 0.15904900 
    6571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6572 |115> H -9.00007200 -1.60179900 0.93100900 
    6573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6574 |116> H -9.04272600 -1.73948800 -0.83784000 
    6575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6576 |117> H 4.10203900 -5.33735500 -0.27421900 
    6577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6578 |118> H 4.50903000 -6.63656700 1.81428700 
    6579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6580 |119> H 3.95621500 -5.63840900 4.02143900 
    6581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6582 |120> H 2.99892500 -3.34763200 4.14052900 
    6583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6584 |121> H 2.59819800 -2.06290200 2.07133700 
    6585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6586 |122> * 
    6587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6588 |123> 
    6589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6590 |124> 
    6591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6592 |125> 
    6593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6594 the following data has been read: error, multiplicity, opt_steps, 
    6595 scf_energy, n_alpha, n_beta 
    6596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6597 an error occured while reading the ORCA output file 
    6598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6599 last line read: 
    6600 \-------------------------------------------------------------------------------- 
    6601  
    6602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6603 the following data has been read: error, multiplicity, opt_steps 
    6604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6605 INPUT FILE 
    6606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6607  
    6608 ================================================================================ 
    6609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6610 NAME = hxf.inp 
    6611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6612 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    6613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6614 | 2> %maxcore 145000 
    6615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6616 | 3> %pal nprocs 12 end 
    6617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6618 | 4> %basis 
    6619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6620 | 5> end 
    6621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6622 | 6> %tddft 
    6623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6624 | 7> nroots=5 
    6625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6626 | 8> TDA false 
    6627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6628 | 9> dosoc true 
    6629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6630 | 10> printlevel 3 
    6631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6632 | 11> end 
    6633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6634 | 12> * xyz 0 1 
    6635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6636 | 13> C 1.35058200 4.52952000 0.37951100 
    6637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6638 | 14> C 2.60768600 3.91637200 0.21603000 
    6639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6640 | 15> C 2.69445100 2.53509200 0.05234800 
    6641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6642 | 16> C 1.49552000 1.78990100 0.05845800 
    6643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6644 | 17> C 0.20893200 2.32969400 0.15529000 
    6645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6646 | 18> C 0.19283900 3.72876800 0.33881700 
    6647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6648 | 19> C 3.77711900 1.57736500 -0.15307500 
    6649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6650 | 20> C 3.16650900 0.30688700 -0.22195000 
    6651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6652 | 21> N 1.78587100 0.44217000 -0.08916600 
    6653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6654 | 22> C 5.16317900 1.66030500 -0.30881400 
    6655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6656 | 23> C 5.92605300 0.50432800 -0.54671600 
    6657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6658 | 24> C 5.26829700 -0.74234000 -0.59972800 
    6659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6660 | 25> C 3.88894000 -0.86453300 -0.41529200 
    6661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6662 | 26> C 0.84058700 -0.56468300 -0.21658400 
    6663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6664 | 27> C 1.26203700 -1.89375100 -0.42602600 
    6665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6666 | 28> C 0.27414000 -2.84527300 -0.70284200 
    6667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6668 | 29> C -1.07555500 -2.53595500 -0.65248700 
    6669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6670 | 30> C -1.48870400 -1.23193300 -0.32268500 
    6671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6672 | 31> C -0.53224600 -0.18378200 -0.16432600 
    6673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6674 | 32> C 1.20651700 6.05098300 0.59578300 
    6675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6676 | 33> C 7.45296400 0.55164500 -0.75451700 
    6677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6678 | 34> C 8.14821800 -0.29776100 0.33596300 
    6679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6680 | 35> C 7.79880600 -0.02093500 -2.14970700 
    6681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6682 | 36> C 8.01129000 1.98488900 -0.67362500 
    6683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6684 | 37> C 2.56706600 6.77404500 0.60059000 
    6685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6686 | 38> C 0.52084100 6.31484800 1.95748400 
    6687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6688 | 39> C 0.34752300 6.66026800 -0.53770300 
    6689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6690 | 40> B -0.94897700 1.30499100 -0.01268400 
    6691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6692 | 41> N -2.84099100 -0.90790200 -0.19483600 
    6693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6694 | 42> C -3.99175100 -1.74061100 -0.15034800 
    6695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6696 | 43> C -5.14378500 -0.91886600 -0.17912600 
    6697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6698 | 44> C -4.68732800 0.45889600 -0.19372700 
    6699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6700 | 45> C -3.27798900 0.41806600 -0.16878400 
    6701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6702 | 46> C -5.32404800 1.69274600 -0.20835800 
    6703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6704 | 47> C -4.56957300 2.88485600 -0.19252500 
    6705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6706 | 48> C -3.17299400 2.78663000 -0.14105200 
    6707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6708 | 49> C -2.46869300 1.55903100 -0.11372000 
    6709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6710 | 50> C -4.13731800 -3.12293300 -0.00900900 
    6711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6712 | 51> C -5.42516300 -3.65363500 0.03195300 
    6713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6714 | 52> C -6.58998900 -2.86335300 -0.04822100 
    6715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6716 | 53> C -6.42313800 -1.47874600 -0.14013400 
    6717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6718 | 54> C -5.30800800 4.23810900 -0.22491600 
    6719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6720 | 55> C -6.15834800 4.33143500 -1.51422800 
    6721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6722 | 56> C -6.23509000 4.34937400 1.00894700 
    6723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6724 | 57> C -4.34157100 5.43775700 -0.20425100 
    6725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6726 | 58> C -7.97356700 -3.53847700 -0.01464400 
    6727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6728 | 59> C -8.13187400 -4.33553200 1.30195700 
    6729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6730 | 60> C -8.10121500 -4.50473700 -1.21631900 
    6731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6732 | 61> C -9.12306900 -2.51640000 -0.09629100 
    6733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6734 | 62> P 3.00377400 -2.44864300 -0.35025700 
    6735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6736 | 63> C 3.22864900 -3.03537700 1.38772100 
    6737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6738 | 64> C 3.71732900 -4.32289500 1.62943600 
    6739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6740 | 65> C 3.88272100 -4.77262600 2.94044100 
    6741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6742 | 66> C 3.56205300 -3.93991400 4.01275600 
    6743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6744 | 67> C 3.07351300 -2.65252100 3.77514000 
    6745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6746 | 68> C 2.90621400 -2.20005600 2.46776500 
    6747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6748 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    6749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6750 | 70> H 3.51363500 4.51113500 0.21836800 
    6751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6752 | 71> H -0.76511600 4.21923900 0.46392400 
    6753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6754 | 72> H 5.64327200 2.63044100 -0.25940600 
    6755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6756 | 73> H 5.83006700 -1.64968200 -0.79983000 
    6757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6758 | 74> H 0.58938100 -3.84728200 -0.98153400 
    6759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6760 | 75> H -1.79521600 -3.29277500 -0.92205700 
    6761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6762 | 76> H 9.23492300 -0.27943700 0.19690400 
    6763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6764 | 77> H 7.92707900 0.09032400 1.33569200 
    6765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6766 | 78> H 7.82694600 -1.34266500 0.30509100 
    6767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6768 | 79> H 8.88244700 -0.00005200 -2.31116800 
    6769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6770 | 80> H 7.32556700 0.56756900 -2.94233900 
    6771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6772 | 81> H 7.46617900 -1.05665300 -2.26107700 
    6773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6774 | 82> H 9.09450300 1.96470400 -0.82855200 
    6775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6776 | 83> H 7.82798800 2.44128000 0.30484200 
    6777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6778 | 84> H 7.58144600 2.63486700 -1.44293200 
    6779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6780 | 85> H 3.21872700 6.41368600 1.40342200 
    6781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6782 | 86> H 2.41353800 7.84620000 0.75903000 
    6783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6784 | 87> H 3.09605500 6.65564900 -0.35084100 
    6785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6786 | 88> H 1.11418700 5.90315100 2.78039400 
    6787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6788 | 89> H 0.40735700 7.39175700 2.12532600 
    6789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6790 | 90> H -0.47458700 5.86399700 2.00729400 
    6791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6792 | 91> H 0.81221700 6.49264600 -1.51473900 
    6793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6794 | 92> H 0.23746000 7.74110000 -0.39424300 
    6795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6796 | 93> H -0.65638300 6.22683900 -0.56804900 
    6797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6798 | 94> H -6.40889500 1.73494900 -0.23535300 
    6799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6800 | 95> H -2.59309500 3.69859700 -0.13318200 
    6801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6802 | 96> H -3.29359200 -3.78717000 0.10968800 
    6803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6804 | 97> H -5.51871700 -4.72970000 0.13894100 
    6805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6806 | 98> H -7.28184000 -0.81820100 -0.16932400 
    6807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6808 | 99> H -6.90058700 3.52975300 -1.57222500 
    6809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6810 |100> H -6.69672300 5.28523300 -1.54881500 
    6811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6812 |101> H -5.52625000 4.26523100 -2.40564700 
    6813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6814 |102> H -5.65820700 4.29597600 1.93795400 
    6815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6816 |103> H -6.97973000 3.54830000 1.03293700 
    6817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6818 |104> H -6.77425900 5.30328500 0.99736500 
    6819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6820 |105> H -3.72896100 5.45211600 0.70328000 
    6821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6822 |106> H -3.67298300 5.43806500 -1.07143600 
    6823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6824 |107> H -4.91319800 6.37097400 -0.22943200 
    6825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6826 |108> H -9.11455200 -4.81896600 1.33842100 
    6827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6828 |109> H -8.04483800 -3.67640000 2.17176100 
    6829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6830 |110> H -7.37428900 -5.11859200 1.40008600 
    6831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6832 |111> H -9.07644200 -5.00429400 -1.20303300 
    6833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6834 |112> H -8.00853300 -3.96496700 -2.16432200 
    6835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6836 |113> H -7.32964800 -5.27989100 -1.19745400 
    6837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6838 |114> H -10.08398300 -3.04029400 -0.07718600 
    6839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6840 |115> H -9.11109300 -1.82050700 0.74904100 
    6841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6842 |116> H -9.08475200 -1.93288000 -1.02203000 
    6843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6844 |117> H 3.95930500 -4.95503300 0.77946000 
    6845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6846 |118> H 4.26217700 -5.77400800 3.12172200 
    6847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6848 |119> H 3.69117200 -4.29107500 5.03253300 
    6849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6850 |120> H 2.82239700 -2.00182000 4.60765400 
    6851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6852 |121> H 2.52441400 -1.19838800 2.29470900 
    6853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6854 |122> * 
    6855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6856 |123> 
    6857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6858 |124> 
    6859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6860 |125> 
    6861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6862 the following data has been read: error, multiplicity, opt_steps 
    6863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6864 an error occured while reading the ORCA output file 
    6865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6866 last line read: 
    6867 \-------------------------------------------------------------------------------- 
    6868  
    6869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6870 the following data has been read: error, multiplicity, opt_steps, 
    6871 scf_energy, n_alpha, n_beta 
    6872  
    6873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6874 an error occured while reading the ORCA output file 
    6875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6876 last line read: 
    6877 \-------------------------------------------------------------------------------- 
    6878  
    6879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6880 the following data has been read: error, multiplicity, opt_steps, 
    6881 scf_energy, n_alpha, n_beta 
    6882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6883 INPUT FILE 
    6884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6885  
    6886 ================================================================================ 
    6887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6888 NAME = hxf.inp 
    6889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6890 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    6891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6892 | 2> %maxcore 230000 
    6893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6894 | 3> %pal nprocs 24 end 
    6895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6896 | 4> %basis 
    6897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6898 | 5> end 
    6899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6900 | 6> %tddft 
    6901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6902 | 7> nroots=5 
    6903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6904 | 8> TDA false 
    6905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6906 | 9> dosoc true 
    6907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6908 | 10> printlevel 3 
    6909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6910 | 11> end 
    6911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6912 | 12> * xyz 0 1 
    6913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6914 | 13> C 1.64409500 4.31967000 0.47598700 
    6915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6916 | 14> C 2.88006300 3.66435400 0.31572700 
    6917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6918 | 15> C 2.91705300 2.29386800 0.06506300 
    6919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6920 | 16> C 1.69069100 1.60259600 -0.02634400 
    6921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6922 | 17> C 0.42531800 2.18581300 0.08936900 
    6923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6924 | 18> C 0.45737000 3.57015100 0.36026900 
    6925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6926 | 19> C 3.96753200 1.30283700 -0.14268100 
    6927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6928 | 20> C 3.30955600 0.06783600 -0.33624500 
    6929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6930 | 21> N 1.93184300 0.25723600 -0.26083200 
    6931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6932 | 22> C 5.36247800 1.33320100 -0.18527700 
    6933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6934 | 23> C 6.09374300 0.15731200 -0.42307300 
    6935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6936 | 24> C 5.39015300 -1.04960500 -0.61101800 
    6937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6938 | 25> C 3.99388300 -1.12086700 -0.56238500 
    6939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6940 | 26> C 0.95279800 -0.71432400 -0.39652900 
    6941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6942 | 27> C 1.32317300 -2.05141500 -0.64944600 
    6943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6944 | 28> C 0.28775000 -2.97355000 -0.84934100 
    6945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6946 | 29> C -1.04713500 -2.62353800 -0.73129800 
    6947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6948 | 30> C -1.40323200 -1.30278400 -0.40318500 
    6949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6950 | 31> C -0.40535300 -0.29009800 -0.28388400 
    6951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6952 | 32> C 1.55478200 5.83184700 0.77225400 
    6953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6954 | 33> C 7.63429500 0.14147500 -0.48630500 
    6955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6956 | 34> C 8.18484100 -0.81274900 0.60032900 
    6957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6958 | 35> C 8.08751900 -0.35258800 -1.88084900 
    6959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6960 | 36> C 8.24369400 1.53634100 -0.24954900 
    6961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6962 | 37> C 2.94211500 6.49684300 0.85572200 
    6963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6964 | 38> C 0.83672700 6.05313300 2.12483300 
    6965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6966 | 39> C 0.75745200 6.53455000 -0.35236100 
    6967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6968 | 40> B -0.76703000 1.20971400 -0.10601300 
    6969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6970 | 41> N -2.73864100 -0.93134000 -0.22992400 
    6971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6972 | 42> C -3.91673100 -1.72137200 -0.14115800 
    6973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6974 | 43> C -5.03918500 -0.85873000 -0.14440200 
    6975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6976 | 44> C -4.53452700 0.50156700 -0.18992200 
    6977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6978 | 45> C -3.12777300 0.40937000 -0.20496000 
    6979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6980 | 46> C -5.12531800 1.75829900 -0.20162400 
    6981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6982 | 47> C -4.32773200 2.92206900 -0.22179400 
    6983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6984 | 48> C -2.93472700 2.77288000 -0.20487900 
    6985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6986 | 49> C -2.27686400 1.51994600 -0.18055300 
    6987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6988 | 50> C -4.10754500 -3.09581600 0.02148300 
    6989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6990 | 51> C -5.41155700 -3.57900500 0.11093100 
    6991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6992 | 52> C -6.54907000 -2.74784700 0.05980000 
    6993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6994 | 53> C -6.33569700 -1.37145000 -0.05627500 
    6995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6996 | 54> C -5.01719300 4.30085100 -0.25431400 
    6997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    6998 | 55> C -5.89419000 4.40912300 -1.52446000 
    6999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7000 | 56> C -5.90947700 4.46193300 0.99949800 
    7001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7002 | 57> C -4.00789400 5.46482500 -0.27240000 
    7003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7004 | 58> C -7.95413800 -3.37105400 0.15258800 
    7005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7006 | 59> C -8.09302800 -4.14329100 1.48610200 
    7007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7008 | 60> C -8.16178600 -4.34816800 -1.02887900 
    7009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7010 | 61> C -9.06798200 -2.30852100 0.09733400 
    7011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7012 | 62> P 3.04684700 -2.65826800 -0.78634600 
    7013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7014 | 63> C 3.33071900 -3.62300600 0.76076000 
    7015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7016 | 64> C 3.86809900 -4.91240500 0.69724300 
    7017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7018 | 65> C 4.09252000 -5.63509900 1.87066900 
    7019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7020 | 66> C 3.78173600 -5.07452700 3.10958300 
    7021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7022 | 67> C 3.24373200 -3.78670200 3.17783700 
    7023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7024 | 68> C 3.01853200 -3.06264000 2.00889200 
    7025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7026 | 69> S 3.45847100 -3.68798600 -2.42240900 
    7027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7028 | 70> H 3.80892100 4.21743600 0.39053100 
    7029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7030 | 71> H -0.48484500 4.08660600 0.50139500 
    7031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7032 | 72> H 5.87522000 2.27602400 -0.03652800 
    7033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7034 | 73> H 5.93914100 -1.96351600 -0.81300900 
    7035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7036 | 74> H 0.54129700 -3.99257600 -1.12671400 
    7037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7038 | 75> H -1.80125600 -3.36276400 -0.95011000 
    7039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7040 | 76> H 9.27972100 -0.83729900 0.56536700 
    7041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7042 | 77> H 7.88399800 -0.48307600 1.60018100 
    7043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7044 | 78> H 7.82589300 -1.83696900 0.46476200 
    7045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7046 | 79> H 9.18155200 -0.37521800 -1.93824600 
    7047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7048 | 80> H 7.71890800 0.31038000 -2.67015200 
    7049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7050 | 81> H 7.72186200 -1.36041900 -2.09628500 
    7051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7052 | 82> H 9.33514500 1.47328900 -0.30196900 
    7053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7054 | 83> H 7.98436700 1.93352700 0.73751800 
    7055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7056 | 84> H 7.92041800 2.25824000 -1.00675900 
    7057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7058 | 85> H 3.55357700 6.06872500 1.65689200 
    7059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7060 | 86> H 2.82598000 7.56460600 1.06681500 
    7061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7062 | 87> H 3.49562200 6.40640500 -0.08474400 
    7063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7064 | 88> H 1.38568300 5.57498800 2.94261700 
    7065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7066 | 89> H 0.76170700 7.12380300 2.34596700 
    7067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7068 | 90> H -0.17740200 5.64323100 2.12046100 
    7069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7070 | 91> H 1.24226800 6.39187500 -1.32353400 
    7071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7072 | 92> H 0.69299000 7.61130600 -0.15906300 
    7073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7074 | 93> H -0.26373300 6.15052400 -0.43026000 
    7075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7076 | 94> H -6.20817200 1.84066800 -0.19946400 
    7077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7078 | 95> H -2.31962400 3.66160200 -0.22504900 
    7079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7080 | 96> H -3.28500400 -3.78914500 0.12133900 
    7081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7082 | 97> H -5.54037700 -4.64957700 0.23480500 
    7083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7084 | 98> H -7.17072200 -0.68067300 -0.06543100 
    7085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7086 | 99> H -6.66543200 3.63372300 -1.55502300 
    7087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7088 |100> H -6.39886200 5.38118900 -1.55873300 
    7089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7090 |101> H -5.28599500 4.30970100 -2.42932600 
    7091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7092 |102> H -5.31303500 4.39720000 1.91536600 
    7093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7094 |103> H -6.68420900 3.69112700 1.05177100 
    7095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7096 |104> H -6.41126500 5.43602600 0.98848500 
    7097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7098 |105> H -3.37389500 5.46902200 0.62044900 
    7099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7100 |106> H -3.36039000 5.43069500 -1.15470800 
    7101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7102 |107> H -4.54644300 6.41758700 -0.29671100 
    7103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7104 |108> H -9.09080900 -4.58918900 1.56558600 
    7105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7106 |109> H -7.94978600 -3.47567200 2.34188100 
    7107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7108 |110> H -7.36165100 -4.95264000 1.56880400 
    7109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7110 |111> H -9.15405400 -4.80968600 -0.97247900 
    7111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7112 |112> H -8.08400100 -3.82537000 -1.98764700 
    7113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7114 |113> H -7.42023200 -5.15249800 -1.02683600 
    7115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7116 |114> H -10.04592100 -2.79636400 0.15904900 
    7117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7118 |115> H -9.00007200 -1.60179900 0.93100900 
    7119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7120 |116> H -9.04272600 -1.73948800 -0.83784000 
    7121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7122 |117> H 4.10203900 -5.33735500 -0.27421900 
    7123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7124 |118> H 4.50903000 -6.63656700 1.81428700 
    7125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7126 |119> H 3.95621500 -5.63840900 4.02143900 
    7127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7128 |120> H 2.99892500 -3.34763200 4.14052900 
    7129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7130 |121> H 2.59819800 -2.06290200 2.07133700 
    7131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7132 |122> * 
    7133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7134 |123> 
    7135 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7136 |124> 
    7137 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7138 |125> 
    7139 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7140 the following data has been read: error, multiplicity, opt_steps, 
    7141 scf_energy, n_alpha, n_beta 
    7142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7143 an error occured while reading the ORCA output file 
    7144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7145 last line read: 
    7146 \-------------------------------------------------------------------------------- 
    7147  
    7148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7149 the following data has been read: error, multiplicity, opt_steps, 
    7150 scf_energy, n_alpha, n_beta 
    7151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7152 INPUT FILE 
    7153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7154  
    7155 ================================================================================ 
    7156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7157 NAME = hxf.inp 
    7158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7159 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    7160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7161 | 2> %maxcore 230000 
    7162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7163 | 3> %pal nprocs 24 end 
    7164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7165 | 4> %basis 
    7166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7167 | 5> end 
    7168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7169 | 6> %tddft 
    7170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7171 | 7> nroots=5 
    7172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7173 | 8> TDA false 
    7174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7175 | 9> dosoc true 
    7176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7177 | 10> printlevel 3 
    7178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7179 | 11> end 
    7180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7181 | 12> * xyz 0 1 
    7182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7183 | 13> C 1.64409500 4.31967000 0.47598700 
    7184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7185 | 14> C 2.88006300 3.66435400 0.31572700 
    7186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7187 | 15> C 2.91705300 2.29386800 0.06506300 
    7188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7189 | 16> C 1.69069100 1.60259600 -0.02634400 
    7190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7191 | 17> C 0.42531800 2.18581300 0.08936900 
    7192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7193 | 18> C 0.45737000 3.57015100 0.36026900 
    7194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7195 | 19> C 3.96753200 1.30283700 -0.14268100 
    7196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7197 | 20> C 3.30955600 0.06783600 -0.33624500 
    7198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7199 | 21> N 1.93184300 0.25723600 -0.26083200 
    7200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7201 | 22> C 5.36247800 1.33320100 -0.18527700 
    7202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7203 | 23> C 6.09374300 0.15731200 -0.42307300 
    7204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7205 | 24> C 5.39015300 -1.04960500 -0.61101800 
    7206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7207 | 25> C 3.99388300 -1.12086700 -0.56238500 
    7208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7209 | 26> C 0.95279800 -0.71432400 -0.39652900 
    7210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7211 | 27> C 1.32317300 -2.05141500 -0.64944600 
    7212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7213 | 28> C 0.28775000 -2.97355000 -0.84934100 
    7214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7215 | 29> C -1.04713500 -2.62353800 -0.73129800 
    7216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7217 | 30> C -1.40323200 -1.30278400 -0.40318500 
    7218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7219 | 31> C -0.40535300 -0.29009800 -0.28388400 
    7220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7221 | 32> C 1.55478200 5.83184700 0.77225400 
    7222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7223 | 33> C 7.63429500 0.14147500 -0.48630500 
    7224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7225 | 34> C 8.18484100 -0.81274900 0.60032900 
    7226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7227 | 35> C 8.08751900 -0.35258800 -1.88084900 
    7228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7229 | 36> C 8.24369400 1.53634100 -0.24954900 
    7230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7231 | 37> C 2.94211500 6.49684300 0.85572200 
    7232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7233 | 38> C 0.83672700 6.05313300 2.12483300 
    7234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7235 | 39> C 0.75745200 6.53455000 -0.35236100 
    7236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7237 | 40> B -0.76703000 1.20971400 -0.10601300 
    7238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7239 | 41> N -2.73864100 -0.93134000 -0.22992400 
    7240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7241 | 42> C -3.91673100 -1.72137200 -0.14115800 
    7242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7243 | 43> C -5.03918500 -0.85873000 -0.14440200 
    7244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7245 | 44> C -4.53452700 0.50156700 -0.18992200 
    7246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7247 | 45> C -3.12777300 0.40937000 -0.20496000 
    7248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7249 | 46> C -5.12531800 1.75829900 -0.20162400 
    7250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7251 | 47> C -4.32773200 2.92206900 -0.22179400 
    7252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7253 | 48> C -2.93472700 2.77288000 -0.20487900 
    7254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7255 | 49> C -2.27686400 1.51994600 -0.18055300 
    7256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7257 | 50> C -4.10754500 -3.09581600 0.02148300 
    7258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7259 | 51> C -5.41155700 -3.57900500 0.11093100 
    7260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7261 | 52> C -6.54907000 -2.74784700 0.05980000 
    7262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7263 | 53> C -6.33569700 -1.37145000 -0.05627500 
    7264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7265 | 54> C -5.01719300 4.30085100 -0.25431400 
    7266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7267 | 55> C -5.89419000 4.40912300 -1.52446000 
    7268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7269 | 56> C -5.90947700 4.46193300 0.99949800 
    7270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7271 | 57> C -4.00789400 5.46482500 -0.27240000 
    7272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7273 | 58> C -7.95413800 -3.37105400 0.15258800 
    7274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7275 | 59> C -8.09302800 -4.14329100 1.48610200 
    7276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7277 | 60> C -8.16178600 -4.34816800 -1.02887900 
    7278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7279 | 61> C -9.06798200 -2.30852100 0.09733400 
    7280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7281 | 62> P 3.04684700 -2.65826800 -0.78634600 
    7282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7283 | 63> C 3.33071900 -3.62300600 0.76076000 
    7284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7285 | 64> C 3.86809900 -4.91240500 0.69724300 
    7286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7287 | 65> C 4.09252000 -5.63509900 1.87066900 
    7288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7289 | 66> C 3.78173600 -5.07452700 3.10958300 
    7290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7291 | 67> C 3.24373200 -3.78670200 3.17783700 
    7292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7293 | 68> C 3.01853200 -3.06264000 2.00889200 
    7294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7295 | 69> S 3.45847100 -3.68798600 -2.42240900 
    7296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7297 | 70> H 3.80892100 4.21743600 0.39053100 
    7298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7299 | 71> H -0.48484500 4.08660600 0.50139500 
    7300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7301 | 72> H 5.87522000 2.27602400 -0.03652800 
    7302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7303 | 73> H 5.93914100 -1.96351600 -0.81300900 
    7304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7305 | 74> H 0.54129700 -3.99257600 -1.12671400 
    7306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7307 | 75> H -1.80125600 -3.36276400 -0.95011000 
    7308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7309 | 76> H 9.27972100 -0.83729900 0.56536700 
    7310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7311 | 77> H 7.88399800 -0.48307600 1.60018100 
    7312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7313 | 78> H 7.82589300 -1.83696900 0.46476200 
    7314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7315 | 79> H 9.18155200 -0.37521800 -1.93824600 
    7316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7317 | 80> H 7.71890800 0.31038000 -2.67015200 
    7318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7319 | 81> H 7.72186200 -1.36041900 -2.09628500 
    7320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7321 | 82> H 9.33514500 1.47328900 -0.30196900 
    7322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7323 | 83> H 7.98436700 1.93352700 0.73751800 
    7324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7325 | 84> H 7.92041800 2.25824000 -1.00675900 
    7326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7327 | 85> H 3.55357700 6.06872500 1.65689200 
    7328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7329 | 86> H 2.82598000 7.56460600 1.06681500 
    7330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7331 | 87> H 3.49562200 6.40640500 -0.08474400 
    7332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7333 | 88> H 1.38568300 5.57498800 2.94261700 
    7334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7335 | 89> H 0.76170700 7.12380300 2.34596700 
    7336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7337 | 90> H -0.17740200 5.64323100 2.12046100 
    7338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7339 | 91> H 1.24226800 6.39187500 -1.32353400 
    7340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7341 | 92> H 0.69299000 7.61130600 -0.15906300 
    7342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7343 | 93> H -0.26373300 6.15052400 -0.43026000 
    7344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7345 | 94> H -6.20817200 1.84066800 -0.19946400 
    7346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7347 | 95> H -2.31962400 3.66160200 -0.22504900 
    7348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7349 | 96> H -3.28500400 -3.78914500 0.12133900 
    7350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7351 | 97> H -5.54037700 -4.64957700 0.23480500 
    7352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7353 | 98> H -7.17072200 -0.68067300 -0.06543100 
    7354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7355 | 99> H -6.66543200 3.63372300 -1.55502300 
    7356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7357 |100> H -6.39886200 5.38118900 -1.55873300 
    7358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7359 |101> H -5.28599500 4.30970100 -2.42932600 
    7360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7361 |102> H -5.31303500 4.39720000 1.91536600 
    7362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7363 |103> H -6.68420900 3.69112700 1.05177100 
    7364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7365 |104> H -6.41126500 5.43602600 0.98848500 
    7366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7367 |105> H -3.37389500 5.46902200 0.62044900 
    7368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7369 |106> H -3.36039000 5.43069500 -1.15470800 
    7370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7371 |107> H -4.54644300 6.41758700 -0.29671100 
    7372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7373 |108> H -9.09080900 -4.58918900 1.56558600 
    7374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7375 |109> H -7.94978600 -3.47567200 2.34188100 
    7376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7377 |110> H -7.36165100 -4.95264000 1.56880400 
    7378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7379 |111> H -9.15405400 -4.80968600 -0.97247900 
    7380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7381 |112> H -8.08400100 -3.82537000 -1.98764700 
    7382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7383 |113> H -7.42023200 -5.15249800 -1.02683600 
    7384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7385 |114> H -10.04592100 -2.79636400 0.15904900 
    7386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7387 |115> H -9.00007200 -1.60179900 0.93100900 
    7388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7389 |116> H -9.04272600 -1.73948800 -0.83784000 
    7390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7391 |117> H 4.10203900 -5.33735500 -0.27421900 
    7392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7393 |118> H 4.50903000 -6.63656700 1.81428700 
    7394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7395 |119> H 3.95621500 -5.63840900 4.02143900 
    7396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7397 |120> H 2.99892500 -3.34763200 4.14052900 
    7398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7399 |121> H 2.59819800 -2.06290200 2.07133700 
    7400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7401 |122> * 
    7402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7403 |123> 
    7404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7405 |124> 
    7406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7407 |125> 
    7408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7409 the following data has been read: error, multiplicity, opt_steps, 
    7410 scf_energy, n_alpha, n_beta 
    7411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7412 an error occured while reading the ORCA output file 
    7413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7414 last line read: 
    7415 \-------------------------------------------------------------------------------- 
    7416  
    7417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7418 the following data has been read: error, multiplicity, opt_steps 
    7419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7420 INPUT FILE 
    7421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7422  
    7423 ================================================================================ 
    7424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7425 NAME = hxf.inp 
    7426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7427 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    7428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7429 | 2> %maxcore 145000 
    7430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7431 | 3> %pal nprocs 12 end 
    7432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7433 | 4> %basis 
    7434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7435 | 5> end 
    7436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7437 | 6> %tddft 
    7438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7439 | 7> nroots=5 
    7440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7441 | 8> TDA false 
    7442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7443 | 9> dosoc true 
    7444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7445 | 10> printlevel 3 
    7446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7447 | 11> end 
    7448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7449 | 12> * xyz 0 1 
    7450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7451 | 13> C 1.35058200 4.52952000 0.37951100 
    7452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7453 | 14> C 2.60768600 3.91637200 0.21603000 
    7454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7455 | 15> C 2.69445100 2.53509200 0.05234800 
    7456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7457 | 16> C 1.49552000 1.78990100 0.05845800 
    7458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7459 | 17> C 0.20893200 2.32969400 0.15529000 
    7460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7461 | 18> C 0.19283900 3.72876800 0.33881700 
    7462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7463 | 19> C 3.77711900 1.57736500 -0.15307500 
    7464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7465 | 20> C 3.16650900 0.30688700 -0.22195000 
    7466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7467 | 21> N 1.78587100 0.44217000 -0.08916600 
    7468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7469 | 22> C 5.16317900 1.66030500 -0.30881400 
    7470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7471 | 23> C 5.92605300 0.50432800 -0.54671600 
    7472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7473 | 24> C 5.26829700 -0.74234000 -0.59972800 
    7474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7475 | 25> C 3.88894000 -0.86453300 -0.41529200 
    7476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7477 | 26> C 0.84058700 -0.56468300 -0.21658400 
    7478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7479 | 27> C 1.26203700 -1.89375100 -0.42602600 
    7480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7481 | 28> C 0.27414000 -2.84527300 -0.70284200 
    7482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7483 | 29> C -1.07555500 -2.53595500 -0.65248700 
    7484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7485 | 30> C -1.48870400 -1.23193300 -0.32268500 
    7486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7487 | 31> C -0.53224600 -0.18378200 -0.16432600 
    7488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7489 | 32> C 1.20651700 6.05098300 0.59578300 
    7490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7491 | 33> C 7.45296400 0.55164500 -0.75451700 
    7492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7493 | 34> C 8.14821800 -0.29776100 0.33596300 
    7494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7495 | 35> C 7.79880600 -0.02093500 -2.14970700 
    7496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7497 | 36> C 8.01129000 1.98488900 -0.67362500 
    7498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7499 | 37> C 2.56706600 6.77404500 0.60059000 
    7500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7501 | 38> C 0.52084100 6.31484800 1.95748400 
    7502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7503 | 39> C 0.34752300 6.66026800 -0.53770300 
    7504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7505 | 40> B -0.94897700 1.30499100 -0.01268400 
    7506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7507 | 41> N -2.84099100 -0.90790200 -0.19483600 
    7508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7509 | 42> C -3.99175100 -1.74061100 -0.15034800 
    7510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7511 | 43> C -5.14378500 -0.91886600 -0.17912600 
    7512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7513 | 44> C -4.68732800 0.45889600 -0.19372700 
    7514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7515 | 45> C -3.27798900 0.41806600 -0.16878400 
    7516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7517 | 46> C -5.32404800 1.69274600 -0.20835800 
    7518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7519 | 47> C -4.56957300 2.88485600 -0.19252500 
    7520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7521 | 48> C -3.17299400 2.78663000 -0.14105200 
    7522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7523 | 49> C -2.46869300 1.55903100 -0.11372000 
    7524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7525 | 50> C -4.13731800 -3.12293300 -0.00900900 
    7526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7527 | 51> C -5.42516300 -3.65363500 0.03195300 
    7528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7529 | 52> C -6.58998900 -2.86335300 -0.04822100 
    7530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7531 | 53> C -6.42313800 -1.47874600 -0.14013400 
    7532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7533 | 54> C -5.30800800 4.23810900 -0.22491600 
    7534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7535 | 55> C -6.15834800 4.33143500 -1.51422800 
    7536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7537 | 56> C -6.23509000 4.34937400 1.00894700 
    7538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7539 | 57> C -4.34157100 5.43775700 -0.20425100 
    7540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7541 | 58> C -7.97356700 -3.53847700 -0.01464400 
    7542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7543 | 59> C -8.13187400 -4.33553200 1.30195700 
    7544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7545 | 60> C -8.10121500 -4.50473700 -1.21631900 
    7546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7547 | 61> C -9.12306900 -2.51640000 -0.09629100 
    7548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7549 | 62> P 3.00377400 -2.44864300 -0.35025700 
    7550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7551 | 63> C 3.22864900 -3.03537700 1.38772100 
    7552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7553 | 64> C 3.71732900 -4.32289500 1.62943600 
    7554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7555 | 65> C 3.88272100 -4.77262600 2.94044100 
    7556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7557 | 66> C 3.56205300 -3.93991400 4.01275600 
    7558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7559 | 67> C 3.07351300 -2.65252100 3.77514000 
    7560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7561 | 68> C 2.90621400 -2.20005600 2.46776500 
    7562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7563 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    7564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7565 | 70> H 3.51363500 4.51113500 0.21836800 
    7566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7567 | 71> H -0.76511600 4.21923900 0.46392400 
    7568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7569 | 72> H 5.64327200 2.63044100 -0.25940600 
    7570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7571 | 73> H 5.83006700 -1.64968200 -0.79983000 
    7572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7573 | 74> H 0.58938100 -3.84728200 -0.98153400 
    7574 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7575 | 75> H -1.79521600 -3.29277500 -0.92205700 
    7576 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7577 | 76> H 9.23492300 -0.27943700 0.19690400 
    7578 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7579 | 77> H 7.92707900 0.09032400 1.33569200 
    7580 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7581 | 78> H 7.82694600 -1.34266500 0.30509100 
    7582 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7583 | 79> H 8.88244700 -0.00005200 -2.31116800 
    7584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7585 | 80> H 7.32556700 0.56756900 -2.94233900 
    7586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7587 | 81> H 7.46617900 -1.05665300 -2.26107700 
    7588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7589 | 82> H 9.09450300 1.96470400 -0.82855200 
    7590 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7591 | 83> H 7.82798800 2.44128000 0.30484200 
    7592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7593 | 84> H 7.58144600 2.63486700 -1.44293200 
    7594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7595 | 85> H 3.21872700 6.41368600 1.40342200 
    7596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7597 | 86> H 2.41353800 7.84620000 0.75903000 
    7598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7599 | 87> H 3.09605500 6.65564900 -0.35084100 
    7600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7601 | 88> H 1.11418700 5.90315100 2.78039400 
    7602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7603 | 89> H 0.40735700 7.39175700 2.12532600 
    7604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7605 | 90> H -0.47458700 5.86399700 2.00729400 
    7606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7607 | 91> H 0.81221700 6.49264600 -1.51473900 
    7608 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7609 | 92> H 0.23746000 7.74110000 -0.39424300 
    7610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7611 | 93> H -0.65638300 6.22683900 -0.56804900 
    7612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7613 | 94> H -6.40889500 1.73494900 -0.23535300 
    7614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7615 | 95> H -2.59309500 3.69859700 -0.13318200 
    7616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7617 | 96> H -3.29359200 -3.78717000 0.10968800 
    7618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7619 | 97> H -5.51871700 -4.72970000 0.13894100 
    7620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7621 | 98> H -7.28184000 -0.81820100 -0.16932400 
    7622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7623 | 99> H -6.90058700 3.52975300 -1.57222500 
    7624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7625 |100> H -6.69672300 5.28523300 -1.54881500 
    7626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7627 |101> H -5.52625000 4.26523100 -2.40564700 
    7628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7629 |102> H -5.65820700 4.29597600 1.93795400 
    7630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7631 |103> H -6.97973000 3.54830000 1.03293700 
    7632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7633 |104> H -6.77425900 5.30328500 0.99736500 
    7634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7635 |105> H -3.72896100 5.45211600 0.70328000 
    7636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7637 |106> H -3.67298300 5.43806500 -1.07143600 
    7638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7639 |107> H -4.91319800 6.37097400 -0.22943200 
    7640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7641 |108> H -9.11455200 -4.81896600 1.33842100 
    7642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7643 |109> H -8.04483800 -3.67640000 2.17176100 
    7644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7645 |110> H -7.37428900 -5.11859200 1.40008600 
    7646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7647 |111> H -9.07644200 -5.00429400 -1.20303300 
    7648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7649 |112> H -8.00853300 -3.96496700 -2.16432200 
    7650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7651 |113> H -7.32964800 -5.27989100 -1.19745400 
    7652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7653 |114> H -10.08398300 -3.04029400 -0.07718600 
    7654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7655 |115> H -9.11109300 -1.82050700 0.74904100 
    7656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7657 |116> H -9.08475200 -1.93288000 -1.02203000 
    7658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7659 |117> H 3.95930500 -4.95503300 0.77946000 
    7660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7661 |118> H 4.26217700 -5.77400800 3.12172200 
    7662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7663 |119> H 3.69117200 -4.29107500 5.03253300 
    7664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7665 |120> H 2.82239700 -2.00182000 4.60765400 
    7666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7667 |121> H 2.52441400 -1.19838800 2.29470900 
    7668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7669 |122> * 
    7670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7671 |123> 
    7672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7673 |124> 
    7674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7675 |125> 
    7676 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7677 the following data has been read: error, multiplicity, opt_steps 
    7678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7679 an error occured while reading the ORCA output file 
    7680 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7681 last line read: 
    7682 \-------------------------------------------------------------------------------- 
    7683  
    7684 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7685 the following data has been read: error, multiplicity, opt_steps, 
    7686 scf_energy, n_alpha, n_beta 
    7687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7688 INPUT FILE 
    7689  
    7690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7691 an error occured while reading the ORCA output file 
    7692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7693 last line read: 
    7694 \-------------------------------------------------------------------------------- 
    7695  
    7696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7697 the following data has been read: error, multiplicity, opt_steps, 
    7698 scf_energy, n_alpha, n_beta 
    7699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7700 INPUT FILE 
    7701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7702  
    7703 ================================================================================ 
    7704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7705 NAME = hxf.inp 
    7706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7707 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    7708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7709 | 2> %maxcore 230000 
    7710 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7711 | 3> %pal nprocs 24 end 
    7712 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7713 | 4> %basis 
    7714 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7715 | 5> end 
    7716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7717 | 6> %tddft 
    7718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7719 | 7> nroots=5 
    7720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7721 | 8> TDA false 
    7722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7723 | 9> dosoc true 
    7724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7725 | 10> printlevel 3 
    7726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7727 | 11> end 
    7728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7729 | 12> * xyz 0 1 
    7730 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7731 | 13> C 1.64409500 4.31967000 0.47598700 
    7732 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7733 | 14> C 2.88006300 3.66435400 0.31572700 
    7734 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7735 | 15> C 2.91705300 2.29386800 0.06506300 
    7736 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7737 | 16> C 1.69069100 1.60259600 -0.02634400 
    7738 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7739 | 17> C 0.42531800 2.18581300 0.08936900 
    7740 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7741 | 18> C 0.45737000 3.57015100 0.36026900 
    7742 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7743 | 19> C 3.96753200 1.30283700 -0.14268100 
    7744 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7745 | 20> C 3.30955600 0.06783600 -0.33624500 
    7746 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7747 | 21> N 1.93184300 0.25723600 -0.26083200 
    7748 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7749 | 22> C 5.36247800 1.33320100 -0.18527700 
    7750 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7751 | 23> C 6.09374300 0.15731200 -0.42307300 
    7752 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7753 | 24> C 5.39015300 -1.04960500 -0.61101800 
    7754 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7755 | 25> C 3.99388300 -1.12086700 -0.56238500 
    7756 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7757 | 26> C 0.95279800 -0.71432400 -0.39652900 
    7758 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7759 | 27> C 1.32317300 -2.05141500 -0.64944600 
    7760 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7761 | 28> C 0.28775000 -2.97355000 -0.84934100 
    7762 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7763 | 29> C -1.04713500 -2.62353800 -0.73129800 
    7764 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7765 | 30> C -1.40323200 -1.30278400 -0.40318500 
    7766 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7767 | 31> C -0.40535300 -0.29009800 -0.28388400 
    7768 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7769 | 32> C 1.55478200 5.83184700 0.77225400 
    7770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7771 | 33> C 7.63429500 0.14147500 -0.48630500 
    7772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7773 | 34> C 8.18484100 -0.81274900 0.60032900 
    7774 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7775 | 35> C 8.08751900 -0.35258800 -1.88084900 
    7776 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7777 | 36> C 8.24369400 1.53634100 -0.24954900 
    7778 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7779 | 37> C 2.94211500 6.49684300 0.85572200 
    7780 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7781 | 38> C 0.83672700 6.05313300 2.12483300 
    7782 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7783 | 39> C 0.75745200 6.53455000 -0.35236100 
    7784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7785 | 40> B -0.76703000 1.20971400 -0.10601300 
    7786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7787 | 41> N -2.73864100 -0.93134000 -0.22992400 
    7788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7789 | 42> C -3.91673100 -1.72137200 -0.14115800 
    7790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7791 | 43> C -5.03918500 -0.85873000 -0.14440200 
    7792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7793 | 44> C -4.53452700 0.50156700 -0.18992200 
    7794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7795 | 45> C -3.12777300 0.40937000 -0.20496000 
    7796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7797 | 46> C -5.12531800 1.75829900 -0.20162400 
    7798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7799 | 47> C -4.32773200 2.92206900 -0.22179400 
    7800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7801 | 48> C -2.93472700 2.77288000 -0.20487900 
    7802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7803 | 49> C -2.27686400 1.51994600 -0.18055300 
    7804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7805 | 50> C -4.10754500 -3.09581600 0.02148300 
    7806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7807 | 51> C -5.41155700 -3.57900500 0.11093100 
    7808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7809 | 52> C -6.54907000 -2.74784700 0.05980000 
    7810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7811 | 53> C -6.33569700 -1.37145000 -0.05627500 
    7812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7813 | 54> C -5.01719300 4.30085100 -0.25431400 
    7814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7815 | 55> C -5.89419000 4.40912300 -1.52446000 
    7816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7817 | 56> C -5.90947700 4.46193300 0.99949800 
    7818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7819 | 57> C -4.00789400 5.46482500 -0.27240000 
    7820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7821 | 58> C -7.95413800 -3.37105400 0.15258800 
    7822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7823 | 59> C -8.09302800 -4.14329100 1.48610200 
    7824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7825 | 60> C -8.16178600 -4.34816800 -1.02887900 
    7826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7827 | 61> C -9.06798200 -2.30852100 0.09733400 
    7828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7829 | 62> P 3.04684700 -2.65826800 -0.78634600 
    7830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7831 | 63> C 3.33071900 -3.62300600 0.76076000 
    7832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7833 | 64> C 3.86809900 -4.91240500 0.69724300 
    7834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7835 | 65> C 4.09252000 -5.63509900 1.87066900 
    7836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7837 | 66> C 3.78173600 -5.07452700 3.10958300 
    7838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7839 | 67> C 3.24373200 -3.78670200 3.17783700 
    7840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7841 | 68> C 3.01853200 -3.06264000 2.00889200 
    7842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7843 | 69> S 3.45847100 -3.68798600 -2.42240900 
    7844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7845 | 70> H 3.80892100 4.21743600 0.39053100 
    7846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7847 | 71> H -0.48484500 4.08660600 0.50139500 
    7848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7849 | 72> H 5.87522000 2.27602400 -0.03652800 
    7850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7851 | 73> H 5.93914100 -1.96351600 -0.81300900 
    7852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7853 | 74> H 0.54129700 -3.99257600 -1.12671400 
    7854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7855 | 75> H -1.80125600 -3.36276400 -0.95011000 
    7856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7857 | 76> H 9.27972100 -0.83729900 0.56536700 
    7858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7859 | 77> H 7.88399800 -0.48307600 1.60018100 
    7860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7861 | 78> H 7.82589300 -1.83696900 0.46476200 
    7862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7863 | 79> H 9.18155200 -0.37521800 -1.93824600 
    7864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7865 | 80> H 7.71890800 0.31038000 -2.67015200 
    7866 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7867 | 81> H 7.72186200 -1.36041900 -2.09628500 
    7868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7869 | 82> H 9.33514500 1.47328900 -0.30196900 
    7870 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7871 | 83> H 7.98436700 1.93352700 0.73751800 
    7872 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7873 | 84> H 7.92041800 2.25824000 -1.00675900 
    7874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7875 | 85> H 3.55357700 6.06872500 1.65689200 
    7876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7877 | 86> H 2.82598000 7.56460600 1.06681500 
    7878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7879 | 87> H 3.49562200 6.40640500 -0.08474400 
    7880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7881 | 88> H 1.38568300 5.57498800 2.94261700 
    7882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7883 | 89> H 0.76170700 7.12380300 2.34596700 
    7884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7885 | 90> H -0.17740200 5.64323100 2.12046100 
    7886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7887 | 91> H 1.24226800 6.39187500 -1.32353400 
    7888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7889 | 92> H 0.69299000 7.61130600 -0.15906300 
    7890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7891 | 93> H -0.26373300 6.15052400 -0.43026000 
    7892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7893 | 94> H -6.20817200 1.84066800 -0.19946400 
    7894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7895 | 95> H -2.31962400 3.66160200 -0.22504900 
    7896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7897 | 96> H -3.28500400 -3.78914500 0.12133900 
    7898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7899 | 97> H -5.54037700 -4.64957700 0.23480500 
    7900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7901 | 98> H -7.17072200 -0.68067300 -0.06543100 
    7902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7903 | 99> H -6.66543200 3.63372300 -1.55502300 
    7904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7905 |100> H -6.39886200 5.38118900 -1.55873300 
    7906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7907 |101> H -5.28599500 4.30970100 -2.42932600 
    7908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7909 |102> H -5.31303500 4.39720000 1.91536600 
    7910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7911 |103> H -6.68420900 3.69112700 1.05177100 
    7912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7913 |104> H -6.41126500 5.43602600 0.98848500 
    7914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7915 |105> H -3.37389500 5.46902200 0.62044900 
    7916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7917 |106> H -3.36039000 5.43069500 -1.15470800 
    7918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7919 |107> H -4.54644300 6.41758700 -0.29671100 
    7920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7921 |108> H -9.09080900 -4.58918900 1.56558600 
    7922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7923 |109> H -7.94978600 -3.47567200 2.34188100 
    7924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7925 |110> H -7.36165100 -4.95264000 1.56880400 
    7926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7927 |111> H -9.15405400 -4.80968600 -0.97247900 
    7928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7929 |112> H -8.08400100 -3.82537000 -1.98764700 
    7930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7931 |113> H -7.42023200 -5.15249800 -1.02683600 
    7932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7933 |114> H -10.04592100 -2.79636400 0.15904900 
    7934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7935 |115> H -9.00007200 -1.60179900 0.93100900 
    7936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7937 |116> H -9.04272600 -1.73948800 -0.83784000 
    7938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7939 |117> H 4.10203900 -5.33735500 -0.27421900 
    7940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7941 |118> H 4.50903000 -6.63656700 1.81428700 
    7942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7943 |119> H 3.95621500 -5.63840900 4.02143900 
    7944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7945 |120> H 2.99892500 -3.34763200 4.14052900 
    7946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7947 |121> H 2.59819800 -2.06290200 2.07133700 
    7948 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7949 |122> * 
    7950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7951 |123> 
    7952 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7953 |124> 
    7954 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7955 |125> 
    7956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7957 the following data has been read: error, multiplicity, opt_steps, 
    7958 scf_energy, n_alpha, n_beta 
    7959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7960 an error occured while reading the ORCA output file 
    7961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7962 last line read: 
    7963 \-------------------------------------------------------------------------------- 
    7964  
    7965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7966 the following data has been read: error, multiplicity, opt_steps, 
    7967 scf_energy, n_alpha, n_beta 
    7968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7969 INPUT FILE 
    7970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7971  
    7972 ================================================================================ 
    7973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7974 NAME = hxf.inp 
    7975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7976 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    7977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7978 | 2> %maxcore 230000 
    7979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7980 | 3> %pal nprocs 24 end 
    7981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7982 | 4> %basis 
    7983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7984 | 5> end 
    7985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7986 | 6> %tddft 
    7987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7988 | 7> nroots=5 
    7989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7990 | 8> TDA false 
    7991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7992 | 9> dosoc true 
    7993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7994 | 10> printlevel 3 
    7995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7996 | 11> end 
    7997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    7998 | 12> * xyz 0 1 
    7999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8000 | 13> C 1.64409500 4.31967000 0.47598700 
    8001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8002 | 14> C 2.88006300 3.66435400 0.31572700 
    8003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8004 | 15> C 2.91705300 2.29386800 0.06506300 
    8005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8006 | 16> C 1.69069100 1.60259600 -0.02634400 
    8007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8008 | 17> C 0.42531800 2.18581300 0.08936900 
    8009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8010 | 18> C 0.45737000 3.57015100 0.36026900 
    8011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8012 | 19> C 3.96753200 1.30283700 -0.14268100 
    8013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8014 | 20> C 3.30955600 0.06783600 -0.33624500 
    8015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8016 | 21> N 1.93184300 0.25723600 -0.26083200 
    8017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8018 | 22> C 5.36247800 1.33320100 -0.18527700 
    8019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8020 | 23> C 6.09374300 0.15731200 -0.42307300 
    8021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8022 | 24> C 5.39015300 -1.04960500 -0.61101800 
    8023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8024 | 25> C 3.99388300 -1.12086700 -0.56238500 
    8025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8026 | 26> C 0.95279800 -0.71432400 -0.39652900 
    8027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8028 | 27> C 1.32317300 -2.05141500 -0.64944600 
    8029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8030 | 28> C 0.28775000 -2.97355000 -0.84934100 
    8031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8032 | 29> C -1.04713500 -2.62353800 -0.73129800 
    8033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8034 | 30> C -1.40323200 -1.30278400 -0.40318500 
    8035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8036 | 31> C -0.40535300 -0.29009800 -0.28388400 
    8037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8038 | 32> C 1.55478200 5.83184700 0.77225400 
    8039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8040 | 33> C 7.63429500 0.14147500 -0.48630500 
    8041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8042 | 34> C 8.18484100 -0.81274900 0.60032900 
    8043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8044 | 35> C 8.08751900 -0.35258800 -1.88084900 
    8045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8046 | 36> C 8.24369400 1.53634100 -0.24954900 
    8047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8048 | 37> C 2.94211500 6.49684300 0.85572200 
    8049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8050 | 38> C 0.83672700 6.05313300 2.12483300 
    8051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8052 | 39> C 0.75745200 6.53455000 -0.35236100 
    8053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8054 | 40> B -0.76703000 1.20971400 -0.10601300 
    8055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8056 | 41> N -2.73864100 -0.93134000 -0.22992400 
    8057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8058 | 42> C -3.91673100 -1.72137200 -0.14115800 
    8059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8060 | 43> C -5.03918500 -0.85873000 -0.14440200 
    8061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8062 | 44> C -4.53452700 0.50156700 -0.18992200 
    8063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8064 | 45> C -3.12777300 0.40937000 -0.20496000 
    8065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8066 | 46> C -5.12531800 1.75829900 -0.20162400 
    8067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8068 | 47> C -4.32773200 2.92206900 -0.22179400 
    8069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8070 | 48> C -2.93472700 2.77288000 -0.20487900 
    8071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8072 | 49> C -2.27686400 1.51994600 -0.18055300 
    8073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8074 | 50> C -4.10754500 -3.09581600 0.02148300 
    8075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8076 | 51> C -5.41155700 -3.57900500 0.11093100 
    8077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8078 | 52> C -6.54907000 -2.74784700 0.05980000 
    8079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8080 | 53> C -6.33569700 -1.37145000 -0.05627500 
    8081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8082 | 54> C -5.01719300 4.30085100 -0.25431400 
    8083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8084 | 55> C -5.89419000 4.40912300 -1.52446000 
    8085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8086 | 56> C -5.90947700 4.46193300 0.99949800 
    8087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8088 | 57> C -4.00789400 5.46482500 -0.27240000 
    8089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8090 | 58> C -7.95413800 -3.37105400 0.15258800 
    8091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8092 | 59> C -8.09302800 -4.14329100 1.48610200 
    8093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8094 | 60> C -8.16178600 -4.34816800 -1.02887900 
    8095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8096 | 61> C -9.06798200 -2.30852100 0.09733400 
    8097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8098 | 62> P 3.04684700 -2.65826800 -0.78634600 
    8099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8100 | 63> C 3.33071900 -3.62300600 0.76076000 
    8101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8102 | 64> C 3.86809900 -4.91240500 0.69724300 
    8103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8104 | 65> C 4.09252000 -5.63509900 1.87066900 
    8105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8106 | 66> C 3.78173600 -5.07452700 3.10958300 
    8107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8108 | 67> C 3.24373200 -3.78670200 3.17783700 
    8109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8110 | 68> C 3.01853200 -3.06264000 2.00889200 
    8111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8112 | 69> S 3.45847100 -3.68798600 -2.42240900 
    8113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8114 | 70> H 3.80892100 4.21743600 0.39053100 
    8115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8116 | 71> H -0.48484500 4.08660600 0.50139500 
    8117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8118 | 72> H 5.87522000 2.27602400 -0.03652800 
    8119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8120 | 73> H 5.93914100 -1.96351600 -0.81300900 
    8121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8122 | 74> H 0.54129700 -3.99257600 -1.12671400 
    8123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8124 | 75> H -1.80125600 -3.36276400 -0.95011000 
    8125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8126 | 76> H 9.27972100 -0.83729900 0.56536700 
    8127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8128 | 77> H 7.88399800 -0.48307600 1.60018100 
    8129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8130 | 78> H 7.82589300 -1.83696900 0.46476200 
    8131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8132 | 79> H 9.18155200 -0.37521800 -1.93824600 
    8133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8134 | 80> H 7.71890800 0.31038000 -2.67015200 
    8135 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8136 | 81> H 7.72186200 -1.36041900 -2.09628500 
    8137 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8138 | 82> H 9.33514500 1.47328900 -0.30196900 
    8139 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8140 | 83> H 7.98436700 1.93352700 0.73751800 
    8141 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8142 | 84> H 7.92041800 2.25824000 -1.00675900 
    8143 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8144 | 85> H 3.55357700 6.06872500 1.65689200 
    8145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8146 | 86> H 2.82598000 7.56460600 1.06681500 
    8147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8148 | 87> H 3.49562200 6.40640500 -0.08474400 
    8149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8150 | 88> H 1.38568300 5.57498800 2.94261700 
    8151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8152 | 89> H 0.76170700 7.12380300 2.34596700 
    8153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8154 | 90> H -0.17740200 5.64323100 2.12046100 
    8155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8156 | 91> H 1.24226800 6.39187500 -1.32353400 
    8157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8158 | 92> H 0.69299000 7.61130600 -0.15906300 
    8159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8160 | 93> H -0.26373300 6.15052400 -0.43026000 
    8161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8162 | 94> H -6.20817200 1.84066800 -0.19946400 
    8163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8164 | 95> H -2.31962400 3.66160200 -0.22504900 
    8165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8166 | 96> H -3.28500400 -3.78914500 0.12133900 
    8167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8168 | 97> H -5.54037700 -4.64957700 0.23480500 
    8169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8170 | 98> H -7.17072200 -0.68067300 -0.06543100 
    8171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8172 | 99> H -6.66543200 3.63372300 -1.55502300 
    8173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8174 |100> H -6.39886200 5.38118900 -1.55873300 
    8175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8176 |101> H -5.28599500 4.30970100 -2.42932600 
    8177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8178 |102> H -5.31303500 4.39720000 1.91536600 
    8179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8180 |103> H -6.68420900 3.69112700 1.05177100 
    8181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8182 |104> H -6.41126500 5.43602600 0.98848500 
    8183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8184 |105> H -3.37389500 5.46902200 0.62044900 
    8185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8186 |106> H -3.36039000 5.43069500 -1.15470800 
    8187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8188 |107> H -4.54644300 6.41758700 -0.29671100 
    8189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8190 |108> H -9.09080900 -4.58918900 1.56558600 
    8191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8192 |109> H -7.94978600 -3.47567200 2.34188100 
    8193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8194 |110> H -7.36165100 -4.95264000 1.56880400 
    8195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8196 |111> H -9.15405400 -4.80968600 -0.97247900 
    8197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8198 |112> H -8.08400100 -3.82537000 -1.98764700 
    8199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8200 |113> H -7.42023200 -5.15249800 -1.02683600 
    8201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8202 |114> H -10.04592100 -2.79636400 0.15904900 
    8203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8204 |115> H -9.00007200 -1.60179900 0.93100900 
    8205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8206 |116> H -9.04272600 -1.73948800 -0.83784000 
    8207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8208 |117> H 4.10203900 -5.33735500 -0.27421900 
    8209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8210 |118> H 4.50903000 -6.63656700 1.81428700 
    8211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8212 |119> H 3.95621500 -5.63840900 4.02143900 
    8213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8214 |120> H 2.99892500 -3.34763200 4.14052900 
    8215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8216 |121> H 2.59819800 -2.06290200 2.07133700 
    8217 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8218 |122> * 
    8219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8220 |123> 
    8221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8222 |124> 
    8223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8224 |125> 
    8225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8226 the following data has been read: error, multiplicity, opt_steps, 
    8227 scf_energy, n_alpha, n_beta 
    8228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8229 an error occured while reading the ORCA output file 
    8230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8231 last line read: 
    8232 \-------------------------------------------------------------------------------- 
    8233  
    8234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8235 the following data has been read: error, multiplicity, opt_steps 
    8236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8237 INPUT FILE 
    8238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8239  
    8240 ================================================================================ 
    8241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8242 NAME = hxf.inp 
    8243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8244 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    8245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8246 | 2> %maxcore 145000 
    8247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8248 | 3> %pal nprocs 12 end 
    8249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8250 | 4> %basis 
    8251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8252 | 5> end 
    8253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8254 | 6> %tddft 
    8255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8256 | 7> nroots=5 
    8257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8258 | 8> TDA false 
    8259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8260 | 9> dosoc true 
    8261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8262 | 10> printlevel 3 
    8263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8264 | 11> end 
    8265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8266 | 12> * xyz 0 1 
    8267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8268 | 13> C 1.35058200 4.52952000 0.37951100 
    8269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8270 | 14> C 2.60768600 3.91637200 0.21603000 
    8271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8272 | 15> C 2.69445100 2.53509200 0.05234800 
    8273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8274 | 16> C 1.49552000 1.78990100 0.05845800 
    8275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8276 | 17> C 0.20893200 2.32969400 0.15529000 
    8277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8278 | 18> C 0.19283900 3.72876800 0.33881700 
    8279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8280 | 19> C 3.77711900 1.57736500 -0.15307500 
    8281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8282 | 20> C 3.16650900 0.30688700 -0.22195000 
    8283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8284 | 21> N 1.78587100 0.44217000 -0.08916600 
    8285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8286 | 22> C 5.16317900 1.66030500 -0.30881400 
    8287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8288 | 23> C 5.92605300 0.50432800 -0.54671600 
    8289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8290 | 24> C 5.26829700 -0.74234000 -0.59972800 
    8291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8292 | 25> C 3.88894000 -0.86453300 -0.41529200 
    8293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8294 | 26> C 0.84058700 -0.56468300 -0.21658400 
    8295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8296 | 27> C 1.26203700 -1.89375100 -0.42602600 
    8297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8298 | 28> C 0.27414000 -2.84527300 -0.70284200 
    8299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8300 | 29> C -1.07555500 -2.53595500 -0.65248700 
    8301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8302 | 30> C -1.48870400 -1.23193300 -0.32268500 
    8303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8304 | 31> C -0.53224600 -0.18378200 -0.16432600 
    8305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8306 | 32> C 1.20651700 6.05098300 0.59578300 
    8307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8308 | 33> C 7.45296400 0.55164500 -0.75451700 
    8309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8310 | 34> C 8.14821800 -0.29776100 0.33596300 
    8311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8312 | 35> C 7.79880600 -0.02093500 -2.14970700 
    8313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8314 | 36> C 8.01129000 1.98488900 -0.67362500 
    8315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8316 | 37> C 2.56706600 6.77404500 0.60059000 
    8317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8318 | 38> C 0.52084100 6.31484800 1.95748400 
    8319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8320 | 39> C 0.34752300 6.66026800 -0.53770300 
    8321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8322 | 40> B -0.94897700 1.30499100 -0.01268400 
    8323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8324 | 41> N -2.84099100 -0.90790200 -0.19483600 
    8325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8326 | 42> C -3.99175100 -1.74061100 -0.15034800 
    8327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8328 | 43> C -5.14378500 -0.91886600 -0.17912600 
    8329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8330 | 44> C -4.68732800 0.45889600 -0.19372700 
    8331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8332 | 45> C -3.27798900 0.41806600 -0.16878400 
    8333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8334 | 46> C -5.32404800 1.69274600 -0.20835800 
    8335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8336 | 47> C -4.56957300 2.88485600 -0.19252500 
    8337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8338 | 48> C -3.17299400 2.78663000 -0.14105200 
    8339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8340 | 49> C -2.46869300 1.55903100 -0.11372000 
    8341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8342 | 50> C -4.13731800 -3.12293300 -0.00900900 
    8343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8344 | 51> C -5.42516300 -3.65363500 0.03195300 
    8345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8346 | 52> C -6.58998900 -2.86335300 -0.04822100 
    8347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8348 | 53> C -6.42313800 -1.47874600 -0.14013400 
    8349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8350 | 54> C -5.30800800 4.23810900 -0.22491600 
    8351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8352 | 55> C -6.15834800 4.33143500 -1.51422800 
    8353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8354 | 56> C -6.23509000 4.34937400 1.00894700 
    8355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8356 | 57> C -4.34157100 5.43775700 -0.20425100 
    8357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8358 | 58> C -7.97356700 -3.53847700 -0.01464400 
    8359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8360 | 59> C -8.13187400 -4.33553200 1.30195700 
    8361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8362 | 60> C -8.10121500 -4.50473700 -1.21631900 
    8363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8364 | 61> C -9.12306900 -2.51640000 -0.09629100 
    8365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8366 | 62> P 3.00377400 -2.44864300 -0.35025700 
    8367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8368 | 63> C 3.22864900 -3.03537700 1.38772100 
    8369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8370 | 64> C 3.71732900 -4.32289500 1.62943600 
    8371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8372 | 65> C 3.88272100 -4.77262600 2.94044100 
    8373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8374 | 66> C 3.56205300 -3.93991400 4.01275600 
    8375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8376 | 67> C 3.07351300 -2.65252100 3.77514000 
    8377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8378 | 68> C 2.90621400 -2.20005600 2.46776500 
    8379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8380 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    8381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8382 | 70> H 3.51363500 4.51113500 0.21836800 
    8383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8384 | 71> H -0.76511600 4.21923900 0.46392400 
    8385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8386 | 72> H 5.64327200 2.63044100 -0.25940600 
    8387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8388 | 73> H 5.83006700 -1.64968200 -0.79983000 
    8389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8390 | 74> H 0.58938100 -3.84728200 -0.98153400 
    8391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8392 | 75> H -1.79521600 -3.29277500 -0.92205700 
    8393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8394 | 76> H 9.23492300 -0.27943700 0.19690400 
    8395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8396 | 77> H 7.92707900 0.09032400 1.33569200 
    8397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8398 | 78> H 7.82694600 -1.34266500 0.30509100 
    8399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8400 | 79> H 8.88244700 -0.00005200 -2.31116800 
    8401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8402 | 80> H 7.32556700 0.56756900 -2.94233900 
    8403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8404 | 81> H 7.46617900 -1.05665300 -2.26107700 
    8405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8406 | 82> H 9.09450300 1.96470400 -0.82855200 
    8407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8408 | 83> H 7.82798800 2.44128000 0.30484200 
    8409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8410 | 84> H 7.58144600 2.63486700 -1.44293200 
    8411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8412 | 85> H 3.21872700 6.41368600 1.40342200 
    8413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8414 | 86> H 2.41353800 7.84620000 0.75903000 
    8415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8416 | 87> H 3.09605500 6.65564900 -0.35084100 
    8417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8418 | 88> H 1.11418700 5.90315100 2.78039400 
    8419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8420 | 89> H 0.40735700 7.39175700 2.12532600 
    8421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8422 | 90> H -0.47458700 5.86399700 2.00729400 
    8423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8424 | 91> H 0.81221700 6.49264600 -1.51473900 
    8425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8426 | 92> H 0.23746000 7.74110000 -0.39424300 
    8427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8428 | 93> H -0.65638300 6.22683900 -0.56804900 
    8429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8430 | 94> H -6.40889500 1.73494900 -0.23535300 
    8431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8432 | 95> H -2.59309500 3.69859700 -0.13318200 
    8433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8434 | 96> H -3.29359200 -3.78717000 0.10968800 
    8435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8436 | 97> H -5.51871700 -4.72970000 0.13894100 
    8437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8438 | 98> H -7.28184000 -0.81820100 -0.16932400 
    8439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8440 | 99> H -6.90058700 3.52975300 -1.57222500 
    8441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8442 |100> H -6.69672300 5.28523300 -1.54881500 
    8443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8444 |101> H -5.52625000 4.26523100 -2.40564700 
    8445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8446 |102> H -5.65820700 4.29597600 1.93795400 
    8447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8448 |103> H -6.97973000 3.54830000 1.03293700 
    8449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8450 |104> H -6.77425900 5.30328500 0.99736500 
    8451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8452 |105> H -3.72896100 5.45211600 0.70328000 
    8453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8454 |106> H -3.67298300 5.43806500 -1.07143600 
    8455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8456 |107> H -4.91319800 6.37097400 -0.22943200 
    8457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8458 |108> H -9.11455200 -4.81896600 1.33842100 
    8459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8460 |109> H -8.04483800 -3.67640000 2.17176100 
    8461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8462 |110> H -7.37428900 -5.11859200 1.40008600 
    8463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8464 |111> H -9.07644200 -5.00429400 -1.20303300 
    8465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8466 |112> H -8.00853300 -3.96496700 -2.16432200 
    8467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8468 |113> H -7.32964800 -5.27989100 -1.19745400 
    8469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8470 |114> H -10.08398300 -3.04029400 -0.07718600 
    8471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8472 |115> H -9.11109300 -1.82050700 0.74904100 
    8473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8474 |116> H -9.08475200 -1.93288000 -1.02203000 
    8475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8476 |117> H 3.95930500 -4.95503300 0.77946000 
    8477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8478 |118> H 4.26217700 -5.77400800 3.12172200 
    8479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8480 |119> H 3.69117200 -4.29107500 5.03253300 
    8481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8482 |120> H 2.82239700 -2.00182000 4.60765400 
    8483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8484 |121> H 2.52441400 -1.19838800 2.29470900 
    8485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8486 |122> * 
    8487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8488 |123> 
    8489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8490 |124> 
    8491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8492 |125> 
    8493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8494 the following data has been read: error, multiplicity, opt_steps 
    8495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8496 an error occured while reading the ORCA output file 
    8497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8498 last line read: 
    8499 \-------------------------------------------------------------------------------- 
    8500  
    8501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8502 the following data has been read: error, multiplicity, opt_steps, 
    8503 scf_energy, n_alpha, n_beta 
    8504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8505 INPUT FILE 
    8506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8507  
    8508 ================================================================================ 
    8509  
    8510 130 messages similar to the above omitted 
    8511  
    8512 Traceback (most recent call last): 
    8513 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 731, in
    8514 dropEvent 
    8515 _open_dropped_file(self.session, p) 
    8516 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 2117, in
    8517 _open_dropped_file 
    8518 run(session, 'open %s' % FileNameArg.unparse(path)) 
    8519 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\run.py",
    8520 line 49, in run 
    8521 results = command.run(text, log=log, return_json=return_json) 
    8522 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    8523 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
    8524 line 3213, in run 
    8525 result = ci.function(session, **kw_args) 
    8526 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    8527 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    8528 line 132, in cmd_open 
    8529 models = Command(session, registry=registry).run(provider_cmd_text,
    8530 log=log)[0] 
    8531 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    8532 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
    8533 line 3213, in run 
    8534 result = ci.function(session, **kw_args) 
    8535 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    8536 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    8537 line 215, in provider_open 
    8538 models, status = collated_open(session, None, [data], data_format,
    8539 _add_models, 
    8540 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    8541 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    8542 line 526, in collated_open 
    8543 return remember_data_format() 
    8544 ^^^^^^^^^^^^^^^^^^^^^^ 
    8545 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    8546 line 497, in remember_data_format 
    8547 models, status = func(*func_args, **func_kw) 
    8548 ^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    8549 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8550 packages\SEQCROW\\__init__.py", line 630, in open 
    8551 return open_aarontools( 
    8552 ^^^^^^^^^^^^^^^^ 
    8553 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8554 packages\SEQCROW\io.py", line 46, in open_aarontools 
    8555 raise e 
    8556 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8557 packages\SEQCROW\io.py", line 33, in open_aarontools 
    8558 fr = FileReader( 
    8559 ^^^^^^^^^^^ 
    8560 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8561 packages\AaronTools\fileIO.py", line 1654, in __init__ 
    8562 self.read_qchem_out(f, get_all, just_geom, log=None) 
    8563 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8564 packages\AaronTools\fileIO.py", line 3551, in read_qchem_out 
    8565 raise e 
    8566 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8567 packages\AaronTools\fileIO.py", line 3309, in read_qchem_out 
    8568 return self.read_orca_out( 
    8569 ^^^^^^^^^^^^^^^^^^^ 
    8570 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8571 packages\AaronTools\fileIO.py", line 3222, in read_orca_out 
    8572 raise e 
    8573 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8574 packages\AaronTools\fileIO.py", line 3032, in read_orca_out 
    8575 soc_z.append(complex(re_z, im_z)) 
    8576 ^^^^^^^^^^^^^^^^^^^ 
    8577 TypeError: complex() first argument must be a string or a number, not
    8578 'NoneType' 
    8579  
    8580 TypeError: complex() first argument must be a string or a number, not
    8581 'NoneType' 
    8582  
    8583 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    8584 packages\AaronTools\fileIO.py", line 3032, in read_orca_out 
    8585 soc_z.append(complex(re_z, im_z)) 
    8586 ^^^^^^^^^^^^^^^^^^^ 
    8587  
    8588 See log for complete Python traceback. 
    8589  
    8590 
    8591 > open C:/Users/12/Desktop/14544708.out
    8592 
    8593 Summary of feedback from opening C:/Users/12/Desktop/14544708.out 
    8594 --- 
    8595 error | unable to open 14544708.out as a Psi4 output file 
    8596 warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
    8597 an error occured while reading the ORCA output file 
    8598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8599 last line read: 
    8600 \-------------------------------------------------------------------------------- 
    8601  
    8602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8603 the following data has been read: error, multiplicity, opt_steps, 
    8604 scf_energy, n_alpha, n_beta 
    8605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8606 INPUT FILE 
    8607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8608  
    8609 ================================================================================ 
    8610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8611 NAME = hxf.inp 
    8612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8613 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    8614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8615 | 2> %maxcore 230000 
    8616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8617 | 3> %pal nprocs 24 end 
    8618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8619 | 4> %basis 
    8620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8621 | 5> end 
    8622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8623 | 6> %tddft 
    8624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8625 | 7> nroots=5 
    8626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8627 | 8> TDA false 
    8628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8629 | 9> dosoc true 
    8630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8631 | 10> printlevel 3 
    8632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8633 | 11> end 
    8634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8635 | 12> * xyz 0 1 
    8636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8637 | 13> C 1.64409500 4.31967000 0.47598700 
    8638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8639 | 14> C 2.88006300 3.66435400 0.31572700 
    8640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8641 | 15> C 2.91705300 2.29386800 0.06506300 
    8642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8643 | 16> C 1.69069100 1.60259600 -0.02634400 
    8644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8645 | 17> C 0.42531800 2.18581300 0.08936900 
    8646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8647 | 18> C 0.45737000 3.57015100 0.36026900 
    8648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8649 | 19> C 3.96753200 1.30283700 -0.14268100 
    8650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8651 | 20> C 3.30955600 0.06783600 -0.33624500 
    8652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8653 | 21> N 1.93184300 0.25723600 -0.26083200 
    8654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8655 | 22> C 5.36247800 1.33320100 -0.18527700 
    8656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8657 | 23> C 6.09374300 0.15731200 -0.42307300 
    8658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8659 | 24> C 5.39015300 -1.04960500 -0.61101800 
    8660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8661 | 25> C 3.99388300 -1.12086700 -0.56238500 
    8662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8663 | 26> C 0.95279800 -0.71432400 -0.39652900 
    8664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8665 | 27> C 1.32317300 -2.05141500 -0.64944600 
    8666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8667 | 28> C 0.28775000 -2.97355000 -0.84934100 
    8668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8669 | 29> C -1.04713500 -2.62353800 -0.73129800 
    8670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8671 | 30> C -1.40323200 -1.30278400 -0.40318500 
    8672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8673 | 31> C -0.40535300 -0.29009800 -0.28388400 
    8674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8675 | 32> C 1.55478200 5.83184700 0.77225400 
    8676 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8677 | 33> C 7.63429500 0.14147500 -0.48630500 
    8678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8679 | 34> C 8.18484100 -0.81274900 0.60032900 
    8680 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8681 | 35> C 8.08751900 -0.35258800 -1.88084900 
    8682 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8683 | 36> C 8.24369400 1.53634100 -0.24954900 
    8684 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8685 | 37> C 2.94211500 6.49684300 0.85572200 
    8686 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8687 | 38> C 0.83672700 6.05313300 2.12483300 
    8688 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8689 | 39> C 0.75745200 6.53455000 -0.35236100 
    8690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8691 | 40> B -0.76703000 1.20971400 -0.10601300 
    8692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8693 | 41> N -2.73864100 -0.93134000 -0.22992400 
    8694 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8695 | 42> C -3.91673100 -1.72137200 -0.14115800 
    8696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8697 | 43> C -5.03918500 -0.85873000 -0.14440200 
    8698 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8699 | 44> C -4.53452700 0.50156700 -0.18992200 
    8700 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8701 | 45> C -3.12777300 0.40937000 -0.20496000 
    8702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8703 | 46> C -5.12531800 1.75829900 -0.20162400 
    8704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8705 | 47> C -4.32773200 2.92206900 -0.22179400 
    8706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8707 | 48> C -2.93472700 2.77288000 -0.20487900 
    8708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8709 | 49> C -2.27686400 1.51994600 -0.18055300 
    8710 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8711 | 50> C -4.10754500 -3.09581600 0.02148300 
    8712 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8713 | 51> C -5.41155700 -3.57900500 0.11093100 
    8714 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8715 | 52> C -6.54907000 -2.74784700 0.05980000 
    8716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8717 | 53> C -6.33569700 -1.37145000 -0.05627500 
    8718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8719 | 54> C -5.01719300 4.30085100 -0.25431400 
    8720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8721 | 55> C -5.89419000 4.40912300 -1.52446000 
    8722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8723 | 56> C -5.90947700 4.46193300 0.99949800 
    8724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8725 | 57> C -4.00789400 5.46482500 -0.27240000 
    8726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8727 | 58> C -7.95413800 -3.37105400 0.15258800 
    8728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8729 | 59> C -8.09302800 -4.14329100 1.48610200 
    8730 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8731 | 60> C -8.16178600 -4.34816800 -1.02887900 
    8732 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8733 | 61> C -9.06798200 -2.30852100 0.09733400 
    8734 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8735 | 62> P 3.04684700 -2.65826800 -0.78634600 
    8736 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8737 | 63> C 3.33071900 -3.62300600 0.76076000 
    8738 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8739 | 64> C 3.86809900 -4.91240500 0.69724300 
    8740 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8741 | 65> C 4.09252000 -5.63509900 1.87066900 
    8742 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8743 | 66> C 3.78173600 -5.07452700 3.10958300 
    8744 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8745 | 67> C 3.24373200 -3.78670200 3.17783700 
    8746 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8747 | 68> C 3.01853200 -3.06264000 2.00889200 
    8748 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8749 | 69> S 3.45847100 -3.68798600 -2.42240900 
    8750 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8751 | 70> H 3.80892100 4.21743600 0.39053100 
    8752 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8753 | 71> H -0.48484500 4.08660600 0.50139500 
    8754 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8755 | 72> H 5.87522000 2.27602400 -0.03652800 
    8756 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8757 | 73> H 5.93914100 -1.96351600 -0.81300900 
    8758 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8759 | 74> H 0.54129700 -3.99257600 -1.12671400 
    8760 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8761 | 75> H -1.80125600 -3.36276400 -0.95011000 
    8762 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8763 | 76> H 9.27972100 -0.83729900 0.56536700 
    8764 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8765 | 77> H 7.88399800 -0.48307600 1.60018100 
    8766 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8767 | 78> H 7.82589300 -1.83696900 0.46476200 
    8768 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8769 | 79> H 9.18155200 -0.37521800 -1.93824600 
    8770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8771 | 80> H 7.71890800 0.31038000 -2.67015200 
    8772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8773 | 81> H 7.72186200 -1.36041900 -2.09628500 
    8774 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8775 | 82> H 9.33514500 1.47328900 -0.30196900 
    8776 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8777 | 83> H 7.98436700 1.93352700 0.73751800 
    8778 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8779 | 84> H 7.92041800 2.25824000 -1.00675900 
    8780 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8781 | 85> H 3.55357700 6.06872500 1.65689200 
    8782 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8783 | 86> H 2.82598000 7.56460600 1.06681500 
    8784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8785 | 87> H 3.49562200 6.40640500 -0.08474400 
    8786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8787 | 88> H 1.38568300 5.57498800 2.94261700 
    8788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8789 | 89> H 0.76170700 7.12380300 2.34596700 
    8790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8791 | 90> H -0.17740200 5.64323100 2.12046100 
    8792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8793 | 91> H 1.24226800 6.39187500 -1.32353400 
    8794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8795 | 92> H 0.69299000 7.61130600 -0.15906300 
    8796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8797 | 93> H -0.26373300 6.15052400 -0.43026000 
    8798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8799 | 94> H -6.20817200 1.84066800 -0.19946400 
    8800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8801 | 95> H -2.31962400 3.66160200 -0.22504900 
    8802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8803 | 96> H -3.28500400 -3.78914500 0.12133900 
    8804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8805 | 97> H -5.54037700 -4.64957700 0.23480500 
    8806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8807 | 98> H -7.17072200 -0.68067300 -0.06543100 
    8808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8809 | 99> H -6.66543200 3.63372300 -1.55502300 
    8810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8811 |100> H -6.39886200 5.38118900 -1.55873300 
    8812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8813 |101> H -5.28599500 4.30970100 -2.42932600 
    8814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8815 |102> H -5.31303500 4.39720000 1.91536600 
    8816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8817 |103> H -6.68420900 3.69112700 1.05177100 
    8818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8819 |104> H -6.41126500 5.43602600 0.98848500 
    8820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8821 |105> H -3.37389500 5.46902200 0.62044900 
    8822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8823 |106> H -3.36039000 5.43069500 -1.15470800 
    8824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8825 |107> H -4.54644300 6.41758700 -0.29671100 
    8826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8827 |108> H -9.09080900 -4.58918900 1.56558600 
    8828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8829 |109> H -7.94978600 -3.47567200 2.34188100 
    8830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8831 |110> H -7.36165100 -4.95264000 1.56880400 
    8832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8833 |111> H -9.15405400 -4.80968600 -0.97247900 
    8834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8835 |112> H -8.08400100 -3.82537000 -1.98764700 
    8836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8837 |113> H -7.42023200 -5.15249800 -1.02683600 
    8838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8839 |114> H -10.04592100 -2.79636400 0.15904900 
    8840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8841 |115> H -9.00007200 -1.60179900 0.93100900 
    8842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8843 |116> H -9.04272600 -1.73948800 -0.83784000 
    8844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8845 |117> H 4.10203900 -5.33735500 -0.27421900 
    8846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8847 |118> H 4.50903000 -6.63656700 1.81428700 
    8848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8849 |119> H 3.95621500 -5.63840900 4.02143900 
    8850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8851 |120> H 2.99892500 -3.34763200 4.14052900 
    8852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8853 |121> H 2.59819800 -2.06290200 2.07133700 
    8854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8855 |122> * 
    8856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8857 |123> 
    8858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8859 |124> 
    8860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8861 |125> 
    8862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8863 the following data has been read: error, multiplicity, opt_steps, 
    8864 scf_energy, n_alpha, n_beta 
    8865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8866 an error occured while reading the ORCA output file 
    8867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8868 last line read: 
    8869 \-------------------------------------------------------------------------------- 
    8870  
    8871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8872 the following data has been read: error, multiplicity, opt_steps, 
    8873 scf_energy, n_alpha, n_beta 
    8874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8875 INPUT FILE 
    8876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8877  
    8878 ================================================================================ 
    8879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8880 NAME = hxf.inp 
    8881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8882 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    8883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8884 | 2> %maxcore 230000 
    8885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8886 | 3> %pal nprocs 24 end 
    8887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8888 | 4> %basis 
    8889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8890 | 5> end 
    8891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8892 | 6> %tddft 
    8893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8894 | 7> nroots=5 
    8895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8896 | 8> TDA false 
    8897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8898 | 9> dosoc true 
    8899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8900 | 10> printlevel 3 
    8901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8902 | 11> end 
    8903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8904 | 12> * xyz 0 1 
    8905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8906 | 13> C 1.64409500 4.31967000 0.47598700 
    8907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8908 | 14> C 2.88006300 3.66435400 0.31572700 
    8909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8910 | 15> C 2.91705300 2.29386800 0.06506300 
    8911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8912 | 16> C 1.69069100 1.60259600 -0.02634400 
    8913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8914 | 17> C 0.42531800 2.18581300 0.08936900 
    8915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8916 | 18> C 0.45737000 3.57015100 0.36026900 
    8917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8918 | 19> C 3.96753200 1.30283700 -0.14268100 
    8919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8920 | 20> C 3.30955600 0.06783600 -0.33624500 
    8921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8922 | 21> N 1.93184300 0.25723600 -0.26083200 
    8923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8924 | 22> C 5.36247800 1.33320100 -0.18527700 
    8925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8926 | 23> C 6.09374300 0.15731200 -0.42307300 
    8927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8928 | 24> C 5.39015300 -1.04960500 -0.61101800 
    8929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8930 | 25> C 3.99388300 -1.12086700 -0.56238500 
    8931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8932 | 26> C 0.95279800 -0.71432400 -0.39652900 
    8933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8934 | 27> C 1.32317300 -2.05141500 -0.64944600 
    8935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8936 | 28> C 0.28775000 -2.97355000 -0.84934100 
    8937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8938 | 29> C -1.04713500 -2.62353800 -0.73129800 
    8939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8940 | 30> C -1.40323200 -1.30278400 -0.40318500 
    8941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8942 | 31> C -0.40535300 -0.29009800 -0.28388400 
    8943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8944 | 32> C 1.55478200 5.83184700 0.77225400 
    8945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8946 | 33> C 7.63429500 0.14147500 -0.48630500 
    8947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8948 | 34> C 8.18484100 -0.81274900 0.60032900 
    8949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8950 | 35> C 8.08751900 -0.35258800 -1.88084900 
    8951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8952 | 36> C 8.24369400 1.53634100 -0.24954900 
    8953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8954 | 37> C 2.94211500 6.49684300 0.85572200 
    8955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8956 | 38> C 0.83672700 6.05313300 2.12483300 
    8957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8958 | 39> C 0.75745200 6.53455000 -0.35236100 
    8959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8960 | 40> B -0.76703000 1.20971400 -0.10601300 
    8961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8962 | 41> N -2.73864100 -0.93134000 -0.22992400 
    8963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8964 | 42> C -3.91673100 -1.72137200 -0.14115800 
    8965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8966 | 43> C -5.03918500 -0.85873000 -0.14440200 
    8967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8968 | 44> C -4.53452700 0.50156700 -0.18992200 
    8969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8970 | 45> C -3.12777300 0.40937000 -0.20496000 
    8971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8972 | 46> C -5.12531800 1.75829900 -0.20162400 
    8973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8974 | 47> C -4.32773200 2.92206900 -0.22179400 
    8975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8976 | 48> C -2.93472700 2.77288000 -0.20487900 
    8977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8978 | 49> C -2.27686400 1.51994600 -0.18055300 
    8979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8980 | 50> C -4.10754500 -3.09581600 0.02148300 
    8981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8982 | 51> C -5.41155700 -3.57900500 0.11093100 
    8983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8984 | 52> C -6.54907000 -2.74784700 0.05980000 
    8985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8986 | 53> C -6.33569700 -1.37145000 -0.05627500 
    8987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8988 | 54> C -5.01719300 4.30085100 -0.25431400 
    8989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8990 | 55> C -5.89419000 4.40912300 -1.52446000 
    8991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8992 | 56> C -5.90947700 4.46193300 0.99949800 
    8993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8994 | 57> C -4.00789400 5.46482500 -0.27240000 
    8995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8996 | 58> C -7.95413800 -3.37105400 0.15258800 
    8997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    8998 | 59> C -8.09302800 -4.14329100 1.48610200 
    8999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9000 | 60> C -8.16178600 -4.34816800 -1.02887900 
    9001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9002 | 61> C -9.06798200 -2.30852100 0.09733400 
    9003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9004 | 62> P 3.04684700 -2.65826800 -0.78634600 
    9005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9006 | 63> C 3.33071900 -3.62300600 0.76076000 
    9007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9008 | 64> C 3.86809900 -4.91240500 0.69724300 
    9009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9010 | 65> C 4.09252000 -5.63509900 1.87066900 
    9011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9012 | 66> C 3.78173600 -5.07452700 3.10958300 
    9013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9014 | 67> C 3.24373200 -3.78670200 3.17783700 
    9015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9016 | 68> C 3.01853200 -3.06264000 2.00889200 
    9017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9018 | 69> S 3.45847100 -3.68798600 -2.42240900 
    9019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9020 | 70> H 3.80892100 4.21743600 0.39053100 
    9021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9022 | 71> H -0.48484500 4.08660600 0.50139500 
    9023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9024 | 72> H 5.87522000 2.27602400 -0.03652800 
    9025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9026 | 73> H 5.93914100 -1.96351600 -0.81300900 
    9027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9028 | 74> H 0.54129700 -3.99257600 -1.12671400 
    9029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9030 | 75> H -1.80125600 -3.36276400 -0.95011000 
    9031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9032 | 76> H 9.27972100 -0.83729900 0.56536700 
    9033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9034 | 77> H 7.88399800 -0.48307600 1.60018100 
    9035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9036 | 78> H 7.82589300 -1.83696900 0.46476200 
    9037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9038 | 79> H 9.18155200 -0.37521800 -1.93824600 
    9039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9040 | 80> H 7.71890800 0.31038000 -2.67015200 
    9041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9042 | 81> H 7.72186200 -1.36041900 -2.09628500 
    9043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9044 | 82> H 9.33514500 1.47328900 -0.30196900 
    9045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9046 | 83> H 7.98436700 1.93352700 0.73751800 
    9047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9048 | 84> H 7.92041800 2.25824000 -1.00675900 
    9049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9050 | 85> H 3.55357700 6.06872500 1.65689200 
    9051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9052 | 86> H 2.82598000 7.56460600 1.06681500 
    9053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9054 | 87> H 3.49562200 6.40640500 -0.08474400 
    9055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9056 | 88> H 1.38568300 5.57498800 2.94261700 
    9057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9058 | 89> H 0.76170700 7.12380300 2.34596700 
    9059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9060 | 90> H -0.17740200 5.64323100 2.12046100 
    9061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9062 | 91> H 1.24226800 6.39187500 -1.32353400 
    9063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9064 | 92> H 0.69299000 7.61130600 -0.15906300 
    9065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9066 | 93> H -0.26373300 6.15052400 -0.43026000 
    9067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9068 | 94> H -6.20817200 1.84066800 -0.19946400 
    9069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9070 | 95> H -2.31962400 3.66160200 -0.22504900 
    9071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9072 | 96> H -3.28500400 -3.78914500 0.12133900 
    9073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9074 | 97> H -5.54037700 -4.64957700 0.23480500 
    9075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9076 | 98> H -7.17072200 -0.68067300 -0.06543100 
    9077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9078 | 99> H -6.66543200 3.63372300 -1.55502300 
    9079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9080 |100> H -6.39886200 5.38118900 -1.55873300 
    9081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9082 |101> H -5.28599500 4.30970100 -2.42932600 
    9083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9084 |102> H -5.31303500 4.39720000 1.91536600 
    9085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9086 |103> H -6.68420900 3.69112700 1.05177100 
    9087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9088 |104> H -6.41126500 5.43602600 0.98848500 
    9089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9090 |105> H -3.37389500 5.46902200 0.62044900 
    9091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9092 |106> H -3.36039000 5.43069500 -1.15470800 
    9093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9094 |107> H -4.54644300 6.41758700 -0.29671100 
    9095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9096 |108> H -9.09080900 -4.58918900 1.56558600 
    9097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9098 |109> H -7.94978600 -3.47567200 2.34188100 
    9099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9100 |110> H -7.36165100 -4.95264000 1.56880400 
    9101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9102 |111> H -9.15405400 -4.80968600 -0.97247900 
    9103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9104 |112> H -8.08400100 -3.82537000 -1.98764700 
    9105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9106 |113> H -7.42023200 -5.15249800 -1.02683600 
    9107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9108 |114> H -10.04592100 -2.79636400 0.15904900 
    9109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9110 |115> H -9.00007200 -1.60179900 0.93100900 
    9111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9112 |116> H -9.04272600 -1.73948800 -0.83784000 
    9113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9114 |117> H 4.10203900 -5.33735500 -0.27421900 
    9115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9116 |118> H 4.50903000 -6.63656700 1.81428700 
    9117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9118 |119> H 3.95621500 -5.63840900 4.02143900 
    9119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9120 |120> H 2.99892500 -3.34763200 4.14052900 
    9121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9122 |121> H 2.59819800 -2.06290200 2.07133700 
    9123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9124 |122> * 
    9125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9126 |123> 
    9127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9128 |124> 
    9129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9130 |125> 
    9131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9132 the following data has been read: error, multiplicity, opt_steps, 
    9133 scf_energy, n_alpha, n_beta 
    9134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9135 an error occured while reading the ORCA output file 
    9136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9137 last line read: 
    9138 \-------------------------------------------------------------------------------- 
    9139  
    9140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9141 the following data has been read: error, multiplicity, opt_steps 
    9142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9143 INPUT FILE 
    9144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9145  
    9146 ================================================================================ 
    9147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9148 NAME = hxf.inp 
    9149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9150 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    9151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9152 | 2> %maxcore 145000 
    9153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9154 | 3> %pal nprocs 12 end 
    9155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9156 | 4> %basis 
    9157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9158 | 5> end 
    9159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9160 | 6> %tddft 
    9161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9162 | 7> nroots=5 
    9163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9164 | 8> TDA false 
    9165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9166 | 9> dosoc true 
    9167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9168 | 10> printlevel 3 
    9169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9170 | 11> end 
    9171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9172 | 12> * xyz 0 1 
    9173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9174 | 13> C 1.35058200 4.52952000 0.37951100 
    9175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9176 | 14> C 2.60768600 3.91637200 0.21603000 
    9177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9178 | 15> C 2.69445100 2.53509200 0.05234800 
    9179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9180 | 16> C 1.49552000 1.78990100 0.05845800 
    9181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9182 | 17> C 0.20893200 2.32969400 0.15529000 
    9183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9184 | 18> C 0.19283900 3.72876800 0.33881700 
    9185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9186 | 19> C 3.77711900 1.57736500 -0.15307500 
    9187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9188 | 20> C 3.16650900 0.30688700 -0.22195000 
    9189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9190 | 21> N 1.78587100 0.44217000 -0.08916600 
    9191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9192 | 22> C 5.16317900 1.66030500 -0.30881400 
    9193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9194 | 23> C 5.92605300 0.50432800 -0.54671600 
    9195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9196 | 24> C 5.26829700 -0.74234000 -0.59972800 
    9197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9198 | 25> C 3.88894000 -0.86453300 -0.41529200 
    9199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9200 | 26> C 0.84058700 -0.56468300 -0.21658400 
    9201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9202 | 27> C 1.26203700 -1.89375100 -0.42602600 
    9203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9204 | 28> C 0.27414000 -2.84527300 -0.70284200 
    9205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9206 | 29> C -1.07555500 -2.53595500 -0.65248700 
    9207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9208 | 30> C -1.48870400 -1.23193300 -0.32268500 
    9209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9210 | 31> C -0.53224600 -0.18378200 -0.16432600 
    9211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9212 | 32> C 1.20651700 6.05098300 0.59578300 
    9213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9214 | 33> C 7.45296400 0.55164500 -0.75451700 
    9215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9216 | 34> C 8.14821800 -0.29776100 0.33596300 
    9217 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9218 | 35> C 7.79880600 -0.02093500 -2.14970700 
    9219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9220 | 36> C 8.01129000 1.98488900 -0.67362500 
    9221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9222 | 37> C 2.56706600 6.77404500 0.60059000 
    9223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9224 | 38> C 0.52084100 6.31484800 1.95748400 
    9225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9226 | 39> C 0.34752300 6.66026800 -0.53770300 
    9227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9228 | 40> B -0.94897700 1.30499100 -0.01268400 
    9229 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9230 | 41> N -2.84099100 -0.90790200 -0.19483600 
    9231 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9232 | 42> C -3.99175100 -1.74061100 -0.15034800 
    9233 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9234 | 43> C -5.14378500 -0.91886600 -0.17912600 
    9235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9236 | 44> C -4.68732800 0.45889600 -0.19372700 
    9237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9238 | 45> C -3.27798900 0.41806600 -0.16878400 
    9239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9240 | 46> C -5.32404800 1.69274600 -0.20835800 
    9241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9242 | 47> C -4.56957300 2.88485600 -0.19252500 
    9243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9244 | 48> C -3.17299400 2.78663000 -0.14105200 
    9245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9246 | 49> C -2.46869300 1.55903100 -0.11372000 
    9247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9248 | 50> C -4.13731800 -3.12293300 -0.00900900 
    9249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9250 | 51> C -5.42516300 -3.65363500 0.03195300 
    9251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9252 | 52> C -6.58998900 -2.86335300 -0.04822100 
    9253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9254 | 53> C -6.42313800 -1.47874600 -0.14013400 
    9255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9256 | 54> C -5.30800800 4.23810900 -0.22491600 
    9257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9258 | 55> C -6.15834800 4.33143500 -1.51422800 
    9259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9260 | 56> C -6.23509000 4.34937400 1.00894700 
    9261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9262 | 57> C -4.34157100 5.43775700 -0.20425100 
    9263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9264 | 58> C -7.97356700 -3.53847700 -0.01464400 
    9265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9266 | 59> C -8.13187400 -4.33553200 1.30195700 
    9267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9268 | 60> C -8.10121500 -4.50473700 -1.21631900 
    9269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9270 | 61> C -9.12306900 -2.51640000 -0.09629100 
    9271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9272 | 62> P 3.00377400 -2.44864300 -0.35025700 
    9273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9274 | 63> C 3.22864900 -3.03537700 1.38772100 
    9275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9276 | 64> C 3.71732900 -4.32289500 1.62943600 
    9277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9278 | 65> C 3.88272100 -4.77262600 2.94044100 
    9279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9280 | 66> C 3.56205300 -3.93991400 4.01275600 
    9281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9282 | 67> C 3.07351300 -2.65252100 3.77514000 
    9283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9284 | 68> C 2.90621400 -2.20005600 2.46776500 
    9285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9286 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    9287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9288 | 70> H 3.51363500 4.51113500 0.21836800 
    9289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9290 | 71> H -0.76511600 4.21923900 0.46392400 
    9291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9292 | 72> H 5.64327200 2.63044100 -0.25940600 
    9293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9294 | 73> H 5.83006700 -1.64968200 -0.79983000 
    9295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9296 | 74> H 0.58938100 -3.84728200 -0.98153400 
    9297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9298 | 75> H -1.79521600 -3.29277500 -0.92205700 
    9299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9300 | 76> H 9.23492300 -0.27943700 0.19690400 
    9301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9302 | 77> H 7.92707900 0.09032400 1.33569200 
    9303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9304 | 78> H 7.82694600 -1.34266500 0.30509100 
    9305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9306 | 79> H 8.88244700 -0.00005200 -2.31116800 
    9307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9308 | 80> H 7.32556700 0.56756900 -2.94233900 
    9309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9310 | 81> H 7.46617900 -1.05665300 -2.26107700 
    9311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9312 | 82> H 9.09450300 1.96470400 -0.82855200 
    9313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9314 | 83> H 7.82798800 2.44128000 0.30484200 
    9315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9316 | 84> H 7.58144600 2.63486700 -1.44293200 
    9317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9318 | 85> H 3.21872700 6.41368600 1.40342200 
    9319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9320 | 86> H 2.41353800 7.84620000 0.75903000 
    9321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9322 | 87> H 3.09605500 6.65564900 -0.35084100 
    9323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9324 | 88> H 1.11418700 5.90315100 2.78039400 
    9325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9326 | 89> H 0.40735700 7.39175700 2.12532600 
    9327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9328 | 90> H -0.47458700 5.86399700 2.00729400 
    9329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9330 | 91> H 0.81221700 6.49264600 -1.51473900 
    9331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9332 | 92> H 0.23746000 7.74110000 -0.39424300 
    9333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9334 | 93> H -0.65638300 6.22683900 -0.56804900 
    9335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9336 | 94> H -6.40889500 1.73494900 -0.23535300 
    9337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9338 | 95> H -2.59309500 3.69859700 -0.13318200 
    9339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9340 | 96> H -3.29359200 -3.78717000 0.10968800 
    9341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9342 | 97> H -5.51871700 -4.72970000 0.13894100 
    9343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9344 | 98> H -7.28184000 -0.81820100 -0.16932400 
    9345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9346 | 99> H -6.90058700 3.52975300 -1.57222500 
    9347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9348 |100> H -6.69672300 5.28523300 -1.54881500 
    9349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9350 |101> H -5.52625000 4.26523100 -2.40564700 
    9351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9352 |102> H -5.65820700 4.29597600 1.93795400 
    9353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9354 |103> H -6.97973000 3.54830000 1.03293700 
    9355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9356 |104> H -6.77425900 5.30328500 0.99736500 
    9357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9358 |105> H -3.72896100 5.45211600 0.70328000 
    9359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9360 |106> H -3.67298300 5.43806500 -1.07143600 
    9361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9362 |107> H -4.91319800 6.37097400 -0.22943200 
    9363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9364 |108> H -9.11455200 -4.81896600 1.33842100 
    9365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9366 |109> H -8.04483800 -3.67640000 2.17176100 
    9367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9368 |110> H -7.37428900 -5.11859200 1.40008600 
    9369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9370 |111> H -9.07644200 -5.00429400 -1.20303300 
    9371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9372 |112> H -8.00853300 -3.96496700 -2.16432200 
    9373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9374 |113> H -7.32964800 -5.27989100 -1.19745400 
    9375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9376 |114> H -10.08398300 -3.04029400 -0.07718600 
    9377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9378 |115> H -9.11109300 -1.82050700 0.74904100 
    9379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9380 |116> H -9.08475200 -1.93288000 -1.02203000 
    9381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9382 |117> H 3.95930500 -4.95503300 0.77946000 
    9383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9384 |118> H 4.26217700 -5.77400800 3.12172200 
    9385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9386 |119> H 3.69117200 -4.29107500 5.03253300 
    9387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9388 |120> H 2.82239700 -2.00182000 4.60765400 
    9389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9390 |121> H 2.52441400 -1.19838800 2.29470900 
    9391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9392 |122> * 
    9393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9394 |123> 
    9395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9396 |124> 
    9397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9398 |125> 
    9399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9400 the following data has been read: error, multiplicity, opt_steps 
    9401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9402 an error occured while reading the ORCA output file 
    9403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9404 last line read: 
    9405 \-------------------------------------------------------------------------------- 
    9406  
    9407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9408 the following data has been read: error, multiplicity, opt_steps, 
    9409 scf_energy, n_alpha, n_beta 
    9410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9411 INPUT FILE 
    9412 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9413  
    9414 ================================================================================ 
    9415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9416 NAME = hxf.inp 
    9417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9418 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    9419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9420 | 2> %maxcore 230000 
    9421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9422 | 3> %pal nprocs 24 end 
    9423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9424 | 4> %basis 
    9425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9426 | 5> end 
    9427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9428 | 6> %tddft 
    9429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9430 | 7> nroots=5 
    9431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9432 | 8> TDA false 
    9433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9434 | 9> dosoc true 
    9435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9436 | 10> printlevel 3 
    9437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9438 | 11> end 
    9439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9440 | 12> * xyz 0 1 
    9441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9442 | 13> C 1.64409500 4.31967000 0.47598700 
    9443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9444 | 14> C 2.88006300 3.66435400 0.31572700 
    9445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9446 | 15> C 2.91705300 2.29386800 0.06506300 
    9447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9448 | 16> C 1.69069100 1.60259600 -0.02634400 
    9449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9450 | 17> C 0.42531800 2.18581300 0.08936900 
    9451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9452 | 18> C 0.45737000 3.57015100 0.36026900 
    9453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9454 | 19> C 3.96753200 1.30283700 -0.14268100 
    9455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9456 | 20> C 3.30955600 0.06783600 -0.33624500 
    9457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9458 | 21> N 1.93184300 0.25723600 -0.26083200 
    9459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9460 | 22> C 5.36247800 1.33320100 -0.18527700 
    9461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9462 | 23> C 6.09374300 0.15731200 -0.42307300 
    9463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9464 | 24> C 5.39015300 -1.04960500 -0.61101800 
    9465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9466 | 25> C 3.99388300 -1.12086700 -0.56238500 
    9467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9468 | 26> C 0.95279800 -0.71432400 -0.39652900 
    9469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9470 | 27> C 1.32317300 -2.05141500 -0.64944600 
    9471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9472 | 28> C 0.28775000 -2.97355000 -0.84934100 
    9473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9474 | 29> C -1.04713500 -2.62353800 -0.73129800 
    9475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9476 | 30> C -1.40323200 -1.30278400 -0.40318500 
    9477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9478 | 31> C -0.40535300 -0.29009800 -0.28388400 
    9479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9480 | 32> C 1.55478200 5.83184700 0.77225400 
    9481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9482 | 33> C 7.63429500 0.14147500 -0.48630500 
    9483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9484 | 34> C 8.18484100 -0.81274900 0.60032900 
    9485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9486 | 35> C 8.08751900 -0.35258800 -1.88084900 
    9487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9488 | 36> C 8.24369400 1.53634100 -0.24954900 
    9489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9490 | 37> C 2.94211500 6.49684300 0.85572200 
    9491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9492 | 38> C 0.83672700 6.05313300 2.12483300 
    9493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9494 | 39> C 0.75745200 6.53455000 -0.35236100 
    9495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9496 | 40> B -0.76703000 1.20971400 -0.10601300 
    9497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9498 | 41> N -2.73864100 -0.93134000 -0.22992400 
    9499 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9500 | 42> C -3.91673100 -1.72137200 -0.14115800 
    9501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9502 | 43> C -5.03918500 -0.85873000 -0.14440200 
    9503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9504 | 44> C -4.53452700 0.50156700 -0.18992200 
    9505 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9506 | 45> C -3.12777300 0.40937000 -0.20496000 
    9507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9508 | 46> C -5.12531800 1.75829900 -0.20162400 
    9509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9510 | 47> C -4.32773200 2.92206900 -0.22179400 
    9511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9512 | 48> C -2.93472700 2.77288000 -0.20487900 
    9513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9514 | 49> C -2.27686400 1.51994600 -0.18055300 
    9515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9516 | 50> C -4.10754500 -3.09581600 0.02148300 
    9517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9518 | 51> C -5.41155700 -3.57900500 0.11093100 
    9519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9520 | 52> C -6.54907000 -2.74784700 0.05980000 
    9521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9522 | 53> C -6.33569700 -1.37145000 -0.05627500 
    9523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9524 | 54> C -5.01719300 4.30085100 -0.25431400 
    9525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9526 | 55> C -5.89419000 4.40912300 -1.52446000 
    9527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9528 | 56> C -5.90947700 4.46193300 0.99949800 
    9529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9530 | 57> C -4.00789400 5.46482500 -0.27240000 
    9531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9532 | 58> C -7.95413800 -3.37105400 0.15258800 
    9533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9534 | 59> C -8.09302800 -4.14329100 1.48610200 
    9535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9536 | 60> C -8.16178600 -4.34816800 -1.02887900 
    9537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9538 | 61> C -9.06798200 -2.30852100 0.09733400 
    9539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9540 | 62> P 3.04684700 -2.65826800 -0.78634600 
    9541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9542 | 63> C 3.33071900 -3.62300600 0.76076000 
    9543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9544 | 64> C 3.86809900 -4.91240500 0.69724300 
    9545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9546 | 65> C 4.09252000 -5.63509900 1.87066900 
    9547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9548 | 66> C 3.78173600 -5.07452700 3.10958300 
    9549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9550 | 67> C 3.24373200 -3.78670200 3.17783700 
    9551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9552 | 68> C 3.01853200 -3.06264000 2.00889200 
    9553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9554 | 69> S 3.45847100 -3.68798600 -2.42240900 
    9555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9556 | 70> H 3.80892100 4.21743600 0.39053100 
    9557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9558 | 71> H -0.48484500 4.08660600 0.50139500 
    9559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9560 | 72> H 5.87522000 2.27602400 -0.03652800 
    9561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9562 | 73> H 5.93914100 -1.96351600 -0.81300900 
    9563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9564 | 74> H 0.54129700 -3.99257600 -1.12671400 
    9565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9566 | 75> H -1.80125600 -3.36276400 -0.95011000 
    9567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9568 | 76> H 9.27972100 -0.83729900 0.56536700 
    9569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9570 | 77> H 7.88399800 -0.48307600 1.60018100 
    9571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9572 | 78> H 7.82589300 -1.83696900 0.46476200 
    9573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9574 | 79> H 9.18155200 -0.37521800 -1.93824600 
    9575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9576 | 80> H 7.71890800 0.31038000 -2.67015200 
    9577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9578 | 81> H 7.72186200 -1.36041900 -2.09628500 
    9579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9580 | 82> H 9.33514500 1.47328900 -0.30196900 
    9581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9582 | 83> H 7.98436700 1.93352700 0.73751800 
    9583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9584 | 84> H 7.92041800 2.25824000 -1.00675900 
    9585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9586 | 85> H 3.55357700 6.06872500 1.65689200 
    9587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9588 | 86> H 2.82598000 7.56460600 1.06681500 
    9589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9590 | 87> H 3.49562200 6.40640500 -0.08474400 
    9591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9592 | 88> H 1.38568300 5.57498800 2.94261700 
    9593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9594 | 89> H 0.76170700 7.12380300 2.34596700 
    9595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9596 | 90> H -0.17740200 5.64323100 2.12046100 
    9597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9598 | 91> H 1.24226800 6.39187500 -1.32353400 
    9599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9600 | 92> H 0.69299000 7.61130600 -0.15906300 
    9601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9602 | 93> H -0.26373300 6.15052400 -0.43026000 
    9603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9604 | 94> H -6.20817200 1.84066800 -0.19946400 
    9605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9606 | 95> H -2.31962400 3.66160200 -0.22504900 
    9607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9608 | 96> H -3.28500400 -3.78914500 0.12133900 
    9609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9610 | 97> H -5.54037700 -4.64957700 0.23480500 
    9611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9612 | 98> H -7.17072200 -0.68067300 -0.06543100 
    9613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9614 | 99> H -6.66543200 3.63372300 -1.55502300 
    9615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9616 |100> H -6.39886200 5.38118900 -1.55873300 
    9617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9618 |101> H -5.28599500 4.30970100 -2.42932600 
    9619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9620 |102> H -5.31303500 4.39720000 1.91536600 
    9621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9622 |103> H -6.68420900 3.69112700 1.05177100 
    9623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9624 |104> H -6.41126500 5.43602600 0.98848500 
    9625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9626 |105> H -3.37389500 5.46902200 0.62044900 
    9627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9628 |106> H -3.36039000 5.43069500 -1.15470800 
    9629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9630 |107> H -4.54644300 6.41758700 -0.29671100 
    9631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9632 |108> H -9.09080900 -4.58918900 1.56558600 
    9633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9634 |109> H -7.94978600 -3.47567200 2.34188100 
    9635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9636 |110> H -7.36165100 -4.95264000 1.56880400 
    9637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9638 |111> H -9.15405400 -4.80968600 -0.97247900 
    9639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9640 |112> H -8.08400100 -3.82537000 -1.98764700 
    9641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9642 |113> H -7.42023200 -5.15249800 -1.02683600 
    9643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9644 |114> H -10.04592100 -2.79636400 0.15904900 
    9645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9646 |115> H -9.00007200 -1.60179900 0.93100900 
    9647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9648 |116> H -9.04272600 -1.73948800 -0.83784000 
    9649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9650 |117> H 4.10203900 -5.33735500 -0.27421900 
    9651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9652 |118> H 4.50903000 -6.63656700 1.81428700 
    9653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9654 |119> H 3.95621500 -5.63840900 4.02143900 
    9655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9656 |120> H 2.99892500 -3.34763200 4.14052900 
    9657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9658 |121> H 2.59819800 -2.06290200 2.07133700 
    9659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9660 |122> * 
    9661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9662 |123> 
    9663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9664 |124> 
    9665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9666 |125> 
    9667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9668 the following data has been read: error, multiplicity, opt_steps, 
    9669 scf_energy, n_alpha, n_beta 
    9670 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    9671 error while parsing Q-Chem output 
    9672 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    9673 last line read: * O R C A * 
    9674  
    9675 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    9676 the following data has been read: error, multiplicity, opt_steps, 
    9677 scf_energy, n_alpha, n_beta 
    9678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9679 an error occured while reading the ORCA output file 
    9680  
    9681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9682 an error occured while reading the ORCA output file 
    9683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9684 last line read: 
    9685 \-------------------------------------------------------------------------------- 
    9686  
    9687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9688 the following data has been read: error, multiplicity, opt_steps, 
    9689 scf_energy, n_alpha, n_beta 
    9690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9691 INPUT FILE 
    9692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9693  
    9694 ================================================================================ 
    9695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9696 NAME = hxf.inp 
    9697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9698 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    9699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9700 | 2> %maxcore 230000 
    9701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9702 | 3> %pal nprocs 24 end 
    9703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9704 | 4> %basis 
    9705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9706 | 5> end 
    9707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9708 | 6> %tddft 
    9709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9710 | 7> nroots=5 
    9711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9712 | 8> TDA false 
    9713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9714 | 9> dosoc true 
    9715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9716 | 10> printlevel 3 
    9717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9718 | 11> end 
    9719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9720 | 12> * xyz 0 1 
    9721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9722 | 13> C 1.64409500 4.31967000 0.47598700 
    9723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9724 | 14> C 2.88006300 3.66435400 0.31572700 
    9725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9726 | 15> C 2.91705300 2.29386800 0.06506300 
    9727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9728 | 16> C 1.69069100 1.60259600 -0.02634400 
    9729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9730 | 17> C 0.42531800 2.18581300 0.08936900 
    9731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9732 | 18> C 0.45737000 3.57015100 0.36026900 
    9733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9734 | 19> C 3.96753200 1.30283700 -0.14268100 
    9735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9736 | 20> C 3.30955600 0.06783600 -0.33624500 
    9737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9738 | 21> N 1.93184300 0.25723600 -0.26083200 
    9739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9740 | 22> C 5.36247800 1.33320100 -0.18527700 
    9741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9742 | 23> C 6.09374300 0.15731200 -0.42307300 
    9743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9744 | 24> C 5.39015300 -1.04960500 -0.61101800 
    9745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9746 | 25> C 3.99388300 -1.12086700 -0.56238500 
    9747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9748 | 26> C 0.95279800 -0.71432400 -0.39652900 
    9749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9750 | 27> C 1.32317300 -2.05141500 -0.64944600 
    9751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9752 | 28> C 0.28775000 -2.97355000 -0.84934100 
    9753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9754 | 29> C -1.04713500 -2.62353800 -0.73129800 
    9755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9756 | 30> C -1.40323200 -1.30278400 -0.40318500 
    9757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9758 | 31> C -0.40535300 -0.29009800 -0.28388400 
    9759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9760 | 32> C 1.55478200 5.83184700 0.77225400 
    9761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9762 | 33> C 7.63429500 0.14147500 -0.48630500 
    9763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9764 | 34> C 8.18484100 -0.81274900 0.60032900 
    9765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9766 | 35> C 8.08751900 -0.35258800 -1.88084900 
    9767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9768 | 36> C 8.24369400 1.53634100 -0.24954900 
    9769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9770 | 37> C 2.94211500 6.49684300 0.85572200 
    9771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9772 | 38> C 0.83672700 6.05313300 2.12483300 
    9773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9774 | 39> C 0.75745200 6.53455000 -0.35236100 
    9775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9776 | 40> B -0.76703000 1.20971400 -0.10601300 
    9777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9778 | 41> N -2.73864100 -0.93134000 -0.22992400 
    9779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9780 | 42> C -3.91673100 -1.72137200 -0.14115800 
    9781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9782 | 43> C -5.03918500 -0.85873000 -0.14440200 
    9783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9784 | 44> C -4.53452700 0.50156700 -0.18992200 
    9785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9786 | 45> C -3.12777300 0.40937000 -0.20496000 
    9787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9788 | 46> C -5.12531800 1.75829900 -0.20162400 
    9789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9790 | 47> C -4.32773200 2.92206900 -0.22179400 
    9791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9792 | 48> C -2.93472700 2.77288000 -0.20487900 
    9793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9794 | 49> C -2.27686400 1.51994600 -0.18055300 
    9795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9796 | 50> C -4.10754500 -3.09581600 0.02148300 
    9797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9798 | 51> C -5.41155700 -3.57900500 0.11093100 
    9799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9800 | 52> C -6.54907000 -2.74784700 0.05980000 
    9801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9802 | 53> C -6.33569700 -1.37145000 -0.05627500 
    9803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9804 | 54> C -5.01719300 4.30085100 -0.25431400 
    9805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9806 | 55> C -5.89419000 4.40912300 -1.52446000 
    9807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9808 | 56> C -5.90947700 4.46193300 0.99949800 
    9809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9810 | 57> C -4.00789400 5.46482500 -0.27240000 
    9811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9812 | 58> C -7.95413800 -3.37105400 0.15258800 
    9813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9814 | 59> C -8.09302800 -4.14329100 1.48610200 
    9815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9816 | 60> C -8.16178600 -4.34816800 -1.02887900 
    9817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9818 | 61> C -9.06798200 -2.30852100 0.09733400 
    9819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9820 | 62> P 3.04684700 -2.65826800 -0.78634600 
    9821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9822 | 63> C 3.33071900 -3.62300600 0.76076000 
    9823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9824 | 64> C 3.86809900 -4.91240500 0.69724300 
    9825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9826 | 65> C 4.09252000 -5.63509900 1.87066900 
    9827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9828 | 66> C 3.78173600 -5.07452700 3.10958300 
    9829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9830 | 67> C 3.24373200 -3.78670200 3.17783700 
    9831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9832 | 68> C 3.01853200 -3.06264000 2.00889200 
    9833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9834 | 69> S 3.45847100 -3.68798600 -2.42240900 
    9835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9836 | 70> H 3.80892100 4.21743600 0.39053100 
    9837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9838 | 71> H -0.48484500 4.08660600 0.50139500 
    9839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9840 | 72> H 5.87522000 2.27602400 -0.03652800 
    9841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9842 | 73> H 5.93914100 -1.96351600 -0.81300900 
    9843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9844 | 74> H 0.54129700 -3.99257600 -1.12671400 
    9845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9846 | 75> H -1.80125600 -3.36276400 -0.95011000 
    9847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9848 | 76> H 9.27972100 -0.83729900 0.56536700 
    9849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9850 | 77> H 7.88399800 -0.48307600 1.60018100 
    9851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9852 | 78> H 7.82589300 -1.83696900 0.46476200 
    9853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9854 | 79> H 9.18155200 -0.37521800 -1.93824600 
    9855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9856 | 80> H 7.71890800 0.31038000 -2.67015200 
    9857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9858 | 81> H 7.72186200 -1.36041900 -2.09628500 
    9859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9860 | 82> H 9.33514500 1.47328900 -0.30196900 
    9861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9862 | 83> H 7.98436700 1.93352700 0.73751800 
    9863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9864 | 84> H 7.92041800 2.25824000 -1.00675900 
    9865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9866 | 85> H 3.55357700 6.06872500 1.65689200 
    9867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9868 | 86> H 2.82598000 7.56460600 1.06681500 
    9869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9870 | 87> H 3.49562200 6.40640500 -0.08474400 
    9871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9872 | 88> H 1.38568300 5.57498800 2.94261700 
    9873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9874 | 89> H 0.76170700 7.12380300 2.34596700 
    9875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9876 | 90> H -0.17740200 5.64323100 2.12046100 
    9877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9878 | 91> H 1.24226800 6.39187500 -1.32353400 
    9879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9880 | 92> H 0.69299000 7.61130600 -0.15906300 
    9881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9882 | 93> H -0.26373300 6.15052400 -0.43026000 
    9883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9884 | 94> H -6.20817200 1.84066800 -0.19946400 
    9885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9886 | 95> H -2.31962400 3.66160200 -0.22504900 
    9887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9888 | 96> H -3.28500400 -3.78914500 0.12133900 
    9889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9890 | 97> H -5.54037700 -4.64957700 0.23480500 
    9891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9892 | 98> H -7.17072200 -0.68067300 -0.06543100 
    9893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9894 | 99> H -6.66543200 3.63372300 -1.55502300 
    9895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9896 |100> H -6.39886200 5.38118900 -1.55873300 
    9897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9898 |101> H -5.28599500 4.30970100 -2.42932600 
    9899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9900 |102> H -5.31303500 4.39720000 1.91536600 
    9901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9902 |103> H -6.68420900 3.69112700 1.05177100 
    9903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9904 |104> H -6.41126500 5.43602600 0.98848500 
    9905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9906 |105> H -3.37389500 5.46902200 0.62044900 
    9907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9908 |106> H -3.36039000 5.43069500 -1.15470800 
    9909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9910 |107> H -4.54644300 6.41758700 -0.29671100 
    9911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9912 |108> H -9.09080900 -4.58918900 1.56558600 
    9913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9914 |109> H -7.94978600 -3.47567200 2.34188100 
    9915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9916 |110> H -7.36165100 -4.95264000 1.56880400 
    9917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9918 |111> H -9.15405400 -4.80968600 -0.97247900 
    9919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9920 |112> H -8.08400100 -3.82537000 -1.98764700 
    9921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9922 |113> H -7.42023200 -5.15249800 -1.02683600 
    9923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9924 |114> H -10.04592100 -2.79636400 0.15904900 
    9925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9926 |115> H -9.00007200 -1.60179900 0.93100900 
    9927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9928 |116> H -9.04272600 -1.73948800 -0.83784000 
    9929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9930 |117> H 4.10203900 -5.33735500 -0.27421900 
    9931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9932 |118> H 4.50903000 -6.63656700 1.81428700 
    9933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9934 |119> H 3.95621500 -5.63840900 4.02143900 
    9935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9936 |120> H 2.99892500 -3.34763200 4.14052900 
    9937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9938 |121> H 2.59819800 -2.06290200 2.07133700 
    9939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9940 |122> * 
    9941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9942 |123> 
    9943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9944 |124> 
    9945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9946 |125> 
    9947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9948 the following data has been read: error, multiplicity, opt_steps, 
    9949 scf_energy, n_alpha, n_beta 
    9950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9951 an error occured while reading the ORCA output file 
    9952 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9953 last line read: 
    9954 \-------------------------------------------------------------------------------- 
    9955  
    9956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9957 the following data has been read: error, multiplicity, opt_steps, 
    9958 scf_energy, n_alpha, n_beta 
    9959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9960 INPUT FILE 
    9961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9962  
    9963 ================================================================================ 
    9964 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9965 NAME = hxf.inp 
    9966 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9967 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    9968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9969 | 2> %maxcore 230000 
    9970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9971 | 3> %pal nprocs 24 end 
    9972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9973 | 4> %basis 
    9974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9975 | 5> end 
    9976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9977 | 6> %tddft 
    9978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9979 | 7> nroots=5 
    9980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9981 | 8> TDA false 
    9982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9983 | 9> dosoc true 
    9984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9985 | 10> printlevel 3 
    9986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9987 | 11> end 
    9988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9989 | 12> * xyz 0 1 
    9990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9991 | 13> C 1.64409500 4.31967000 0.47598700 
    9992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9993 | 14> C 2.88006300 3.66435400 0.31572700 
    9994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9995 | 15> C 2.91705300 2.29386800 0.06506300 
    9996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9997 | 16> C 1.69069100 1.60259600 -0.02634400 
    9998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    9999 | 17> C 0.42531800 2.18581300 0.08936900 
    10000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10001 | 18> C 0.45737000 3.57015100 0.36026900 
    10002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10003 | 19> C 3.96753200 1.30283700 -0.14268100 
    10004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10005 | 20> C 3.30955600 0.06783600 -0.33624500 
    10006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10007 | 21> N 1.93184300 0.25723600 -0.26083200 
    10008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10009 | 22> C 5.36247800 1.33320100 -0.18527700 
    10010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10011 | 23> C 6.09374300 0.15731200 -0.42307300 
    10012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10013 | 24> C 5.39015300 -1.04960500 -0.61101800 
    10014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10015 | 25> C 3.99388300 -1.12086700 -0.56238500 
    10016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10017 | 26> C 0.95279800 -0.71432400 -0.39652900 
    10018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10019 | 27> C 1.32317300 -2.05141500 -0.64944600 
    10020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10021 | 28> C 0.28775000 -2.97355000 -0.84934100 
    10022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10023 | 29> C -1.04713500 -2.62353800 -0.73129800 
    10024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10025 | 30> C -1.40323200 -1.30278400 -0.40318500 
    10026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10027 | 31> C -0.40535300 -0.29009800 -0.28388400 
    10028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10029 | 32> C 1.55478200 5.83184700 0.77225400 
    10030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10031 | 33> C 7.63429500 0.14147500 -0.48630500 
    10032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10033 | 34> C 8.18484100 -0.81274900 0.60032900 
    10034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10035 | 35> C 8.08751900 -0.35258800 -1.88084900 
    10036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10037 | 36> C 8.24369400 1.53634100 -0.24954900 
    10038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10039 | 37> C 2.94211500 6.49684300 0.85572200 
    10040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10041 | 38> C 0.83672700 6.05313300 2.12483300 
    10042 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10043 | 39> C 0.75745200 6.53455000 -0.35236100 
    10044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10045 | 40> B -0.76703000 1.20971400 -0.10601300 
    10046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10047 | 41> N -2.73864100 -0.93134000 -0.22992400 
    10048 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10049 | 42> C -3.91673100 -1.72137200 -0.14115800 
    10050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10051 | 43> C -5.03918500 -0.85873000 -0.14440200 
    10052 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10053 | 44> C -4.53452700 0.50156700 -0.18992200 
    10054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10055 | 45> C -3.12777300 0.40937000 -0.20496000 
    10056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10057 | 46> C -5.12531800 1.75829900 -0.20162400 
    10058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10059 | 47> C -4.32773200 2.92206900 -0.22179400 
    10060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10061 | 48> C -2.93472700 2.77288000 -0.20487900 
    10062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10063 | 49> C -2.27686400 1.51994600 -0.18055300 
    10064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10065 | 50> C -4.10754500 -3.09581600 0.02148300 
    10066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10067 | 51> C -5.41155700 -3.57900500 0.11093100 
    10068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10069 | 52> C -6.54907000 -2.74784700 0.05980000 
    10070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10071 | 53> C -6.33569700 -1.37145000 -0.05627500 
    10072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10073 | 54> C -5.01719300 4.30085100 -0.25431400 
    10074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10075 | 55> C -5.89419000 4.40912300 -1.52446000 
    10076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10077 | 56> C -5.90947700 4.46193300 0.99949800 
    10078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10079 | 57> C -4.00789400 5.46482500 -0.27240000 
    10080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10081 | 58> C -7.95413800 -3.37105400 0.15258800 
    10082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10083 | 59> C -8.09302800 -4.14329100 1.48610200 
    10084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10085 | 60> C -8.16178600 -4.34816800 -1.02887900 
    10086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10087 | 61> C -9.06798200 -2.30852100 0.09733400 
    10088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10089 | 62> P 3.04684700 -2.65826800 -0.78634600 
    10090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10091 | 63> C 3.33071900 -3.62300600 0.76076000 
    10092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10093 | 64> C 3.86809900 -4.91240500 0.69724300 
    10094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10095 | 65> C 4.09252000 -5.63509900 1.87066900 
    10096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10097 | 66> C 3.78173600 -5.07452700 3.10958300 
    10098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10099 | 67> C 3.24373200 -3.78670200 3.17783700 
    10100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10101 | 68> C 3.01853200 -3.06264000 2.00889200 
    10102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10103 | 69> S 3.45847100 -3.68798600 -2.42240900 
    10104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10105 | 70> H 3.80892100 4.21743600 0.39053100 
    10106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10107 | 71> H -0.48484500 4.08660600 0.50139500 
    10108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10109 | 72> H 5.87522000 2.27602400 -0.03652800 
    10110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10111 | 73> H 5.93914100 -1.96351600 -0.81300900 
    10112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10113 | 74> H 0.54129700 -3.99257600 -1.12671400 
    10114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10115 | 75> H -1.80125600 -3.36276400 -0.95011000 
    10116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10117 | 76> H 9.27972100 -0.83729900 0.56536700 
    10118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10119 | 77> H 7.88399800 -0.48307600 1.60018100 
    10120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10121 | 78> H 7.82589300 -1.83696900 0.46476200 
    10122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10123 | 79> H 9.18155200 -0.37521800 -1.93824600 
    10124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10125 | 80> H 7.71890800 0.31038000 -2.67015200 
    10126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10127 | 81> H 7.72186200 -1.36041900 -2.09628500 
    10128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10129 | 82> H 9.33514500 1.47328900 -0.30196900 
    10130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10131 | 83> H 7.98436700 1.93352700 0.73751800 
    10132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10133 | 84> H 7.92041800 2.25824000 -1.00675900 
    10134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10135 | 85> H 3.55357700 6.06872500 1.65689200 
    10136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10137 | 86> H 2.82598000 7.56460600 1.06681500 
    10138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10139 | 87> H 3.49562200 6.40640500 -0.08474400 
    10140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10141 | 88> H 1.38568300 5.57498800 2.94261700 
    10142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10143 | 89> H 0.76170700 7.12380300 2.34596700 
    10144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10145 | 90> H -0.17740200 5.64323100 2.12046100 
    10146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10147 | 91> H 1.24226800 6.39187500 -1.32353400 
    10148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10149 | 92> H 0.69299000 7.61130600 -0.15906300 
    10150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10151 | 93> H -0.26373300 6.15052400 -0.43026000 
    10152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10153 | 94> H -6.20817200 1.84066800 -0.19946400 
    10154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10155 | 95> H -2.31962400 3.66160200 -0.22504900 
    10156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10157 | 96> H -3.28500400 -3.78914500 0.12133900 
    10158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10159 | 97> H -5.54037700 -4.64957700 0.23480500 
    10160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10161 | 98> H -7.17072200 -0.68067300 -0.06543100 
    10162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10163 | 99> H -6.66543200 3.63372300 -1.55502300 
    10164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10165 |100> H -6.39886200 5.38118900 -1.55873300 
    10166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10167 |101> H -5.28599500 4.30970100 -2.42932600 
    10168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10169 |102> H -5.31303500 4.39720000 1.91536600 
    10170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10171 |103> H -6.68420900 3.69112700 1.05177100 
    10172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10173 |104> H -6.41126500 5.43602600 0.98848500 
    10174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10175 |105> H -3.37389500 5.46902200 0.62044900 
    10176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10177 |106> H -3.36039000 5.43069500 -1.15470800 
    10178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10179 |107> H -4.54644300 6.41758700 -0.29671100 
    10180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10181 |108> H -9.09080900 -4.58918900 1.56558600 
    10182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10183 |109> H -7.94978600 -3.47567200 2.34188100 
    10184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10185 |110> H -7.36165100 -4.95264000 1.56880400 
    10186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10187 |111> H -9.15405400 -4.80968600 -0.97247900 
    10188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10189 |112> H -8.08400100 -3.82537000 -1.98764700 
    10190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10191 |113> H -7.42023200 -5.15249800 -1.02683600 
    10192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10193 |114> H -10.04592100 -2.79636400 0.15904900 
    10194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10195 |115> H -9.00007200 -1.60179900 0.93100900 
    10196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10197 |116> H -9.04272600 -1.73948800 -0.83784000 
    10198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10199 |117> H 4.10203900 -5.33735500 -0.27421900 
    10200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10201 |118> H 4.50903000 -6.63656700 1.81428700 
    10202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10203 |119> H 3.95621500 -5.63840900 4.02143900 
    10204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10205 |120> H 2.99892500 -3.34763200 4.14052900 
    10206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10207 |121> H 2.59819800 -2.06290200 2.07133700 
    10208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10209 |122> * 
    10210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10211 |123> 
    10212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10213 |124> 
    10214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10215 |125> 
    10216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10217 the following data has been read: error, multiplicity, opt_steps, 
    10218 scf_energy, n_alpha, n_beta 
    10219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10220 an error occured while reading the ORCA output file 
    10221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10222 last line read: 
    10223 \-------------------------------------------------------------------------------- 
    10224  
    10225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10226 the following data has been read: error, multiplicity, opt_steps 
    10227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10228 INPUT FILE 
    10229 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10230  
    10231 ================================================================================ 
    10232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10233 NAME = hxf.inp 
    10234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10235 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    10236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10237 | 2> %maxcore 145000 
    10238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10239 | 3> %pal nprocs 12 end 
    10240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10241 | 4> %basis 
    10242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10243 | 5> end 
    10244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10245 | 6> %tddft 
    10246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10247 | 7> nroots=5 
    10248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10249 | 8> TDA false 
    10250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10251 | 9> dosoc true 
    10252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10253 | 10> printlevel 3 
    10254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10255 | 11> end 
    10256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10257 | 12> * xyz 0 1 
    10258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10259 | 13> C 1.35058200 4.52952000 0.37951100 
    10260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10261 | 14> C 2.60768600 3.91637200 0.21603000 
    10262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10263 | 15> C 2.69445100 2.53509200 0.05234800 
    10264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10265 | 16> C 1.49552000 1.78990100 0.05845800 
    10266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10267 | 17> C 0.20893200 2.32969400 0.15529000 
    10268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10269 | 18> C 0.19283900 3.72876800 0.33881700 
    10270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10271 | 19> C 3.77711900 1.57736500 -0.15307500 
    10272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10273 | 20> C 3.16650900 0.30688700 -0.22195000 
    10274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10275 | 21> N 1.78587100 0.44217000 -0.08916600 
    10276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10277 | 22> C 5.16317900 1.66030500 -0.30881400 
    10278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10279 | 23> C 5.92605300 0.50432800 -0.54671600 
    10280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10281 | 24> C 5.26829700 -0.74234000 -0.59972800 
    10282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10283 | 25> C 3.88894000 -0.86453300 -0.41529200 
    10284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10285 | 26> C 0.84058700 -0.56468300 -0.21658400 
    10286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10287 | 27> C 1.26203700 -1.89375100 -0.42602600 
    10288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10289 | 28> C 0.27414000 -2.84527300 -0.70284200 
    10290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10291 | 29> C -1.07555500 -2.53595500 -0.65248700 
    10292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10293 | 30> C -1.48870400 -1.23193300 -0.32268500 
    10294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10295 | 31> C -0.53224600 -0.18378200 -0.16432600 
    10296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10297 | 32> C 1.20651700 6.05098300 0.59578300 
    10298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10299 | 33> C 7.45296400 0.55164500 -0.75451700 
    10300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10301 | 34> C 8.14821800 -0.29776100 0.33596300 
    10302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10303 | 35> C 7.79880600 -0.02093500 -2.14970700 
    10304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10305 | 36> C 8.01129000 1.98488900 -0.67362500 
    10306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10307 | 37> C 2.56706600 6.77404500 0.60059000 
    10308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10309 | 38> C 0.52084100 6.31484800 1.95748400 
    10310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10311 | 39> C 0.34752300 6.66026800 -0.53770300 
    10312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10313 | 40> B -0.94897700 1.30499100 -0.01268400 
    10314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10315 | 41> N -2.84099100 -0.90790200 -0.19483600 
    10316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10317 | 42> C -3.99175100 -1.74061100 -0.15034800 
    10318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10319 | 43> C -5.14378500 -0.91886600 -0.17912600 
    10320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10321 | 44> C -4.68732800 0.45889600 -0.19372700 
    10322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10323 | 45> C -3.27798900 0.41806600 -0.16878400 
    10324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10325 | 46> C -5.32404800 1.69274600 -0.20835800 
    10326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10327 | 47> C -4.56957300 2.88485600 -0.19252500 
    10328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10329 | 48> C -3.17299400 2.78663000 -0.14105200 
    10330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10331 | 49> C -2.46869300 1.55903100 -0.11372000 
    10332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10333 | 50> C -4.13731800 -3.12293300 -0.00900900 
    10334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10335 | 51> C -5.42516300 -3.65363500 0.03195300 
    10336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10337 | 52> C -6.58998900 -2.86335300 -0.04822100 
    10338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10339 | 53> C -6.42313800 -1.47874600 -0.14013400 
    10340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10341 | 54> C -5.30800800 4.23810900 -0.22491600 
    10342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10343 | 55> C -6.15834800 4.33143500 -1.51422800 
    10344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10345 | 56> C -6.23509000 4.34937400 1.00894700 
    10346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10347 | 57> C -4.34157100 5.43775700 -0.20425100 
    10348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10349 | 58> C -7.97356700 -3.53847700 -0.01464400 
    10350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10351 | 59> C -8.13187400 -4.33553200 1.30195700 
    10352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10353 | 60> C -8.10121500 -4.50473700 -1.21631900 
    10354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10355 | 61> C -9.12306900 -2.51640000 -0.09629100 
    10356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10357 | 62> P 3.00377400 -2.44864300 -0.35025700 
    10358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10359 | 63> C 3.22864900 -3.03537700 1.38772100 
    10360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10361 | 64> C 3.71732900 -4.32289500 1.62943600 
    10362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10363 | 65> C 3.88272100 -4.77262600 2.94044100 
    10364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10365 | 66> C 3.56205300 -3.93991400 4.01275600 
    10366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10367 | 67> C 3.07351300 -2.65252100 3.77514000 
    10368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10369 | 68> C 2.90621400 -2.20005600 2.46776500 
    10370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10371 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    10372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10373 | 70> H 3.51363500 4.51113500 0.21836800 
    10374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10375 | 71> H -0.76511600 4.21923900 0.46392400 
    10376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10377 | 72> H 5.64327200 2.63044100 -0.25940600 
    10378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10379 | 73> H 5.83006700 -1.64968200 -0.79983000 
    10380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10381 | 74> H 0.58938100 -3.84728200 -0.98153400 
    10382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10383 | 75> H -1.79521600 -3.29277500 -0.92205700 
    10384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10385 | 76> H 9.23492300 -0.27943700 0.19690400 
    10386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10387 | 77> H 7.92707900 0.09032400 1.33569200 
    10388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10389 | 78> H 7.82694600 -1.34266500 0.30509100 
    10390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10391 | 79> H 8.88244700 -0.00005200 -2.31116800 
    10392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10393 | 80> H 7.32556700 0.56756900 -2.94233900 
    10394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10395 | 81> H 7.46617900 -1.05665300 -2.26107700 
    10396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10397 | 82> H 9.09450300 1.96470400 -0.82855200 
    10398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10399 | 83> H 7.82798800 2.44128000 0.30484200 
    10400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10401 | 84> H 7.58144600 2.63486700 -1.44293200 
    10402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10403 | 85> H 3.21872700 6.41368600 1.40342200 
    10404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10405 | 86> H 2.41353800 7.84620000 0.75903000 
    10406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10407 | 87> H 3.09605500 6.65564900 -0.35084100 
    10408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10409 | 88> H 1.11418700 5.90315100 2.78039400 
    10410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10411 | 89> H 0.40735700 7.39175700 2.12532600 
    10412 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10413 | 90> H -0.47458700 5.86399700 2.00729400 
    10414 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10415 | 91> H 0.81221700 6.49264600 -1.51473900 
    10416 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10417 | 92> H 0.23746000 7.74110000 -0.39424300 
    10418 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10419 | 93> H -0.65638300 6.22683900 -0.56804900 
    10420 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10421 | 94> H -6.40889500 1.73494900 -0.23535300 
    10422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10423 | 95> H -2.59309500 3.69859700 -0.13318200 
    10424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10425 | 96> H -3.29359200 -3.78717000 0.10968800 
    10426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10427 | 97> H -5.51871700 -4.72970000 0.13894100 
    10428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10429 | 98> H -7.28184000 -0.81820100 -0.16932400 
    10430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10431 | 99> H -6.90058700 3.52975300 -1.57222500 
    10432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10433 |100> H -6.69672300 5.28523300 -1.54881500 
    10434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10435 |101> H -5.52625000 4.26523100 -2.40564700 
    10436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10437 |102> H -5.65820700 4.29597600 1.93795400 
    10438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10439 |103> H -6.97973000 3.54830000 1.03293700 
    10440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10441 |104> H -6.77425900 5.30328500 0.99736500 
    10442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10443 |105> H -3.72896100 5.45211600 0.70328000 
    10444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10445 |106> H -3.67298300 5.43806500 -1.07143600 
    10446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10447 |107> H -4.91319800 6.37097400 -0.22943200 
    10448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10449 |108> H -9.11455200 -4.81896600 1.33842100 
    10450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10451 |109> H -8.04483800 -3.67640000 2.17176100 
    10452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10453 |110> H -7.37428900 -5.11859200 1.40008600 
    10454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10455 |111> H -9.07644200 -5.00429400 -1.20303300 
    10456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10457 |112> H -8.00853300 -3.96496700 -2.16432200 
    10458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10459 |113> H -7.32964800 -5.27989100 -1.19745400 
    10460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10461 |114> H -10.08398300 -3.04029400 -0.07718600 
    10462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10463 |115> H -9.11109300 -1.82050700 0.74904100 
    10464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10465 |116> H -9.08475200 -1.93288000 -1.02203000 
    10466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10467 |117> H 3.95930500 -4.95503300 0.77946000 
    10468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10469 |118> H 4.26217700 -5.77400800 3.12172200 
    10470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10471 |119> H 3.69117200 -4.29107500 5.03253300 
    10472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10473 |120> H 2.82239700 -2.00182000 4.60765400 
    10474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10475 |121> H 2.52441400 -1.19838800 2.29470900 
    10476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10477 |122> * 
    10478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10479 |123> 
    10480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10481 |124> 
    10482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10483 |125> 
    10484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10485 the following data has been read: error, multiplicity, opt_steps 
    10486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10487 an error occured while reading the ORCA output file 
    10488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10489 last line read: 
    10490 \-------------------------------------------------------------------------------- 
    10491  
    10492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10493 the following data has been read: error, multiplicity, opt_steps, 
    10494 scf_energy, n_alpha, n_beta 
    10495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10496 INPUT FILE 
    10497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10498  
    10499 ================================================================================ 
    10500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10501 NAME = hxf.inp 
    10502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10503 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    10504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10505 | 2> %maxcore 230000 
    10506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10507 | 3> %pal nprocs 24 end 
    10508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10509 | 4> %basis 
    10510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10511 | 5> end 
    10512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10513 | 6> %tddft 
    10514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10515 | 7> nroots=5 
    10516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10517 | 8> TDA false 
    10518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10519 | 9> dosoc true 
    10520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10521 | 10> printlevel 3 
    10522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10523 | 11> end 
    10524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10525 | 12> * xyz 0 1 
    10526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10527 | 13> C 1.64409500 4.31967000 0.47598700 
    10528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10529 | 14> C 2.88006300 3.66435400 0.31572700 
    10530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10531 | 15> C 2.91705300 2.29386800 0.06506300 
    10532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10533 | 16> C 1.69069100 1.60259600 -0.02634400 
    10534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10535 | 17> C 0.42531800 2.18581300 0.08936900 
    10536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10537 | 18> C 0.45737000 3.57015100 0.36026900 
    10538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10539 | 19> C 3.96753200 1.30283700 -0.14268100 
    10540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10541 | 20> C 3.30955600 0.06783600 -0.33624500 
    10542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10543 | 21> N 1.93184300 0.25723600 -0.26083200 
    10544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10545 | 22> C 5.36247800 1.33320100 -0.18527700 
    10546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10547 | 23> C 6.09374300 0.15731200 -0.42307300 
    10548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10549 | 24> C 5.39015300 -1.04960500 -0.61101800 
    10550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10551 | 25> C 3.99388300 -1.12086700 -0.56238500 
    10552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10553 | 26> C 0.95279800 -0.71432400 -0.39652900 
    10554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10555 | 27> C 1.32317300 -2.05141500 -0.64944600 
    10556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10557 | 28> C 0.28775000 -2.97355000 -0.84934100 
    10558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10559 | 29> C -1.04713500 -2.62353800 -0.73129800 
    10560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10561 | 30> C -1.40323200 -1.30278400 -0.40318500 
    10562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10563 | 31> C -0.40535300 -0.29009800 -0.28388400 
    10564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10565 | 32> C 1.55478200 5.83184700 0.77225400 
    10566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10567 | 33> C 7.63429500 0.14147500 -0.48630500 
    10568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10569 | 34> C 8.18484100 -0.81274900 0.60032900 
    10570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10571 | 35> C 8.08751900 -0.35258800 -1.88084900 
    10572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10573 | 36> C 8.24369400 1.53634100 -0.24954900 
    10574 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10575 | 37> C 2.94211500 6.49684300 0.85572200 
    10576 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10577 | 38> C 0.83672700 6.05313300 2.12483300 
    10578 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10579 | 39> C 0.75745200 6.53455000 -0.35236100 
    10580 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10581 | 40> B -0.76703000 1.20971400 -0.10601300 
    10582 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10583 | 41> N -2.73864100 -0.93134000 -0.22992400 
    10584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10585 | 42> C -3.91673100 -1.72137200 -0.14115800 
    10586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10587 | 43> C -5.03918500 -0.85873000 -0.14440200 
    10588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10589 | 44> C -4.53452700 0.50156700 -0.18992200 
    10590 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10591 | 45> C -3.12777300 0.40937000 -0.20496000 
    10592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10593 | 46> C -5.12531800 1.75829900 -0.20162400 
    10594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10595 | 47> C -4.32773200 2.92206900 -0.22179400 
    10596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10597 | 48> C -2.93472700 2.77288000 -0.20487900 
    10598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10599 | 49> C -2.27686400 1.51994600 -0.18055300 
    10600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10601 | 50> C -4.10754500 -3.09581600 0.02148300 
    10602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10603 | 51> C -5.41155700 -3.57900500 0.11093100 
    10604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10605 | 52> C -6.54907000 -2.74784700 0.05980000 
    10606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10607 | 53> C -6.33569700 -1.37145000 -0.05627500 
    10608 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10609 | 54> C -5.01719300 4.30085100 -0.25431400 
    10610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10611 | 55> C -5.89419000 4.40912300 -1.52446000 
    10612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10613 | 56> C -5.90947700 4.46193300 0.99949800 
    10614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10615 | 57> C -4.00789400 5.46482500 -0.27240000 
    10616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10617 | 58> C -7.95413800 -3.37105400 0.15258800 
    10618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10619 | 59> C -8.09302800 -4.14329100 1.48610200 
    10620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10621 | 60> C -8.16178600 -4.34816800 -1.02887900 
    10622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10623 | 61> C -9.06798200 -2.30852100 0.09733400 
    10624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10625 | 62> P 3.04684700 -2.65826800 -0.78634600 
    10626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10627 | 63> C 3.33071900 -3.62300600 0.76076000 
    10628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10629 | 64> C 3.86809900 -4.91240500 0.69724300 
    10630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10631 | 65> C 4.09252000 -5.63509900 1.87066900 
    10632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10633 | 66> C 3.78173600 -5.07452700 3.10958300 
    10634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10635 | 67> C 3.24373200 -3.78670200 3.17783700 
    10636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10637 | 68> C 3.01853200 -3.06264000 2.00889200 
    10638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10639 | 69> S 3.45847100 -3.68798600 -2.42240900 
    10640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10641 | 70> H 3.80892100 4.21743600 0.39053100 
    10642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10643 | 71> H -0.48484500 4.08660600 0.50139500 
    10644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10645 | 72> H 5.87522000 2.27602400 -0.03652800 
    10646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10647 | 73> H 5.93914100 -1.96351600 -0.81300900 
    10648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10649 | 74> H 0.54129700 -3.99257600 -1.12671400 
    10650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10651 | 75> H -1.80125600 -3.36276400 -0.95011000 
    10652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10653 | 76> H 9.27972100 -0.83729900 0.56536700 
    10654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10655 | 77> H 7.88399800 -0.48307600 1.60018100 
    10656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10657 | 78> H 7.82589300 -1.83696900 0.46476200 
    10658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10659 | 79> H 9.18155200 -0.37521800 -1.93824600 
    10660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10661 | 80> H 7.71890800 0.31038000 -2.67015200 
    10662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10663 | 81> H 7.72186200 -1.36041900 -2.09628500 
    10664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10665 | 82> H 9.33514500 1.47328900 -0.30196900 
    10666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10667 | 83> H 7.98436700 1.93352700 0.73751800 
    10668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10669 | 84> H 7.92041800 2.25824000 -1.00675900 
    10670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10671 | 85> H 3.55357700 6.06872500 1.65689200 
    10672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10673 | 86> H 2.82598000 7.56460600 1.06681500 
    10674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10675 | 87> H 3.49562200 6.40640500 -0.08474400 
    10676 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10677 | 88> H 1.38568300 5.57498800 2.94261700 
    10678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10679 | 89> H 0.76170700 7.12380300 2.34596700 
    10680 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10681 | 90> H -0.17740200 5.64323100 2.12046100 
    10682 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10683 | 91> H 1.24226800 6.39187500 -1.32353400 
    10684 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10685 | 92> H 0.69299000 7.61130600 -0.15906300 
    10686 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10687 | 93> H -0.26373300 6.15052400 -0.43026000 
    10688 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10689 | 94> H -6.20817200 1.84066800 -0.19946400 
    10690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10691 | 95> H -2.31962400 3.66160200 -0.22504900 
    10692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10693 | 96> H -3.28500400 -3.78914500 0.12133900 
    10694 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10695 | 97> H -5.54037700 -4.64957700 0.23480500 
    10696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10697 | 98> H -7.17072200 -0.68067300 -0.06543100 
    10698 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10699 | 99> H -6.66543200 3.63372300 -1.55502300 
    10700 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10701 |100> H -6.39886200 5.38118900 -1.55873300 
    10702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10703 |101> H -5.28599500 4.30970100 -2.42932600 
    10704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10705 |102> H -5.31303500 4.39720000 1.91536600 
    10706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10707 |103> H -6.68420900 3.69112700 1.05177100 
    10708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10709 |104> H -6.41126500 5.43602600 0.98848500 
    10710 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10711 |105> H -3.37389500 5.46902200 0.62044900 
    10712 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10713 |106> H -3.36039000 5.43069500 -1.15470800 
    10714 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10715 |107> H -4.54644300 6.41758700 -0.29671100 
    10716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10717 |108> H -9.09080900 -4.58918900 1.56558600 
    10718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10719 |109> H -7.94978600 -3.47567200 2.34188100 
    10720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10721 |110> H -7.36165100 -4.95264000 1.56880400 
    10722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10723 |111> H -9.15405400 -4.80968600 -0.97247900 
    10724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10725 |112> H -8.08400100 -3.82537000 -1.98764700 
    10726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10727 |113> H -7.42023200 -5.15249800 -1.02683600 
    10728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10729 |114> H -10.04592100 -2.79636400 0.15904900 
    10730 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10731 |115> H -9.00007200 -1.60179900 0.93100900 
    10732 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10733 |116> H -9.04272600 -1.73948800 -0.83784000 
    10734 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10735 |117> H 4.10203900 -5.33735500 -0.27421900 
    10736 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10737 |118> H 4.50903000 -6.63656700 1.81428700 
    10738 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10739 |119> H 3.95621500 -5.63840900 4.02143900 
    10740 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10741 |120> H 2.99892500 -3.34763200 4.14052900 
    10742 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10743 |121> H 2.59819800 -2.06290200 2.07133700 
    10744 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10745 |122> * 
    10746 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10747 |123> 
    10748 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10749 |124> 
    10750 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10751 |125> 
    10752 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10753 the following data has been read: error, multiplicity, opt_steps, 
    10754 scf_energy, n_alpha, n_beta 
    10755 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    10756 error while parsing Q-Chem output 
    10757 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    10758 last line read: * O R C A * 
    10759  
    10760 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    10761 the following data has been read: error, multiplicity, opt_steps, 
    10762 scf_energy, n_alpha, n_beta 
    10763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10764 an error occured while reading the ORCA output file 
    10765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10766 last line read: 
    10767 \-------------------------------------------------------------------------------- 
    10768  
    10769  
    10770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10771 an error occured while reading the ORCA output file 
    10772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10773 last line read: 
    10774 \-------------------------------------------------------------------------------- 
    10775  
    10776 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10777 the following data has been read: error, multiplicity, opt_steps, 
    10778 scf_energy, n_alpha, n_beta 
    10779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10780 INPUT FILE 
    10781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10782  
    10783 ================================================================================ 
    10784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10785 NAME = hxf.inp 
    10786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10787 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    10788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10789 | 2> %maxcore 230000 
    10790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10791 | 3> %pal nprocs 24 end 
    10792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10793 | 4> %basis 
    10794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10795 | 5> end 
    10796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10797 | 6> %tddft 
    10798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10799 | 7> nroots=5 
    10800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10801 | 8> TDA false 
    10802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10803 | 9> dosoc true 
    10804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10805 | 10> printlevel 3 
    10806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10807 | 11> end 
    10808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10809 | 12> * xyz 0 1 
    10810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10811 | 13> C 1.64409500 4.31967000 0.47598700 
    10812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10813 | 14> C 2.88006300 3.66435400 0.31572700 
    10814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10815 | 15> C 2.91705300 2.29386800 0.06506300 
    10816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10817 | 16> C 1.69069100 1.60259600 -0.02634400 
    10818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10819 | 17> C 0.42531800 2.18581300 0.08936900 
    10820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10821 | 18> C 0.45737000 3.57015100 0.36026900 
    10822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10823 | 19> C 3.96753200 1.30283700 -0.14268100 
    10824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10825 | 20> C 3.30955600 0.06783600 -0.33624500 
    10826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10827 | 21> N 1.93184300 0.25723600 -0.26083200 
    10828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10829 | 22> C 5.36247800 1.33320100 -0.18527700 
    10830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10831 | 23> C 6.09374300 0.15731200 -0.42307300 
    10832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10833 | 24> C 5.39015300 -1.04960500 -0.61101800 
    10834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10835 | 25> C 3.99388300 -1.12086700 -0.56238500 
    10836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10837 | 26> C 0.95279800 -0.71432400 -0.39652900 
    10838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10839 | 27> C 1.32317300 -2.05141500 -0.64944600 
    10840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10841 | 28> C 0.28775000 -2.97355000 -0.84934100 
    10842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10843 | 29> C -1.04713500 -2.62353800 -0.73129800 
    10844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10845 | 30> C -1.40323200 -1.30278400 -0.40318500 
    10846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10847 | 31> C -0.40535300 -0.29009800 -0.28388400 
    10848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10849 | 32> C 1.55478200 5.83184700 0.77225400 
    10850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10851 | 33> C 7.63429500 0.14147500 -0.48630500 
    10852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10853 | 34> C 8.18484100 -0.81274900 0.60032900 
    10854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10855 | 35> C 8.08751900 -0.35258800 -1.88084900 
    10856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10857 | 36> C 8.24369400 1.53634100 -0.24954900 
    10858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10859 | 37> C 2.94211500 6.49684300 0.85572200 
    10860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10861 | 38> C 0.83672700 6.05313300 2.12483300 
    10862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10863 | 39> C 0.75745200 6.53455000 -0.35236100 
    10864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10865 | 40> B -0.76703000 1.20971400 -0.10601300 
    10866 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10867 | 41> N -2.73864100 -0.93134000 -0.22992400 
    10868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10869 | 42> C -3.91673100 -1.72137200 -0.14115800 
    10870 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10871 | 43> C -5.03918500 -0.85873000 -0.14440200 
    10872 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10873 | 44> C -4.53452700 0.50156700 -0.18992200 
    10874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10875 | 45> C -3.12777300 0.40937000 -0.20496000 
    10876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10877 | 46> C -5.12531800 1.75829900 -0.20162400 
    10878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10879 | 47> C -4.32773200 2.92206900 -0.22179400 
    10880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10881 | 48> C -2.93472700 2.77288000 -0.20487900 
    10882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10883 | 49> C -2.27686400 1.51994600 -0.18055300 
    10884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10885 | 50> C -4.10754500 -3.09581600 0.02148300 
    10886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10887 | 51> C -5.41155700 -3.57900500 0.11093100 
    10888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10889 | 52> C -6.54907000 -2.74784700 0.05980000 
    10890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10891 | 53> C -6.33569700 -1.37145000 -0.05627500 
    10892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10893 | 54> C -5.01719300 4.30085100 -0.25431400 
    10894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10895 | 55> C -5.89419000 4.40912300 -1.52446000 
    10896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10897 | 56> C -5.90947700 4.46193300 0.99949800 
    10898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10899 | 57> C -4.00789400 5.46482500 -0.27240000 
    10900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10901 | 58> C -7.95413800 -3.37105400 0.15258800 
    10902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10903 | 59> C -8.09302800 -4.14329100 1.48610200 
    10904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10905 | 60> C -8.16178600 -4.34816800 -1.02887900 
    10906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10907 | 61> C -9.06798200 -2.30852100 0.09733400 
    10908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10909 | 62> P 3.04684700 -2.65826800 -0.78634600 
    10910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10911 | 63> C 3.33071900 -3.62300600 0.76076000 
    10912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10913 | 64> C 3.86809900 -4.91240500 0.69724300 
    10914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10915 | 65> C 4.09252000 -5.63509900 1.87066900 
    10916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10917 | 66> C 3.78173600 -5.07452700 3.10958300 
    10918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10919 | 67> C 3.24373200 -3.78670200 3.17783700 
    10920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10921 | 68> C 3.01853200 -3.06264000 2.00889200 
    10922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10923 | 69> S 3.45847100 -3.68798600 -2.42240900 
    10924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10925 | 70> H 3.80892100 4.21743600 0.39053100 
    10926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10927 | 71> H -0.48484500 4.08660600 0.50139500 
    10928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10929 | 72> H 5.87522000 2.27602400 -0.03652800 
    10930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10931 | 73> H 5.93914100 -1.96351600 -0.81300900 
    10932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10933 | 74> H 0.54129700 -3.99257600 -1.12671400 
    10934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10935 | 75> H -1.80125600 -3.36276400 -0.95011000 
    10936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10937 | 76> H 9.27972100 -0.83729900 0.56536700 
    10938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10939 | 77> H 7.88399800 -0.48307600 1.60018100 
    10940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10941 | 78> H 7.82589300 -1.83696900 0.46476200 
    10942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10943 | 79> H 9.18155200 -0.37521800 -1.93824600 
    10944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10945 | 80> H 7.71890800 0.31038000 -2.67015200 
    10946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10947 | 81> H 7.72186200 -1.36041900 -2.09628500 
    10948 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10949 | 82> H 9.33514500 1.47328900 -0.30196900 
    10950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10951 | 83> H 7.98436700 1.93352700 0.73751800 
    10952 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10953 | 84> H 7.92041800 2.25824000 -1.00675900 
    10954 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10955 | 85> H 3.55357700 6.06872500 1.65689200 
    10956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10957 | 86> H 2.82598000 7.56460600 1.06681500 
    10958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10959 | 87> H 3.49562200 6.40640500 -0.08474400 
    10960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10961 | 88> H 1.38568300 5.57498800 2.94261700 
    10962 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10963 | 89> H 0.76170700 7.12380300 2.34596700 
    10964 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10965 | 90> H -0.17740200 5.64323100 2.12046100 
    10966 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10967 | 91> H 1.24226800 6.39187500 -1.32353400 
    10968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10969 | 92> H 0.69299000 7.61130600 -0.15906300 
    10970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10971 | 93> H -0.26373300 6.15052400 -0.43026000 
    10972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10973 | 94> H -6.20817200 1.84066800 -0.19946400 
    10974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10975 | 95> H -2.31962400 3.66160200 -0.22504900 
    10976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10977 | 96> H -3.28500400 -3.78914500 0.12133900 
    10978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10979 | 97> H -5.54037700 -4.64957700 0.23480500 
    10980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10981 | 98> H -7.17072200 -0.68067300 -0.06543100 
    10982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10983 | 99> H -6.66543200 3.63372300 -1.55502300 
    10984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10985 |100> H -6.39886200 5.38118900 -1.55873300 
    10986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10987 |101> H -5.28599500 4.30970100 -2.42932600 
    10988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10989 |102> H -5.31303500 4.39720000 1.91536600 
    10990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10991 |103> H -6.68420900 3.69112700 1.05177100 
    10992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10993 |104> H -6.41126500 5.43602600 0.98848500 
    10994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10995 |105> H -3.37389500 5.46902200 0.62044900 
    10996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10997 |106> H -3.36039000 5.43069500 -1.15470800 
    10998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    10999 |107> H -4.54644300 6.41758700 -0.29671100 
    11000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11001 |108> H -9.09080900 -4.58918900 1.56558600 
    11002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11003 |109> H -7.94978600 -3.47567200 2.34188100 
    11004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11005 |110> H -7.36165100 -4.95264000 1.56880400 
    11006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11007 |111> H -9.15405400 -4.80968600 -0.97247900 
    11008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11009 |112> H -8.08400100 -3.82537000 -1.98764700 
    11010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11011 |113> H -7.42023200 -5.15249800 -1.02683600 
    11012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11013 |114> H -10.04592100 -2.79636400 0.15904900 
    11014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11015 |115> H -9.00007200 -1.60179900 0.93100900 
    11016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11017 |116> H -9.04272600 -1.73948800 -0.83784000 
    11018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11019 |117> H 4.10203900 -5.33735500 -0.27421900 
    11020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11021 |118> H 4.50903000 -6.63656700 1.81428700 
    11022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11023 |119> H 3.95621500 -5.63840900 4.02143900 
    11024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11025 |120> H 2.99892500 -3.34763200 4.14052900 
    11026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11027 |121> H 2.59819800 -2.06290200 2.07133700 
    11028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11029 |122> * 
    11030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11031 |123> 
    11032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11033 |124> 
    11034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11035 |125> 
    11036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11037 the following data has been read: error, multiplicity, opt_steps, 
    11038 scf_energy, n_alpha, n_beta 
    11039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11040 an error occured while reading the ORCA output file 
    11041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11042 last line read: 
    11043 \-------------------------------------------------------------------------------- 
    11044  
    11045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11046 the following data has been read: error, multiplicity, opt_steps, 
    11047 scf_energy, n_alpha, n_beta 
    11048 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11049 INPUT FILE 
    11050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11051  
    11052 ================================================================================ 
    11053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11054 NAME = hxf.inp 
    11055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11056 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    11057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11058 | 2> %maxcore 230000 
    11059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11060 | 3> %pal nprocs 24 end 
    11061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11062 | 4> %basis 
    11063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11064 | 5> end 
    11065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11066 | 6> %tddft 
    11067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11068 | 7> nroots=5 
    11069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11070 | 8> TDA false 
    11071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11072 | 9> dosoc true 
    11073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11074 | 10> printlevel 3 
    11075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11076 | 11> end 
    11077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11078 | 12> * xyz 0 1 
    11079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11080 | 13> C 1.64409500 4.31967000 0.47598700 
    11081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11082 | 14> C 2.88006300 3.66435400 0.31572700 
    11083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11084 | 15> C 2.91705300 2.29386800 0.06506300 
    11085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11086 | 16> C 1.69069100 1.60259600 -0.02634400 
    11087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11088 | 17> C 0.42531800 2.18581300 0.08936900 
    11089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11090 | 18> C 0.45737000 3.57015100 0.36026900 
    11091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11092 | 19> C 3.96753200 1.30283700 -0.14268100 
    11093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11094 | 20> C 3.30955600 0.06783600 -0.33624500 
    11095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11096 | 21> N 1.93184300 0.25723600 -0.26083200 
    11097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11098 | 22> C 5.36247800 1.33320100 -0.18527700 
    11099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11100 | 23> C 6.09374300 0.15731200 -0.42307300 
    11101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11102 | 24> C 5.39015300 -1.04960500 -0.61101800 
    11103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11104 | 25> C 3.99388300 -1.12086700 -0.56238500 
    11105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11106 | 26> C 0.95279800 -0.71432400 -0.39652900 
    11107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11108 | 27> C 1.32317300 -2.05141500 -0.64944600 
    11109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11110 | 28> C 0.28775000 -2.97355000 -0.84934100 
    11111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11112 | 29> C -1.04713500 -2.62353800 -0.73129800 
    11113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11114 | 30> C -1.40323200 -1.30278400 -0.40318500 
    11115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11116 | 31> C -0.40535300 -0.29009800 -0.28388400 
    11117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11118 | 32> C 1.55478200 5.83184700 0.77225400 
    11119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11120 | 33> C 7.63429500 0.14147500 -0.48630500 
    11121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11122 | 34> C 8.18484100 -0.81274900 0.60032900 
    11123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11124 | 35> C 8.08751900 -0.35258800 -1.88084900 
    11125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11126 | 36> C 8.24369400 1.53634100 -0.24954900 
    11127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11128 | 37> C 2.94211500 6.49684300 0.85572200 
    11129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11130 | 38> C 0.83672700 6.05313300 2.12483300 
    11131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11132 | 39> C 0.75745200 6.53455000 -0.35236100 
    11133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11134 | 40> B -0.76703000 1.20971400 -0.10601300 
    11135 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11136 | 41> N -2.73864100 -0.93134000 -0.22992400 
    11137 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11138 | 42> C -3.91673100 -1.72137200 -0.14115800 
    11139 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11140 | 43> C -5.03918500 -0.85873000 -0.14440200 
    11141 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11142 | 44> C -4.53452700 0.50156700 -0.18992200 
    11143 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11144 | 45> C -3.12777300 0.40937000 -0.20496000 
    11145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11146 | 46> C -5.12531800 1.75829900 -0.20162400 
    11147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11148 | 47> C -4.32773200 2.92206900 -0.22179400 
    11149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11150 | 48> C -2.93472700 2.77288000 -0.20487900 
    11151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11152 | 49> C -2.27686400 1.51994600 -0.18055300 
    11153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11154 | 50> C -4.10754500 -3.09581600 0.02148300 
    11155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11156 | 51> C -5.41155700 -3.57900500 0.11093100 
    11157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11158 | 52> C -6.54907000 -2.74784700 0.05980000 
    11159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11160 | 53> C -6.33569700 -1.37145000 -0.05627500 
    11161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11162 | 54> C -5.01719300 4.30085100 -0.25431400 
    11163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11164 | 55> C -5.89419000 4.40912300 -1.52446000 
    11165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11166 | 56> C -5.90947700 4.46193300 0.99949800 
    11167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11168 | 57> C -4.00789400 5.46482500 -0.27240000 
    11169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11170 | 58> C -7.95413800 -3.37105400 0.15258800 
    11171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11172 | 59> C -8.09302800 -4.14329100 1.48610200 
    11173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11174 | 60> C -8.16178600 -4.34816800 -1.02887900 
    11175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11176 | 61> C -9.06798200 -2.30852100 0.09733400 
    11177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11178 | 62> P 3.04684700 -2.65826800 -0.78634600 
    11179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11180 | 63> C 3.33071900 -3.62300600 0.76076000 
    11181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11182 | 64> C 3.86809900 -4.91240500 0.69724300 
    11183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11184 | 65> C 4.09252000 -5.63509900 1.87066900 
    11185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11186 | 66> C 3.78173600 -5.07452700 3.10958300 
    11187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11188 | 67> C 3.24373200 -3.78670200 3.17783700 
    11189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11190 | 68> C 3.01853200 -3.06264000 2.00889200 
    11191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11192 | 69> S 3.45847100 -3.68798600 -2.42240900 
    11193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11194 | 70> H 3.80892100 4.21743600 0.39053100 
    11195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11196 | 71> H -0.48484500 4.08660600 0.50139500 
    11197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11198 | 72> H 5.87522000 2.27602400 -0.03652800 
    11199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11200 | 73> H 5.93914100 -1.96351600 -0.81300900 
    11201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11202 | 74> H 0.54129700 -3.99257600 -1.12671400 
    11203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11204 | 75> H -1.80125600 -3.36276400 -0.95011000 
    11205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11206 | 76> H 9.27972100 -0.83729900 0.56536700 
    11207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11208 | 77> H 7.88399800 -0.48307600 1.60018100 
    11209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11210 | 78> H 7.82589300 -1.83696900 0.46476200 
    11211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11212 | 79> H 9.18155200 -0.37521800 -1.93824600 
    11213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11214 | 80> H 7.71890800 0.31038000 -2.67015200 
    11215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11216 | 81> H 7.72186200 -1.36041900 -2.09628500 
    11217 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11218 | 82> H 9.33514500 1.47328900 -0.30196900 
    11219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11220 | 83> H 7.98436700 1.93352700 0.73751800 
    11221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11222 | 84> H 7.92041800 2.25824000 -1.00675900 
    11223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11224 | 85> H 3.55357700 6.06872500 1.65689200 
    11225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11226 | 86> H 2.82598000 7.56460600 1.06681500 
    11227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11228 | 87> H 3.49562200 6.40640500 -0.08474400 
    11229 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11230 | 88> H 1.38568300 5.57498800 2.94261700 
    11231 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11232 | 89> H 0.76170700 7.12380300 2.34596700 
    11233 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11234 | 90> H -0.17740200 5.64323100 2.12046100 
    11235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11236 | 91> H 1.24226800 6.39187500 -1.32353400 
    11237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11238 | 92> H 0.69299000 7.61130600 -0.15906300 
    11239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11240 | 93> H -0.26373300 6.15052400 -0.43026000 
    11241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11242 | 94> H -6.20817200 1.84066800 -0.19946400 
    11243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11244 | 95> H -2.31962400 3.66160200 -0.22504900 
    11245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11246 | 96> H -3.28500400 -3.78914500 0.12133900 
    11247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11248 | 97> H -5.54037700 -4.64957700 0.23480500 
    11249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11250 | 98> H -7.17072200 -0.68067300 -0.06543100 
    11251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11252 | 99> H -6.66543200 3.63372300 -1.55502300 
    11253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11254 |100> H -6.39886200 5.38118900 -1.55873300 
    11255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11256 |101> H -5.28599500 4.30970100 -2.42932600 
    11257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11258 |102> H -5.31303500 4.39720000 1.91536600 
    11259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11260 |103> H -6.68420900 3.69112700 1.05177100 
    11261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11262 |104> H -6.41126500 5.43602600 0.98848500 
    11263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11264 |105> H -3.37389500 5.46902200 0.62044900 
    11265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11266 |106> H -3.36039000 5.43069500 -1.15470800 
    11267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11268 |107> H -4.54644300 6.41758700 -0.29671100 
    11269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11270 |108> H -9.09080900 -4.58918900 1.56558600 
    11271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11272 |109> H -7.94978600 -3.47567200 2.34188100 
    11273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11274 |110> H -7.36165100 -4.95264000 1.56880400 
    11275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11276 |111> H -9.15405400 -4.80968600 -0.97247900 
    11277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11278 |112> H -8.08400100 -3.82537000 -1.98764700 
    11279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11280 |113> H -7.42023200 -5.15249800 -1.02683600 
    11281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11282 |114> H -10.04592100 -2.79636400 0.15904900 
    11283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11284 |115> H -9.00007200 -1.60179900 0.93100900 
    11285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11286 |116> H -9.04272600 -1.73948800 -0.83784000 
    11287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11288 |117> H 4.10203900 -5.33735500 -0.27421900 
    11289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11290 |118> H 4.50903000 -6.63656700 1.81428700 
    11291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11292 |119> H 3.95621500 -5.63840900 4.02143900 
    11293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11294 |120> H 2.99892500 -3.34763200 4.14052900 
    11295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11296 |121> H 2.59819800 -2.06290200 2.07133700 
    11297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11298 |122> * 
    11299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11300 |123> 
    11301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11302 |124> 
    11303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11304 |125> 
    11305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11306 the following data has been read: error, multiplicity, opt_steps, 
    11307 scf_energy, n_alpha, n_beta 
    11308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11309 an error occured while reading the ORCA output file 
    11310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11311 last line read: 
    11312 \-------------------------------------------------------------------------------- 
    11313  
    11314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11315 the following data has been read: error, multiplicity, opt_steps 
    11316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11317 INPUT FILE 
    11318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11319  
    11320 ================================================================================ 
    11321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11322 NAME = hxf.inp 
    11323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11324 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    11325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11326 | 2> %maxcore 145000 
    11327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11328 | 3> %pal nprocs 12 end 
    11329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11330 | 4> %basis 
    11331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11332 | 5> end 
    11333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11334 | 6> %tddft 
    11335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11336 | 7> nroots=5 
    11337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11338 | 8> TDA false 
    11339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11340 | 9> dosoc true 
    11341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11342 | 10> printlevel 3 
    11343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11344 | 11> end 
    11345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11346 | 12> * xyz 0 1 
    11347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11348 | 13> C 1.35058200 4.52952000 0.37951100 
    11349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11350 | 14> C 2.60768600 3.91637200 0.21603000 
    11351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11352 | 15> C 2.69445100 2.53509200 0.05234800 
    11353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11354 | 16> C 1.49552000 1.78990100 0.05845800 
    11355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11356 | 17> C 0.20893200 2.32969400 0.15529000 
    11357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11358 | 18> C 0.19283900 3.72876800 0.33881700 
    11359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11360 | 19> C 3.77711900 1.57736500 -0.15307500 
    11361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11362 | 20> C 3.16650900 0.30688700 -0.22195000 
    11363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11364 | 21> N 1.78587100 0.44217000 -0.08916600 
    11365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11366 | 22> C 5.16317900 1.66030500 -0.30881400 
    11367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11368 | 23> C 5.92605300 0.50432800 -0.54671600 
    11369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11370 | 24> C 5.26829700 -0.74234000 -0.59972800 
    11371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11372 | 25> C 3.88894000 -0.86453300 -0.41529200 
    11373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11374 | 26> C 0.84058700 -0.56468300 -0.21658400 
    11375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11376 | 27> C 1.26203700 -1.89375100 -0.42602600 
    11377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11378 | 28> C 0.27414000 -2.84527300 -0.70284200 
    11379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11380 | 29> C -1.07555500 -2.53595500 -0.65248700 
    11381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11382 | 30> C -1.48870400 -1.23193300 -0.32268500 
    11383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11384 | 31> C -0.53224600 -0.18378200 -0.16432600 
    11385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11386 | 32> C 1.20651700 6.05098300 0.59578300 
    11387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11388 | 33> C 7.45296400 0.55164500 -0.75451700 
    11389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11390 | 34> C 8.14821800 -0.29776100 0.33596300 
    11391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11392 | 35> C 7.79880600 -0.02093500 -2.14970700 
    11393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11394 | 36> C 8.01129000 1.98488900 -0.67362500 
    11395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11396 | 37> C 2.56706600 6.77404500 0.60059000 
    11397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11398 | 38> C 0.52084100 6.31484800 1.95748400 
    11399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11400 | 39> C 0.34752300 6.66026800 -0.53770300 
    11401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11402 | 40> B -0.94897700 1.30499100 -0.01268400 
    11403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11404 | 41> N -2.84099100 -0.90790200 -0.19483600 
    11405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11406 | 42> C -3.99175100 -1.74061100 -0.15034800 
    11407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11408 | 43> C -5.14378500 -0.91886600 -0.17912600 
    11409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11410 | 44> C -4.68732800 0.45889600 -0.19372700 
    11411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11412 | 45> C -3.27798900 0.41806600 -0.16878400 
    11413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11414 | 46> C -5.32404800 1.69274600 -0.20835800 
    11415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11416 | 47> C -4.56957300 2.88485600 -0.19252500 
    11417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11418 | 48> C -3.17299400 2.78663000 -0.14105200 
    11419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11420 | 49> C -2.46869300 1.55903100 -0.11372000 
    11421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11422 | 50> C -4.13731800 -3.12293300 -0.00900900 
    11423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11424 | 51> C -5.42516300 -3.65363500 0.03195300 
    11425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11426 | 52> C -6.58998900 -2.86335300 -0.04822100 
    11427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11428 | 53> C -6.42313800 -1.47874600 -0.14013400 
    11429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11430 | 54> C -5.30800800 4.23810900 -0.22491600 
    11431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11432 | 55> C -6.15834800 4.33143500 -1.51422800 
    11433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11434 | 56> C -6.23509000 4.34937400 1.00894700 
    11435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11436 | 57> C -4.34157100 5.43775700 -0.20425100 
    11437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11438 | 58> C -7.97356700 -3.53847700 -0.01464400 
    11439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11440 | 59> C -8.13187400 -4.33553200 1.30195700 
    11441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11442 | 60> C -8.10121500 -4.50473700 -1.21631900 
    11443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11444 | 61> C -9.12306900 -2.51640000 -0.09629100 
    11445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11446 | 62> P 3.00377400 -2.44864300 -0.35025700 
    11447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11448 | 63> C 3.22864900 -3.03537700 1.38772100 
    11449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11450 | 64> C 3.71732900 -4.32289500 1.62943600 
    11451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11452 | 65> C 3.88272100 -4.77262600 2.94044100 
    11453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11454 | 66> C 3.56205300 -3.93991400 4.01275600 
    11455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11456 | 67> C 3.07351300 -2.65252100 3.77514000 
    11457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11458 | 68> C 2.90621400 -2.20005600 2.46776500 
    11459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11460 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    11461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11462 | 70> H 3.51363500 4.51113500 0.21836800 
    11463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11464 | 71> H -0.76511600 4.21923900 0.46392400 
    11465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11466 | 72> H 5.64327200 2.63044100 -0.25940600 
    11467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11468 | 73> H 5.83006700 -1.64968200 -0.79983000 
    11469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11470 | 74> H 0.58938100 -3.84728200 -0.98153400 
    11471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11472 | 75> H -1.79521600 -3.29277500 -0.92205700 
    11473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11474 | 76> H 9.23492300 -0.27943700 0.19690400 
    11475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11476 | 77> H 7.92707900 0.09032400 1.33569200 
    11477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11478 | 78> H 7.82694600 -1.34266500 0.30509100 
    11479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11480 | 79> H 8.88244700 -0.00005200 -2.31116800 
    11481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11482 | 80> H 7.32556700 0.56756900 -2.94233900 
    11483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11484 | 81> H 7.46617900 -1.05665300 -2.26107700 
    11485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11486 | 82> H 9.09450300 1.96470400 -0.82855200 
    11487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11488 | 83> H 7.82798800 2.44128000 0.30484200 
    11489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11490 | 84> H 7.58144600 2.63486700 -1.44293200 
    11491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11492 | 85> H 3.21872700 6.41368600 1.40342200 
    11493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11494 | 86> H 2.41353800 7.84620000 0.75903000 
    11495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11496 | 87> H 3.09605500 6.65564900 -0.35084100 
    11497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11498 | 88> H 1.11418700 5.90315100 2.78039400 
    11499 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11500 | 89> H 0.40735700 7.39175700 2.12532600 
    11501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11502 | 90> H -0.47458700 5.86399700 2.00729400 
    11503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11504 | 91> H 0.81221700 6.49264600 -1.51473900 
    11505 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11506 | 92> H 0.23746000 7.74110000 -0.39424300 
    11507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11508 | 93> H -0.65638300 6.22683900 -0.56804900 
    11509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11510 | 94> H -6.40889500 1.73494900 -0.23535300 
    11511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11512 | 95> H -2.59309500 3.69859700 -0.13318200 
    11513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11514 | 96> H -3.29359200 -3.78717000 0.10968800 
    11515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11516 | 97> H -5.51871700 -4.72970000 0.13894100 
    11517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11518 | 98> H -7.28184000 -0.81820100 -0.16932400 
    11519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11520 | 99> H -6.90058700 3.52975300 -1.57222500 
    11521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11522 |100> H -6.69672300 5.28523300 -1.54881500 
    11523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11524 |101> H -5.52625000 4.26523100 -2.40564700 
    11525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11526 |102> H -5.65820700 4.29597600 1.93795400 
    11527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11528 |103> H -6.97973000 3.54830000 1.03293700 
    11529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11530 |104> H -6.77425900 5.30328500 0.99736500 
    11531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11532 |105> H -3.72896100 5.45211600 0.70328000 
    11533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11534 |106> H -3.67298300 5.43806500 -1.07143600 
    11535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11536 |107> H -4.91319800 6.37097400 -0.22943200 
    11537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11538 |108> H -9.11455200 -4.81896600 1.33842100 
    11539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11540 |109> H -8.04483800 -3.67640000 2.17176100 
    11541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11542 |110> H -7.37428900 -5.11859200 1.40008600 
    11543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11544 |111> H -9.07644200 -5.00429400 -1.20303300 
    11545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11546 |112> H -8.00853300 -3.96496700 -2.16432200 
    11547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11548 |113> H -7.32964800 -5.27989100 -1.19745400 
    11549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11550 |114> H -10.08398300 -3.04029400 -0.07718600 
    11551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11552 |115> H -9.11109300 -1.82050700 0.74904100 
    11553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11554 |116> H -9.08475200 -1.93288000 -1.02203000 
    11555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11556 |117> H 3.95930500 -4.95503300 0.77946000 
    11557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11558 |118> H 4.26217700 -5.77400800 3.12172200 
    11559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11560 |119> H 3.69117200 -4.29107500 5.03253300 
    11561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11562 |120> H 2.82239700 -2.00182000 4.60765400 
    11563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11564 |121> H 2.52441400 -1.19838800 2.29470900 
    11565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11566 |122> * 
    11567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11568 |123> 
    11569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11570 |124> 
    11571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11572 |125> 
    11573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11574 the following data has been read: error, multiplicity, opt_steps 
    11575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11576 an error occured while reading the ORCA output file 
    11577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11578 last line read: 
    11579 \-------------------------------------------------------------------------------- 
    11580  
    11581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11582 the following data has been read: error, multiplicity, opt_steps, 
    11583 scf_energy, n_alpha, n_beta 
    11584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11585 INPUT FILE 
    11586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11587  
    11588 ================================================================================ 
    11589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11590 NAME = hxf.inp 
    11591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11592 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    11593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11594 | 2> %maxcore 230000 
    11595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11596 | 3> %pal nprocs 24 end 
    11597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11598 | 4> %basis 
    11599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11600 | 5> end 
    11601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11602 | 6> %tddft 
    11603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11604 | 7> nroots=5 
    11605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11606 | 8> TDA false 
    11607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11608 | 9> dosoc true 
    11609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11610 | 10> printlevel 3 
    11611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11612 | 11> end 
    11613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11614 | 12> * xyz 0 1 
    11615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11616 | 13> C 1.64409500 4.31967000 0.47598700 
    11617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11618 | 14> C 2.88006300 3.66435400 0.31572700 
    11619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11620 | 15> C 2.91705300 2.29386800 0.06506300 
    11621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11622 | 16> C 1.69069100 1.60259600 -0.02634400 
    11623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11624 | 17> C 0.42531800 2.18581300 0.08936900 
    11625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11626 | 18> C 0.45737000 3.57015100 0.36026900 
    11627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11628 | 19> C 3.96753200 1.30283700 -0.14268100 
    11629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11630 | 20> C 3.30955600 0.06783600 -0.33624500 
    11631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11632 | 21> N 1.93184300 0.25723600 -0.26083200 
    11633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11634 | 22> C 5.36247800 1.33320100 -0.18527700 
    11635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11636 | 23> C 6.09374300 0.15731200 -0.42307300 
    11637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11638 | 24> C 5.39015300 -1.04960500 -0.61101800 
    11639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11640 | 25> C 3.99388300 -1.12086700 -0.56238500 
    11641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11642 | 26> C 0.95279800 -0.71432400 -0.39652900 
    11643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11644 | 27> C 1.32317300 -2.05141500 -0.64944600 
    11645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11646 | 28> C 0.28775000 -2.97355000 -0.84934100 
    11647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11648 | 29> C -1.04713500 -2.62353800 -0.73129800 
    11649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11650 | 30> C -1.40323200 -1.30278400 -0.40318500 
    11651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11652 | 31> C -0.40535300 -0.29009800 -0.28388400 
    11653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11654 | 32> C 1.55478200 5.83184700 0.77225400 
    11655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11656 | 33> C 7.63429500 0.14147500 -0.48630500 
    11657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11658 | 34> C 8.18484100 -0.81274900 0.60032900 
    11659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11660 | 35> C 8.08751900 -0.35258800 -1.88084900 
    11661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11662 | 36> C 8.24369400 1.53634100 -0.24954900 
    11663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11664 | 37> C 2.94211500 6.49684300 0.85572200 
    11665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11666 | 38> C 0.83672700 6.05313300 2.12483300 
    11667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11668 | 39> C 0.75745200 6.53455000 -0.35236100 
    11669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11670 | 40> B -0.76703000 1.20971400 -0.10601300 
    11671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11672 | 41> N -2.73864100 -0.93134000 -0.22992400 
    11673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11674 | 42> C -3.91673100 -1.72137200 -0.14115800 
    11675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11676 | 43> C -5.03918500 -0.85873000 -0.14440200 
    11677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11678 | 44> C -4.53452700 0.50156700 -0.18992200 
    11679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11680 | 45> C -3.12777300 0.40937000 -0.20496000 
    11681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11682 | 46> C -5.12531800 1.75829900 -0.20162400 
    11683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11684 | 47> C -4.32773200 2.92206900 -0.22179400 
    11685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11686 | 48> C -2.93472700 2.77288000 -0.20487900 
    11687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11688 | 49> C -2.27686400 1.51994600 -0.18055300 
    11689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11690 | 50> C -4.10754500 -3.09581600 0.02148300 
    11691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11692 | 51> C -5.41155700 -3.57900500 0.11093100 
    11693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11694 | 52> C -6.54907000 -2.74784700 0.05980000 
    11695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11696 | 53> C -6.33569700 -1.37145000 -0.05627500 
    11697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11698 | 54> C -5.01719300 4.30085100 -0.25431400 
    11699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11700 | 55> C -5.89419000 4.40912300 -1.52446000 
    11701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11702 | 56> C -5.90947700 4.46193300 0.99949800 
    11703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11704 | 57> C -4.00789400 5.46482500 -0.27240000 
    11705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11706 | 58> C -7.95413800 -3.37105400 0.15258800 
    11707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11708 | 59> C -8.09302800 -4.14329100 1.48610200 
    11709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11710 | 60> C -8.16178600 -4.34816800 -1.02887900 
    11711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11712 | 61> C -9.06798200 -2.30852100 0.09733400 
    11713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11714 | 62> P 3.04684700 -2.65826800 -0.78634600 
    11715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11716 | 63> C 3.33071900 -3.62300600 0.76076000 
    11717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11718 | 64> C 3.86809900 -4.91240500 0.69724300 
    11719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11720 | 65> C 4.09252000 -5.63509900 1.87066900 
    11721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11722 | 66> C 3.78173600 -5.07452700 3.10958300 
    11723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11724 | 67> C 3.24373200 -3.78670200 3.17783700 
    11725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11726 | 68> C 3.01853200 -3.06264000 2.00889200 
    11727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11728 | 69> S 3.45847100 -3.68798600 -2.42240900 
    11729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11730 | 70> H 3.80892100 4.21743600 0.39053100 
    11731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11732 | 71> H -0.48484500 4.08660600 0.50139500 
    11733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11734 | 72> H 5.87522000 2.27602400 -0.03652800 
    11735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11736 | 73> H 5.93914100 -1.96351600 -0.81300900 
    11737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11738 | 74> H 0.54129700 -3.99257600 -1.12671400 
    11739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11740 | 75> H -1.80125600 -3.36276400 -0.95011000 
    11741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11742 | 76> H 9.27972100 -0.83729900 0.56536700 
    11743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11744 | 77> H 7.88399800 -0.48307600 1.60018100 
    11745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11746 | 78> H 7.82589300 -1.83696900 0.46476200 
    11747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11748 | 79> H 9.18155200 -0.37521800 -1.93824600 
    11749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11750 | 80> H 7.71890800 0.31038000 -2.67015200 
    11751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11752 | 81> H 7.72186200 -1.36041900 -2.09628500 
    11753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11754 | 82> H 9.33514500 1.47328900 -0.30196900 
    11755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11756 | 83> H 7.98436700 1.93352700 0.73751800 
    11757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11758 | 84> H 7.92041800 2.25824000 -1.00675900 
    11759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11760 | 85> H 3.55357700 6.06872500 1.65689200 
    11761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11762 | 86> H 2.82598000 7.56460600 1.06681500 
    11763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11764 | 87> H 3.49562200 6.40640500 -0.08474400 
    11765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11766 | 88> H 1.38568300 5.57498800 2.94261700 
    11767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11768 | 89> H 0.76170700 7.12380300 2.34596700 
    11769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11770 | 90> H -0.17740200 5.64323100 2.12046100 
    11771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11772 | 91> H 1.24226800 6.39187500 -1.32353400 
    11773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11774 | 92> H 0.69299000 7.61130600 -0.15906300 
    11775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11776 | 93> H -0.26373300 6.15052400 -0.43026000 
    11777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11778 | 94> H -6.20817200 1.84066800 -0.19946400 
    11779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11780 | 95> H -2.31962400 3.66160200 -0.22504900 
    11781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11782 | 96> H -3.28500400 -3.78914500 0.12133900 
    11783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11784 | 97> H -5.54037700 -4.64957700 0.23480500 
    11785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11786 | 98> H -7.17072200 -0.68067300 -0.06543100 
    11787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11788 | 99> H -6.66543200 3.63372300 -1.55502300 
    11789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11790 |100> H -6.39886200 5.38118900 -1.55873300 
    11791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11792 |101> H -5.28599500 4.30970100 -2.42932600 
    11793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11794 |102> H -5.31303500 4.39720000 1.91536600 
    11795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11796 |103> H -6.68420900 3.69112700 1.05177100 
    11797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11798 |104> H -6.41126500 5.43602600 0.98848500 
    11799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11800 |105> H -3.37389500 5.46902200 0.62044900 
    11801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11802 |106> H -3.36039000 5.43069500 -1.15470800 
    11803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11804 |107> H -4.54644300 6.41758700 -0.29671100 
    11805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11806 |108> H -9.09080900 -4.58918900 1.56558600 
    11807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11808 |109> H -7.94978600 -3.47567200 2.34188100 
    11809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11810 |110> H -7.36165100 -4.95264000 1.56880400 
    11811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11812 |111> H -9.15405400 -4.80968600 -0.97247900 
    11813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11814 |112> H -8.08400100 -3.82537000 -1.98764700 
    11815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11816 |113> H -7.42023200 -5.15249800 -1.02683600 
    11817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11818 |114> H -10.04592100 -2.79636400 0.15904900 
    11819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11820 |115> H -9.00007200 -1.60179900 0.93100900 
    11821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11822 |116> H -9.04272600 -1.73948800 -0.83784000 
    11823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11824 |117> H 4.10203900 -5.33735500 -0.27421900 
    11825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11826 |118> H 4.50903000 -6.63656700 1.81428700 
    11827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11828 |119> H 3.95621500 -5.63840900 4.02143900 
    11829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11830 |120> H 2.99892500 -3.34763200 4.14052900 
    11831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11832 |121> H 2.59819800 -2.06290200 2.07133700 
    11833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11834 |122> * 
    11835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11836 |123> 
    11837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11838 |124> 
    11839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11840 |125> 
    11841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11842 the following data has been read: error, multiplicity, opt_steps, 
    11843 scf_energy, n_alpha, n_beta 
    11844 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    11845 error while parsing Q-Chem output 
    11846 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    11847 last line read: * O R C A * 
    11848  
    11849 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    11850 the following data has been read: error, multiplicity, opt_steps, 
    11851 scf_energy, n_alpha, n_beta 
    11852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11853 an error occured while reading the ORCA output file 
    11854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11855 last line read: 
    11856 \-------------------------------------------------------------------------------- 
    11857  
    11858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11859 the following data has been read: error, multiplicity, opt_steps, 
    11860 scf_energy, n_alpha, n_beta 
    11861  
    11862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11863 an error occured while reading the ORCA output file 
    11864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11865 last line read: 
    11866 \-------------------------------------------------------------------------------- 
    11867  
    11868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11869 the following data has been read: error, multiplicity, opt_steps, 
    11870 scf_energy, n_alpha, n_beta 
    11871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11872 INPUT FILE 
    11873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11874  
    11875 ================================================================================ 
    11876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11877 NAME = hxf.inp 
    11878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11879 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    11880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11881 | 2> %maxcore 230000 
    11882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11883 | 3> %pal nprocs 24 end 
    11884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11885 | 4> %basis 
    11886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11887 | 5> end 
    11888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11889 | 6> %tddft 
    11890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11891 | 7> nroots=5 
    11892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11893 | 8> TDA false 
    11894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11895 | 9> dosoc true 
    11896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11897 | 10> printlevel 3 
    11898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11899 | 11> end 
    11900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11901 | 12> * xyz 0 1 
    11902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11903 | 13> C 1.64409500 4.31967000 0.47598700 
    11904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11905 | 14> C 2.88006300 3.66435400 0.31572700 
    11906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11907 | 15> C 2.91705300 2.29386800 0.06506300 
    11908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11909 | 16> C 1.69069100 1.60259600 -0.02634400 
    11910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11911 | 17> C 0.42531800 2.18581300 0.08936900 
    11912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11913 | 18> C 0.45737000 3.57015100 0.36026900 
    11914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11915 | 19> C 3.96753200 1.30283700 -0.14268100 
    11916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11917 | 20> C 3.30955600 0.06783600 -0.33624500 
    11918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11919 | 21> N 1.93184300 0.25723600 -0.26083200 
    11920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11921 | 22> C 5.36247800 1.33320100 -0.18527700 
    11922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11923 | 23> C 6.09374300 0.15731200 -0.42307300 
    11924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11925 | 24> C 5.39015300 -1.04960500 -0.61101800 
    11926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11927 | 25> C 3.99388300 -1.12086700 -0.56238500 
    11928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11929 | 26> C 0.95279800 -0.71432400 -0.39652900 
    11930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11931 | 27> C 1.32317300 -2.05141500 -0.64944600 
    11932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11933 | 28> C 0.28775000 -2.97355000 -0.84934100 
    11934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11935 | 29> C -1.04713500 -2.62353800 -0.73129800 
    11936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11937 | 30> C -1.40323200 -1.30278400 -0.40318500 
    11938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11939 | 31> C -0.40535300 -0.29009800 -0.28388400 
    11940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11941 | 32> C 1.55478200 5.83184700 0.77225400 
    11942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11943 | 33> C 7.63429500 0.14147500 -0.48630500 
    11944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11945 | 34> C 8.18484100 -0.81274900 0.60032900 
    11946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11947 | 35> C 8.08751900 -0.35258800 -1.88084900 
    11948 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11949 | 36> C 8.24369400 1.53634100 -0.24954900 
    11950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11951 | 37> C 2.94211500 6.49684300 0.85572200 
    11952 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11953 | 38> C 0.83672700 6.05313300 2.12483300 
    11954 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11955 | 39> C 0.75745200 6.53455000 -0.35236100 
    11956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11957 | 40> B -0.76703000 1.20971400 -0.10601300 
    11958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11959 | 41> N -2.73864100 -0.93134000 -0.22992400 
    11960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11961 | 42> C -3.91673100 -1.72137200 -0.14115800 
    11962 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11963 | 43> C -5.03918500 -0.85873000 -0.14440200 
    11964 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11965 | 44> C -4.53452700 0.50156700 -0.18992200 
    11966 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11967 | 45> C -3.12777300 0.40937000 -0.20496000 
    11968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11969 | 46> C -5.12531800 1.75829900 -0.20162400 
    11970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11971 | 47> C -4.32773200 2.92206900 -0.22179400 
    11972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11973 | 48> C -2.93472700 2.77288000 -0.20487900 
    11974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11975 | 49> C -2.27686400 1.51994600 -0.18055300 
    11976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11977 | 50> C -4.10754500 -3.09581600 0.02148300 
    11978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11979 | 51> C -5.41155700 -3.57900500 0.11093100 
    11980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11981 | 52> C -6.54907000 -2.74784700 0.05980000 
    11982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11983 | 53> C -6.33569700 -1.37145000 -0.05627500 
    11984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11985 | 54> C -5.01719300 4.30085100 -0.25431400 
    11986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11987 | 55> C -5.89419000 4.40912300 -1.52446000 
    11988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11989 | 56> C -5.90947700 4.46193300 0.99949800 
    11990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11991 | 57> C -4.00789400 5.46482500 -0.27240000 
    11992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11993 | 58> C -7.95413800 -3.37105400 0.15258800 
    11994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11995 | 59> C -8.09302800 -4.14329100 1.48610200 
    11996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11997 | 60> C -8.16178600 -4.34816800 -1.02887900 
    11998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    11999 | 61> C -9.06798200 -2.30852100 0.09733400 
    12000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12001 | 62> P 3.04684700 -2.65826800 -0.78634600 
    12002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12003 | 63> C 3.33071900 -3.62300600 0.76076000 
    12004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12005 | 64> C 3.86809900 -4.91240500 0.69724300 
    12006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12007 | 65> C 4.09252000 -5.63509900 1.87066900 
    12008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12009 | 66> C 3.78173600 -5.07452700 3.10958300 
    12010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12011 | 67> C 3.24373200 -3.78670200 3.17783700 
    12012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12013 | 68> C 3.01853200 -3.06264000 2.00889200 
    12014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12015 | 69> S 3.45847100 -3.68798600 -2.42240900 
    12016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12017 | 70> H 3.80892100 4.21743600 0.39053100 
    12018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12019 | 71> H -0.48484500 4.08660600 0.50139500 
    12020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12021 | 72> H 5.87522000 2.27602400 -0.03652800 
    12022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12023 | 73> H 5.93914100 -1.96351600 -0.81300900 
    12024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12025 | 74> H 0.54129700 -3.99257600 -1.12671400 
    12026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12027 | 75> H -1.80125600 -3.36276400 -0.95011000 
    12028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12029 | 76> H 9.27972100 -0.83729900 0.56536700 
    12030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12031 | 77> H 7.88399800 -0.48307600 1.60018100 
    12032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12033 | 78> H 7.82589300 -1.83696900 0.46476200 
    12034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12035 | 79> H 9.18155200 -0.37521800 -1.93824600 
    12036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12037 | 80> H 7.71890800 0.31038000 -2.67015200 
    12038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12039 | 81> H 7.72186200 -1.36041900 -2.09628500 
    12040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12041 | 82> H 9.33514500 1.47328900 -0.30196900 
    12042 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12043 | 83> H 7.98436700 1.93352700 0.73751800 
    12044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12045 | 84> H 7.92041800 2.25824000 -1.00675900 
    12046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12047 | 85> H 3.55357700 6.06872500 1.65689200 
    12048 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12049 | 86> H 2.82598000 7.56460600 1.06681500 
    12050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12051 | 87> H 3.49562200 6.40640500 -0.08474400 
    12052 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12053 | 88> H 1.38568300 5.57498800 2.94261700 
    12054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12055 | 89> H 0.76170700 7.12380300 2.34596700 
    12056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12057 | 90> H -0.17740200 5.64323100 2.12046100 
    12058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12059 | 91> H 1.24226800 6.39187500 -1.32353400 
    12060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12061 | 92> H 0.69299000 7.61130600 -0.15906300 
    12062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12063 | 93> H -0.26373300 6.15052400 -0.43026000 
    12064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12065 | 94> H -6.20817200 1.84066800 -0.19946400 
    12066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12067 | 95> H -2.31962400 3.66160200 -0.22504900 
    12068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12069 | 96> H -3.28500400 -3.78914500 0.12133900 
    12070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12071 | 97> H -5.54037700 -4.64957700 0.23480500 
    12072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12073 | 98> H -7.17072200 -0.68067300 -0.06543100 
    12074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12075 | 99> H -6.66543200 3.63372300 -1.55502300 
    12076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12077 |100> H -6.39886200 5.38118900 -1.55873300 
    12078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12079 |101> H -5.28599500 4.30970100 -2.42932600 
    12080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12081 |102> H -5.31303500 4.39720000 1.91536600 
    12082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12083 |103> H -6.68420900 3.69112700 1.05177100 
    12084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12085 |104> H -6.41126500 5.43602600 0.98848500 
    12086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12087 |105> H -3.37389500 5.46902200 0.62044900 
    12088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12089 |106> H -3.36039000 5.43069500 -1.15470800 
    12090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12091 |107> H -4.54644300 6.41758700 -0.29671100 
    12092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12093 |108> H -9.09080900 -4.58918900 1.56558600 
    12094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12095 |109> H -7.94978600 -3.47567200 2.34188100 
    12096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12097 |110> H -7.36165100 -4.95264000 1.56880400 
    12098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12099 |111> H -9.15405400 -4.80968600 -0.97247900 
    12100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12101 |112> H -8.08400100 -3.82537000 -1.98764700 
    12102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12103 |113> H -7.42023200 -5.15249800 -1.02683600 
    12104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12105 |114> H -10.04592100 -2.79636400 0.15904900 
    12106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12107 |115> H -9.00007200 -1.60179900 0.93100900 
    12108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12109 |116> H -9.04272600 -1.73948800 -0.83784000 
    12110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12111 |117> H 4.10203900 -5.33735500 -0.27421900 
    12112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12113 |118> H 4.50903000 -6.63656700 1.81428700 
    12114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12115 |119> H 3.95621500 -5.63840900 4.02143900 
    12116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12117 |120> H 2.99892500 -3.34763200 4.14052900 
    12118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12119 |121> H 2.59819800 -2.06290200 2.07133700 
    12120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12121 |122> * 
    12122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12123 |123> 
    12124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12125 |124> 
    12126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12127 |125> 
    12128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12129 the following data has been read: error, multiplicity, opt_steps, 
    12130 scf_energy, n_alpha, n_beta 
    12131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12132 an error occured while reading the ORCA output file 
    12133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12134 last line read: 
    12135 \-------------------------------------------------------------------------------- 
    12136  
    12137 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12138 the following data has been read: error, multiplicity, opt_steps, 
    12139 scf_energy, n_alpha, n_beta 
    12140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12141 INPUT FILE 
    12142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12143  
    12144 ================================================================================ 
    12145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12146 NAME = hxf.inp 
    12147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12148 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    12149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12150 | 2> %maxcore 230000 
    12151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12152 | 3> %pal nprocs 24 end 
    12153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12154 | 4> %basis 
    12155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12156 | 5> end 
    12157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12158 | 6> %tddft 
    12159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12160 | 7> nroots=5 
    12161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12162 | 8> TDA false 
    12163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12164 | 9> dosoc true 
    12165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12166 | 10> printlevel 3 
    12167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12168 | 11> end 
    12169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12170 | 12> * xyz 0 1 
    12171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12172 | 13> C 1.64409500 4.31967000 0.47598700 
    12173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12174 | 14> C 2.88006300 3.66435400 0.31572700 
    12175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12176 | 15> C 2.91705300 2.29386800 0.06506300 
    12177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12178 | 16> C 1.69069100 1.60259600 -0.02634400 
    12179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12180 | 17> C 0.42531800 2.18581300 0.08936900 
    12181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12182 | 18> C 0.45737000 3.57015100 0.36026900 
    12183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12184 | 19> C 3.96753200 1.30283700 -0.14268100 
    12185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12186 | 20> C 3.30955600 0.06783600 -0.33624500 
    12187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12188 | 21> N 1.93184300 0.25723600 -0.26083200 
    12189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12190 | 22> C 5.36247800 1.33320100 -0.18527700 
    12191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12192 | 23> C 6.09374300 0.15731200 -0.42307300 
    12193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12194 | 24> C 5.39015300 -1.04960500 -0.61101800 
    12195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12196 | 25> C 3.99388300 -1.12086700 -0.56238500 
    12197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12198 | 26> C 0.95279800 -0.71432400 -0.39652900 
    12199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12200 | 27> C 1.32317300 -2.05141500 -0.64944600 
    12201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12202 | 28> C 0.28775000 -2.97355000 -0.84934100 
    12203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12204 | 29> C -1.04713500 -2.62353800 -0.73129800 
    12205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12206 | 30> C -1.40323200 -1.30278400 -0.40318500 
    12207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12208 | 31> C -0.40535300 -0.29009800 -0.28388400 
    12209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12210 | 32> C 1.55478200 5.83184700 0.77225400 
    12211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12212 | 33> C 7.63429500 0.14147500 -0.48630500 
    12213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12214 | 34> C 8.18484100 -0.81274900 0.60032900 
    12215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12216 | 35> C 8.08751900 -0.35258800 -1.88084900 
    12217 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12218 | 36> C 8.24369400 1.53634100 -0.24954900 
    12219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12220 | 37> C 2.94211500 6.49684300 0.85572200 
    12221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12222 | 38> C 0.83672700 6.05313300 2.12483300 
    12223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12224 | 39> C 0.75745200 6.53455000 -0.35236100 
    12225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12226 | 40> B -0.76703000 1.20971400 -0.10601300 
    12227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12228 | 41> N -2.73864100 -0.93134000 -0.22992400 
    12229 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12230 | 42> C -3.91673100 -1.72137200 -0.14115800 
    12231 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12232 | 43> C -5.03918500 -0.85873000 -0.14440200 
    12233 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12234 | 44> C -4.53452700 0.50156700 -0.18992200 
    12235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12236 | 45> C -3.12777300 0.40937000 -0.20496000 
    12237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12238 | 46> C -5.12531800 1.75829900 -0.20162400 
    12239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12240 | 47> C -4.32773200 2.92206900 -0.22179400 
    12241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12242 | 48> C -2.93472700 2.77288000 -0.20487900 
    12243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12244 | 49> C -2.27686400 1.51994600 -0.18055300 
    12245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12246 | 50> C -4.10754500 -3.09581600 0.02148300 
    12247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12248 | 51> C -5.41155700 -3.57900500 0.11093100 
    12249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12250 | 52> C -6.54907000 -2.74784700 0.05980000 
    12251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12252 | 53> C -6.33569700 -1.37145000 -0.05627500 
    12253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12254 | 54> C -5.01719300 4.30085100 -0.25431400 
    12255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12256 | 55> C -5.89419000 4.40912300 -1.52446000 
    12257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12258 | 56> C -5.90947700 4.46193300 0.99949800 
    12259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12260 | 57> C -4.00789400 5.46482500 -0.27240000 
    12261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12262 | 58> C -7.95413800 -3.37105400 0.15258800 
    12263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12264 | 59> C -8.09302800 -4.14329100 1.48610200 
    12265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12266 | 60> C -8.16178600 -4.34816800 -1.02887900 
    12267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12268 | 61> C -9.06798200 -2.30852100 0.09733400 
    12269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12270 | 62> P 3.04684700 -2.65826800 -0.78634600 
    12271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12272 | 63> C 3.33071900 -3.62300600 0.76076000 
    12273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12274 | 64> C 3.86809900 -4.91240500 0.69724300 
    12275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12276 | 65> C 4.09252000 -5.63509900 1.87066900 
    12277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12278 | 66> C 3.78173600 -5.07452700 3.10958300 
    12279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12280 | 67> C 3.24373200 -3.78670200 3.17783700 
    12281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12282 | 68> C 3.01853200 -3.06264000 2.00889200 
    12283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12284 | 69> S 3.45847100 -3.68798600 -2.42240900 
    12285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12286 | 70> H 3.80892100 4.21743600 0.39053100 
    12287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12288 | 71> H -0.48484500 4.08660600 0.50139500 
    12289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12290 | 72> H 5.87522000 2.27602400 -0.03652800 
    12291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12292 | 73> H 5.93914100 -1.96351600 -0.81300900 
    12293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12294 | 74> H 0.54129700 -3.99257600 -1.12671400 
    12295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12296 | 75> H -1.80125600 -3.36276400 -0.95011000 
    12297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12298 | 76> H 9.27972100 -0.83729900 0.56536700 
    12299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12300 | 77> H 7.88399800 -0.48307600 1.60018100 
    12301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12302 | 78> H 7.82589300 -1.83696900 0.46476200 
    12303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12304 | 79> H 9.18155200 -0.37521800 -1.93824600 
    12305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12306 | 80> H 7.71890800 0.31038000 -2.67015200 
    12307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12308 | 81> H 7.72186200 -1.36041900 -2.09628500 
    12309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12310 | 82> H 9.33514500 1.47328900 -0.30196900 
    12311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12312 | 83> H 7.98436700 1.93352700 0.73751800 
    12313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12314 | 84> H 7.92041800 2.25824000 -1.00675900 
    12315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12316 | 85> H 3.55357700 6.06872500 1.65689200 
    12317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12318 | 86> H 2.82598000 7.56460600 1.06681500 
    12319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12320 | 87> H 3.49562200 6.40640500 -0.08474400 
    12321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12322 | 88> H 1.38568300 5.57498800 2.94261700 
    12323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12324 | 89> H 0.76170700 7.12380300 2.34596700 
    12325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12326 | 90> H -0.17740200 5.64323100 2.12046100 
    12327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12328 | 91> H 1.24226800 6.39187500 -1.32353400 
    12329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12330 | 92> H 0.69299000 7.61130600 -0.15906300 
    12331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12332 | 93> H -0.26373300 6.15052400 -0.43026000 
    12333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12334 | 94> H -6.20817200 1.84066800 -0.19946400 
    12335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12336 | 95> H -2.31962400 3.66160200 -0.22504900 
    12337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12338 | 96> H -3.28500400 -3.78914500 0.12133900 
    12339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12340 | 97> H -5.54037700 -4.64957700 0.23480500 
    12341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12342 | 98> H -7.17072200 -0.68067300 -0.06543100 
    12343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12344 | 99> H -6.66543200 3.63372300 -1.55502300 
    12345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12346 |100> H -6.39886200 5.38118900 -1.55873300 
    12347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12348 |101> H -5.28599500 4.30970100 -2.42932600 
    12349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12350 |102> H -5.31303500 4.39720000 1.91536600 
    12351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12352 |103> H -6.68420900 3.69112700 1.05177100 
    12353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12354 |104> H -6.41126500 5.43602600 0.98848500 
    12355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12356 |105> H -3.37389500 5.46902200 0.62044900 
    12357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12358 |106> H -3.36039000 5.43069500 -1.15470800 
    12359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12360 |107> H -4.54644300 6.41758700 -0.29671100 
    12361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12362 |108> H -9.09080900 -4.58918900 1.56558600 
    12363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12364 |109> H -7.94978600 -3.47567200 2.34188100 
    12365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12366 |110> H -7.36165100 -4.95264000 1.56880400 
    12367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12368 |111> H -9.15405400 -4.80968600 -0.97247900 
    12369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12370 |112> H -8.08400100 -3.82537000 -1.98764700 
    12371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12372 |113> H -7.42023200 -5.15249800 -1.02683600 
    12373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12374 |114> H -10.04592100 -2.79636400 0.15904900 
    12375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12376 |115> H -9.00007200 -1.60179900 0.93100900 
    12377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12378 |116> H -9.04272600 -1.73948800 -0.83784000 
    12379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12380 |117> H 4.10203900 -5.33735500 -0.27421900 
    12381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12382 |118> H 4.50903000 -6.63656700 1.81428700 
    12383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12384 |119> H 3.95621500 -5.63840900 4.02143900 
    12385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12386 |120> H 2.99892500 -3.34763200 4.14052900 
    12387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12388 |121> H 2.59819800 -2.06290200 2.07133700 
    12389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12390 |122> * 
    12391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12392 |123> 
    12393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12394 |124> 
    12395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12396 |125> 
    12397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12398 the following data has been read: error, multiplicity, opt_steps, 
    12399 scf_energy, n_alpha, n_beta 
    12400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12401 an error occured while reading the ORCA output file 
    12402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12403 last line read: 
    12404 \-------------------------------------------------------------------------------- 
    12405  
    12406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12407 the following data has been read: error, multiplicity, opt_steps 
    12408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12409 INPUT FILE 
    12410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12411  
    12412 ================================================================================ 
    12413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12414 NAME = hxf.inp 
    12415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12416 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    12417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12418 | 2> %maxcore 145000 
    12419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12420 | 3> %pal nprocs 12 end 
    12421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12422 | 4> %basis 
    12423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12424 | 5> end 
    12425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12426 | 6> %tddft 
    12427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12428 | 7> nroots=5 
    12429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12430 | 8> TDA false 
    12431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12432 | 9> dosoc true 
    12433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12434 | 10> printlevel 3 
    12435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12436 | 11> end 
    12437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12438 | 12> * xyz 0 1 
    12439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12440 | 13> C 1.35058200 4.52952000 0.37951100 
    12441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12442 | 14> C 2.60768600 3.91637200 0.21603000 
    12443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12444 | 15> C 2.69445100 2.53509200 0.05234800 
    12445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12446 | 16> C 1.49552000 1.78990100 0.05845800 
    12447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12448 | 17> C 0.20893200 2.32969400 0.15529000 
    12449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12450 | 18> C 0.19283900 3.72876800 0.33881700 
    12451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12452 | 19> C 3.77711900 1.57736500 -0.15307500 
    12453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12454 | 20> C 3.16650900 0.30688700 -0.22195000 
    12455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12456 | 21> N 1.78587100 0.44217000 -0.08916600 
    12457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12458 | 22> C 5.16317900 1.66030500 -0.30881400 
    12459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12460 | 23> C 5.92605300 0.50432800 -0.54671600 
    12461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12462 | 24> C 5.26829700 -0.74234000 -0.59972800 
    12463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12464 | 25> C 3.88894000 -0.86453300 -0.41529200 
    12465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12466 | 26> C 0.84058700 -0.56468300 -0.21658400 
    12467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12468 | 27> C 1.26203700 -1.89375100 -0.42602600 
    12469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12470 | 28> C 0.27414000 -2.84527300 -0.70284200 
    12471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12472 | 29> C -1.07555500 -2.53595500 -0.65248700 
    12473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12474 | 30> C -1.48870400 -1.23193300 -0.32268500 
    12475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12476 | 31> C -0.53224600 -0.18378200 -0.16432600 
    12477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12478 | 32> C 1.20651700 6.05098300 0.59578300 
    12479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12480 | 33> C 7.45296400 0.55164500 -0.75451700 
    12481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12482 | 34> C 8.14821800 -0.29776100 0.33596300 
    12483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12484 | 35> C 7.79880600 -0.02093500 -2.14970700 
    12485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12486 | 36> C 8.01129000 1.98488900 -0.67362500 
    12487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12488 | 37> C 2.56706600 6.77404500 0.60059000 
    12489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12490 | 38> C 0.52084100 6.31484800 1.95748400 
    12491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12492 | 39> C 0.34752300 6.66026800 -0.53770300 
    12493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12494 | 40> B -0.94897700 1.30499100 -0.01268400 
    12495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12496 | 41> N -2.84099100 -0.90790200 -0.19483600 
    12497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12498 | 42> C -3.99175100 -1.74061100 -0.15034800 
    12499 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12500 | 43> C -5.14378500 -0.91886600 -0.17912600 
    12501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12502 | 44> C -4.68732800 0.45889600 -0.19372700 
    12503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12504 | 45> C -3.27798900 0.41806600 -0.16878400 
    12505 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12506 | 46> C -5.32404800 1.69274600 -0.20835800 
    12507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12508 | 47> C -4.56957300 2.88485600 -0.19252500 
    12509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12510 | 48> C -3.17299400 2.78663000 -0.14105200 
    12511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12512 | 49> C -2.46869300 1.55903100 -0.11372000 
    12513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12514 | 50> C -4.13731800 -3.12293300 -0.00900900 
    12515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12516 | 51> C -5.42516300 -3.65363500 0.03195300 
    12517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12518 | 52> C -6.58998900 -2.86335300 -0.04822100 
    12519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12520 | 53> C -6.42313800 -1.47874600 -0.14013400 
    12521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12522 | 54> C -5.30800800 4.23810900 -0.22491600 
    12523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12524 | 55> C -6.15834800 4.33143500 -1.51422800 
    12525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12526 | 56> C -6.23509000 4.34937400 1.00894700 
    12527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12528 | 57> C -4.34157100 5.43775700 -0.20425100 
    12529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12530 | 58> C -7.97356700 -3.53847700 -0.01464400 
    12531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12532 | 59> C -8.13187400 -4.33553200 1.30195700 
    12533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12534 | 60> C -8.10121500 -4.50473700 -1.21631900 
    12535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12536 | 61> C -9.12306900 -2.51640000 -0.09629100 
    12537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12538 | 62> P 3.00377400 -2.44864300 -0.35025700 
    12539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12540 | 63> C 3.22864900 -3.03537700 1.38772100 
    12541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12542 | 64> C 3.71732900 -4.32289500 1.62943600 
    12543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12544 | 65> C 3.88272100 -4.77262600 2.94044100 
    12545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12546 | 66> C 3.56205300 -3.93991400 4.01275600 
    12547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12548 | 67> C 3.07351300 -2.65252100 3.77514000 
    12549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12550 | 68> C 2.90621400 -2.20005600 2.46776500 
    12551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12552 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    12553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12554 | 70> H 3.51363500 4.51113500 0.21836800 
    12555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12556 | 71> H -0.76511600 4.21923900 0.46392400 
    12557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12558 | 72> H 5.64327200 2.63044100 -0.25940600 
    12559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12560 | 73> H 5.83006700 -1.64968200 -0.79983000 
    12561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12562 | 74> H 0.58938100 -3.84728200 -0.98153400 
    12563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12564 | 75> H -1.79521600 -3.29277500 -0.92205700 
    12565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12566 | 76> H 9.23492300 -0.27943700 0.19690400 
    12567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12568 | 77> H 7.92707900 0.09032400 1.33569200 
    12569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12570 | 78> H 7.82694600 -1.34266500 0.30509100 
    12571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12572 | 79> H 8.88244700 -0.00005200 -2.31116800 
    12573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12574 | 80> H 7.32556700 0.56756900 -2.94233900 
    12575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12576 | 81> H 7.46617900 -1.05665300 -2.26107700 
    12577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12578 | 82> H 9.09450300 1.96470400 -0.82855200 
    12579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12580 | 83> H 7.82798800 2.44128000 0.30484200 
    12581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12582 | 84> H 7.58144600 2.63486700 -1.44293200 
    12583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12584 | 85> H 3.21872700 6.41368600 1.40342200 
    12585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12586 | 86> H 2.41353800 7.84620000 0.75903000 
    12587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12588 | 87> H 3.09605500 6.65564900 -0.35084100 
    12589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12590 | 88> H 1.11418700 5.90315100 2.78039400 
    12591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12592 | 89> H 0.40735700 7.39175700 2.12532600 
    12593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12594 | 90> H -0.47458700 5.86399700 2.00729400 
    12595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12596 | 91> H 0.81221700 6.49264600 -1.51473900 
    12597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12598 | 92> H 0.23746000 7.74110000 -0.39424300 
    12599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12600 | 93> H -0.65638300 6.22683900 -0.56804900 
    12601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12602 | 94> H -6.40889500 1.73494900 -0.23535300 
    12603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12604 | 95> H -2.59309500 3.69859700 -0.13318200 
    12605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12606 | 96> H -3.29359200 -3.78717000 0.10968800 
    12607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12608 | 97> H -5.51871700 -4.72970000 0.13894100 
    12609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12610 | 98> H -7.28184000 -0.81820100 -0.16932400 
    12611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12612 | 99> H -6.90058700 3.52975300 -1.57222500 
    12613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12614 |100> H -6.69672300 5.28523300 -1.54881500 
    12615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12616 |101> H -5.52625000 4.26523100 -2.40564700 
    12617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12618 |102> H -5.65820700 4.29597600 1.93795400 
    12619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12620 |103> H -6.97973000 3.54830000 1.03293700 
    12621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12622 |104> H -6.77425900 5.30328500 0.99736500 
    12623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12624 |105> H -3.72896100 5.45211600 0.70328000 
    12625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12626 |106> H -3.67298300 5.43806500 -1.07143600 
    12627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12628 |107> H -4.91319800 6.37097400 -0.22943200 
    12629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12630 |108> H -9.11455200 -4.81896600 1.33842100 
    12631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12632 |109> H -8.04483800 -3.67640000 2.17176100 
    12633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12634 |110> H -7.37428900 -5.11859200 1.40008600 
    12635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12636 |111> H -9.07644200 -5.00429400 -1.20303300 
    12637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12638 |112> H -8.00853300 -3.96496700 -2.16432200 
    12639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12640 |113> H -7.32964800 -5.27989100 -1.19745400 
    12641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12642 |114> H -10.08398300 -3.04029400 -0.07718600 
    12643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12644 |115> H -9.11109300 -1.82050700 0.74904100 
    12645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12646 |116> H -9.08475200 -1.93288000 -1.02203000 
    12647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12648 |117> H 3.95930500 -4.95503300 0.77946000 
    12649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12650 |118> H 4.26217700 -5.77400800 3.12172200 
    12651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12652 |119> H 3.69117200 -4.29107500 5.03253300 
    12653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12654 |120> H 2.82239700 -2.00182000 4.60765400 
    12655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12656 |121> H 2.52441400 -1.19838800 2.29470900 
    12657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12658 |122> * 
    12659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12660 |123> 
    12661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12662 |124> 
    12663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12664 |125> 
    12665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12666 the following data has been read: error, multiplicity, opt_steps 
    12667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12668 an error occured while reading the ORCA output file 
    12669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12670 last line read: 
    12671 \-------------------------------------------------------------------------------- 
    12672  
    12673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12674 the following data has been read: error, multiplicity, opt_steps, 
    12675 scf_energy, n_alpha, n_beta 
    12676 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12677 INPUT FILE 
    12678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12679  
    12680 ================================================================================ 
    12681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12682 NAME = hxf.inp 
    12683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12684 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    12685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12686 | 2> %maxcore 230000 
    12687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12688 | 3> %pal nprocs 24 end 
    12689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12690 | 4> %basis 
    12691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12692 | 5> end 
    12693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12694 | 6> %tddft 
    12695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12696 | 7> nroots=5 
    12697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12698 | 8> TDA false 
    12699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12700 | 9> dosoc true 
    12701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12702 | 10> printlevel 3 
    12703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12704 | 11> end 
    12705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12706 | 12> * xyz 0 1 
    12707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12708 | 13> C 1.64409500 4.31967000 0.47598700 
    12709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12710 | 14> C 2.88006300 3.66435400 0.31572700 
    12711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12712 | 15> C 2.91705300 2.29386800 0.06506300 
    12713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12714 | 16> C 1.69069100 1.60259600 -0.02634400 
    12715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12716 | 17> C 0.42531800 2.18581300 0.08936900 
    12717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12718 | 18> C 0.45737000 3.57015100 0.36026900 
    12719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12720 | 19> C 3.96753200 1.30283700 -0.14268100 
    12721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12722 | 20> C 3.30955600 0.06783600 -0.33624500 
    12723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12724 | 21> N 1.93184300 0.25723600 -0.26083200 
    12725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12726 | 22> C 5.36247800 1.33320100 -0.18527700 
    12727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12728 | 23> C 6.09374300 0.15731200 -0.42307300 
    12729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12730 | 24> C 5.39015300 -1.04960500 -0.61101800 
    12731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12732 | 25> C 3.99388300 -1.12086700 -0.56238500 
    12733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12734 | 26> C 0.95279800 -0.71432400 -0.39652900 
    12735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12736 | 27> C 1.32317300 -2.05141500 -0.64944600 
    12737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12738 | 28> C 0.28775000 -2.97355000 -0.84934100 
    12739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12740 | 29> C -1.04713500 -2.62353800 -0.73129800 
    12741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12742 | 30> C -1.40323200 -1.30278400 -0.40318500 
    12743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12744 | 31> C -0.40535300 -0.29009800 -0.28388400 
    12745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12746 | 32> C 1.55478200 5.83184700 0.77225400 
    12747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12748 | 33> C 7.63429500 0.14147500 -0.48630500 
    12749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12750 | 34> C 8.18484100 -0.81274900 0.60032900 
    12751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12752 | 35> C 8.08751900 -0.35258800 -1.88084900 
    12753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12754 | 36> C 8.24369400 1.53634100 -0.24954900 
    12755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12756 | 37> C 2.94211500 6.49684300 0.85572200 
    12757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12758 | 38> C 0.83672700 6.05313300 2.12483300 
    12759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12760 | 39> C 0.75745200 6.53455000 -0.35236100 
    12761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12762 | 40> B -0.76703000 1.20971400 -0.10601300 
    12763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12764 | 41> N -2.73864100 -0.93134000 -0.22992400 
    12765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12766 | 42> C -3.91673100 -1.72137200 -0.14115800 
    12767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12768 | 43> C -5.03918500 -0.85873000 -0.14440200 
    12769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12770 | 44> C -4.53452700 0.50156700 -0.18992200 
    12771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12772 | 45> C -3.12777300 0.40937000 -0.20496000 
    12773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12774 | 46> C -5.12531800 1.75829900 -0.20162400 
    12775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12776 | 47> C -4.32773200 2.92206900 -0.22179400 
    12777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12778 | 48> C -2.93472700 2.77288000 -0.20487900 
    12779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12780 | 49> C -2.27686400 1.51994600 -0.18055300 
    12781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12782 | 50> C -4.10754500 -3.09581600 0.02148300 
    12783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12784 | 51> C -5.41155700 -3.57900500 0.11093100 
    12785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12786 | 52> C -6.54907000 -2.74784700 0.05980000 
    12787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12788 | 53> C -6.33569700 -1.37145000 -0.05627500 
    12789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12790 | 54> C -5.01719300 4.30085100 -0.25431400 
    12791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12792 | 55> C -5.89419000 4.40912300 -1.52446000 
    12793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12794 | 56> C -5.90947700 4.46193300 0.99949800 
    12795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12796 | 57> C -4.00789400 5.46482500 -0.27240000 
    12797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12798 | 58> C -7.95413800 -3.37105400 0.15258800 
    12799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12800 | 59> C -8.09302800 -4.14329100 1.48610200 
    12801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12802 | 60> C -8.16178600 -4.34816800 -1.02887900 
    12803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12804 | 61> C -9.06798200 -2.30852100 0.09733400 
    12805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12806 | 62> P 3.04684700 -2.65826800 -0.78634600 
    12807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12808 | 63> C 3.33071900 -3.62300600 0.76076000 
    12809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12810 | 64> C 3.86809900 -4.91240500 0.69724300 
    12811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12812 | 65> C 4.09252000 -5.63509900 1.87066900 
    12813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12814 | 66> C 3.78173600 -5.07452700 3.10958300 
    12815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12816 | 67> C 3.24373200 -3.78670200 3.17783700 
    12817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12818 | 68> C 3.01853200 -3.06264000 2.00889200 
    12819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12820 | 69> S 3.45847100 -3.68798600 -2.42240900 
    12821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12822 | 70> H 3.80892100 4.21743600 0.39053100 
    12823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12824 | 71> H -0.48484500 4.08660600 0.50139500 
    12825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12826 | 72> H 5.87522000 2.27602400 -0.03652800 
    12827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12828 | 73> H 5.93914100 -1.96351600 -0.81300900 
    12829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12830 | 74> H 0.54129700 -3.99257600 -1.12671400 
    12831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12832 | 75> H -1.80125600 -3.36276400 -0.95011000 
    12833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12834 | 76> H 9.27972100 -0.83729900 0.56536700 
    12835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12836 | 77> H 7.88399800 -0.48307600 1.60018100 
    12837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12838 | 78> H 7.82589300 -1.83696900 0.46476200 
    12839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12840 | 79> H 9.18155200 -0.37521800 -1.93824600 
    12841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12842 | 80> H 7.71890800 0.31038000 -2.67015200 
    12843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12844 | 81> H 7.72186200 -1.36041900 -2.09628500 
    12845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12846 | 82> H 9.33514500 1.47328900 -0.30196900 
    12847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12848 | 83> H 7.98436700 1.93352700 0.73751800 
    12849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12850 | 84> H 7.92041800 2.25824000 -1.00675900 
    12851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12852 | 85> H 3.55357700 6.06872500 1.65689200 
    12853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12854 | 86> H 2.82598000 7.56460600 1.06681500 
    12855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12856 | 87> H 3.49562200 6.40640500 -0.08474400 
    12857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12858 | 88> H 1.38568300 5.57498800 2.94261700 
    12859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12860 | 89> H 0.76170700 7.12380300 2.34596700 
    12861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12862 | 90> H -0.17740200 5.64323100 2.12046100 
    12863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12864 | 91> H 1.24226800 6.39187500 -1.32353400 
    12865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12866 | 92> H 0.69299000 7.61130600 -0.15906300 
    12867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12868 | 93> H -0.26373300 6.15052400 -0.43026000 
    12869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12870 | 94> H -6.20817200 1.84066800 -0.19946400 
    12871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12872 | 95> H -2.31962400 3.66160200 -0.22504900 
    12873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12874 | 96> H -3.28500400 -3.78914500 0.12133900 
    12875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12876 | 97> H -5.54037700 -4.64957700 0.23480500 
    12877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12878 | 98> H -7.17072200 -0.68067300 -0.06543100 
    12879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12880 | 99> H -6.66543200 3.63372300 -1.55502300 
    12881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12882 |100> H -6.39886200 5.38118900 -1.55873300 
    12883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12884 |101> H -5.28599500 4.30970100 -2.42932600 
    12885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12886 |102> H -5.31303500 4.39720000 1.91536600 
    12887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12888 |103> H -6.68420900 3.69112700 1.05177100 
    12889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12890 |104> H -6.41126500 5.43602600 0.98848500 
    12891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12892 |105> H -3.37389500 5.46902200 0.62044900 
    12893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12894 |106> H -3.36039000 5.43069500 -1.15470800 
    12895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12896 |107> H -4.54644300 6.41758700 -0.29671100 
    12897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12898 |108> H -9.09080900 -4.58918900 1.56558600 
    12899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12900 |109> H -7.94978600 -3.47567200 2.34188100 
    12901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12902 |110> H -7.36165100 -4.95264000 1.56880400 
    12903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12904 |111> H -9.15405400 -4.80968600 -0.97247900 
    12905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12906 |112> H -8.08400100 -3.82537000 -1.98764700 
    12907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12908 |113> H -7.42023200 -5.15249800 -1.02683600 
    12909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12910 |114> H -10.04592100 -2.79636400 0.15904900 
    12911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12912 |115> H -9.00007200 -1.60179900 0.93100900 
    12913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12914 |116> H -9.04272600 -1.73948800 -0.83784000 
    12915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12916 |117> H 4.10203900 -5.33735500 -0.27421900 
    12917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12918 |118> H 4.50903000 -6.63656700 1.81428700 
    12919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12920 |119> H 3.95621500 -5.63840900 4.02143900 
    12921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12922 |120> H 2.99892500 -3.34763200 4.14052900 
    12923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12924 |121> H 2.59819800 -2.06290200 2.07133700 
    12925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12926 |122> * 
    12927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12928 |123> 
    12929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12930 |124> 
    12931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12932 |125> 
    12933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12934 the following data has been read: error, multiplicity, opt_steps, 
    12935 scf_energy, n_alpha, n_beta 
    12936 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    12937 error while parsing Q-Chem output 
    12938 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    12939 last line read: * O R C A * 
    12940  
    12941 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    12942 the following data has been read: error, multiplicity, opt_steps, 
    12943 scf_energy, n_alpha, n_beta 
    12944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12945 an error occured while reading the ORCA output file 
    12946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12947 last line read: 
    12948 \-------------------------------------------------------------------------------- 
    12949  
    12950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12951 the following data has been read: error, multiplicity, opt_steps, 
    12952 scf_energy, n_alpha, n_beta 
    12953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12954 INPUT FILE 
    12955  
    12956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12957 an error occured while reading the ORCA output file 
    12958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12959 last line read: 
    12960 \-------------------------------------------------------------------------------- 
    12961  
    12962 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12963 the following data has been read: error, multiplicity, opt_steps, 
    12964 scf_energy, n_alpha, n_beta 
    12965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12966 INPUT FILE 
    12967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12968  
    12969 ================================================================================ 
    12970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12971 NAME = hxf.inp 
    12972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12973 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    12974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12975 | 2> %maxcore 230000 
    12976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12977 | 3> %pal nprocs 24 end 
    12978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12979 | 4> %basis 
    12980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12981 | 5> end 
    12982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12983 | 6> %tddft 
    12984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12985 | 7> nroots=5 
    12986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12987 | 8> TDA false 
    12988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12989 | 9> dosoc true 
    12990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12991 | 10> printlevel 3 
    12992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12993 | 11> end 
    12994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12995 | 12> * xyz 0 1 
    12996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12997 | 13> C 1.64409500 4.31967000 0.47598700 
    12998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    12999 | 14> C 2.88006300 3.66435400 0.31572700 
    13000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13001 | 15> C 2.91705300 2.29386800 0.06506300 
    13002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13003 | 16> C 1.69069100 1.60259600 -0.02634400 
    13004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13005 | 17> C 0.42531800 2.18581300 0.08936900 
    13006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13007 | 18> C 0.45737000 3.57015100 0.36026900 
    13008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13009 | 19> C 3.96753200 1.30283700 -0.14268100 
    13010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13011 | 20> C 3.30955600 0.06783600 -0.33624500 
    13012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13013 | 21> N 1.93184300 0.25723600 -0.26083200 
    13014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13015 | 22> C 5.36247800 1.33320100 -0.18527700 
    13016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13017 | 23> C 6.09374300 0.15731200 -0.42307300 
    13018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13019 | 24> C 5.39015300 -1.04960500 -0.61101800 
    13020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13021 | 25> C 3.99388300 -1.12086700 -0.56238500 
    13022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13023 | 26> C 0.95279800 -0.71432400 -0.39652900 
    13024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13025 | 27> C 1.32317300 -2.05141500 -0.64944600 
    13026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13027 | 28> C 0.28775000 -2.97355000 -0.84934100 
    13028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13029 | 29> C -1.04713500 -2.62353800 -0.73129800 
    13030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13031 | 30> C -1.40323200 -1.30278400 -0.40318500 
    13032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13033 | 31> C -0.40535300 -0.29009800 -0.28388400 
    13034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13035 | 32> C 1.55478200 5.83184700 0.77225400 
    13036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13037 | 33> C 7.63429500 0.14147500 -0.48630500 
    13038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13039 | 34> C 8.18484100 -0.81274900 0.60032900 
    13040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13041 | 35> C 8.08751900 -0.35258800 -1.88084900 
    13042 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13043 | 36> C 8.24369400 1.53634100 -0.24954900 
    13044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13045 | 37> C 2.94211500 6.49684300 0.85572200 
    13046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13047 | 38> C 0.83672700 6.05313300 2.12483300 
    13048 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13049 | 39> C 0.75745200 6.53455000 -0.35236100 
    13050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13051 | 40> B -0.76703000 1.20971400 -0.10601300 
    13052 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13053 | 41> N -2.73864100 -0.93134000 -0.22992400 
    13054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13055 | 42> C -3.91673100 -1.72137200 -0.14115800 
    13056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13057 | 43> C -5.03918500 -0.85873000 -0.14440200 
    13058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13059 | 44> C -4.53452700 0.50156700 -0.18992200 
    13060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13061 | 45> C -3.12777300 0.40937000 -0.20496000 
    13062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13063 | 46> C -5.12531800 1.75829900 -0.20162400 
    13064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13065 | 47> C -4.32773200 2.92206900 -0.22179400 
    13066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13067 | 48> C -2.93472700 2.77288000 -0.20487900 
    13068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13069 | 49> C -2.27686400 1.51994600 -0.18055300 
    13070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13071 | 50> C -4.10754500 -3.09581600 0.02148300 
    13072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13073 | 51> C -5.41155700 -3.57900500 0.11093100 
    13074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13075 | 52> C -6.54907000 -2.74784700 0.05980000 
    13076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13077 | 53> C -6.33569700 -1.37145000 -0.05627500 
    13078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13079 | 54> C -5.01719300 4.30085100 -0.25431400 
    13080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13081 | 55> C -5.89419000 4.40912300 -1.52446000 
    13082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13083 | 56> C -5.90947700 4.46193300 0.99949800 
    13084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13085 | 57> C -4.00789400 5.46482500 -0.27240000 
    13086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13087 | 58> C -7.95413800 -3.37105400 0.15258800 
    13088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13089 | 59> C -8.09302800 -4.14329100 1.48610200 
    13090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13091 | 60> C -8.16178600 -4.34816800 -1.02887900 
    13092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13093 | 61> C -9.06798200 -2.30852100 0.09733400 
    13094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13095 | 62> P 3.04684700 -2.65826800 -0.78634600 
    13096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13097 | 63> C 3.33071900 -3.62300600 0.76076000 
    13098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13099 | 64> C 3.86809900 -4.91240500 0.69724300 
    13100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13101 | 65> C 4.09252000 -5.63509900 1.87066900 
    13102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13103 | 66> C 3.78173600 -5.07452700 3.10958300 
    13104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13105 | 67> C 3.24373200 -3.78670200 3.17783700 
    13106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13107 | 68> C 3.01853200 -3.06264000 2.00889200 
    13108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13109 | 69> S 3.45847100 -3.68798600 -2.42240900 
    13110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13111 | 70> H 3.80892100 4.21743600 0.39053100 
    13112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13113 | 71> H -0.48484500 4.08660600 0.50139500 
    13114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13115 | 72> H 5.87522000 2.27602400 -0.03652800 
    13116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13117 | 73> H 5.93914100 -1.96351600 -0.81300900 
    13118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13119 | 74> H 0.54129700 -3.99257600 -1.12671400 
    13120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13121 | 75> H -1.80125600 -3.36276400 -0.95011000 
    13122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13123 | 76> H 9.27972100 -0.83729900 0.56536700 
    13124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13125 | 77> H 7.88399800 -0.48307600 1.60018100 
    13126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13127 | 78> H 7.82589300 -1.83696900 0.46476200 
    13128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13129 | 79> H 9.18155200 -0.37521800 -1.93824600 
    13130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13131 | 80> H 7.71890800 0.31038000 -2.67015200 
    13132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13133 | 81> H 7.72186200 -1.36041900 -2.09628500 
    13134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13135 | 82> H 9.33514500 1.47328900 -0.30196900 
    13136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13137 | 83> H 7.98436700 1.93352700 0.73751800 
    13138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13139 | 84> H 7.92041800 2.25824000 -1.00675900 
    13140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13141 | 85> H 3.55357700 6.06872500 1.65689200 
    13142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13143 | 86> H 2.82598000 7.56460600 1.06681500 
    13144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13145 | 87> H 3.49562200 6.40640500 -0.08474400 
    13146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13147 | 88> H 1.38568300 5.57498800 2.94261700 
    13148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13149 | 89> H 0.76170700 7.12380300 2.34596700 
    13150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13151 | 90> H -0.17740200 5.64323100 2.12046100 
    13152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13153 | 91> H 1.24226800 6.39187500 -1.32353400 
    13154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13155 | 92> H 0.69299000 7.61130600 -0.15906300 
    13156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13157 | 93> H -0.26373300 6.15052400 -0.43026000 
    13158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13159 | 94> H -6.20817200 1.84066800 -0.19946400 
    13160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13161 | 95> H -2.31962400 3.66160200 -0.22504900 
    13162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13163 | 96> H -3.28500400 -3.78914500 0.12133900 
    13164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13165 | 97> H -5.54037700 -4.64957700 0.23480500 
    13166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13167 | 98> H -7.17072200 -0.68067300 -0.06543100 
    13168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13169 | 99> H -6.66543200 3.63372300 -1.55502300 
    13170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13171 |100> H -6.39886200 5.38118900 -1.55873300 
    13172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13173 |101> H -5.28599500 4.30970100 -2.42932600 
    13174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13175 |102> H -5.31303500 4.39720000 1.91536600 
    13176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13177 |103> H -6.68420900 3.69112700 1.05177100 
    13178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13179 |104> H -6.41126500 5.43602600 0.98848500 
    13180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13181 |105> H -3.37389500 5.46902200 0.62044900 
    13182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13183 |106> H -3.36039000 5.43069500 -1.15470800 
    13184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13185 |107> H -4.54644300 6.41758700 -0.29671100 
    13186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13187 |108> H -9.09080900 -4.58918900 1.56558600 
    13188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13189 |109> H -7.94978600 -3.47567200 2.34188100 
    13190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13191 |110> H -7.36165100 -4.95264000 1.56880400 
    13192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13193 |111> H -9.15405400 -4.80968600 -0.97247900 
    13194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13195 |112> H -8.08400100 -3.82537000 -1.98764700 
    13196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13197 |113> H -7.42023200 -5.15249800 -1.02683600 
    13198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13199 |114> H -10.04592100 -2.79636400 0.15904900 
    13200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13201 |115> H -9.00007200 -1.60179900 0.93100900 
    13202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13203 |116> H -9.04272600 -1.73948800 -0.83784000 
    13204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13205 |117> H 4.10203900 -5.33735500 -0.27421900 
    13206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13207 |118> H 4.50903000 -6.63656700 1.81428700 
    13208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13209 |119> H 3.95621500 -5.63840900 4.02143900 
    13210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13211 |120> H 2.99892500 -3.34763200 4.14052900 
    13212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13213 |121> H 2.59819800 -2.06290200 2.07133700 
    13214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13215 |122> * 
    13216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13217 |123> 
    13218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13219 |124> 
    13220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13221 |125> 
    13222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13223 the following data has been read: error, multiplicity, opt_steps, 
    13224 scf_energy, n_alpha, n_beta 
    13225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13226 an error occured while reading the ORCA output file 
    13227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13228 last line read: 
    13229 \-------------------------------------------------------------------------------- 
    13230  
    13231 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13232 the following data has been read: error, multiplicity, opt_steps, 
    13233 scf_energy, n_alpha, n_beta 
    13234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13235 INPUT FILE 
    13236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13237  
    13238 ================================================================================ 
    13239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13240 NAME = hxf.inp 
    13241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13242 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    13243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13244 | 2> %maxcore 230000 
    13245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13246 | 3> %pal nprocs 24 end 
    13247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13248 | 4> %basis 
    13249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13250 | 5> end 
    13251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13252 | 6> %tddft 
    13253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13254 | 7> nroots=5 
    13255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13256 | 8> TDA false 
    13257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13258 | 9> dosoc true 
    13259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13260 | 10> printlevel 3 
    13261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13262 | 11> end 
    13263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13264 | 12> * xyz 0 1 
    13265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13266 | 13> C 1.64409500 4.31967000 0.47598700 
    13267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13268 | 14> C 2.88006300 3.66435400 0.31572700 
    13269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13270 | 15> C 2.91705300 2.29386800 0.06506300 
    13271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13272 | 16> C 1.69069100 1.60259600 -0.02634400 
    13273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13274 | 17> C 0.42531800 2.18581300 0.08936900 
    13275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13276 | 18> C 0.45737000 3.57015100 0.36026900 
    13277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13278 | 19> C 3.96753200 1.30283700 -0.14268100 
    13279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13280 | 20> C 3.30955600 0.06783600 -0.33624500 
    13281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13282 | 21> N 1.93184300 0.25723600 -0.26083200 
    13283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13284 | 22> C 5.36247800 1.33320100 -0.18527700 
    13285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13286 | 23> C 6.09374300 0.15731200 -0.42307300 
    13287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13288 | 24> C 5.39015300 -1.04960500 -0.61101800 
    13289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13290 | 25> C 3.99388300 -1.12086700 -0.56238500 
    13291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13292 | 26> C 0.95279800 -0.71432400 -0.39652900 
    13293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13294 | 27> C 1.32317300 -2.05141500 -0.64944600 
    13295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13296 | 28> C 0.28775000 -2.97355000 -0.84934100 
    13297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13298 | 29> C -1.04713500 -2.62353800 -0.73129800 
    13299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13300 | 30> C -1.40323200 -1.30278400 -0.40318500 
    13301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13302 | 31> C -0.40535300 -0.29009800 -0.28388400 
    13303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13304 | 32> C 1.55478200 5.83184700 0.77225400 
    13305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13306 | 33> C 7.63429500 0.14147500 -0.48630500 
    13307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13308 | 34> C 8.18484100 -0.81274900 0.60032900 
    13309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13310 | 35> C 8.08751900 -0.35258800 -1.88084900 
    13311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13312 | 36> C 8.24369400 1.53634100 -0.24954900 
    13313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13314 | 37> C 2.94211500 6.49684300 0.85572200 
    13315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13316 | 38> C 0.83672700 6.05313300 2.12483300 
    13317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13318 | 39> C 0.75745200 6.53455000 -0.35236100 
    13319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13320 | 40> B -0.76703000 1.20971400 -0.10601300 
    13321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13322 | 41> N -2.73864100 -0.93134000 -0.22992400 
    13323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13324 | 42> C -3.91673100 -1.72137200 -0.14115800 
    13325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13326 | 43> C -5.03918500 -0.85873000 -0.14440200 
    13327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13328 | 44> C -4.53452700 0.50156700 -0.18992200 
    13329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13330 | 45> C -3.12777300 0.40937000 -0.20496000 
    13331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13332 | 46> C -5.12531800 1.75829900 -0.20162400 
    13333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13334 | 47> C -4.32773200 2.92206900 -0.22179400 
    13335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13336 | 48> C -2.93472700 2.77288000 -0.20487900 
    13337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13338 | 49> C -2.27686400 1.51994600 -0.18055300 
    13339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13340 | 50> C -4.10754500 -3.09581600 0.02148300 
    13341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13342 | 51> C -5.41155700 -3.57900500 0.11093100 
    13343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13344 | 52> C -6.54907000 -2.74784700 0.05980000 
    13345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13346 | 53> C -6.33569700 -1.37145000 -0.05627500 
    13347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13348 | 54> C -5.01719300 4.30085100 -0.25431400 
    13349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13350 | 55> C -5.89419000 4.40912300 -1.52446000 
    13351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13352 | 56> C -5.90947700 4.46193300 0.99949800 
    13353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13354 | 57> C -4.00789400 5.46482500 -0.27240000 
    13355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13356 | 58> C -7.95413800 -3.37105400 0.15258800 
    13357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13358 | 59> C -8.09302800 -4.14329100 1.48610200 
    13359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13360 | 60> C -8.16178600 -4.34816800 -1.02887900 
    13361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13362 | 61> C -9.06798200 -2.30852100 0.09733400 
    13363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13364 | 62> P 3.04684700 -2.65826800 -0.78634600 
    13365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13366 | 63> C 3.33071900 -3.62300600 0.76076000 
    13367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13368 | 64> C 3.86809900 -4.91240500 0.69724300 
    13369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13370 | 65> C 4.09252000 -5.63509900 1.87066900 
    13371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13372 | 66> C 3.78173600 -5.07452700 3.10958300 
    13373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13374 | 67> C 3.24373200 -3.78670200 3.17783700 
    13375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13376 | 68> C 3.01853200 -3.06264000 2.00889200 
    13377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13378 | 69> S 3.45847100 -3.68798600 -2.42240900 
    13379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13380 | 70> H 3.80892100 4.21743600 0.39053100 
    13381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13382 | 71> H -0.48484500 4.08660600 0.50139500 
    13383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13384 | 72> H 5.87522000 2.27602400 -0.03652800 
    13385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13386 | 73> H 5.93914100 -1.96351600 -0.81300900 
    13387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13388 | 74> H 0.54129700 -3.99257600 -1.12671400 
    13389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13390 | 75> H -1.80125600 -3.36276400 -0.95011000 
    13391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13392 | 76> H 9.27972100 -0.83729900 0.56536700 
    13393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13394 | 77> H 7.88399800 -0.48307600 1.60018100 
    13395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13396 | 78> H 7.82589300 -1.83696900 0.46476200 
    13397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13398 | 79> H 9.18155200 -0.37521800 -1.93824600 
    13399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13400 | 80> H 7.71890800 0.31038000 -2.67015200 
    13401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13402 | 81> H 7.72186200 -1.36041900 -2.09628500 
    13403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13404 | 82> H 9.33514500 1.47328900 -0.30196900 
    13405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13406 | 83> H 7.98436700 1.93352700 0.73751800 
    13407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13408 | 84> H 7.92041800 2.25824000 -1.00675900 
    13409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13410 | 85> H 3.55357700 6.06872500 1.65689200 
    13411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13412 | 86> H 2.82598000 7.56460600 1.06681500 
    13413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13414 | 87> H 3.49562200 6.40640500 -0.08474400 
    13415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13416 | 88> H 1.38568300 5.57498800 2.94261700 
    13417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13418 | 89> H 0.76170700 7.12380300 2.34596700 
    13419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13420 | 90> H -0.17740200 5.64323100 2.12046100 
    13421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13422 | 91> H 1.24226800 6.39187500 -1.32353400 
    13423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13424 | 92> H 0.69299000 7.61130600 -0.15906300 
    13425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13426 | 93> H -0.26373300 6.15052400 -0.43026000 
    13427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13428 | 94> H -6.20817200 1.84066800 -0.19946400 
    13429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13430 | 95> H -2.31962400 3.66160200 -0.22504900 
    13431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13432 | 96> H -3.28500400 -3.78914500 0.12133900 
    13433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13434 | 97> H -5.54037700 -4.64957700 0.23480500 
    13435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13436 | 98> H -7.17072200 -0.68067300 -0.06543100 
    13437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13438 | 99> H -6.66543200 3.63372300 -1.55502300 
    13439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13440 |100> H -6.39886200 5.38118900 -1.55873300 
    13441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13442 |101> H -5.28599500 4.30970100 -2.42932600 
    13443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13444 |102> H -5.31303500 4.39720000 1.91536600 
    13445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13446 |103> H -6.68420900 3.69112700 1.05177100 
    13447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13448 |104> H -6.41126500 5.43602600 0.98848500 
    13449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13450 |105> H -3.37389500 5.46902200 0.62044900 
    13451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13452 |106> H -3.36039000 5.43069500 -1.15470800 
    13453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13454 |107> H -4.54644300 6.41758700 -0.29671100 
    13455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13456 |108> H -9.09080900 -4.58918900 1.56558600 
    13457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13458 |109> H -7.94978600 -3.47567200 2.34188100 
    13459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13460 |110> H -7.36165100 -4.95264000 1.56880400 
    13461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13462 |111> H -9.15405400 -4.80968600 -0.97247900 
    13463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13464 |112> H -8.08400100 -3.82537000 -1.98764700 
    13465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13466 |113> H -7.42023200 -5.15249800 -1.02683600 
    13467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13468 |114> H -10.04592100 -2.79636400 0.15904900 
    13469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13470 |115> H -9.00007200 -1.60179900 0.93100900 
    13471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13472 |116> H -9.04272600 -1.73948800 -0.83784000 
    13473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13474 |117> H 4.10203900 -5.33735500 -0.27421900 
    13475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13476 |118> H 4.50903000 -6.63656700 1.81428700 
    13477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13478 |119> H 3.95621500 -5.63840900 4.02143900 
    13479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13480 |120> H 2.99892500 -3.34763200 4.14052900 
    13481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13482 |121> H 2.59819800 -2.06290200 2.07133700 
    13483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13484 |122> * 
    13485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13486 |123> 
    13487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13488 |124> 
    13489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13490 |125> 
    13491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13492 the following data has been read: error, multiplicity, opt_steps, 
    13493 scf_energy, n_alpha, n_beta 
    13494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13495 an error occured while reading the ORCA output file 
    13496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13497 last line read: 
    13498 \-------------------------------------------------------------------------------- 
    13499  
    13500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13501 the following data has been read: error, multiplicity, opt_steps 
    13502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13503 INPUT FILE 
    13504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13505  
    13506 ================================================================================ 
    13507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13508 NAME = hxf.inp 
    13509 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13510 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    13511 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13512 | 2> %maxcore 145000 
    13513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13514 | 3> %pal nprocs 12 end 
    13515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13516 | 4> %basis 
    13517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13518 | 5> end 
    13519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13520 | 6> %tddft 
    13521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13522 | 7> nroots=5 
    13523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13524 | 8> TDA false 
    13525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13526 | 9> dosoc true 
    13527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13528 | 10> printlevel 3 
    13529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13530 | 11> end 
    13531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13532 | 12> * xyz 0 1 
    13533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13534 | 13> C 1.35058200 4.52952000 0.37951100 
    13535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13536 | 14> C 2.60768600 3.91637200 0.21603000 
    13537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13538 | 15> C 2.69445100 2.53509200 0.05234800 
    13539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13540 | 16> C 1.49552000 1.78990100 0.05845800 
    13541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13542 | 17> C 0.20893200 2.32969400 0.15529000 
    13543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13544 | 18> C 0.19283900 3.72876800 0.33881700 
    13545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13546 | 19> C 3.77711900 1.57736500 -0.15307500 
    13547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13548 | 20> C 3.16650900 0.30688700 -0.22195000 
    13549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13550 | 21> N 1.78587100 0.44217000 -0.08916600 
    13551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13552 | 22> C 5.16317900 1.66030500 -0.30881400 
    13553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13554 | 23> C 5.92605300 0.50432800 -0.54671600 
    13555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13556 | 24> C 5.26829700 -0.74234000 -0.59972800 
    13557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13558 | 25> C 3.88894000 -0.86453300 -0.41529200 
    13559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13560 | 26> C 0.84058700 -0.56468300 -0.21658400 
    13561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13562 | 27> C 1.26203700 -1.89375100 -0.42602600 
    13563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13564 | 28> C 0.27414000 -2.84527300 -0.70284200 
    13565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13566 | 29> C -1.07555500 -2.53595500 -0.65248700 
    13567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13568 | 30> C -1.48870400 -1.23193300 -0.32268500 
    13569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13570 | 31> C -0.53224600 -0.18378200 -0.16432600 
    13571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13572 | 32> C 1.20651700 6.05098300 0.59578300 
    13573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13574 | 33> C 7.45296400 0.55164500 -0.75451700 
    13575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13576 | 34> C 8.14821800 -0.29776100 0.33596300 
    13577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13578 | 35> C 7.79880600 -0.02093500 -2.14970700 
    13579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13580 | 36> C 8.01129000 1.98488900 -0.67362500 
    13581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13582 | 37> C 2.56706600 6.77404500 0.60059000 
    13583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13584 | 38> C 0.52084100 6.31484800 1.95748400 
    13585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13586 | 39> C 0.34752300 6.66026800 -0.53770300 
    13587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13588 | 40> B -0.94897700 1.30499100 -0.01268400 
    13589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13590 | 41> N -2.84099100 -0.90790200 -0.19483600 
    13591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13592 | 42> C -3.99175100 -1.74061100 -0.15034800 
    13593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13594 | 43> C -5.14378500 -0.91886600 -0.17912600 
    13595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13596 | 44> C -4.68732800 0.45889600 -0.19372700 
    13597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13598 | 45> C -3.27798900 0.41806600 -0.16878400 
    13599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13600 | 46> C -5.32404800 1.69274600 -0.20835800 
    13601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13602 | 47> C -4.56957300 2.88485600 -0.19252500 
    13603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13604 | 48> C -3.17299400 2.78663000 -0.14105200 
    13605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13606 | 49> C -2.46869300 1.55903100 -0.11372000 
    13607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13608 | 50> C -4.13731800 -3.12293300 -0.00900900 
    13609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13610 | 51> C -5.42516300 -3.65363500 0.03195300 
    13611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13612 | 52> C -6.58998900 -2.86335300 -0.04822100 
    13613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13614 | 53> C -6.42313800 -1.47874600 -0.14013400 
    13615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13616 | 54> C -5.30800800 4.23810900 -0.22491600 
    13617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13618 | 55> C -6.15834800 4.33143500 -1.51422800 
    13619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13620 | 56> C -6.23509000 4.34937400 1.00894700 
    13621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13622 | 57> C -4.34157100 5.43775700 -0.20425100 
    13623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13624 | 58> C -7.97356700 -3.53847700 -0.01464400 
    13625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13626 | 59> C -8.13187400 -4.33553200 1.30195700 
    13627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13628 | 60> C -8.10121500 -4.50473700 -1.21631900 
    13629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13630 | 61> C -9.12306900 -2.51640000 -0.09629100 
    13631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13632 | 62> P 3.00377400 -2.44864300 -0.35025700 
    13633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13634 | 63> C 3.22864900 -3.03537700 1.38772100 
    13635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13636 | 64> C 3.71732900 -4.32289500 1.62943600 
    13637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13638 | 65> C 3.88272100 -4.77262600 2.94044100 
    13639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13640 | 66> C 3.56205300 -3.93991400 4.01275600 
    13641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13642 | 67> C 3.07351300 -2.65252100 3.77514000 
    13643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13644 | 68> C 2.90621400 -2.20005600 2.46776500 
    13645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13646 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    13647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13648 | 70> H 3.51363500 4.51113500 0.21836800 
    13649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13650 | 71> H -0.76511600 4.21923900 0.46392400 
    13651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13652 | 72> H 5.64327200 2.63044100 -0.25940600 
    13653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13654 | 73> H 5.83006700 -1.64968200 -0.79983000 
    13655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13656 | 74> H 0.58938100 -3.84728200 -0.98153400 
    13657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13658 | 75> H -1.79521600 -3.29277500 -0.92205700 
    13659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13660 | 76> H 9.23492300 -0.27943700 0.19690400 
    13661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13662 | 77> H 7.92707900 0.09032400 1.33569200 
    13663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13664 | 78> H 7.82694600 -1.34266500 0.30509100 
    13665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13666 | 79> H 8.88244700 -0.00005200 -2.31116800 
    13667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13668 | 80> H 7.32556700 0.56756900 -2.94233900 
    13669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13670 | 81> H 7.46617900 -1.05665300 -2.26107700 
    13671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13672 | 82> H 9.09450300 1.96470400 -0.82855200 
    13673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13674 | 83> H 7.82798800 2.44128000 0.30484200 
    13675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13676 | 84> H 7.58144600 2.63486700 -1.44293200 
    13677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13678 | 85> H 3.21872700 6.41368600 1.40342200 
    13679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13680 | 86> H 2.41353800 7.84620000 0.75903000 
    13681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13682 | 87> H 3.09605500 6.65564900 -0.35084100 
    13683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13684 | 88> H 1.11418700 5.90315100 2.78039400 
    13685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13686 | 89> H 0.40735700 7.39175700 2.12532600 
    13687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13688 | 90> H -0.47458700 5.86399700 2.00729400 
    13689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13690 | 91> H 0.81221700 6.49264600 -1.51473900 
    13691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13692 | 92> H 0.23746000 7.74110000 -0.39424300 
    13693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13694 | 93> H -0.65638300 6.22683900 -0.56804900 
    13695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13696 | 94> H -6.40889500 1.73494900 -0.23535300 
    13697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13698 | 95> H -2.59309500 3.69859700 -0.13318200 
    13699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13700 | 96> H -3.29359200 -3.78717000 0.10968800 
    13701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13702 | 97> H -5.51871700 -4.72970000 0.13894100 
    13703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13704 | 98> H -7.28184000 -0.81820100 -0.16932400 
    13705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13706 | 99> H -6.90058700 3.52975300 -1.57222500 
    13707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13708 |100> H -6.69672300 5.28523300 -1.54881500 
    13709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13710 |101> H -5.52625000 4.26523100 -2.40564700 
    13711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13712 |102> H -5.65820700 4.29597600 1.93795400 
    13713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13714 |103> H -6.97973000 3.54830000 1.03293700 
    13715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13716 |104> H -6.77425900 5.30328500 0.99736500 
    13717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13718 |105> H -3.72896100 5.45211600 0.70328000 
    13719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13720 |106> H -3.67298300 5.43806500 -1.07143600 
    13721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13722 |107> H -4.91319800 6.37097400 -0.22943200 
    13723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13724 |108> H -9.11455200 -4.81896600 1.33842100 
    13725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13726 |109> H -8.04483800 -3.67640000 2.17176100 
    13727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13728 |110> H -7.37428900 -5.11859200 1.40008600 
    13729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13730 |111> H -9.07644200 -5.00429400 -1.20303300 
    13731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13732 |112> H -8.00853300 -3.96496700 -2.16432200 
    13733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13734 |113> H -7.32964800 -5.27989100 -1.19745400 
    13735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13736 |114> H -10.08398300 -3.04029400 -0.07718600 
    13737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13738 |115> H -9.11109300 -1.82050700 0.74904100 
    13739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13740 |116> H -9.08475200 -1.93288000 -1.02203000 
    13741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13742 |117> H 3.95930500 -4.95503300 0.77946000 
    13743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13744 |118> H 4.26217700 -5.77400800 3.12172200 
    13745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13746 |119> H 3.69117200 -4.29107500 5.03253300 
    13747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13748 |120> H 2.82239700 -2.00182000 4.60765400 
    13749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13750 |121> H 2.52441400 -1.19838800 2.29470900 
    13751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13752 |122> * 
    13753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13754 |123> 
    13755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13756 |124> 
    13757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13758 |125> 
    13759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13760 the following data has been read: error, multiplicity, opt_steps 
    13761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13762 an error occured while reading the ORCA output file 
    13763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13764 last line read: 
    13765 \-------------------------------------------------------------------------------- 
    13766  
    13767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13768 the following data has been read: error, multiplicity, opt_steps, 
    13769 scf_energy, n_alpha, n_beta 
    13770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13771 INPUT FILE 
    13772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13773  
    13774 ================================================================================ 
    13775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13776 NAME = hxf.inp 
    13777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13778 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    13779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13780 | 2> %maxcore 230000 
    13781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13782 | 3> %pal nprocs 24 end 
    13783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13784 | 4> %basis 
    13785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13786 | 5> end 
    13787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13788 | 6> %tddft 
    13789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13790 | 7> nroots=5 
    13791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13792 | 8> TDA false 
    13793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13794 | 9> dosoc true 
    13795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13796 | 10> printlevel 3 
    13797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13798 | 11> end 
    13799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13800 | 12> * xyz 0 1 
    13801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13802 | 13> C 1.64409500 4.31967000 0.47598700 
    13803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13804 | 14> C 2.88006300 3.66435400 0.31572700 
    13805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13806 | 15> C 2.91705300 2.29386800 0.06506300 
    13807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13808 | 16> C 1.69069100 1.60259600 -0.02634400 
    13809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13810 | 17> C 0.42531800 2.18581300 0.08936900 
    13811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13812 | 18> C 0.45737000 3.57015100 0.36026900 
    13813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13814 | 19> C 3.96753200 1.30283700 -0.14268100 
    13815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13816 | 20> C 3.30955600 0.06783600 -0.33624500 
    13817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13818 | 21> N 1.93184300 0.25723600 -0.26083200 
    13819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13820 | 22> C 5.36247800 1.33320100 -0.18527700 
    13821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13822 | 23> C 6.09374300 0.15731200 -0.42307300 
    13823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13824 | 24> C 5.39015300 -1.04960500 -0.61101800 
    13825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13826 | 25> C 3.99388300 -1.12086700 -0.56238500 
    13827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13828 | 26> C 0.95279800 -0.71432400 -0.39652900 
    13829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13830 | 27> C 1.32317300 -2.05141500 -0.64944600 
    13831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13832 | 28> C 0.28775000 -2.97355000 -0.84934100 
    13833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13834 | 29> C -1.04713500 -2.62353800 -0.73129800 
    13835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13836 | 30> C -1.40323200 -1.30278400 -0.40318500 
    13837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13838 | 31> C -0.40535300 -0.29009800 -0.28388400 
    13839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13840 | 32> C 1.55478200 5.83184700 0.77225400 
    13841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13842 | 33> C 7.63429500 0.14147500 -0.48630500 
    13843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13844 | 34> C 8.18484100 -0.81274900 0.60032900 
    13845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13846 | 35> C 8.08751900 -0.35258800 -1.88084900 
    13847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13848 | 36> C 8.24369400 1.53634100 -0.24954900 
    13849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13850 | 37> C 2.94211500 6.49684300 0.85572200 
    13851 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13852 | 38> C 0.83672700 6.05313300 2.12483300 
    13853 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13854 | 39> C 0.75745200 6.53455000 -0.35236100 
    13855 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13856 | 40> B -0.76703000 1.20971400 -0.10601300 
    13857 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13858 | 41> N -2.73864100 -0.93134000 -0.22992400 
    13859 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13860 | 42> C -3.91673100 -1.72137200 -0.14115800 
    13861 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13862 | 43> C -5.03918500 -0.85873000 -0.14440200 
    13863 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13864 | 44> C -4.53452700 0.50156700 -0.18992200 
    13865 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13866 | 45> C -3.12777300 0.40937000 -0.20496000 
    13867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13868 | 46> C -5.12531800 1.75829900 -0.20162400 
    13869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13870 | 47> C -4.32773200 2.92206900 -0.22179400 
    13871 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13872 | 48> C -2.93472700 2.77288000 -0.20487900 
    13873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13874 | 49> C -2.27686400 1.51994600 -0.18055300 
    13875 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13876 | 50> C -4.10754500 -3.09581600 0.02148300 
    13877 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13878 | 51> C -5.41155700 -3.57900500 0.11093100 
    13879 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13880 | 52> C -6.54907000 -2.74784700 0.05980000 
    13881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13882 | 53> C -6.33569700 -1.37145000 -0.05627500 
    13883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13884 | 54> C -5.01719300 4.30085100 -0.25431400 
    13885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13886 | 55> C -5.89419000 4.40912300 -1.52446000 
    13887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13888 | 56> C -5.90947700 4.46193300 0.99949800 
    13889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13890 | 57> C -4.00789400 5.46482500 -0.27240000 
    13891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13892 | 58> C -7.95413800 -3.37105400 0.15258800 
    13893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13894 | 59> C -8.09302800 -4.14329100 1.48610200 
    13895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13896 | 60> C -8.16178600 -4.34816800 -1.02887900 
    13897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13898 | 61> C -9.06798200 -2.30852100 0.09733400 
    13899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13900 | 62> P 3.04684700 -2.65826800 -0.78634600 
    13901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13902 | 63> C 3.33071900 -3.62300600 0.76076000 
    13903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13904 | 64> C 3.86809900 -4.91240500 0.69724300 
    13905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13906 | 65> C 4.09252000 -5.63509900 1.87066900 
    13907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13908 | 66> C 3.78173600 -5.07452700 3.10958300 
    13909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13910 | 67> C 3.24373200 -3.78670200 3.17783700 
    13911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13912 | 68> C 3.01853200 -3.06264000 2.00889200 
    13913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13914 | 69> S 3.45847100 -3.68798600 -2.42240900 
    13915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13916 | 70> H 3.80892100 4.21743600 0.39053100 
    13917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13918 | 71> H -0.48484500 4.08660600 0.50139500 
    13919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13920 | 72> H 5.87522000 2.27602400 -0.03652800 
    13921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13922 | 73> H 5.93914100 -1.96351600 -0.81300900 
    13923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13924 | 74> H 0.54129700 -3.99257600 -1.12671400 
    13925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13926 | 75> H -1.80125600 -3.36276400 -0.95011000 
    13927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13928 | 76> H 9.27972100 -0.83729900 0.56536700 
    13929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13930 | 77> H 7.88399800 -0.48307600 1.60018100 
    13931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13932 | 78> H 7.82589300 -1.83696900 0.46476200 
    13933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13934 | 79> H 9.18155200 -0.37521800 -1.93824600 
    13935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13936 | 80> H 7.71890800 0.31038000 -2.67015200 
    13937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13938 | 81> H 7.72186200 -1.36041900 -2.09628500 
    13939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13940 | 82> H 9.33514500 1.47328900 -0.30196900 
    13941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13942 | 83> H 7.98436700 1.93352700 0.73751800 
    13943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13944 | 84> H 7.92041800 2.25824000 -1.00675900 
    13945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13946 | 85> H 3.55357700 6.06872500 1.65689200 
    13947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13948 | 86> H 2.82598000 7.56460600 1.06681500 
    13949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13950 | 87> H 3.49562200 6.40640500 -0.08474400 
    13951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13952 | 88> H 1.38568300 5.57498800 2.94261700 
    13953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13954 | 89> H 0.76170700 7.12380300 2.34596700 
    13955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13956 | 90> H -0.17740200 5.64323100 2.12046100 
    13957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13958 | 91> H 1.24226800 6.39187500 -1.32353400 
    13959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13960 | 92> H 0.69299000 7.61130600 -0.15906300 
    13961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13962 | 93> H -0.26373300 6.15052400 -0.43026000 
    13963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13964 | 94> H -6.20817200 1.84066800 -0.19946400 
    13965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13966 | 95> H -2.31962400 3.66160200 -0.22504900 
    13967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13968 | 96> H -3.28500400 -3.78914500 0.12133900 
    13969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13970 | 97> H -5.54037700 -4.64957700 0.23480500 
    13971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13972 | 98> H -7.17072200 -0.68067300 -0.06543100 
    13973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13974 | 99> H -6.66543200 3.63372300 -1.55502300 
    13975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13976 |100> H -6.39886200 5.38118900 -1.55873300 
    13977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13978 |101> H -5.28599500 4.30970100 -2.42932600 
    13979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13980 |102> H -5.31303500 4.39720000 1.91536600 
    13981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13982 |103> H -6.68420900 3.69112700 1.05177100 
    13983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13984 |104> H -6.41126500 5.43602600 0.98848500 
    13985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13986 |105> H -3.37389500 5.46902200 0.62044900 
    13987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13988 |106> H -3.36039000 5.43069500 -1.15470800 
    13989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13990 |107> H -4.54644300 6.41758700 -0.29671100 
    13991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13992 |108> H -9.09080900 -4.58918900 1.56558600 
    13993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13994 |109> H -7.94978600 -3.47567200 2.34188100 
    13995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13996 |110> H -7.36165100 -4.95264000 1.56880400 
    13997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    13998 |111> H -9.15405400 -4.80968600 -0.97247900 
    13999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14000 |112> H -8.08400100 -3.82537000 -1.98764700 
    14001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14002 |113> H -7.42023200 -5.15249800 -1.02683600 
    14003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14004 |114> H -10.04592100 -2.79636400 0.15904900 
    14005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14006 |115> H -9.00007200 -1.60179900 0.93100900 
    14007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14008 |116> H -9.04272600 -1.73948800 -0.83784000 
    14009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14010 |117> H 4.10203900 -5.33735500 -0.27421900 
    14011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14012 |118> H 4.50903000 -6.63656700 1.81428700 
    14013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14014 |119> H 3.95621500 -5.63840900 4.02143900 
    14015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14016 |120> H 2.99892500 -3.34763200 4.14052900 
    14017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14018 |121> H 2.59819800 -2.06290200 2.07133700 
    14019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14020 |122> * 
    14021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14022 |123> 
    14023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14024 |124> 
    14025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14026 |125> 
    14027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14028 the following data has been read: error, multiplicity, opt_steps, 
    14029 scf_energy, n_alpha, n_beta 
    14030 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    14031 error while parsing Q-Chem output 
    14032 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    14033 last line read: * O R C A * 
    14034  
    14035 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    14036 the following data has been read: error, multiplicity, opt_steps, 
    14037 scf_energy, n_alpha, n_beta 
    14038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14039 an error occured while reading the ORCA output file 
    14040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14041 last line read: 
    14042 \-------------------------------------------------------------------------------- 
    14043  
    14044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14045 the following data has been read: error, multiplicity, opt_steps, 
    14046 scf_energy, n_alpha, n_beta 
    14047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14048 INPUT FILE 
    14049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14050  
    14051 ================================================================================ 
    14052  
    14053 130 messages similar to the above omitted 
    14054  
    14055 Traceback (most recent call last): 
    14056 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 731, in
    14057 dropEvent 
    14058 _open_dropped_file(self.session, p) 
    14059 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 2117, in
    14060 _open_dropped_file 
    14061 run(session, 'open %s' % FileNameArg.unparse(path)) 
    14062 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\run.py",
    14063 line 49, in run 
    14064 results = command.run(text, log=log, return_json=return_json) 
    14065 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    14066 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
    14067 line 3213, in run 
    14068 result = ci.function(session, **kw_args) 
    14069 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    14070 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    14071 line 132, in cmd_open 
    14072 models = Command(session, registry=registry).run(provider_cmd_text,
    14073 log=log)[0] 
    14074 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    14075 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
    14076 line 3213, in run 
    14077 result = ci.function(session, **kw_args) 
    14078 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    14079 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    14080 line 215, in provider_open 
    14081 models, status = collated_open(session, None, [data], data_format,
    14082 _add_models, 
    14083 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    14084 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    14085 line 526, in collated_open 
    14086 return remember_data_format() 
    14087 ^^^^^^^^^^^^^^^^^^^^^^ 
    14088 File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
    14089 line 497, in remember_data_format 
    14090 models, status = func(*func_args, **func_kw) 
    14091 ^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
    14092 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14093 packages\SEQCROW\\__init__.py", line 613, in open 
    14094 return open_aarontools( 
    14095 ^^^^^^^^^^^^^^^^ 
    14096 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14097 packages\SEQCROW\io.py", line 46, in open_aarontools 
    14098 raise e 
    14099 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14100 packages\SEQCROW\io.py", line 33, in open_aarontools 
    14101 fr = FileReader( 
    14102 ^^^^^^^^^^^ 
    14103 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14104 packages\AaronTools\fileIO.py", line 1634, in __init__ 
    14105 self.read_psi4_out(f, get_all, just_geom, log=None) 
    14106 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14107 packages\AaronTools\fileIO.py", line 2352, in read_psi4_out 
    14108 raise e 
    14109 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14110 packages\AaronTools\fileIO.py", line 2022, in read_psi4_out 
    14111 return self.read_orca_out( 
    14112 ^^^^^^^^^^^^^^^^^^^ 
    14113 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14114 packages\AaronTools\fileIO.py", line 3222, in read_orca_out 
    14115 raise e 
    14116 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14117 packages\AaronTools\fileIO.py", line 3032, in read_orca_out 
    14118 soc_z.append(complex(re_z, im_z)) 
    14119 ^^^^^^^^^^^^^^^^^^^ 
    14120 TypeError: complex() first argument must be a string or a number, not
    14121 'NoneType' 
    14122  
    14123 TypeError: complex() first argument must be a string or a number, not
    14124 'NoneType' 
    14125  
    14126 File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
    14127 packages\AaronTools\fileIO.py", line 3032, in read_orca_out 
    14128 soc_z.append(complex(re_z, im_z)) 
    14129 ^^^^^^^^^^^^^^^^^^^ 
    14130  
    14131 See log for complete Python traceback. 
    14132  
    14133 
    14134 > open C:/Users/12/Desktop/O.out
    14135 
    14136 Summary of feedback from opening C:/Users/12/Desktop/O.out 
    14137 --- 
    14138 error | unable to open O.out as a ORCA output file 
    14139 warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
    14140 an error occured while reading the ORCA output file 
    14141 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14142 last line read: 
    14143 \-------------------------------------------------------------------------------- 
    14144  
    14145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14146 the following data has been read: error, multiplicity, opt_steps, 
    14147 scf_energy, n_alpha, n_beta 
    14148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14149 INPUT FILE 
    14150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14151  
    14152 ================================================================================ 
    14153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14154 NAME = hxf.inp 
    14155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14156 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    14157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14158 | 2> %maxcore 230000 
    14159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14160 | 3> %pal nprocs 24 end 
    14161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14162 | 4> %basis 
    14163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14164 | 5> end 
    14165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14166 | 6> %tddft 
    14167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14168 | 7> nroots=5 
    14169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14170 | 8> TDA false 
    14171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14172 | 9> dosoc true 
    14173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14174 | 10> printlevel 3 
    14175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14176 | 11> end 
    14177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14178 | 12> * xyz 0 1 
    14179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14180 | 13> C 1.64409500 4.31967000 0.47598700 
    14181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14182 | 14> C 2.88006300 3.66435400 0.31572700 
    14183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14184 | 15> C 2.91705300 2.29386800 0.06506300 
    14185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14186 | 16> C 1.69069100 1.60259600 -0.02634400 
    14187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14188 | 17> C 0.42531800 2.18581300 0.08936900 
    14189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14190 | 18> C 0.45737000 3.57015100 0.36026900 
    14191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14192 | 19> C 3.96753200 1.30283700 -0.14268100 
    14193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14194 | 20> C 3.30955600 0.06783600 -0.33624500 
    14195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14196 | 21> N 1.93184300 0.25723600 -0.26083200 
    14197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14198 | 22> C 5.36247800 1.33320100 -0.18527700 
    14199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14200 | 23> C 6.09374300 0.15731200 -0.42307300 
    14201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14202 | 24> C 5.39015300 -1.04960500 -0.61101800 
    14203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14204 | 25> C 3.99388300 -1.12086700 -0.56238500 
    14205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14206 | 26> C 0.95279800 -0.71432400 -0.39652900 
    14207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14208 | 27> C 1.32317300 -2.05141500 -0.64944600 
    14209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14210 | 28> C 0.28775000 -2.97355000 -0.84934100 
    14211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14212 | 29> C -1.04713500 -2.62353800 -0.73129800 
    14213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14214 | 30> C -1.40323200 -1.30278400 -0.40318500 
    14215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14216 | 31> C -0.40535300 -0.29009800 -0.28388400 
    14217 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14218 | 32> C 1.55478200 5.83184700 0.77225400 
    14219 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14220 | 33> C 7.63429500 0.14147500 -0.48630500 
    14221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14222 | 34> C 8.18484100 -0.81274900 0.60032900 
    14223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14224 | 35> C 8.08751900 -0.35258800 -1.88084900 
    14225 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14226 | 36> C 8.24369400 1.53634100 -0.24954900 
    14227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14228 | 37> C 2.94211500 6.49684300 0.85572200 
    14229 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14230 | 38> C 0.83672700 6.05313300 2.12483300 
    14231 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14232 | 39> C 0.75745200 6.53455000 -0.35236100 
    14233 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14234 | 40> B -0.76703000 1.20971400 -0.10601300 
    14235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14236 | 41> N -2.73864100 -0.93134000 -0.22992400 
    14237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14238 | 42> C -3.91673100 -1.72137200 -0.14115800 
    14239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14240 | 43> C -5.03918500 -0.85873000 -0.14440200 
    14241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14242 | 44> C -4.53452700 0.50156700 -0.18992200 
    14243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14244 | 45> C -3.12777300 0.40937000 -0.20496000 
    14245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14246 | 46> C -5.12531800 1.75829900 -0.20162400 
    14247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14248 | 47> C -4.32773200 2.92206900 -0.22179400 
    14249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14250 | 48> C -2.93472700 2.77288000 -0.20487900 
    14251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14252 | 49> C -2.27686400 1.51994600 -0.18055300 
    14253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14254 | 50> C -4.10754500 -3.09581600 0.02148300 
    14255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14256 | 51> C -5.41155700 -3.57900500 0.11093100 
    14257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14258 | 52> C -6.54907000 -2.74784700 0.05980000 
    14259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14260 | 53> C -6.33569700 -1.37145000 -0.05627500 
    14261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14262 | 54> C -5.01719300 4.30085100 -0.25431400 
    14263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14264 | 55> C -5.89419000 4.40912300 -1.52446000 
    14265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14266 | 56> C -5.90947700 4.46193300 0.99949800 
    14267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14268 | 57> C -4.00789400 5.46482500 -0.27240000 
    14269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14270 | 58> C -7.95413800 -3.37105400 0.15258800 
    14271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14272 | 59> C -8.09302800 -4.14329100 1.48610200 
    14273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14274 | 60> C -8.16178600 -4.34816800 -1.02887900 
    14275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14276 | 61> C -9.06798200 -2.30852100 0.09733400 
    14277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14278 | 62> P 3.04684700 -2.65826800 -0.78634600 
    14279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14280 | 63> C 3.33071900 -3.62300600 0.76076000 
    14281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14282 | 64> C 3.86809900 -4.91240500 0.69724300 
    14283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14284 | 65> C 4.09252000 -5.63509900 1.87066900 
    14285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14286 | 66> C 3.78173600 -5.07452700 3.10958300 
    14287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14288 | 67> C 3.24373200 -3.78670200 3.17783700 
    14289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14290 | 68> C 3.01853200 -3.06264000 2.00889200 
    14291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14292 | 69> S 3.45847100 -3.68798600 -2.42240900 
    14293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14294 | 70> H 3.80892100 4.21743600 0.39053100 
    14295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14296 | 71> H -0.48484500 4.08660600 0.50139500 
    14297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14298 | 72> H 5.87522000 2.27602400 -0.03652800 
    14299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14300 | 73> H 5.93914100 -1.96351600 -0.81300900 
    14301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14302 | 74> H 0.54129700 -3.99257600 -1.12671400 
    14303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14304 | 75> H -1.80125600 -3.36276400 -0.95011000 
    14305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14306 | 76> H 9.27972100 -0.83729900 0.56536700 
    14307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14308 | 77> H 7.88399800 -0.48307600 1.60018100 
    14309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14310 | 78> H 7.82589300 -1.83696900 0.46476200 
    14311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14312 | 79> H 9.18155200 -0.37521800 -1.93824600 
    14313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14314 | 80> H 7.71890800 0.31038000 -2.67015200 
    14315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14316 | 81> H 7.72186200 -1.36041900 -2.09628500 
    14317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14318 | 82> H 9.33514500 1.47328900 -0.30196900 
    14319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14320 | 83> H 7.98436700 1.93352700 0.73751800 
    14321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14322 | 84> H 7.92041800 2.25824000 -1.00675900 
    14323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14324 | 85> H 3.55357700 6.06872500 1.65689200 
    14325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14326 | 86> H 2.82598000 7.56460600 1.06681500 
    14327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14328 | 87> H 3.49562200 6.40640500 -0.08474400 
    14329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14330 | 88> H 1.38568300 5.57498800 2.94261700 
    14331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14332 | 89> H 0.76170700 7.12380300 2.34596700 
    14333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14334 | 90> H -0.17740200 5.64323100 2.12046100 
    14335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14336 | 91> H 1.24226800 6.39187500 -1.32353400 
    14337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14338 | 92> H 0.69299000 7.61130600 -0.15906300 
    14339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14340 | 93> H -0.26373300 6.15052400 -0.43026000 
    14341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14342 | 94> H -6.20817200 1.84066800 -0.19946400 
    14343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14344 | 95> H -2.31962400 3.66160200 -0.22504900 
    14345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14346 | 96> H -3.28500400 -3.78914500 0.12133900 
    14347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14348 | 97> H -5.54037700 -4.64957700 0.23480500 
    14349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14350 | 98> H -7.17072200 -0.68067300 -0.06543100 
    14351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14352 | 99> H -6.66543200 3.63372300 -1.55502300 
    14353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14354 |100> H -6.39886200 5.38118900 -1.55873300 
    14355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14356 |101> H -5.28599500 4.30970100 -2.42932600 
    14357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14358 |102> H -5.31303500 4.39720000 1.91536600 
    14359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14360 |103> H -6.68420900 3.69112700 1.05177100 
    14361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14362 |104> H -6.41126500 5.43602600 0.98848500 
    14363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14364 |105> H -3.37389500 5.46902200 0.62044900 
    14365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14366 |106> H -3.36039000 5.43069500 -1.15470800 
    14367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14368 |107> H -4.54644300 6.41758700 -0.29671100 
    14369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14370 |108> H -9.09080900 -4.58918900 1.56558600 
    14371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14372 |109> H -7.94978600 -3.47567200 2.34188100 
    14373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14374 |110> H -7.36165100 -4.95264000 1.56880400 
    14375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14376 |111> H -9.15405400 -4.80968600 -0.97247900 
    14377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14378 |112> H -8.08400100 -3.82537000 -1.98764700 
    14379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14380 |113> H -7.42023200 -5.15249800 -1.02683600 
    14381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14382 |114> H -10.04592100 -2.79636400 0.15904900 
    14383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14384 |115> H -9.00007200 -1.60179900 0.93100900 
    14385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14386 |116> H -9.04272600 -1.73948800 -0.83784000 
    14387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14388 |117> H 4.10203900 -5.33735500 -0.27421900 
    14389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14390 |118> H 4.50903000 -6.63656700 1.81428700 
    14391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14392 |119> H 3.95621500 -5.63840900 4.02143900 
    14393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14394 |120> H 2.99892500 -3.34763200 4.14052900 
    14395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14396 |121> H 2.59819800 -2.06290200 2.07133700 
    14397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14398 |122> * 
    14399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14400 |123> 
    14401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14402 |124> 
    14403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14404 |125> 
    14405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14406 the following data has been read: error, multiplicity, opt_steps, 
    14407 scf_energy, n_alpha, n_beta 
    14408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14409 an error occured while reading the ORCA output file 
    14410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14411 last line read: 
    14412 \-------------------------------------------------------------------------------- 
    14413  
    14414 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14415 the following data has been read: error, multiplicity, opt_steps, 
    14416 scf_energy, n_alpha, n_beta 
    14417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14418 INPUT FILE 
    14419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14420  
    14421 ================================================================================ 
    14422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14423 NAME = hxf.inp 
    14424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14425 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    14426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14427 | 2> %maxcore 230000 
    14428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14429 | 3> %pal nprocs 24 end 
    14430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14431 | 4> %basis 
    14432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14433 | 5> end 
    14434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14435 | 6> %tddft 
    14436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14437 | 7> nroots=5 
    14438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14439 | 8> TDA false 
    14440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14441 | 9> dosoc true 
    14442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14443 | 10> printlevel 3 
    14444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14445 | 11> end 
    14446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14447 | 12> * xyz 0 1 
    14448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14449 | 13> C 1.64409500 4.31967000 0.47598700 
    14450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14451 | 14> C 2.88006300 3.66435400 0.31572700 
    14452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14453 | 15> C 2.91705300 2.29386800 0.06506300 
    14454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14455 | 16> C 1.69069100 1.60259600 -0.02634400 
    14456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14457 | 17> C 0.42531800 2.18581300 0.08936900 
    14458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14459 | 18> C 0.45737000 3.57015100 0.36026900 
    14460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14461 | 19> C 3.96753200 1.30283700 -0.14268100 
    14462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14463 | 20> C 3.30955600 0.06783600 -0.33624500 
    14464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14465 | 21> N 1.93184300 0.25723600 -0.26083200 
    14466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14467 | 22> C 5.36247800 1.33320100 -0.18527700 
    14468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14469 | 23> C 6.09374300 0.15731200 -0.42307300 
    14470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14471 | 24> C 5.39015300 -1.04960500 -0.61101800 
    14472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14473 | 25> C 3.99388300 -1.12086700 -0.56238500 
    14474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14475 | 26> C 0.95279800 -0.71432400 -0.39652900 
    14476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14477 | 27> C 1.32317300 -2.05141500 -0.64944600 
    14478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14479 | 28> C 0.28775000 -2.97355000 -0.84934100 
    14480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14481 | 29> C -1.04713500 -2.62353800 -0.73129800 
    14482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14483 | 30> C -1.40323200 -1.30278400 -0.40318500 
    14484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14485 | 31> C -0.40535300 -0.29009800 -0.28388400 
    14486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14487 | 32> C 1.55478200 5.83184700 0.77225400 
    14488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14489 | 33> C 7.63429500 0.14147500 -0.48630500 
    14490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14491 | 34> C 8.18484100 -0.81274900 0.60032900 
    14492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14493 | 35> C 8.08751900 -0.35258800 -1.88084900 
    14494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14495 | 36> C 8.24369400 1.53634100 -0.24954900 
    14496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14497 | 37> C 2.94211500 6.49684300 0.85572200 
    14498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14499 | 38> C 0.83672700 6.05313300 2.12483300 
    14500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14501 | 39> C 0.75745200 6.53455000 -0.35236100 
    14502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14503 | 40> B -0.76703000 1.20971400 -0.10601300 
    14504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14505 | 41> N -2.73864100 -0.93134000 -0.22992400 
    14506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14507 | 42> C -3.91673100 -1.72137200 -0.14115800 
    14508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14509 | 43> C -5.03918500 -0.85873000 -0.14440200 
    14510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14511 | 44> C -4.53452700 0.50156700 -0.18992200 
    14512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14513 | 45> C -3.12777300 0.40937000 -0.20496000 
    14514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14515 | 46> C -5.12531800 1.75829900 -0.20162400 
    14516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14517 | 47> C -4.32773200 2.92206900 -0.22179400 
    14518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14519 | 48> C -2.93472700 2.77288000 -0.20487900 
    14520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14521 | 49> C -2.27686400 1.51994600 -0.18055300 
    14522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14523 | 50> C -4.10754500 -3.09581600 0.02148300 
    14524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14525 | 51> C -5.41155700 -3.57900500 0.11093100 
    14526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14527 | 52> C -6.54907000 -2.74784700 0.05980000 
    14528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14529 | 53> C -6.33569700 -1.37145000 -0.05627500 
    14530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14531 | 54> C -5.01719300 4.30085100 -0.25431400 
    14532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14533 | 55> C -5.89419000 4.40912300 -1.52446000 
    14534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14535 | 56> C -5.90947700 4.46193300 0.99949800 
    14536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14537 | 57> C -4.00789400 5.46482500 -0.27240000 
    14538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14539 | 58> C -7.95413800 -3.37105400 0.15258800 
    14540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14541 | 59> C -8.09302800 -4.14329100 1.48610200 
    14542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14543 | 60> C -8.16178600 -4.34816800 -1.02887900 
    14544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14545 | 61> C -9.06798200 -2.30852100 0.09733400 
    14546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14547 | 62> P 3.04684700 -2.65826800 -0.78634600 
    14548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14549 | 63> C 3.33071900 -3.62300600 0.76076000 
    14550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14551 | 64> C 3.86809900 -4.91240500 0.69724300 
    14552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14553 | 65> C 4.09252000 -5.63509900 1.87066900 
    14554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14555 | 66> C 3.78173600 -5.07452700 3.10958300 
    14556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14557 | 67> C 3.24373200 -3.78670200 3.17783700 
    14558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14559 | 68> C 3.01853200 -3.06264000 2.00889200 
    14560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14561 | 69> S 3.45847100 -3.68798600 -2.42240900 
    14562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14563 | 70> H 3.80892100 4.21743600 0.39053100 
    14564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14565 | 71> H -0.48484500 4.08660600 0.50139500 
    14566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14567 | 72> H 5.87522000 2.27602400 -0.03652800 
    14568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14569 | 73> H 5.93914100 -1.96351600 -0.81300900 
    14570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14571 | 74> H 0.54129700 -3.99257600 -1.12671400 
    14572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14573 | 75> H -1.80125600 -3.36276400 -0.95011000 
    14574 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14575 | 76> H 9.27972100 -0.83729900 0.56536700 
    14576 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14577 | 77> H 7.88399800 -0.48307600 1.60018100 
    14578 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14579 | 78> H 7.82589300 -1.83696900 0.46476200 
    14580 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14581 | 79> H 9.18155200 -0.37521800 -1.93824600 
    14582 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14583 | 80> H 7.71890800 0.31038000 -2.67015200 
    14584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14585 | 81> H 7.72186200 -1.36041900 -2.09628500 
    14586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14587 | 82> H 9.33514500 1.47328900 -0.30196900 
    14588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14589 | 83> H 7.98436700 1.93352700 0.73751800 
    14590 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14591 | 84> H 7.92041800 2.25824000 -1.00675900 
    14592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14593 | 85> H 3.55357700 6.06872500 1.65689200 
    14594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14595 | 86> H 2.82598000 7.56460600 1.06681500 
    14596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14597 | 87> H 3.49562200 6.40640500 -0.08474400 
    14598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14599 | 88> H 1.38568300 5.57498800 2.94261700 
    14600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14601 | 89> H 0.76170700 7.12380300 2.34596700 
    14602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14603 | 90> H -0.17740200 5.64323100 2.12046100 
    14604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14605 | 91> H 1.24226800 6.39187500 -1.32353400 
    14606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14607 | 92> H 0.69299000 7.61130600 -0.15906300 
    14608 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14609 | 93> H -0.26373300 6.15052400 -0.43026000 
    14610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14611 | 94> H -6.20817200 1.84066800 -0.19946400 
    14612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14613 | 95> H -2.31962400 3.66160200 -0.22504900 
    14614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14615 | 96> H -3.28500400 -3.78914500 0.12133900 
    14616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14617 | 97> H -5.54037700 -4.64957700 0.23480500 
    14618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14619 | 98> H -7.17072200 -0.68067300 -0.06543100 
    14620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14621 | 99> H -6.66543200 3.63372300 -1.55502300 
    14622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14623 |100> H -6.39886200 5.38118900 -1.55873300 
    14624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14625 |101> H -5.28599500 4.30970100 -2.42932600 
    14626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14627 |102> H -5.31303500 4.39720000 1.91536600 
    14628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14629 |103> H -6.68420900 3.69112700 1.05177100 
    14630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14631 |104> H -6.41126500 5.43602600 0.98848500 
    14632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14633 |105> H -3.37389500 5.46902200 0.62044900 
    14634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14635 |106> H -3.36039000 5.43069500 -1.15470800 
    14636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14637 |107> H -4.54644300 6.41758700 -0.29671100 
    14638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14639 |108> H -9.09080900 -4.58918900 1.56558600 
    14640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14641 |109> H -7.94978600 -3.47567200 2.34188100 
    14642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14643 |110> H -7.36165100 -4.95264000 1.56880400 
    14644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14645 |111> H -9.15405400 -4.80968600 -0.97247900 
    14646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14647 |112> H -8.08400100 -3.82537000 -1.98764700 
    14648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14649 |113> H -7.42023200 -5.15249800 -1.02683600 
    14650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14651 |114> H -10.04592100 -2.79636400 0.15904900 
    14652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14653 |115> H -9.00007200 -1.60179900 0.93100900 
    14654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14655 |116> H -9.04272600 -1.73948800 -0.83784000 
    14656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14657 |117> H 4.10203900 -5.33735500 -0.27421900 
    14658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14659 |118> H 4.50903000 -6.63656700 1.81428700 
    14660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14661 |119> H 3.95621500 -5.63840900 4.02143900 
    14662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14663 |120> H 2.99892500 -3.34763200 4.14052900 
    14664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14665 |121> H 2.59819800 -2.06290200 2.07133700 
    14666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14667 |122> * 
    14668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14669 |123> 
    14670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14671 |124> 
    14672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14673 |125> 
    14674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14675 the following data has been read: error, multiplicity, opt_steps, 
    14676 scf_energy, n_alpha, n_beta 
    14677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14678 an error occured while reading the ORCA output file 
    14679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14680 last line read: 
    14681 \-------------------------------------------------------------------------------- 
    14682  
    14683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14684 the following data has been read: error, multiplicity, opt_steps 
    14685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14686 INPUT FILE 
    14687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14688  
    14689 ================================================================================ 
    14690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14691 NAME = hxf.inp 
    14692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14693 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    14694 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14695 | 2> %maxcore 145000 
    14696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14697 | 3> %pal nprocs 12 end 
    14698 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14699 | 4> %basis 
    14700 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14701 | 5> end 
    14702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14703 | 6> %tddft 
    14704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14705 | 7> nroots=5 
    14706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14707 | 8> TDA false 
    14708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14709 | 9> dosoc true 
    14710 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14711 | 10> printlevel 3 
    14712 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14713 | 11> end 
    14714 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14715 | 12> * xyz 0 1 
    14716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14717 | 13> C 1.35058200 4.52952000 0.37951100 
    14718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14719 | 14> C 2.60768600 3.91637200 0.21603000 
    14720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14721 | 15> C 2.69445100 2.53509200 0.05234800 
    14722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14723 | 16> C 1.49552000 1.78990100 0.05845800 
    14724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14725 | 17> C 0.20893200 2.32969400 0.15529000 
    14726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14727 | 18> C 0.19283900 3.72876800 0.33881700 
    14728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14729 | 19> C 3.77711900 1.57736500 -0.15307500 
    14730 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14731 | 20> C 3.16650900 0.30688700 -0.22195000 
    14732 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14733 | 21> N 1.78587100 0.44217000 -0.08916600 
    14734 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14735 | 22> C 5.16317900 1.66030500 -0.30881400 
    14736 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14737 | 23> C 5.92605300 0.50432800 -0.54671600 
    14738 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14739 | 24> C 5.26829700 -0.74234000 -0.59972800 
    14740 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14741 | 25> C 3.88894000 -0.86453300 -0.41529200 
    14742 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14743 | 26> C 0.84058700 -0.56468300 -0.21658400 
    14744 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14745 | 27> C 1.26203700 -1.89375100 -0.42602600 
    14746 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14747 | 28> C 0.27414000 -2.84527300 -0.70284200 
    14748 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14749 | 29> C -1.07555500 -2.53595500 -0.65248700 
    14750 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14751 | 30> C -1.48870400 -1.23193300 -0.32268500 
    14752 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14753 | 31> C -0.53224600 -0.18378200 -0.16432600 
    14754 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14755 | 32> C 1.20651700 6.05098300 0.59578300 
    14756 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14757 | 33> C 7.45296400 0.55164500 -0.75451700 
    14758 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14759 | 34> C 8.14821800 -0.29776100 0.33596300 
    14760 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14761 | 35> C 7.79880600 -0.02093500 -2.14970700 
    14762 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14763 | 36> C 8.01129000 1.98488900 -0.67362500 
    14764 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14765 | 37> C 2.56706600 6.77404500 0.60059000 
    14766 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14767 | 38> C 0.52084100 6.31484800 1.95748400 
    14768 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14769 | 39> C 0.34752300 6.66026800 -0.53770300 
    14770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14771 | 40> B -0.94897700 1.30499100 -0.01268400 
    14772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14773 | 41> N -2.84099100 -0.90790200 -0.19483600 
    14774 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14775 | 42> C -3.99175100 -1.74061100 -0.15034800 
    14776 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14777 | 43> C -5.14378500 -0.91886600 -0.17912600 
    14778 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14779 | 44> C -4.68732800 0.45889600 -0.19372700 
    14780 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14781 | 45> C -3.27798900 0.41806600 -0.16878400 
    14782 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14783 | 46> C -5.32404800 1.69274600 -0.20835800 
    14784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14785 | 47> C -4.56957300 2.88485600 -0.19252500 
    14786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14787 | 48> C -3.17299400 2.78663000 -0.14105200 
    14788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14789 | 49> C -2.46869300 1.55903100 -0.11372000 
    14790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14791 | 50> C -4.13731800 -3.12293300 -0.00900900 
    14792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14793 | 51> C -5.42516300 -3.65363500 0.03195300 
    14794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14795 | 52> C -6.58998900 -2.86335300 -0.04822100 
    14796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14797 | 53> C -6.42313800 -1.47874600 -0.14013400 
    14798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14799 | 54> C -5.30800800 4.23810900 -0.22491600 
    14800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14801 | 55> C -6.15834800 4.33143500 -1.51422800 
    14802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14803 | 56> C -6.23509000 4.34937400 1.00894700 
    14804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14805 | 57> C -4.34157100 5.43775700 -0.20425100 
    14806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14807 | 58> C -7.97356700 -3.53847700 -0.01464400 
    14808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14809 | 59> C -8.13187400 -4.33553200 1.30195700 
    14810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14811 | 60> C -8.10121500 -4.50473700 -1.21631900 
    14812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14813 | 61> C -9.12306900 -2.51640000 -0.09629100 
    14814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14815 | 62> P 3.00377400 -2.44864300 -0.35025700 
    14816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14817 | 63> C 3.22864900 -3.03537700 1.38772100 
    14818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14819 | 64> C 3.71732900 -4.32289500 1.62943600 
    14820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14821 | 65> C 3.88272100 -4.77262600 2.94044100 
    14822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14823 | 66> C 3.56205300 -3.93991400 4.01275600 
    14824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14825 | 67> C 3.07351300 -2.65252100 3.77514000 
    14826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14827 | 68> C 2.90621400 -2.20005600 2.46776500 
    14828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14829 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    14830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14831 | 70> H 3.51363500 4.51113500 0.21836800 
    14832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14833 | 71> H -0.76511600 4.21923900 0.46392400 
    14834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14835 | 72> H 5.64327200 2.63044100 -0.25940600 
    14836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14837 | 73> H 5.83006700 -1.64968200 -0.79983000 
    14838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14839 | 74> H 0.58938100 -3.84728200 -0.98153400 
    14840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14841 | 75> H -1.79521600 -3.29277500 -0.92205700 
    14842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14843 | 76> H 9.23492300 -0.27943700 0.19690400 
    14844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14845 | 77> H 7.92707900 0.09032400 1.33569200 
    14846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14847 | 78> H 7.82694600 -1.34266500 0.30509100 
    14848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14849 | 79> H 8.88244700 -0.00005200 -2.31116800 
    14850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14851 | 80> H 7.32556700 0.56756900 -2.94233900 
    14852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14853 | 81> H 7.46617900 -1.05665300 -2.26107700 
    14854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14855 | 82> H 9.09450300 1.96470400 -0.82855200 
    14856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14857 | 83> H 7.82798800 2.44128000 0.30484200 
    14858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14859 | 84> H 7.58144600 2.63486700 -1.44293200 
    14860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14861 | 85> H 3.21872700 6.41368600 1.40342200 
    14862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14863 | 86> H 2.41353800 7.84620000 0.75903000 
    14864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14865 | 87> H 3.09605500 6.65564900 -0.35084100 
    14866 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14867 | 88> H 1.11418700 5.90315100 2.78039400 
    14868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14869 | 89> H 0.40735700 7.39175700 2.12532600 
    14870 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14871 | 90> H -0.47458700 5.86399700 2.00729400 
    14872 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14873 | 91> H 0.81221700 6.49264600 -1.51473900 
    14874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14875 | 92> H 0.23746000 7.74110000 -0.39424300 
    14876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14877 | 93> H -0.65638300 6.22683900 -0.56804900 
    14878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14879 | 94> H -6.40889500 1.73494900 -0.23535300 
    14880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14881 | 95> H -2.59309500 3.69859700 -0.13318200 
    14882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14883 | 96> H -3.29359200 -3.78717000 0.10968800 
    14884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14885 | 97> H -5.51871700 -4.72970000 0.13894100 
    14886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14887 | 98> H -7.28184000 -0.81820100 -0.16932400 
    14888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14889 | 99> H -6.90058700 3.52975300 -1.57222500 
    14890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14891 |100> H -6.69672300 5.28523300 -1.54881500 
    14892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14893 |101> H -5.52625000 4.26523100 -2.40564700 
    14894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14895 |102> H -5.65820700 4.29597600 1.93795400 
    14896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14897 |103> H -6.97973000 3.54830000 1.03293700 
    14898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14899 |104> H -6.77425900 5.30328500 0.99736500 
    14900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14901 |105> H -3.72896100 5.45211600 0.70328000 
    14902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14903 |106> H -3.67298300 5.43806500 -1.07143600 
    14904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14905 |107> H -4.91319800 6.37097400 -0.22943200 
    14906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14907 |108> H -9.11455200 -4.81896600 1.33842100 
    14908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14909 |109> H -8.04483800 -3.67640000 2.17176100 
    14910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14911 |110> H -7.37428900 -5.11859200 1.40008600 
    14912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14913 |111> H -9.07644200 -5.00429400 -1.20303300 
    14914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14915 |112> H -8.00853300 -3.96496700 -2.16432200 
    14916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14917 |113> H -7.32964800 -5.27989100 -1.19745400 
    14918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14919 |114> H -10.08398300 -3.04029400 -0.07718600 
    14920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14921 |115> H -9.11109300 -1.82050700 0.74904100 
    14922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14923 |116> H -9.08475200 -1.93288000 -1.02203000 
    14924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14925 |117> H 3.95930500 -4.95503300 0.77946000 
    14926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14927 |118> H 4.26217700 -5.77400800 3.12172200 
    14928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14929 |119> H 3.69117200 -4.29107500 5.03253300 
    14930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14931 |120> H 2.82239700 -2.00182000 4.60765400 
    14932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14933 |121> H 2.52441400 -1.19838800 2.29470900 
    14934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14935 |122> * 
    14936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14937 |123> 
    14938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14939 |124> 
    14940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14941 |125> 
    14942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14943 the following data has been read: error, multiplicity, opt_steps 
    14944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14945 an error occured while reading the ORCA output file 
    14946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14947 last line read: 
    14948 \-------------------------------------------------------------------------------- 
    14949  
    14950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14951 the following data has been read: error, multiplicity, opt_steps, 
    14952 scf_energy, n_alpha, n_beta 
    14953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14954 INPUT FILE 
    14955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14956  
    14957 ================================================================================ 
    14958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14959 NAME = hxf.inp 
    14960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14961 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    14962 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14963 | 2> %maxcore 230000 
    14964 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14965 | 3> %pal nprocs 24 end 
    14966 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14967 | 4> %basis 
    14968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14969 | 5> end 
    14970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14971 | 6> %tddft 
    14972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14973 | 7> nroots=5 
    14974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14975 | 8> TDA false 
    14976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14977 | 9> dosoc true 
    14978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14979 | 10> printlevel 3 
    14980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14981 | 11> end 
    14982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14983 | 12> * xyz 0 1 
    14984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14985 | 13> C 1.64409500 4.31967000 0.47598700 
    14986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14987 | 14> C 2.88006300 3.66435400 0.31572700 
    14988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14989 | 15> C 2.91705300 2.29386800 0.06506300 
    14990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14991 | 16> C 1.69069100 1.60259600 -0.02634400 
    14992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14993 | 17> C 0.42531800 2.18581300 0.08936900 
    14994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14995 | 18> C 0.45737000 3.57015100 0.36026900 
    14996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14997 | 19> C 3.96753200 1.30283700 -0.14268100 
    14998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    14999 | 20> C 3.30955600 0.06783600 -0.33624500 
    15000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15001 | 21> N 1.93184300 0.25723600 -0.26083200 
    15002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15003 | 22> C 5.36247800 1.33320100 -0.18527700 
    15004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15005 | 23> C 6.09374300 0.15731200 -0.42307300 
    15006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15007 | 24> C 5.39015300 -1.04960500 -0.61101800 
    15008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15009 | 25> C 3.99388300 -1.12086700 -0.56238500 
    15010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15011 | 26> C 0.95279800 -0.71432400 -0.39652900 
    15012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15013 | 27> C 1.32317300 -2.05141500 -0.64944600 
    15014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15015 | 28> C 0.28775000 -2.97355000 -0.84934100 
    15016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15017 | 29> C -1.04713500 -2.62353800 -0.73129800 
    15018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15019 | 30> C -1.40323200 -1.30278400 -0.40318500 
    15020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15021 | 31> C -0.40535300 -0.29009800 -0.28388400 
    15022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15023 | 32> C 1.55478200 5.83184700 0.77225400 
    15024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15025 | 33> C 7.63429500 0.14147500 -0.48630500 
    15026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15027 | 34> C 8.18484100 -0.81274900 0.60032900 
    15028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15029 | 35> C 8.08751900 -0.35258800 -1.88084900 
    15030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15031 | 36> C 8.24369400 1.53634100 -0.24954900 
    15032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15033 | 37> C 2.94211500 6.49684300 0.85572200 
    15034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15035 | 38> C 0.83672700 6.05313300 2.12483300 
    15036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15037 | 39> C 0.75745200 6.53455000 -0.35236100 
    15038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15039 | 40> B -0.76703000 1.20971400 -0.10601300 
    15040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15041 | 41> N -2.73864100 -0.93134000 -0.22992400 
    15042 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15043 | 42> C -3.91673100 -1.72137200 -0.14115800 
    15044 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15045 | 43> C -5.03918500 -0.85873000 -0.14440200 
    15046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15047 | 44> C -4.53452700 0.50156700 -0.18992200 
    15048 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15049 | 45> C -3.12777300 0.40937000 -0.20496000 
    15050 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15051 | 46> C -5.12531800 1.75829900 -0.20162400 
    15052 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15053 | 47> C -4.32773200 2.92206900 -0.22179400 
    15054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15055 | 48> C -2.93472700 2.77288000 -0.20487900 
    15056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15057 | 49> C -2.27686400 1.51994600 -0.18055300 
    15058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15059 | 50> C -4.10754500 -3.09581600 0.02148300 
    15060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15061 | 51> C -5.41155700 -3.57900500 0.11093100 
    15062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15063 | 52> C -6.54907000 -2.74784700 0.05980000 
    15064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15065 | 53> C -6.33569700 -1.37145000 -0.05627500 
    15066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15067 | 54> C -5.01719300 4.30085100 -0.25431400 
    15068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15069 | 55> C -5.89419000 4.40912300 -1.52446000 
    15070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15071 | 56> C -5.90947700 4.46193300 0.99949800 
    15072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15073 | 57> C -4.00789400 5.46482500 -0.27240000 
    15074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15075 | 58> C -7.95413800 -3.37105400 0.15258800 
    15076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15077 | 59> C -8.09302800 -4.14329100 1.48610200 
    15078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15079 | 60> C -8.16178600 -4.34816800 -1.02887900 
    15080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15081 | 61> C -9.06798200 -2.30852100 0.09733400 
    15082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15083 | 62> P 3.04684700 -2.65826800 -0.78634600 
    15084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15085 | 63> C 3.33071900 -3.62300600 0.76076000 
    15086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15087 | 64> C 3.86809900 -4.91240500 0.69724300 
    15088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15089 | 65> C 4.09252000 -5.63509900 1.87066900 
    15090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15091 | 66> C 3.78173600 -5.07452700 3.10958300 
    15092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15093 | 67> C 3.24373200 -3.78670200 3.17783700 
    15094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15095 | 68> C 3.01853200 -3.06264000 2.00889200 
    15096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15097 | 69> S 3.45847100 -3.68798600 -2.42240900 
    15098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15099 | 70> H 3.80892100 4.21743600 0.39053100 
    15100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15101 | 71> H -0.48484500 4.08660600 0.50139500 
    15102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15103 | 72> H 5.87522000 2.27602400 -0.03652800 
    15104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15105 | 73> H 5.93914100 -1.96351600 -0.81300900 
    15106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15107 | 74> H 0.54129700 -3.99257600 -1.12671400 
    15108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15109 | 75> H -1.80125600 -3.36276400 -0.95011000 
    15110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15111 | 76> H 9.27972100 -0.83729900 0.56536700 
    15112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15113 | 77> H 7.88399800 -0.48307600 1.60018100 
    15114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15115 | 78> H 7.82589300 -1.83696900 0.46476200 
    15116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15117 | 79> H 9.18155200 -0.37521800 -1.93824600 
    15118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15119 | 80> H 7.71890800 0.31038000 -2.67015200 
    15120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15121 | 81> H 7.72186200 -1.36041900 -2.09628500 
    15122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15123 | 82> H 9.33514500 1.47328900 -0.30196900 
    15124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15125 | 83> H 7.98436700 1.93352700 0.73751800 
    15126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15127 | 84> H 7.92041800 2.25824000 -1.00675900 
    15128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15129 | 85> H 3.55357700 6.06872500 1.65689200 
    15130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15131 | 86> H 2.82598000 7.56460600 1.06681500 
    15132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15133 | 87> H 3.49562200 6.40640500 -0.08474400 
    15134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15135 | 88> H 1.38568300 5.57498800 2.94261700 
    15136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15137 | 89> H 0.76170700 7.12380300 2.34596700 
    15138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15139 | 90> H -0.17740200 5.64323100 2.12046100 
    15140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15141 | 91> H 1.24226800 6.39187500 -1.32353400 
    15142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15143 | 92> H 0.69299000 7.61130600 -0.15906300 
    15144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15145 | 93> H -0.26373300 6.15052400 -0.43026000 
    15146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15147 | 94> H -6.20817200 1.84066800 -0.19946400 
    15148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15149 | 95> H -2.31962400 3.66160200 -0.22504900 
    15150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15151 | 96> H -3.28500400 -3.78914500 0.12133900 
    15152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15153 | 97> H -5.54037700 -4.64957700 0.23480500 
    15154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15155 | 98> H -7.17072200 -0.68067300 -0.06543100 
    15156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15157 | 99> H -6.66543200 3.63372300 -1.55502300 
    15158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15159 |100> H -6.39886200 5.38118900 -1.55873300 
    15160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15161 |101> H -5.28599500 4.30970100 -2.42932600 
    15162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15163 |102> H -5.31303500 4.39720000 1.91536600 
    15164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15165 |103> H -6.68420900 3.69112700 1.05177100 
    15166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15167 |104> H -6.41126500 5.43602600 0.98848500 
    15168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15169 |105> H -3.37389500 5.46902200 0.62044900 
    15170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15171 |106> H -3.36039000 5.43069500 -1.15470800 
    15172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15173 |107> H -4.54644300 6.41758700 -0.29671100 
    15174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15175 |108> H -9.09080900 -4.58918900 1.56558600 
    15176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15177 |109> H -7.94978600 -3.47567200 2.34188100 
    15178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15179 |110> H -7.36165100 -4.95264000 1.56880400 
    15180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15181 |111> H -9.15405400 -4.80968600 -0.97247900 
    15182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15183 |112> H -8.08400100 -3.82537000 -1.98764700 
    15184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15185 |113> H -7.42023200 -5.15249800 -1.02683600 
    15186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15187 |114> H -10.04592100 -2.79636400 0.15904900 
    15188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15189 |115> H -9.00007200 -1.60179900 0.93100900 
    15190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15191 |116> H -9.04272600 -1.73948800 -0.83784000 
    15192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15193 |117> H 4.10203900 -5.33735500 -0.27421900 
    15194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15195 |118> H 4.50903000 -6.63656700 1.81428700 
    15196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15197 |119> H 3.95621500 -5.63840900 4.02143900 
    15198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15199 |120> H 2.99892500 -3.34763200 4.14052900 
    15200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15201 |121> H 2.59819800 -2.06290200 2.07133700 
    15202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15203 |122> * 
    15204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15205 |123> 
    15206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15207 |124> 
    15208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15209 |125> 
    15210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15211 the following data has been read: error, multiplicity, opt_steps, 
    15212 scf_energy, n_alpha, n_beta 
    15213 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    15214 error while parsing Q-Chem output 
    15215 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    15216 last line read: * O R C A * 
    15217  
    15218 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    15219 the following data has been read: error, multiplicity, opt_steps, 
    15220 scf_energy, n_alpha, n_beta 
    15221 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15222 an error occured while reading the ORCA output file 
    15223 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15224 last line read: 
    15225 \-------------------------------------------------------------------------------- 
    15226  
    15227 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15228 the following data has been read: error, multiplicity, opt_steps, 
    15229 scf_energy, n_alpha, n_beta 
    15230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15231 INPUT FILE 
    15232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15233  
    15234 ================================================================================ 
    15235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15236 NAME = hxf.inp 
    15237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15238 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    15239 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15240 | 2> %maxcore 230000 
    15241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15242 | 3> %pal nprocs 24 end 
    15243 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15244 | 4> %basis 
    15245 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15246 | 5> end 
    15247 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15248 | 6> %tddft 
    15249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15250 | 7> nroots=5 
    15251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15252 | 8> TDA false 
    15253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15254 | 9> dosoc true 
    15255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15256 | 10> printlevel 3 
    15257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15258 | 11> end 
    15259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15260 | 12> * xyz 0 1 
    15261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15262 | 13> C 1.64409500 4.31967000 0.47598700 
    15263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15264 | 14> C 2.88006300 3.66435400 0.31572700 
    15265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15266 | 15> C 2.91705300 2.29386800 0.06506300 
    15267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15268 | 16> C 1.69069100 1.60259600 -0.02634400 
    15269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15270 | 17> C 0.42531800 2.18581300 0.08936900 
    15271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15272 | 18> C 0.45737000 3.57015100 0.36026900 
    15273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15274 | 19> C 3.96753200 1.30283700 -0.14268100 
    15275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15276 | 20> C 3.30955600 0.06783600 -0.33624500 
    15277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15278 | 21> N 1.93184300 0.25723600 -0.26083200 
    15279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15280 | 22> C 5.36247800 1.33320100 -0.18527700 
    15281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15282 | 23> C 6.09374300 0.15731200 -0.42307300 
    15283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15284 | 24> C 5.39015300 -1.04960500 -0.61101800 
    15285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15286 | 25> C 3.99388300 -1.12086700 -0.56238500 
    15287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15288 | 26> C 0.95279800 -0.71432400 -0.39652900 
    15289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15290 | 27> C 1.32317300 -2.05141500 -0.64944600 
    15291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15292 | 28> C 0.28775000 -2.97355000 -0.84934100 
    15293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15294 | 29> C -1.04713500 -2.62353800 -0.73129800 
    15295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15296 | 30> C -1.40323200 -1.30278400 -0.40318500 
    15297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15298 | 31> C -0.40535300 -0.29009800 -0.28388400 
    15299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15300 | 32> C 1.55478200 5.83184700 0.77225400 
    15301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15302 | 33> C 7.63429500 0.14147500 -0.48630500 
    15303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15304 | 34> C 8.18484100 -0.81274900 0.60032900 
    15305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15306 | 35> C 8.08751900 -0.35258800 -1.88084900 
    15307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15308 | 36> C 8.24369400 1.53634100 -0.24954900 
    15309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15310 | 37> C 2.94211500 6.49684300 0.85572200 
    15311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15312 | 38> C 0.83672700 6.05313300 2.12483300 
    15313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15314 | 39> C 0.75745200 6.53455000 -0.35236100 
    15315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15316 | 40> B -0.76703000 1.20971400 -0.10601300 
    15317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15318 | 41> N -2.73864100 -0.93134000 -0.22992400 
    15319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15320 | 42> C -3.91673100 -1.72137200 -0.14115800 
    15321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15322 | 43> C -5.03918500 -0.85873000 -0.14440200 
    15323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15324 | 44> C -4.53452700 0.50156700 -0.18992200 
    15325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15326 | 45> C -3.12777300 0.40937000 -0.20496000 
    15327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15328 | 46> C -5.12531800 1.75829900 -0.20162400 
    15329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15330 | 47> C -4.32773200 2.92206900 -0.22179400 
    15331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15332 | 48> C -2.93472700 2.77288000 -0.20487900 
    15333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15334 | 49> C -2.27686400 1.51994600 -0.18055300 
    15335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15336 | 50> C -4.10754500 -3.09581600 0.02148300 
    15337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15338 | 51> C -5.41155700 -3.57900500 0.11093100 
    15339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15340 | 52> C -6.54907000 -2.74784700 0.05980000 
    15341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15342 | 53> C -6.33569700 -1.37145000 -0.05627500 
    15343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15344 | 54> C -5.01719300 4.30085100 -0.25431400 
    15345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15346 | 55> C -5.89419000 4.40912300 -1.52446000 
    15347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15348 | 56> C -5.90947700 4.46193300 0.99949800 
    15349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15350 | 57> C -4.00789400 5.46482500 -0.27240000 
    15351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15352 | 58> C -7.95413800 -3.37105400 0.15258800 
    15353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15354 | 59> C -8.09302800 -4.14329100 1.48610200 
    15355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15356 | 60> C -8.16178600 -4.34816800 -1.02887900 
    15357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15358 | 61> C -9.06798200 -2.30852100 0.09733400 
    15359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15360 | 62> P 3.04684700 -2.65826800 -0.78634600 
    15361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15362 | 63> C 3.33071900 -3.62300600 0.76076000 
    15363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15364 | 64> C 3.86809900 -4.91240500 0.69724300 
    15365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15366 | 65> C 4.09252000 -5.63509900 1.87066900 
    15367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15368 | 66> C 3.78173600 -5.07452700 3.10958300 
    15369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15370 | 67> C 3.24373200 -3.78670200 3.17783700 
    15371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15372 | 68> C 3.01853200 -3.06264000 2.00889200 
    15373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15374 | 69> S 3.45847100 -3.68798600 -2.42240900 
    15375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15376 | 70> H 3.80892100 4.21743600 0.39053100 
    15377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15378 | 71> H -0.48484500 4.08660600 0.50139500 
    15379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15380 | 72> H 5.87522000 2.27602400 -0.03652800 
    15381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15382 | 73> H 5.93914100 -1.96351600 -0.81300900 
    15383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15384 | 74> H 0.54129700 -3.99257600 -1.12671400 
    15385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15386 | 75> H -1.80125600 -3.36276400 -0.95011000 
    15387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15388 | 76> H 9.27972100 -0.83729900 0.56536700 
    15389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15390 | 77> H 7.88399800 -0.48307600 1.60018100 
    15391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15392 | 78> H 7.82589300 -1.83696900 0.46476200 
    15393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15394 | 79> H 9.18155200 -0.37521800 -1.93824600 
    15395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15396 | 80> H 7.71890800 0.31038000 -2.67015200 
    15397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15398 | 81> H 7.72186200 -1.36041900 -2.09628500 
    15399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15400 | 82> H 9.33514500 1.47328900 -0.30196900 
    15401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15402 | 83> H 7.98436700 1.93352700 0.73751800 
    15403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15404 | 84> H 7.92041800 2.25824000 -1.00675900 
    15405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15406 | 85> H 3.55357700 6.06872500 1.65689200 
    15407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15408 | 86> H 2.82598000 7.56460600 1.06681500 
    15409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15410 | 87> H 3.49562200 6.40640500 -0.08474400 
    15411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15412 | 88> H 1.38568300 5.57498800 2.94261700 
    15413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15414 | 89> H 0.76170700 7.12380300 2.34596700 
    15415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15416 | 90> H -0.17740200 5.64323100 2.12046100 
    15417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15418 | 91> H 1.24226800 6.39187500 -1.32353400 
    15419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15420 | 92> H 0.69299000 7.61130600 -0.15906300 
    15421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15422 | 93> H -0.26373300 6.15052400 -0.43026000 
    15423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15424 | 94> H -6.20817200 1.84066800 -0.19946400 
    15425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15426 | 95> H -2.31962400 3.66160200 -0.22504900 
    15427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15428 | 96> H -3.28500400 -3.78914500 0.12133900 
    15429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15430 | 97> H -5.54037700 -4.64957700 0.23480500 
    15431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15432 | 98> H -7.17072200 -0.68067300 -0.06543100 
    15433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15434 | 99> H -6.66543200 3.63372300 -1.55502300 
    15435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15436 |100> H -6.39886200 5.38118900 -1.55873300 
    15437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15438 |101> H -5.28599500 4.30970100 -2.42932600 
    15439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15440 |102> H -5.31303500 4.39720000 1.91536600 
    15441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15442 |103> H -6.68420900 3.69112700 1.05177100 
    15443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15444 |104> H -6.41126500 5.43602600 0.98848500 
    15445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15446 |105> H -3.37389500 5.46902200 0.62044900 
    15447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15448 |106> H -3.36039000 5.43069500 -1.15470800 
    15449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15450 |107> H -4.54644300 6.41758700 -0.29671100 
    15451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15452 |108> H -9.09080900 -4.58918900 1.56558600 
    15453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15454 |109> H -7.94978600 -3.47567200 2.34188100 
    15455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15456 |110> H -7.36165100 -4.95264000 1.56880400 
    15457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15458 |111> H -9.15405400 -4.80968600 -0.97247900 
    15459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15460 |112> H -8.08400100 -3.82537000 -1.98764700 
    15461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15462 |113> H -7.42023200 -5.15249800 -1.02683600 
    15463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15464 |114> H -10.04592100 -2.79636400 0.15904900 
    15465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15466 |115> H -9.00007200 -1.60179900 0.93100900 
    15467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15468 |116> H -9.04272600 -1.73948800 -0.83784000 
    15469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15470 |117> H 4.10203900 -5.33735500 -0.27421900 
    15471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15472 |118> H 4.50903000 -6.63656700 1.81428700 
    15473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15474 |119> H 3.95621500 -5.63840900 4.02143900 
    15475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15476 |120> H 2.99892500 -3.34763200 4.14052900 
    15477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15478 |121> H 2.59819800 -2.06290200 2.07133700 
    15479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15480 |122> * 
    15481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15482 |123> 
    15483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15484 |124> 
    15485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15486 |125> 
    15487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15488 the following data has been read: error, multiplicity, opt_steps, 
    15489 scf_energy, n_alpha, n_beta 
    15490 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    15491 error while parsing Psi4 output 
    15492 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    15493 last line read: * O R C A * 
    15494  
    15495 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    15496 the following data has been read: error, multiplicity, opt_steps, 
    15497 scf_energy, n_alpha, n_beta 
    15498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15499 an error occured while reading the ORCA output file 
    15500  
    15501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15502 an error occured while reading the ORCA output file 
    15503 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15504 last line read: 
    15505 \-------------------------------------------------------------------------------- 
    15506  
    15507 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15508 the following data has been read: error, multiplicity, opt_steps, 
    15509 scf_energy, n_alpha, n_beta 
    15510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15511 INPUT FILE 
    15512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15513  
    15514 ================================================================================ 
    15515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15516 NAME = hxf.inp 
    15517 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15518 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    15519 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15520 | 2> %maxcore 230000 
    15521 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15522 | 3> %pal nprocs 24 end 
    15523 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15524 | 4> %basis 
    15525 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15526 | 5> end 
    15527 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15528 | 6> %tddft 
    15529 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15530 | 7> nroots=5 
    15531 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15532 | 8> TDA false 
    15533 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15534 | 9> dosoc true 
    15535 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15536 | 10> printlevel 3 
    15537 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15538 | 11> end 
    15539 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15540 | 12> * xyz 0 1 
    15541 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15542 | 13> C 1.64409500 4.31967000 0.47598700 
    15543 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15544 | 14> C 2.88006300 3.66435400 0.31572700 
    15545 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15546 | 15> C 2.91705300 2.29386800 0.06506300 
    15547 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15548 | 16> C 1.69069100 1.60259600 -0.02634400 
    15549 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15550 | 17> C 0.42531800 2.18581300 0.08936900 
    15551 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15552 | 18> C 0.45737000 3.57015100 0.36026900 
    15553 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15554 | 19> C 3.96753200 1.30283700 -0.14268100 
    15555 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15556 | 20> C 3.30955600 0.06783600 -0.33624500 
    15557 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15558 | 21> N 1.93184300 0.25723600 -0.26083200 
    15559 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15560 | 22> C 5.36247800 1.33320100 -0.18527700 
    15561 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15562 | 23> C 6.09374300 0.15731200 -0.42307300 
    15563 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15564 | 24> C 5.39015300 -1.04960500 -0.61101800 
    15565 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15566 | 25> C 3.99388300 -1.12086700 -0.56238500 
    15567 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15568 | 26> C 0.95279800 -0.71432400 -0.39652900 
    15569 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15570 | 27> C 1.32317300 -2.05141500 -0.64944600 
    15571 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15572 | 28> C 0.28775000 -2.97355000 -0.84934100 
    15573 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15574 | 29> C -1.04713500 -2.62353800 -0.73129800 
    15575 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15576 | 30> C -1.40323200 -1.30278400 -0.40318500 
    15577 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15578 | 31> C -0.40535300 -0.29009800 -0.28388400 
    15579 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15580 | 32> C 1.55478200 5.83184700 0.77225400 
    15581 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15582 | 33> C 7.63429500 0.14147500 -0.48630500 
    15583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15584 | 34> C 8.18484100 -0.81274900 0.60032900 
    15585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15586 | 35> C 8.08751900 -0.35258800 -1.88084900 
    15587 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15588 | 36> C 8.24369400 1.53634100 -0.24954900 
    15589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15590 | 37> C 2.94211500 6.49684300 0.85572200 
    15591 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15592 | 38> C 0.83672700 6.05313300 2.12483300 
    15593 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15594 | 39> C 0.75745200 6.53455000 -0.35236100 
    15595 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15596 | 40> B -0.76703000 1.20971400 -0.10601300 
    15597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15598 | 41> N -2.73864100 -0.93134000 -0.22992400 
    15599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15600 | 42> C -3.91673100 -1.72137200 -0.14115800 
    15601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15602 | 43> C -5.03918500 -0.85873000 -0.14440200 
    15603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15604 | 44> C -4.53452700 0.50156700 -0.18992200 
    15605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15606 | 45> C -3.12777300 0.40937000 -0.20496000 
    15607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15608 | 46> C -5.12531800 1.75829900 -0.20162400 
    15609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15610 | 47> C -4.32773200 2.92206900 -0.22179400 
    15611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15612 | 48> C -2.93472700 2.77288000 -0.20487900 
    15613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15614 | 49> C -2.27686400 1.51994600 -0.18055300 
    15615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15616 | 50> C -4.10754500 -3.09581600 0.02148300 
    15617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15618 | 51> C -5.41155700 -3.57900500 0.11093100 
    15619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15620 | 52> C -6.54907000 -2.74784700 0.05980000 
    15621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15622 | 53> C -6.33569700 -1.37145000 -0.05627500 
    15623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15624 | 54> C -5.01719300 4.30085100 -0.25431400 
    15625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15626 | 55> C -5.89419000 4.40912300 -1.52446000 
    15627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15628 | 56> C -5.90947700 4.46193300 0.99949800 
    15629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15630 | 57> C -4.00789400 5.46482500 -0.27240000 
    15631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15632 | 58> C -7.95413800 -3.37105400 0.15258800 
    15633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15634 | 59> C -8.09302800 -4.14329100 1.48610200 
    15635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15636 | 60> C -8.16178600 -4.34816800 -1.02887900 
    15637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15638 | 61> C -9.06798200 -2.30852100 0.09733400 
    15639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15640 | 62> P 3.04684700 -2.65826800 -0.78634600 
    15641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15642 | 63> C 3.33071900 -3.62300600 0.76076000 
    15643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15644 | 64> C 3.86809900 -4.91240500 0.69724300 
    15645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15646 | 65> C 4.09252000 -5.63509900 1.87066900 
    15647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15648 | 66> C 3.78173600 -5.07452700 3.10958300 
    15649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15650 | 67> C 3.24373200 -3.78670200 3.17783700 
    15651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15652 | 68> C 3.01853200 -3.06264000 2.00889200 
    15653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15654 | 69> S 3.45847100 -3.68798600 -2.42240900 
    15655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15656 | 70> H 3.80892100 4.21743600 0.39053100 
    15657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15658 | 71> H -0.48484500 4.08660600 0.50139500 
    15659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15660 | 72> H 5.87522000 2.27602400 -0.03652800 
    15661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15662 | 73> H 5.93914100 -1.96351600 -0.81300900 
    15663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15664 | 74> H 0.54129700 -3.99257600 -1.12671400 
    15665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15666 | 75> H -1.80125600 -3.36276400 -0.95011000 
    15667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15668 | 76> H 9.27972100 -0.83729900 0.56536700 
    15669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15670 | 77> H 7.88399800 -0.48307600 1.60018100 
    15671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15672 | 78> H 7.82589300 -1.83696900 0.46476200 
    15673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15674 | 79> H 9.18155200 -0.37521800 -1.93824600 
    15675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15676 | 80> H 7.71890800 0.31038000 -2.67015200 
    15677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15678 | 81> H 7.72186200 -1.36041900 -2.09628500 
    15679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15680 | 82> H 9.33514500 1.47328900 -0.30196900 
    15681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15682 | 83> H 7.98436700 1.93352700 0.73751800 
    15683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15684 | 84> H 7.92041800 2.25824000 -1.00675900 
    15685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15686 | 85> H 3.55357700 6.06872500 1.65689200 
    15687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15688 | 86> H 2.82598000 7.56460600 1.06681500 
    15689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15690 | 87> H 3.49562200 6.40640500 -0.08474400 
    15691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15692 | 88> H 1.38568300 5.57498800 2.94261700 
    15693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15694 | 89> H 0.76170700 7.12380300 2.34596700 
    15695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15696 | 90> H -0.17740200 5.64323100 2.12046100 
    15697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15698 | 91> H 1.24226800 6.39187500 -1.32353400 
    15699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15700 | 92> H 0.69299000 7.61130600 -0.15906300 
    15701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15702 | 93> H -0.26373300 6.15052400 -0.43026000 
    15703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15704 | 94> H -6.20817200 1.84066800 -0.19946400 
    15705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15706 | 95> H -2.31962400 3.66160200 -0.22504900 
    15707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15708 | 96> H -3.28500400 -3.78914500 0.12133900 
    15709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15710 | 97> H -5.54037700 -4.64957700 0.23480500 
    15711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15712 | 98> H -7.17072200 -0.68067300 -0.06543100 
    15713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15714 | 99> H -6.66543200 3.63372300 -1.55502300 
    15715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15716 |100> H -6.39886200 5.38118900 -1.55873300 
    15717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15718 |101> H -5.28599500 4.30970100 -2.42932600 
    15719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15720 |102> H -5.31303500 4.39720000 1.91536600 
    15721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15722 |103> H -6.68420900 3.69112700 1.05177100 
    15723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15724 |104> H -6.41126500 5.43602600 0.98848500 
    15725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15726 |105> H -3.37389500 5.46902200 0.62044900 
    15727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15728 |106> H -3.36039000 5.43069500 -1.15470800 
    15729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15730 |107> H -4.54644300 6.41758700 -0.29671100 
    15731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15732 |108> H -9.09080900 -4.58918900 1.56558600 
    15733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15734 |109> H -7.94978600 -3.47567200 2.34188100 
    15735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15736 |110> H -7.36165100 -4.95264000 1.56880400 
    15737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15738 |111> H -9.15405400 -4.80968600 -0.97247900 
    15739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15740 |112> H -8.08400100 -3.82537000 -1.98764700 
    15741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15742 |113> H -7.42023200 -5.15249800 -1.02683600 
    15743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15744 |114> H -10.04592100 -2.79636400 0.15904900 
    15745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15746 |115> H -9.00007200 -1.60179900 0.93100900 
    15747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15748 |116> H -9.04272600 -1.73948800 -0.83784000 
    15749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15750 |117> H 4.10203900 -5.33735500 -0.27421900 
    15751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15752 |118> H 4.50903000 -6.63656700 1.81428700 
    15753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15754 |119> H 3.95621500 -5.63840900 4.02143900 
    15755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15756 |120> H 2.99892500 -3.34763200 4.14052900 
    15757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15758 |121> H 2.59819800 -2.06290200 2.07133700 
    15759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15760 |122> * 
    15761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15762 |123> 
    15763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15764 |124> 
    15765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15766 |125> 
    15767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15768 the following data has been read: error, multiplicity, opt_steps, 
    15769 scf_energy, n_alpha, n_beta 
    15770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15771 an error occured while reading the ORCA output file 
    15772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15773 last line read: 
    15774 \-------------------------------------------------------------------------------- 
    15775  
    15776 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15777 the following data has been read: error, multiplicity, opt_steps, 
    15778 scf_energy, n_alpha, n_beta 
    15779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15780 INPUT FILE 
    15781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15782  
    15783 ================================================================================ 
    15784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15785 NAME = hxf.inp 
    15786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15787 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    15788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15789 | 2> %maxcore 230000 
    15790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15791 | 3> %pal nprocs 24 end 
    15792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15793 | 4> %basis 
    15794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15795 | 5> end 
    15796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15797 | 6> %tddft 
    15798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15799 | 7> nroots=5 
    15800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15801 | 8> TDA false 
    15802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15803 | 9> dosoc true 
    15804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15805 | 10> printlevel 3 
    15806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15807 | 11> end 
    15808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15809 | 12> * xyz 0 1 
    15810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15811 | 13> C 1.64409500 4.31967000 0.47598700 
    15812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15813 | 14> C 2.88006300 3.66435400 0.31572700 
    15814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15815 | 15> C 2.91705300 2.29386800 0.06506300 
    15816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15817 | 16> C 1.69069100 1.60259600 -0.02634400 
    15818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15819 | 17> C 0.42531800 2.18581300 0.08936900 
    15820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15821 | 18> C 0.45737000 3.57015100 0.36026900 
    15822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15823 | 19> C 3.96753200 1.30283700 -0.14268100 
    15824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15825 | 20> C 3.30955600 0.06783600 -0.33624500 
    15826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15827 | 21> N 1.93184300 0.25723600 -0.26083200 
    15828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15829 | 22> C 5.36247800 1.33320100 -0.18527700 
    15830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15831 | 23> C 6.09374300 0.15731200 -0.42307300 
    15832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15833 | 24> C 5.39015300 -1.04960500 -0.61101800 
    15834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15835 | 25> C 3.99388300 -1.12086700 -0.56238500 
    15836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15837 | 26> C 0.95279800 -0.71432400 -0.39652900 
    15838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15839 | 27> C 1.32317300 -2.05141500 -0.64944600 
    15840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15841 | 28> C 0.28775000 -2.97355000 -0.84934100 
    15842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15843 | 29> C -1.04713500 -2.62353800 -0.73129800 
    15844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15845 | 30> C -1.40323200 -1.30278400 -0.40318500 
    15846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15847 | 31> C -0.40535300 -0.29009800 -0.28388400 
    15848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15849 | 32> C 1.55478200 5.83184700 0.77225400 
    15850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15851 | 33> C 7.63429500 0.14147500 -0.48630500 
    15852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15853 | 34> C 8.18484100 -0.81274900 0.60032900 
    15854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15855 | 35> C 8.08751900 -0.35258800 -1.88084900 
    15856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15857 | 36> C 8.24369400 1.53634100 -0.24954900 
    15858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15859 | 37> C 2.94211500 6.49684300 0.85572200 
    15860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15861 | 38> C 0.83672700 6.05313300 2.12483300 
    15862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15863 | 39> C 0.75745200 6.53455000 -0.35236100 
    15864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15865 | 40> B -0.76703000 1.20971400 -0.10601300 
    15866 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15867 | 41> N -2.73864100 -0.93134000 -0.22992400 
    15868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15869 | 42> C -3.91673100 -1.72137200 -0.14115800 
    15870 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15871 | 43> C -5.03918500 -0.85873000 -0.14440200 
    15872 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15873 | 44> C -4.53452700 0.50156700 -0.18992200 
    15874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15875 | 45> C -3.12777300 0.40937000 -0.20496000 
    15876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15877 | 46> C -5.12531800 1.75829900 -0.20162400 
    15878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15879 | 47> C -4.32773200 2.92206900 -0.22179400 
    15880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15881 | 48> C -2.93472700 2.77288000 -0.20487900 
    15882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15883 | 49> C -2.27686400 1.51994600 -0.18055300 
    15884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15885 | 50> C -4.10754500 -3.09581600 0.02148300 
    15886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15887 | 51> C -5.41155700 -3.57900500 0.11093100 
    15888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15889 | 52> C -6.54907000 -2.74784700 0.05980000 
    15890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15891 | 53> C -6.33569700 -1.37145000 -0.05627500 
    15892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15893 | 54> C -5.01719300 4.30085100 -0.25431400 
    15894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15895 | 55> C -5.89419000 4.40912300 -1.52446000 
    15896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15897 | 56> C -5.90947700 4.46193300 0.99949800 
    15898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15899 | 57> C -4.00789400 5.46482500 -0.27240000 
    15900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15901 | 58> C -7.95413800 -3.37105400 0.15258800 
    15902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15903 | 59> C -8.09302800 -4.14329100 1.48610200 
    15904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15905 | 60> C -8.16178600 -4.34816800 -1.02887900 
    15906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15907 | 61> C -9.06798200 -2.30852100 0.09733400 
    15908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15909 | 62> P 3.04684700 -2.65826800 -0.78634600 
    15910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15911 | 63> C 3.33071900 -3.62300600 0.76076000 
    15912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15913 | 64> C 3.86809900 -4.91240500 0.69724300 
    15914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15915 | 65> C 4.09252000 -5.63509900 1.87066900 
    15916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15917 | 66> C 3.78173600 -5.07452700 3.10958300 
    15918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15919 | 67> C 3.24373200 -3.78670200 3.17783700 
    15920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15921 | 68> C 3.01853200 -3.06264000 2.00889200 
    15922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15923 | 69> S 3.45847100 -3.68798600 -2.42240900 
    15924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15925 | 70> H 3.80892100 4.21743600 0.39053100 
    15926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15927 | 71> H -0.48484500 4.08660600 0.50139500 
    15928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15929 | 72> H 5.87522000 2.27602400 -0.03652800 
    15930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15931 | 73> H 5.93914100 -1.96351600 -0.81300900 
    15932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15933 | 74> H 0.54129700 -3.99257600 -1.12671400 
    15934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15935 | 75> H -1.80125600 -3.36276400 -0.95011000 
    15936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15937 | 76> H 9.27972100 -0.83729900 0.56536700 
    15938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15939 | 77> H 7.88399800 -0.48307600 1.60018100 
    15940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15941 | 78> H 7.82589300 -1.83696900 0.46476200 
    15942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15943 | 79> H 9.18155200 -0.37521800 -1.93824600 
    15944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15945 | 80> H 7.71890800 0.31038000 -2.67015200 
    15946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15947 | 81> H 7.72186200 -1.36041900 -2.09628500 
    15948 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15949 | 82> H 9.33514500 1.47328900 -0.30196900 
    15950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15951 | 83> H 7.98436700 1.93352700 0.73751800 
    15952 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15953 | 84> H 7.92041800 2.25824000 -1.00675900 
    15954 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15955 | 85> H 3.55357700 6.06872500 1.65689200 
    15956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15957 | 86> H 2.82598000 7.56460600 1.06681500 
    15958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15959 | 87> H 3.49562200 6.40640500 -0.08474400 
    15960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15961 | 88> H 1.38568300 5.57498800 2.94261700 
    15962 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15963 | 89> H 0.76170700 7.12380300 2.34596700 
    15964 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15965 | 90> H -0.17740200 5.64323100 2.12046100 
    15966 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15967 | 91> H 1.24226800 6.39187500 -1.32353400 
    15968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15969 | 92> H 0.69299000 7.61130600 -0.15906300 
    15970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15971 | 93> H -0.26373300 6.15052400 -0.43026000 
    15972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15973 | 94> H -6.20817200 1.84066800 -0.19946400 
    15974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15975 | 95> H -2.31962400 3.66160200 -0.22504900 
    15976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15977 | 96> H -3.28500400 -3.78914500 0.12133900 
    15978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15979 | 97> H -5.54037700 -4.64957700 0.23480500 
    15980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15981 | 98> H -7.17072200 -0.68067300 -0.06543100 
    15982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15983 | 99> H -6.66543200 3.63372300 -1.55502300 
    15984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15985 |100> H -6.39886200 5.38118900 -1.55873300 
    15986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15987 |101> H -5.28599500 4.30970100 -2.42932600 
    15988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15989 |102> H -5.31303500 4.39720000 1.91536600 
    15990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15991 |103> H -6.68420900 3.69112700 1.05177100 
    15992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15993 |104> H -6.41126500 5.43602600 0.98848500 
    15994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15995 |105> H -3.37389500 5.46902200 0.62044900 
    15996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15997 |106> H -3.36039000 5.43069500 -1.15470800 
    15998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    15999 |107> H -4.54644300 6.41758700 -0.29671100 
    16000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16001 |108> H -9.09080900 -4.58918900 1.56558600 
    16002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16003 |109> H -7.94978600 -3.47567200 2.34188100 
    16004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16005 |110> H -7.36165100 -4.95264000 1.56880400 
    16006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16007 |111> H -9.15405400 -4.80968600 -0.97247900 
    16008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16009 |112> H -8.08400100 -3.82537000 -1.98764700 
    16010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16011 |113> H -7.42023200 -5.15249800 -1.02683600 
    16012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16013 |114> H -10.04592100 -2.79636400 0.15904900 
    16014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16015 |115> H -9.00007200 -1.60179900 0.93100900 
    16016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16017 |116> H -9.04272600 -1.73948800 -0.83784000 
    16018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16019 |117> H 4.10203900 -5.33735500 -0.27421900 
    16020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16021 |118> H 4.50903000 -6.63656700 1.81428700 
    16022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16023 |119> H 3.95621500 -5.63840900 4.02143900 
    16024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16025 |120> H 2.99892500 -3.34763200 4.14052900 
    16026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16027 |121> H 2.59819800 -2.06290200 2.07133700 
    16028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16029 |122> * 
    16030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16031 |123> 
    16032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16033 |124> 
    16034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16035 |125> 
    16036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16037 the following data has been read: error, multiplicity, opt_steps, 
    16038 scf_energy, n_alpha, n_beta 
    16039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16040 an error occured while reading the ORCA output file 
    16041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16042 last line read: 
    16043 \-------------------------------------------------------------------------------- 
    16044  
    16045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16046 the following data has been read: error, multiplicity, opt_steps 
    16047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16048 INPUT FILE 
    16049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16050  
    16051 ================================================================================ 
    16052 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16053 NAME = hxf.inp 
    16054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16055 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    16056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16057 | 2> %maxcore 145000 
    16058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16059 | 3> %pal nprocs 12 end 
    16060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16061 | 4> %basis 
    16062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16063 | 5> end 
    16064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16065 | 6> %tddft 
    16066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16067 | 7> nroots=5 
    16068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16069 | 8> TDA false 
    16070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16071 | 9> dosoc true 
    16072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16073 | 10> printlevel 3 
    16074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16075 | 11> end 
    16076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16077 | 12> * xyz 0 1 
    16078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16079 | 13> C 1.35058200 4.52952000 0.37951100 
    16080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16081 | 14> C 2.60768600 3.91637200 0.21603000 
    16082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16083 | 15> C 2.69445100 2.53509200 0.05234800 
    16084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16085 | 16> C 1.49552000 1.78990100 0.05845800 
    16086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16087 | 17> C 0.20893200 2.32969400 0.15529000 
    16088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16089 | 18> C 0.19283900 3.72876800 0.33881700 
    16090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16091 | 19> C 3.77711900 1.57736500 -0.15307500 
    16092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16093 | 20> C 3.16650900 0.30688700 -0.22195000 
    16094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16095 | 21> N 1.78587100 0.44217000 -0.08916600 
    16096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16097 | 22> C 5.16317900 1.66030500 -0.30881400 
    16098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16099 | 23> C 5.92605300 0.50432800 -0.54671600 
    16100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16101 | 24> C 5.26829700 -0.74234000 -0.59972800 
    16102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16103 | 25> C 3.88894000 -0.86453300 -0.41529200 
    16104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16105 | 26> C 0.84058700 -0.56468300 -0.21658400 
    16106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16107 | 27> C 1.26203700 -1.89375100 -0.42602600 
    16108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16109 | 28> C 0.27414000 -2.84527300 -0.70284200 
    16110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16111 | 29> C -1.07555500 -2.53595500 -0.65248700 
    16112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16113 | 30> C -1.48870400 -1.23193300 -0.32268500 
    16114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16115 | 31> C -0.53224600 -0.18378200 -0.16432600 
    16116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16117 | 32> C 1.20651700 6.05098300 0.59578300 
    16118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16119 | 33> C 7.45296400 0.55164500 -0.75451700 
    16120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16121 | 34> C 8.14821800 -0.29776100 0.33596300 
    16122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16123 | 35> C 7.79880600 -0.02093500 -2.14970700 
    16124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16125 | 36> C 8.01129000 1.98488900 -0.67362500 
    16126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16127 | 37> C 2.56706600 6.77404500 0.60059000 
    16128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16129 | 38> C 0.52084100 6.31484800 1.95748400 
    16130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16131 | 39> C 0.34752300 6.66026800 -0.53770300 
    16132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16133 | 40> B -0.94897700 1.30499100 -0.01268400 
    16134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16135 | 41> N -2.84099100 -0.90790200 -0.19483600 
    16136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16137 | 42> C -3.99175100 -1.74061100 -0.15034800 
    16138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16139 | 43> C -5.14378500 -0.91886600 -0.17912600 
    16140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16141 | 44> C -4.68732800 0.45889600 -0.19372700 
    16142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16143 | 45> C -3.27798900 0.41806600 -0.16878400 
    16144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16145 | 46> C -5.32404800 1.69274600 -0.20835800 
    16146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16147 | 47> C -4.56957300 2.88485600 -0.19252500 
    16148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16149 | 48> C -3.17299400 2.78663000 -0.14105200 
    16150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16151 | 49> C -2.46869300 1.55903100 -0.11372000 
    16152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16153 | 50> C -4.13731800 -3.12293300 -0.00900900 
    16154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16155 | 51> C -5.42516300 -3.65363500 0.03195300 
    16156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16157 | 52> C -6.58998900 -2.86335300 -0.04822100 
    16158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16159 | 53> C -6.42313800 -1.47874600 -0.14013400 
    16160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16161 | 54> C -5.30800800 4.23810900 -0.22491600 
    16162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16163 | 55> C -6.15834800 4.33143500 -1.51422800 
    16164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16165 | 56> C -6.23509000 4.34937400 1.00894700 
    16166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16167 | 57> C -4.34157100 5.43775700 -0.20425100 
    16168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16169 | 58> C -7.97356700 -3.53847700 -0.01464400 
    16170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16171 | 59> C -8.13187400 -4.33553200 1.30195700 
    16172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16173 | 60> C -8.10121500 -4.50473700 -1.21631900 
    16174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16175 | 61> C -9.12306900 -2.51640000 -0.09629100 
    16176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16177 | 62> P 3.00377400 -2.44864300 -0.35025700 
    16178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16179 | 63> C 3.22864900 -3.03537700 1.38772100 
    16180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16181 | 64> C 3.71732900 -4.32289500 1.62943600 
    16182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16183 | 65> C 3.88272100 -4.77262600 2.94044100 
    16184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16185 | 66> C 3.56205300 -3.93991400 4.01275600 
    16186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16187 | 67> C 3.07351300 -2.65252100 3.77514000 
    16188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16189 | 68> C 2.90621400 -2.20005600 2.46776500 
    16190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16191 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    16192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16193 | 70> H 3.51363500 4.51113500 0.21836800 
    16194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16195 | 71> H -0.76511600 4.21923900 0.46392400 
    16196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16197 | 72> H 5.64327200 2.63044100 -0.25940600 
    16198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16199 | 73> H 5.83006700 -1.64968200 -0.79983000 
    16200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16201 | 74> H 0.58938100 -3.84728200 -0.98153400 
    16202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16203 | 75> H -1.79521600 -3.29277500 -0.92205700 
    16204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16205 | 76> H 9.23492300 -0.27943700 0.19690400 
    16206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16207 | 77> H 7.92707900 0.09032400 1.33569200 
    16208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16209 | 78> H 7.82694600 -1.34266500 0.30509100 
    16210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16211 | 79> H 8.88244700 -0.00005200 -2.31116800 
    16212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16213 | 80> H 7.32556700 0.56756900 -2.94233900 
    16214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16215 | 81> H 7.46617900 -1.05665300 -2.26107700 
    16216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16217 | 82> H 9.09450300 1.96470400 -0.82855200 
    16218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16219 | 83> H 7.82798800 2.44128000 0.30484200 
    16220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16221 | 84> H 7.58144600 2.63486700 -1.44293200 
    16222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16223 | 85> H 3.21872700 6.41368600 1.40342200 
    16224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16225 | 86> H 2.41353800 7.84620000 0.75903000 
    16226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16227 | 87> H 3.09605500 6.65564900 -0.35084100 
    16228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16229 | 88> H 1.11418700 5.90315100 2.78039400 
    16230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16231 | 89> H 0.40735700 7.39175700 2.12532600 
    16232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16233 | 90> H -0.47458700 5.86399700 2.00729400 
    16234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16235 | 91> H 0.81221700 6.49264600 -1.51473900 
    16236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16237 | 92> H 0.23746000 7.74110000 -0.39424300 
    16238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16239 | 93> H -0.65638300 6.22683900 -0.56804900 
    16240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16241 | 94> H -6.40889500 1.73494900 -0.23535300 
    16242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16243 | 95> H -2.59309500 3.69859700 -0.13318200 
    16244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16245 | 96> H -3.29359200 -3.78717000 0.10968800 
    16246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16247 | 97> H -5.51871700 -4.72970000 0.13894100 
    16248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16249 | 98> H -7.28184000 -0.81820100 -0.16932400 
    16250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16251 | 99> H -6.90058700 3.52975300 -1.57222500 
    16252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16253 |100> H -6.69672300 5.28523300 -1.54881500 
    16254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16255 |101> H -5.52625000 4.26523100 -2.40564700 
    16256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16257 |102> H -5.65820700 4.29597600 1.93795400 
    16258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16259 |103> H -6.97973000 3.54830000 1.03293700 
    16260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16261 |104> H -6.77425900 5.30328500 0.99736500 
    16262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16263 |105> H -3.72896100 5.45211600 0.70328000 
    16264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16265 |106> H -3.67298300 5.43806500 -1.07143600 
    16266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16267 |107> H -4.91319800 6.37097400 -0.22943200 
    16268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16269 |108> H -9.11455200 -4.81896600 1.33842100 
    16270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16271 |109> H -8.04483800 -3.67640000 2.17176100 
    16272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16273 |110> H -7.37428900 -5.11859200 1.40008600 
    16274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16275 |111> H -9.07644200 -5.00429400 -1.20303300 
    16276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16277 |112> H -8.00853300 -3.96496700 -2.16432200 
    16278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16279 |113> H -7.32964800 -5.27989100 -1.19745400 
    16280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16281 |114> H -10.08398300 -3.04029400 -0.07718600 
    16282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16283 |115> H -9.11109300 -1.82050700 0.74904100 
    16284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16285 |116> H -9.08475200 -1.93288000 -1.02203000 
    16286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16287 |117> H 3.95930500 -4.95503300 0.77946000 
    16288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16289 |118> H 4.26217700 -5.77400800 3.12172200 
    16290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16291 |119> H 3.69117200 -4.29107500 5.03253300 
    16292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16293 |120> H 2.82239700 -2.00182000 4.60765400 
    16294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16295 |121> H 2.52441400 -1.19838800 2.29470900 
    16296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16297 |122> * 
    16298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16299 |123> 
    16300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16301 |124> 
    16302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16303 |125> 
    16304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16305 the following data has been read: error, multiplicity, opt_steps 
    16306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16307 an error occured while reading the ORCA output file 
    16308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16309 last line read: 
    16310 \-------------------------------------------------------------------------------- 
    16311  
    16312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16313 the following data has been read: error, multiplicity, opt_steps, 
    16314 scf_energy, n_alpha, n_beta 
    16315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16316 INPUT FILE 
    16317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16318  
    16319 ================================================================================ 
    16320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16321 NAME = hxf.inp 
    16322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16323 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    16324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16325 | 2> %maxcore 230000 
    16326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16327 | 3> %pal nprocs 24 end 
    16328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16329 | 4> %basis 
    16330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16331 | 5> end 
    16332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16333 | 6> %tddft 
    16334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16335 | 7> nroots=5 
    16336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16337 | 8> TDA false 
    16338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16339 | 9> dosoc true 
    16340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16341 | 10> printlevel 3 
    16342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16343 | 11> end 
    16344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16345 | 12> * xyz 0 1 
    16346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16347 | 13> C 1.64409500 4.31967000 0.47598700 
    16348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16349 | 14> C 2.88006300 3.66435400 0.31572700 
    16350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16351 | 15> C 2.91705300 2.29386800 0.06506300 
    16352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16353 | 16> C 1.69069100 1.60259600 -0.02634400 
    16354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16355 | 17> C 0.42531800 2.18581300 0.08936900 
    16356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16357 | 18> C 0.45737000 3.57015100 0.36026900 
    16358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16359 | 19> C 3.96753200 1.30283700 -0.14268100 
    16360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16361 | 20> C 3.30955600 0.06783600 -0.33624500 
    16362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16363 | 21> N 1.93184300 0.25723600 -0.26083200 
    16364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16365 | 22> C 5.36247800 1.33320100 -0.18527700 
    16366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16367 | 23> C 6.09374300 0.15731200 -0.42307300 
    16368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16369 | 24> C 5.39015300 -1.04960500 -0.61101800 
    16370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16371 | 25> C 3.99388300 -1.12086700 -0.56238500 
    16372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16373 | 26> C 0.95279800 -0.71432400 -0.39652900 
    16374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16375 | 27> C 1.32317300 -2.05141500 -0.64944600 
    16376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16377 | 28> C 0.28775000 -2.97355000 -0.84934100 
    16378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16379 | 29> C -1.04713500 -2.62353800 -0.73129800 
    16380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16381 | 30> C -1.40323200 -1.30278400 -0.40318500 
    16382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16383 | 31> C -0.40535300 -0.29009800 -0.28388400 
    16384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16385 | 32> C 1.55478200 5.83184700 0.77225400 
    16386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16387 | 33> C 7.63429500 0.14147500 -0.48630500 
    16388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16389 | 34> C 8.18484100 -0.81274900 0.60032900 
    16390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16391 | 35> C 8.08751900 -0.35258800 -1.88084900 
    16392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16393 | 36> C 8.24369400 1.53634100 -0.24954900 
    16394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16395 | 37> C 2.94211500 6.49684300 0.85572200 
    16396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16397 | 38> C 0.83672700 6.05313300 2.12483300 
    16398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16399 | 39> C 0.75745200 6.53455000 -0.35236100 
    16400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16401 | 40> B -0.76703000 1.20971400 -0.10601300 
    16402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16403 | 41> N -2.73864100 -0.93134000 -0.22992400 
    16404 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16405 | 42> C -3.91673100 -1.72137200 -0.14115800 
    16406 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16407 | 43> C -5.03918500 -0.85873000 -0.14440200 
    16408 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16409 | 44> C -4.53452700 0.50156700 -0.18992200 
    16410 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16411 | 45> C -3.12777300 0.40937000 -0.20496000 
    16412 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16413 | 46> C -5.12531800 1.75829900 -0.20162400 
    16414 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16415 | 47> C -4.32773200 2.92206900 -0.22179400 
    16416 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16417 | 48> C -2.93472700 2.77288000 -0.20487900 
    16418 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16419 | 49> C -2.27686400 1.51994600 -0.18055300 
    16420 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16421 | 50> C -4.10754500 -3.09581600 0.02148300 
    16422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16423 | 51> C -5.41155700 -3.57900500 0.11093100 
    16424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16425 | 52> C -6.54907000 -2.74784700 0.05980000 
    16426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16427 | 53> C -6.33569700 -1.37145000 -0.05627500 
    16428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16429 | 54> C -5.01719300 4.30085100 -0.25431400 
    16430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16431 | 55> C -5.89419000 4.40912300 -1.52446000 
    16432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16433 | 56> C -5.90947700 4.46193300 0.99949800 
    16434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16435 | 57> C -4.00789400 5.46482500 -0.27240000 
    16436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16437 | 58> C -7.95413800 -3.37105400 0.15258800 
    16438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16439 | 59> C -8.09302800 -4.14329100 1.48610200 
    16440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16441 | 60> C -8.16178600 -4.34816800 -1.02887900 
    16442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16443 | 61> C -9.06798200 -2.30852100 0.09733400 
    16444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16445 | 62> P 3.04684700 -2.65826800 -0.78634600 
    16446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16447 | 63> C 3.33071900 -3.62300600 0.76076000 
    16448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16449 | 64> C 3.86809900 -4.91240500 0.69724300 
    16450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16451 | 65> C 4.09252000 -5.63509900 1.87066900 
    16452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16453 | 66> C 3.78173600 -5.07452700 3.10958300 
    16454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16455 | 67> C 3.24373200 -3.78670200 3.17783700 
    16456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16457 | 68> C 3.01853200 -3.06264000 2.00889200 
    16458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16459 | 69> S 3.45847100 -3.68798600 -2.42240900 
    16460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16461 | 70> H 3.80892100 4.21743600 0.39053100 
    16462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16463 | 71> H -0.48484500 4.08660600 0.50139500 
    16464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16465 | 72> H 5.87522000 2.27602400 -0.03652800 
    16466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16467 | 73> H 5.93914100 -1.96351600 -0.81300900 
    16468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16469 | 74> H 0.54129700 -3.99257600 -1.12671400 
    16470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16471 | 75> H -1.80125600 -3.36276400 -0.95011000 
    16472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16473 | 76> H 9.27972100 -0.83729900 0.56536700 
    16474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16475 | 77> H 7.88399800 -0.48307600 1.60018100 
    16476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16477 | 78> H 7.82589300 -1.83696900 0.46476200 
    16478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16479 | 79> H 9.18155200 -0.37521800 -1.93824600 
    16480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16481 | 80> H 7.71890800 0.31038000 -2.67015200 
    16482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16483 | 81> H 7.72186200 -1.36041900 -2.09628500 
    16484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16485 | 82> H 9.33514500 1.47328900 -0.30196900 
    16486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16487 | 83> H 7.98436700 1.93352700 0.73751800 
    16488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16489 | 84> H 7.92041800 2.25824000 -1.00675900 
    16490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16491 | 85> H 3.55357700 6.06872500 1.65689200 
    16492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16493 | 86> H 2.82598000 7.56460600 1.06681500 
    16494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16495 | 87> H 3.49562200 6.40640500 -0.08474400 
    16496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16497 | 88> H 1.38568300 5.57498800 2.94261700 
    16498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16499 | 89> H 0.76170700 7.12380300 2.34596700 
    16500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16501 | 90> H -0.17740200 5.64323100 2.12046100 
    16502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16503 | 91> H 1.24226800 6.39187500 -1.32353400 
    16504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16505 | 92> H 0.69299000 7.61130600 -0.15906300 
    16506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16507 | 93> H -0.26373300 6.15052400 -0.43026000 
    16508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16509 | 94> H -6.20817200 1.84066800 -0.19946400 
    16510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16511 | 95> H -2.31962400 3.66160200 -0.22504900 
    16512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16513 | 96> H -3.28500400 -3.78914500 0.12133900 
    16514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16515 | 97> H -5.54037700 -4.64957700 0.23480500 
    16516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16517 | 98> H -7.17072200 -0.68067300 -0.06543100 
    16518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16519 | 99> H -6.66543200 3.63372300 -1.55502300 
    16520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16521 |100> H -6.39886200 5.38118900 -1.55873300 
    16522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16523 |101> H -5.28599500 4.30970100 -2.42932600 
    16524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16525 |102> H -5.31303500 4.39720000 1.91536600 
    16526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16527 |103> H -6.68420900 3.69112700 1.05177100 
    16528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16529 |104> H -6.41126500 5.43602600 0.98848500 
    16530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16531 |105> H -3.37389500 5.46902200 0.62044900 
    16532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16533 |106> H -3.36039000 5.43069500 -1.15470800 
    16534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16535 |107> H -4.54644300 6.41758700 -0.29671100 
    16536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16537 |108> H -9.09080900 -4.58918900 1.56558600 
    16538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16539 |109> H -7.94978600 -3.47567200 2.34188100 
    16540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16541 |110> H -7.36165100 -4.95264000 1.56880400 
    16542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16543 |111> H -9.15405400 -4.80968600 -0.97247900 
    16544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16545 |112> H -8.08400100 -3.82537000 -1.98764700 
    16546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16547 |113> H -7.42023200 -5.15249800 -1.02683600 
    16548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16549 |114> H -10.04592100 -2.79636400 0.15904900 
    16550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16551 |115> H -9.00007200 -1.60179900 0.93100900 
    16552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16553 |116> H -9.04272600 -1.73948800 -0.83784000 
    16554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16555 |117> H 4.10203900 -5.33735500 -0.27421900 
    16556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16557 |118> H 4.50903000 -6.63656700 1.81428700 
    16558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16559 |119> H 3.95621500 -5.63840900 4.02143900 
    16560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16561 |120> H 2.99892500 -3.34763200 4.14052900 
    16562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16563 |121> H 2.59819800 -2.06290200 2.07133700 
    16564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16565 |122> * 
    16566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16567 |123> 
    16568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16569 |124> 
    16570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16571 |125> 
    16572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16573 the following data has been read: error, multiplicity, opt_steps, 
    16574 scf_energy, n_alpha, n_beta 
    16575 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    16576 error while parsing Q-Chem output 
    16577 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    16578 last line read: * O R C A * 
    16579  
    16580 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    16581 the following data has been read: error, multiplicity, opt_steps, 
    16582 scf_energy, n_alpha, n_beta 
    16583 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16584 an error occured while reading the ORCA output file 
    16585 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16586 last line read: 
    16587 \-------------------------------------------------------------------------------- 
    16588  
    16589 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16590 the following data has been read: error, multiplicity, opt_steps, 
    16591 scf_energy, n_alpha, n_beta 
    16592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16593 INPUT FILE 
    16594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16595  
    16596 ================================================================================ 
    16597 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16598 NAME = hxf.inp 
    16599 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16600 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    16601 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16602 | 2> %maxcore 230000 
    16603 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16604 | 3> %pal nprocs 24 end 
    16605 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16606 | 4> %basis 
    16607 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16608 | 5> end 
    16609 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16610 | 6> %tddft 
    16611 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16612 | 7> nroots=5 
    16613 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16614 | 8> TDA false 
    16615 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16616 | 9> dosoc true 
    16617 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16618 | 10> printlevel 3 
    16619 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16620 | 11> end 
    16621 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16622 | 12> * xyz 0 1 
    16623 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16624 | 13> C 1.64409500 4.31967000 0.47598700 
    16625 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16626 | 14> C 2.88006300 3.66435400 0.31572700 
    16627 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16628 | 15> C 2.91705300 2.29386800 0.06506300 
    16629 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16630 | 16> C 1.69069100 1.60259600 -0.02634400 
    16631 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16632 | 17> C 0.42531800 2.18581300 0.08936900 
    16633 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16634 | 18> C 0.45737000 3.57015100 0.36026900 
    16635 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16636 | 19> C 3.96753200 1.30283700 -0.14268100 
    16637 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16638 | 20> C 3.30955600 0.06783600 -0.33624500 
    16639 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16640 | 21> N 1.93184300 0.25723600 -0.26083200 
    16641 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16642 | 22> C 5.36247800 1.33320100 -0.18527700 
    16643 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16644 | 23> C 6.09374300 0.15731200 -0.42307300 
    16645 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16646 | 24> C 5.39015300 -1.04960500 -0.61101800 
    16647 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16648 | 25> C 3.99388300 -1.12086700 -0.56238500 
    16649 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16650 | 26> C 0.95279800 -0.71432400 -0.39652900 
    16651 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16652 | 27> C 1.32317300 -2.05141500 -0.64944600 
    16653 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16654 | 28> C 0.28775000 -2.97355000 -0.84934100 
    16655 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16656 | 29> C -1.04713500 -2.62353800 -0.73129800 
    16657 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16658 | 30> C -1.40323200 -1.30278400 -0.40318500 
    16659 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16660 | 31> C -0.40535300 -0.29009800 -0.28388400 
    16661 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16662 | 32> C 1.55478200 5.83184700 0.77225400 
    16663 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16664 | 33> C 7.63429500 0.14147500 -0.48630500 
    16665 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16666 | 34> C 8.18484100 -0.81274900 0.60032900 
    16667 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16668 | 35> C 8.08751900 -0.35258800 -1.88084900 
    16669 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16670 | 36> C 8.24369400 1.53634100 -0.24954900 
    16671 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16672 | 37> C 2.94211500 6.49684300 0.85572200 
    16673 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16674 | 38> C 0.83672700 6.05313300 2.12483300 
    16675 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16676 | 39> C 0.75745200 6.53455000 -0.35236100 
    16677 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16678 | 40> B -0.76703000 1.20971400 -0.10601300 
    16679 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16680 | 41> N -2.73864100 -0.93134000 -0.22992400 
    16681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16682 | 42> C -3.91673100 -1.72137200 -0.14115800 
    16683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16684 | 43> C -5.03918500 -0.85873000 -0.14440200 
    16685 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16686 | 44> C -4.53452700 0.50156700 -0.18992200 
    16687 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16688 | 45> C -3.12777300 0.40937000 -0.20496000 
    16689 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16690 | 46> C -5.12531800 1.75829900 -0.20162400 
    16691 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16692 | 47> C -4.32773200 2.92206900 -0.22179400 
    16693 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16694 | 48> C -2.93472700 2.77288000 -0.20487900 
    16695 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16696 | 49> C -2.27686400 1.51994600 -0.18055300 
    16697 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16698 | 50> C -4.10754500 -3.09581600 0.02148300 
    16699 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16700 | 51> C -5.41155700 -3.57900500 0.11093100 
    16701 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16702 | 52> C -6.54907000 -2.74784700 0.05980000 
    16703 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16704 | 53> C -6.33569700 -1.37145000 -0.05627500 
    16705 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16706 | 54> C -5.01719300 4.30085100 -0.25431400 
    16707 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16708 | 55> C -5.89419000 4.40912300 -1.52446000 
    16709 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16710 | 56> C -5.90947700 4.46193300 0.99949800 
    16711 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16712 | 57> C -4.00789400 5.46482500 -0.27240000 
    16713 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16714 | 58> C -7.95413800 -3.37105400 0.15258800 
    16715 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16716 | 59> C -8.09302800 -4.14329100 1.48610200 
    16717 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16718 | 60> C -8.16178600 -4.34816800 -1.02887900 
    16719 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16720 | 61> C -9.06798200 -2.30852100 0.09733400 
    16721 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16722 | 62> P 3.04684700 -2.65826800 -0.78634600 
    16723 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16724 | 63> C 3.33071900 -3.62300600 0.76076000 
    16725 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16726 | 64> C 3.86809900 -4.91240500 0.69724300 
    16727 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16728 | 65> C 4.09252000 -5.63509900 1.87066900 
    16729 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16730 | 66> C 3.78173600 -5.07452700 3.10958300 
    16731 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16732 | 67> C 3.24373200 -3.78670200 3.17783700 
    16733 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16734 | 68> C 3.01853200 -3.06264000 2.00889200 
    16735 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16736 | 69> S 3.45847100 -3.68798600 -2.42240900 
    16737 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16738 | 70> H 3.80892100 4.21743600 0.39053100 
    16739 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16740 | 71> H -0.48484500 4.08660600 0.50139500 
    16741 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16742 | 72> H 5.87522000 2.27602400 -0.03652800 
    16743 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16744 | 73> H 5.93914100 -1.96351600 -0.81300900 
    16745 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16746 | 74> H 0.54129700 -3.99257600 -1.12671400 
    16747 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16748 | 75> H -1.80125600 -3.36276400 -0.95011000 
    16749 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16750 | 76> H 9.27972100 -0.83729900 0.56536700 
    16751 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16752 | 77> H 7.88399800 -0.48307600 1.60018100 
    16753 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16754 | 78> H 7.82589300 -1.83696900 0.46476200 
    16755 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16756 | 79> H 9.18155200 -0.37521800 -1.93824600 
    16757 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16758 | 80> H 7.71890800 0.31038000 -2.67015200 
    16759 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16760 | 81> H 7.72186200 -1.36041900 -2.09628500 
    16761 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16762 | 82> H 9.33514500 1.47328900 -0.30196900 
    16763 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16764 | 83> H 7.98436700 1.93352700 0.73751800 
    16765 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16766 | 84> H 7.92041800 2.25824000 -1.00675900 
    16767 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16768 | 85> H 3.55357700 6.06872500 1.65689200 
    16769 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16770 | 86> H 2.82598000 7.56460600 1.06681500 
    16771 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16772 | 87> H 3.49562200 6.40640500 -0.08474400 
    16773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16774 | 88> H 1.38568300 5.57498800 2.94261700 
    16775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16776 | 89> H 0.76170700 7.12380300 2.34596700 
    16777 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16778 | 90> H -0.17740200 5.64323100 2.12046100 
    16779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16780 | 91> H 1.24226800 6.39187500 -1.32353400 
    16781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16782 | 92> H 0.69299000 7.61130600 -0.15906300 
    16783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16784 | 93> H -0.26373300 6.15052400 -0.43026000 
    16785 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16786 | 94> H -6.20817200 1.84066800 -0.19946400 
    16787 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16788 | 95> H -2.31962400 3.66160200 -0.22504900 
    16789 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16790 | 96> H -3.28500400 -3.78914500 0.12133900 
    16791 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16792 | 97> H -5.54037700 -4.64957700 0.23480500 
    16793 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16794 | 98> H -7.17072200 -0.68067300 -0.06543100 
    16795 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16796 | 99> H -6.66543200 3.63372300 -1.55502300 
    16797 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16798 |100> H -6.39886200 5.38118900 -1.55873300 
    16799 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16800 |101> H -5.28599500 4.30970100 -2.42932600 
    16801 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16802 |102> H -5.31303500 4.39720000 1.91536600 
    16803 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16804 |103> H -6.68420900 3.69112700 1.05177100 
    16805 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16806 |104> H -6.41126500 5.43602600 0.98848500 
    16807 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16808 |105> H -3.37389500 5.46902200 0.62044900 
    16809 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16810 |106> H -3.36039000 5.43069500 -1.15470800 
    16811 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16812 |107> H -4.54644300 6.41758700 -0.29671100 
    16813 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16814 |108> H -9.09080900 -4.58918900 1.56558600 
    16815 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16816 |109> H -7.94978600 -3.47567200 2.34188100 
    16817 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16818 |110> H -7.36165100 -4.95264000 1.56880400 
    16819 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16820 |111> H -9.15405400 -4.80968600 -0.97247900 
    16821 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16822 |112> H -8.08400100 -3.82537000 -1.98764700 
    16823 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16824 |113> H -7.42023200 -5.15249800 -1.02683600 
    16825 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16826 |114> H -10.04592100 -2.79636400 0.15904900 
    16827 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16828 |115> H -9.00007200 -1.60179900 0.93100900 
    16829 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16830 |116> H -9.04272600 -1.73948800 -0.83784000 
    16831 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16832 |117> H 4.10203900 -5.33735500 -0.27421900 
    16833 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16834 |118> H 4.50903000 -6.63656700 1.81428700 
    16835 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16836 |119> H 3.95621500 -5.63840900 4.02143900 
    16837 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16838 |120> H 2.99892500 -3.34763200 4.14052900 
    16839 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16840 |121> H 2.59819800 -2.06290200 2.07133700 
    16841 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16842 |122> * 
    16843 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16844 |123> 
    16845 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16846 |124> 
    16847 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16848 |125> 
    16849 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16850 the following data has been read: error, multiplicity, opt_steps, 
    16851 scf_energy, n_alpha, n_beta 
    16852 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    16853 error while parsing Psi4 output 
    16854 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    16855 last line read: * O R C A * 
    16856  
    16857 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    16858 the following data has been read: error, multiplicity, opt_steps, 
    16859 scf_energy, n_alpha, n_beta 
    16860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16861 an error occured while reading the ORCA output file 
    16862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16863 last line read: 
    16864 \-------------------------------------------------------------------------------- 
    16865  
    16866  
    16867 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16868 an error occured while reading the ORCA output file 
    16869 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16870 last line read: 
    16871 \-------------------------------------------------------------------------------- 
    16872  
    16873 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16874 the following data has been read: error, multiplicity, opt_steps, 
    16875 scf_energy, n_alpha, n_beta 
    16876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16877 INPUT FILE 
    16878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16879  
    16880 ================================================================================ 
    16881 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16882 NAME = hxf.inp 
    16883 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16884 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    16885 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16886 | 2> %maxcore 230000 
    16887 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16888 | 3> %pal nprocs 24 end 
    16889 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16890 | 4> %basis 
    16891 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16892 | 5> end 
    16893 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16894 | 6> %tddft 
    16895 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16896 | 7> nroots=5 
    16897 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16898 | 8> TDA false 
    16899 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16900 | 9> dosoc true 
    16901 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16902 | 10> printlevel 3 
    16903 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16904 | 11> end 
    16905 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16906 | 12> * xyz 0 1 
    16907 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16908 | 13> C 1.64409500 4.31967000 0.47598700 
    16909 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16910 | 14> C 2.88006300 3.66435400 0.31572700 
    16911 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16912 | 15> C 2.91705300 2.29386800 0.06506300 
    16913 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16914 | 16> C 1.69069100 1.60259600 -0.02634400 
    16915 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16916 | 17> C 0.42531800 2.18581300 0.08936900 
    16917 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16918 | 18> C 0.45737000 3.57015100 0.36026900 
    16919 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16920 | 19> C 3.96753200 1.30283700 -0.14268100 
    16921 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16922 | 20> C 3.30955600 0.06783600 -0.33624500 
    16923 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16924 | 21> N 1.93184300 0.25723600 -0.26083200 
    16925 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16926 | 22> C 5.36247800 1.33320100 -0.18527700 
    16927 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16928 | 23> C 6.09374300 0.15731200 -0.42307300 
    16929 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16930 | 24> C 5.39015300 -1.04960500 -0.61101800 
    16931 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16932 | 25> C 3.99388300 -1.12086700 -0.56238500 
    16933 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16934 | 26> C 0.95279800 -0.71432400 -0.39652900 
    16935 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16936 | 27> C 1.32317300 -2.05141500 -0.64944600 
    16937 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16938 | 28> C 0.28775000 -2.97355000 -0.84934100 
    16939 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16940 | 29> C -1.04713500 -2.62353800 -0.73129800 
    16941 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16942 | 30> C -1.40323200 -1.30278400 -0.40318500 
    16943 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16944 | 31> C -0.40535300 -0.29009800 -0.28388400 
    16945 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16946 | 32> C 1.55478200 5.83184700 0.77225400 
    16947 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16948 | 33> C 7.63429500 0.14147500 -0.48630500 
    16949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16950 | 34> C 8.18484100 -0.81274900 0.60032900 
    16951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16952 | 35> C 8.08751900 -0.35258800 -1.88084900 
    16953 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16954 | 36> C 8.24369400 1.53634100 -0.24954900 
    16955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16956 | 37> C 2.94211500 6.49684300 0.85572200 
    16957 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16958 | 38> C 0.83672700 6.05313300 2.12483300 
    16959 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16960 | 39> C 0.75745200 6.53455000 -0.35236100 
    16961 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16962 | 40> B -0.76703000 1.20971400 -0.10601300 
    16963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16964 | 41> N -2.73864100 -0.93134000 -0.22992400 
    16965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16966 | 42> C -3.91673100 -1.72137200 -0.14115800 
    16967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16968 | 43> C -5.03918500 -0.85873000 -0.14440200 
    16969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16970 | 44> C -4.53452700 0.50156700 -0.18992200 
    16971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16972 | 45> C -3.12777300 0.40937000 -0.20496000 
    16973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16974 | 46> C -5.12531800 1.75829900 -0.20162400 
    16975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16976 | 47> C -4.32773200 2.92206900 -0.22179400 
    16977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16978 | 48> C -2.93472700 2.77288000 -0.20487900 
    16979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16980 | 49> C -2.27686400 1.51994600 -0.18055300 
    16981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16982 | 50> C -4.10754500 -3.09581600 0.02148300 
    16983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16984 | 51> C -5.41155700 -3.57900500 0.11093100 
    16985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16986 | 52> C -6.54907000 -2.74784700 0.05980000 
    16987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16988 | 53> C -6.33569700 -1.37145000 -0.05627500 
    16989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16990 | 54> C -5.01719300 4.30085100 -0.25431400 
    16991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16992 | 55> C -5.89419000 4.40912300 -1.52446000 
    16993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16994 | 56> C -5.90947700 4.46193300 0.99949800 
    16995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16996 | 57> C -4.00789400 5.46482500 -0.27240000 
    16997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    16998 | 58> C -7.95413800 -3.37105400 0.15258800 
    16999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17000 | 59> C -8.09302800 -4.14329100 1.48610200 
    17001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17002 | 60> C -8.16178600 -4.34816800 -1.02887900 
    17003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17004 | 61> C -9.06798200 -2.30852100 0.09733400 
    17005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17006 | 62> P 3.04684700 -2.65826800 -0.78634600 
    17007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17008 | 63> C 3.33071900 -3.62300600 0.76076000 
    17009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17010 | 64> C 3.86809900 -4.91240500 0.69724300 
    17011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17012 | 65> C 4.09252000 -5.63509900 1.87066900 
    17013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17014 | 66> C 3.78173600 -5.07452700 3.10958300 
    17015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17016 | 67> C 3.24373200 -3.78670200 3.17783700 
    17017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17018 | 68> C 3.01853200 -3.06264000 2.00889200 
    17019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17020 | 69> S 3.45847100 -3.68798600 -2.42240900 
    17021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17022 | 70> H 3.80892100 4.21743600 0.39053100 
    17023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17024 | 71> H -0.48484500 4.08660600 0.50139500 
    17025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17026 | 72> H 5.87522000 2.27602400 -0.03652800 
    17027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17028 | 73> H 5.93914100 -1.96351600 -0.81300900 
    17029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17030 | 74> H 0.54129700 -3.99257600 -1.12671400 
    17031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17032 | 75> H -1.80125600 -3.36276400 -0.95011000 
    17033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17034 | 76> H 9.27972100 -0.83729900 0.56536700 
    17035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17036 | 77> H 7.88399800 -0.48307600 1.60018100 
    17037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17038 | 78> H 7.82589300 -1.83696900 0.46476200 
    17039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17040 | 79> H 9.18155200 -0.37521800 -1.93824600 
    17041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17042 | 80> H 7.71890800 0.31038000 -2.67015200 
    17043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17044 | 81> H 7.72186200 -1.36041900 -2.09628500 
    17045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17046 | 82> H 9.33514500 1.47328900 -0.30196900 
    17047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17048 | 83> H 7.98436700 1.93352700 0.73751800 
    17049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17050 | 84> H 7.92041800 2.25824000 -1.00675900 
    17051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17052 | 85> H 3.55357700 6.06872500 1.65689200 
    17053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17054 | 86> H 2.82598000 7.56460600 1.06681500 
    17055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17056 | 87> H 3.49562200 6.40640500 -0.08474400 
    17057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17058 | 88> H 1.38568300 5.57498800 2.94261700 
    17059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17060 | 89> H 0.76170700 7.12380300 2.34596700 
    17061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17062 | 90> H -0.17740200 5.64323100 2.12046100 
    17063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17064 | 91> H 1.24226800 6.39187500 -1.32353400 
    17065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17066 | 92> H 0.69299000 7.61130600 -0.15906300 
    17067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17068 | 93> H -0.26373300 6.15052400 -0.43026000 
    17069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17070 | 94> H -6.20817200 1.84066800 -0.19946400 
    17071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17072 | 95> H -2.31962400 3.66160200 -0.22504900 
    17073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17074 | 96> H -3.28500400 -3.78914500 0.12133900 
    17075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17076 | 97> H -5.54037700 -4.64957700 0.23480500 
    17077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17078 | 98> H -7.17072200 -0.68067300 -0.06543100 
    17079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17080 | 99> H -6.66543200 3.63372300 -1.55502300 
    17081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17082 |100> H -6.39886200 5.38118900 -1.55873300 
    17083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17084 |101> H -5.28599500 4.30970100 -2.42932600 
    17085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17086 |102> H -5.31303500 4.39720000 1.91536600 
    17087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17088 |103> H -6.68420900 3.69112700 1.05177100 
    17089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17090 |104> H -6.41126500 5.43602600 0.98848500 
    17091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17092 |105> H -3.37389500 5.46902200 0.62044900 
    17093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17094 |106> H -3.36039000 5.43069500 -1.15470800 
    17095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17096 |107> H -4.54644300 6.41758700 -0.29671100 
    17097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17098 |108> H -9.09080900 -4.58918900 1.56558600 
    17099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17100 |109> H -7.94978600 -3.47567200 2.34188100 
    17101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17102 |110> H -7.36165100 -4.95264000 1.56880400 
    17103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17104 |111> H -9.15405400 -4.80968600 -0.97247900 
    17105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17106 |112> H -8.08400100 -3.82537000 -1.98764700 
    17107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17108 |113> H -7.42023200 -5.15249800 -1.02683600 
    17109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17110 |114> H -10.04592100 -2.79636400 0.15904900 
    17111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17112 |115> H -9.00007200 -1.60179900 0.93100900 
    17113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17114 |116> H -9.04272600 -1.73948800 -0.83784000 
    17115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17116 |117> H 4.10203900 -5.33735500 -0.27421900 
    17117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17118 |118> H 4.50903000 -6.63656700 1.81428700 
    17119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17120 |119> H 3.95621500 -5.63840900 4.02143900 
    17121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17122 |120> H 2.99892500 -3.34763200 4.14052900 
    17123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17124 |121> H 2.59819800 -2.06290200 2.07133700 
    17125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17126 |122> * 
    17127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17128 |123> 
    17129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17130 |124> 
    17131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17132 |125> 
    17133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17134 the following data has been read: error, multiplicity, opt_steps, 
    17135 scf_energy, n_alpha, n_beta 
    17136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17137 an error occured while reading the ORCA output file 
    17138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17139 last line read: 
    17140 \-------------------------------------------------------------------------------- 
    17141  
    17142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17143 the following data has been read: error, multiplicity, opt_steps, 
    17144 scf_energy, n_alpha, n_beta 
    17145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17146 INPUT FILE 
    17147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17148  
    17149 ================================================================================ 
    17150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17151 NAME = hxf.inp 
    17152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17153 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    17154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17155 | 2> %maxcore 230000 
    17156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17157 | 3> %pal nprocs 24 end 
    17158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17159 | 4> %basis 
    17160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17161 | 5> end 
    17162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17163 | 6> %tddft 
    17164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17165 | 7> nroots=5 
    17166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17167 | 8> TDA false 
    17168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17169 | 9> dosoc true 
    17170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17171 | 10> printlevel 3 
    17172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17173 | 11> end 
    17174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17175 | 12> * xyz 0 1 
    17176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17177 | 13> C 1.64409500 4.31967000 0.47598700 
    17178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17179 | 14> C 2.88006300 3.66435400 0.31572700 
    17180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17181 | 15> C 2.91705300 2.29386800 0.06506300 
    17182 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17183 | 16> C 1.69069100 1.60259600 -0.02634400 
    17184 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17185 | 17> C 0.42531800 2.18581300 0.08936900 
    17186 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17187 | 18> C 0.45737000 3.57015100 0.36026900 
    17188 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17189 | 19> C 3.96753200 1.30283700 -0.14268100 
    17190 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17191 | 20> C 3.30955600 0.06783600 -0.33624500 
    17192 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17193 | 21> N 1.93184300 0.25723600 -0.26083200 
    17194 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17195 | 22> C 5.36247800 1.33320100 -0.18527700 
    17196 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17197 | 23> C 6.09374300 0.15731200 -0.42307300 
    17198 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17199 | 24> C 5.39015300 -1.04960500 -0.61101800 
    17200 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17201 | 25> C 3.99388300 -1.12086700 -0.56238500 
    17202 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17203 | 26> C 0.95279800 -0.71432400 -0.39652900 
    17204 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17205 | 27> C 1.32317300 -2.05141500 -0.64944600 
    17206 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17207 | 28> C 0.28775000 -2.97355000 -0.84934100 
    17208 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17209 | 29> C -1.04713500 -2.62353800 -0.73129800 
    17210 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17211 | 30> C -1.40323200 -1.30278400 -0.40318500 
    17212 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17213 | 31> C -0.40535300 -0.29009800 -0.28388400 
    17214 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17215 | 32> C 1.55478200 5.83184700 0.77225400 
    17216 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17217 | 33> C 7.63429500 0.14147500 -0.48630500 
    17218 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17219 | 34> C 8.18484100 -0.81274900 0.60032900 
    17220 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17221 | 35> C 8.08751900 -0.35258800 -1.88084900 
    17222 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17223 | 36> C 8.24369400 1.53634100 -0.24954900 
    17224 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17225 | 37> C 2.94211500 6.49684300 0.85572200 
    17226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17227 | 38> C 0.83672700 6.05313300 2.12483300 
    17228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17229 | 39> C 0.75745200 6.53455000 -0.35236100 
    17230 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17231 | 40> B -0.76703000 1.20971400 -0.10601300 
    17232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17233 | 41> N -2.73864100 -0.93134000 -0.22992400 
    17234 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17235 | 42> C -3.91673100 -1.72137200 -0.14115800 
    17236 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17237 | 43> C -5.03918500 -0.85873000 -0.14440200 
    17238 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17239 | 44> C -4.53452700 0.50156700 -0.18992200 
    17240 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17241 | 45> C -3.12777300 0.40937000 -0.20496000 
    17242 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17243 | 46> C -5.12531800 1.75829900 -0.20162400 
    17244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17245 | 47> C -4.32773200 2.92206900 -0.22179400 
    17246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17247 | 48> C -2.93472700 2.77288000 -0.20487900 
    17248 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17249 | 49> C -2.27686400 1.51994600 -0.18055300 
    17250 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17251 | 50> C -4.10754500 -3.09581600 0.02148300 
    17252 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17253 | 51> C -5.41155700 -3.57900500 0.11093100 
    17254 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17255 | 52> C -6.54907000 -2.74784700 0.05980000 
    17256 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17257 | 53> C -6.33569700 -1.37145000 -0.05627500 
    17258 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17259 | 54> C -5.01719300 4.30085100 -0.25431400 
    17260 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17261 | 55> C -5.89419000 4.40912300 -1.52446000 
    17262 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17263 | 56> C -5.90947700 4.46193300 0.99949800 
    17264 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17265 | 57> C -4.00789400 5.46482500 -0.27240000 
    17266 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17267 | 58> C -7.95413800 -3.37105400 0.15258800 
    17268 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17269 | 59> C -8.09302800 -4.14329100 1.48610200 
    17270 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17271 | 60> C -8.16178600 -4.34816800 -1.02887900 
    17272 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17273 | 61> C -9.06798200 -2.30852100 0.09733400 
    17274 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17275 | 62> P 3.04684700 -2.65826800 -0.78634600 
    17276 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17277 | 63> C 3.33071900 -3.62300600 0.76076000 
    17278 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17279 | 64> C 3.86809900 -4.91240500 0.69724300 
    17280 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17281 | 65> C 4.09252000 -5.63509900 1.87066900 
    17282 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17283 | 66> C 3.78173600 -5.07452700 3.10958300 
    17284 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17285 | 67> C 3.24373200 -3.78670200 3.17783700 
    17286 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17287 | 68> C 3.01853200 -3.06264000 2.00889200 
    17288 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17289 | 69> S 3.45847100 -3.68798600 -2.42240900 
    17290 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17291 | 70> H 3.80892100 4.21743600 0.39053100 
    17292 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17293 | 71> H -0.48484500 4.08660600 0.50139500 
    17294 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17295 | 72> H 5.87522000 2.27602400 -0.03652800 
    17296 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17297 | 73> H 5.93914100 -1.96351600 -0.81300900 
    17298 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17299 | 74> H 0.54129700 -3.99257600 -1.12671400 
    17300 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17301 | 75> H -1.80125600 -3.36276400 -0.95011000 
    17302 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17303 | 76> H 9.27972100 -0.83729900 0.56536700 
    17304 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17305 | 77> H 7.88399800 -0.48307600 1.60018100 
    17306 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17307 | 78> H 7.82589300 -1.83696900 0.46476200 
    17308 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17309 | 79> H 9.18155200 -0.37521800 -1.93824600 
    17310 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17311 | 80> H 7.71890800 0.31038000 -2.67015200 
    17312 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17313 | 81> H 7.72186200 -1.36041900 -2.09628500 
    17314 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17315 | 82> H 9.33514500 1.47328900 -0.30196900 
    17316 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17317 | 83> H 7.98436700 1.93352700 0.73751800 
    17318 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17319 | 84> H 7.92041800 2.25824000 -1.00675900 
    17320 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17321 | 85> H 3.55357700 6.06872500 1.65689200 
    17322 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17323 | 86> H 2.82598000 7.56460600 1.06681500 
    17324 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17325 | 87> H 3.49562200 6.40640500 -0.08474400 
    17326 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17327 | 88> H 1.38568300 5.57498800 2.94261700 
    17328 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17329 | 89> H 0.76170700 7.12380300 2.34596700 
    17330 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17331 | 90> H -0.17740200 5.64323100 2.12046100 
    17332 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17333 | 91> H 1.24226800 6.39187500 -1.32353400 
    17334 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17335 | 92> H 0.69299000 7.61130600 -0.15906300 
    17336 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17337 | 93> H -0.26373300 6.15052400 -0.43026000 
    17338 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17339 | 94> H -6.20817200 1.84066800 -0.19946400 
    17340 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17341 | 95> H -2.31962400 3.66160200 -0.22504900 
    17342 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17343 | 96> H -3.28500400 -3.78914500 0.12133900 
    17344 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17345 | 97> H -5.54037700 -4.64957700 0.23480500 
    17346 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17347 | 98> H -7.17072200 -0.68067300 -0.06543100 
    17348 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17349 | 99> H -6.66543200 3.63372300 -1.55502300 
    17350 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17351 |100> H -6.39886200 5.38118900 -1.55873300 
    17352 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17353 |101> H -5.28599500 4.30970100 -2.42932600 
    17354 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17355 |102> H -5.31303500 4.39720000 1.91536600 
    17356 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17357 |103> H -6.68420900 3.69112700 1.05177100 
    17358 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17359 |104> H -6.41126500 5.43602600 0.98848500 
    17360 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17361 |105> H -3.37389500 5.46902200 0.62044900 
    17362 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17363 |106> H -3.36039000 5.43069500 -1.15470800 
    17364 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17365 |107> H -4.54644300 6.41758700 -0.29671100 
    17366 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17367 |108> H -9.09080900 -4.58918900 1.56558600 
    17368 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17369 |109> H -7.94978600 -3.47567200 2.34188100 
    17370 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17371 |110> H -7.36165100 -4.95264000 1.56880400 
    17372 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17373 |111> H -9.15405400 -4.80968600 -0.97247900 
    17374 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17375 |112> H -8.08400100 -3.82537000 -1.98764700 
    17376 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17377 |113> H -7.42023200 -5.15249800 -1.02683600 
    17378 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17379 |114> H -10.04592100 -2.79636400 0.15904900 
    17380 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17381 |115> H -9.00007200 -1.60179900 0.93100900 
    17382 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17383 |116> H -9.04272600 -1.73948800 -0.83784000 
    17384 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17385 |117> H 4.10203900 -5.33735500 -0.27421900 
    17386 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17387 |118> H 4.50903000 -6.63656700 1.81428700 
    17388 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17389 |119> H 3.95621500 -5.63840900 4.02143900 
    17390 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17391 |120> H 2.99892500 -3.34763200 4.14052900 
    17392 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17393 |121> H 2.59819800 -2.06290200 2.07133700 
    17394 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17395 |122> * 
    17396 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17397 |123> 
    17398 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17399 |124> 
    17400 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17401 |125> 
    17402 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17403 the following data has been read: error, multiplicity, opt_steps, 
    17404 scf_energy, n_alpha, n_beta 
    17405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17406 an error occured while reading the ORCA output file 
    17407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17408 last line read: 
    17409 \-------------------------------------------------------------------------------- 
    17410  
    17411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17412 the following data has been read: error, multiplicity, opt_steps 
    17413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17414 INPUT FILE 
    17415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17416  
    17417 ================================================================================ 
    17418 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17419 NAME = hxf.inp 
    17420 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17421 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    17422 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17423 | 2> %maxcore 145000 
    17424 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17425 | 3> %pal nprocs 12 end 
    17426 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17427 | 4> %basis 
    17428 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17429 | 5> end 
    17430 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17431 | 6> %tddft 
    17432 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17433 | 7> nroots=5 
    17434 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17435 | 8> TDA false 
    17436 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17437 | 9> dosoc true 
    17438 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17439 | 10> printlevel 3 
    17440 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17441 | 11> end 
    17442 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17443 | 12> * xyz 0 1 
    17444 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17445 | 13> C 1.35058200 4.52952000 0.37951100 
    17446 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17447 | 14> C 2.60768600 3.91637200 0.21603000 
    17448 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17449 | 15> C 2.69445100 2.53509200 0.05234800 
    17450 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17451 | 16> C 1.49552000 1.78990100 0.05845800 
    17452 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17453 | 17> C 0.20893200 2.32969400 0.15529000 
    17454 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17455 | 18> C 0.19283900 3.72876800 0.33881700 
    17456 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17457 | 19> C 3.77711900 1.57736500 -0.15307500 
    17458 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17459 | 20> C 3.16650900 0.30688700 -0.22195000 
    17460 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17461 | 21> N 1.78587100 0.44217000 -0.08916600 
    17462 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17463 | 22> C 5.16317900 1.66030500 -0.30881400 
    17464 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17465 | 23> C 5.92605300 0.50432800 -0.54671600 
    17466 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17467 | 24> C 5.26829700 -0.74234000 -0.59972800 
    17468 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17469 | 25> C 3.88894000 -0.86453300 -0.41529200 
    17470 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17471 | 26> C 0.84058700 -0.56468300 -0.21658400 
    17472 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17473 | 27> C 1.26203700 -1.89375100 -0.42602600 
    17474 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17475 | 28> C 0.27414000 -2.84527300 -0.70284200 
    17476 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17477 | 29> C -1.07555500 -2.53595500 -0.65248700 
    17478 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17479 | 30> C -1.48870400 -1.23193300 -0.32268500 
    17480 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17481 | 31> C -0.53224600 -0.18378200 -0.16432600 
    17482 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17483 | 32> C 1.20651700 6.05098300 0.59578300 
    17484 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17485 | 33> C 7.45296400 0.55164500 -0.75451700 
    17486 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17487 | 34> C 8.14821800 -0.29776100 0.33596300 
    17488 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17489 | 35> C 7.79880600 -0.02093500 -2.14970700 
    17490 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17491 | 36> C 8.01129000 1.98488900 -0.67362500 
    17492 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17493 | 37> C 2.56706600 6.77404500 0.60059000 
    17494 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17495 | 38> C 0.52084100 6.31484800 1.95748400 
    17496 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17497 | 39> C 0.34752300 6.66026800 -0.53770300 
    17498 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17499 | 40> B -0.94897700 1.30499100 -0.01268400 
    17500 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17501 | 41> N -2.84099100 -0.90790200 -0.19483600 
    17502 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17503 | 42> C -3.99175100 -1.74061100 -0.15034800 
    17504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17505 | 43> C -5.14378500 -0.91886600 -0.17912600 
    17506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17507 | 44> C -4.68732800 0.45889600 -0.19372700 
    17508 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17509 | 45> C -3.27798900 0.41806600 -0.16878400 
    17510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17511 | 46> C -5.32404800 1.69274600 -0.20835800 
    17512 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17513 | 47> C -4.56957300 2.88485600 -0.19252500 
    17514 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17515 | 48> C -3.17299400 2.78663000 -0.14105200 
    17516 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17517 | 49> C -2.46869300 1.55903100 -0.11372000 
    17518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17519 | 50> C -4.13731800 -3.12293300 -0.00900900 
    17520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17521 | 51> C -5.42516300 -3.65363500 0.03195300 
    17522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17523 | 52> C -6.58998900 -2.86335300 -0.04822100 
    17524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17525 | 53> C -6.42313800 -1.47874600 -0.14013400 
    17526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17527 | 54> C -5.30800800 4.23810900 -0.22491600 
    17528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17529 | 55> C -6.15834800 4.33143500 -1.51422800 
    17530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17531 | 56> C -6.23509000 4.34937400 1.00894700 
    17532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17533 | 57> C -4.34157100 5.43775700 -0.20425100 
    17534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17535 | 58> C -7.97356700 -3.53847700 -0.01464400 
    17536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17537 | 59> C -8.13187400 -4.33553200 1.30195700 
    17538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17539 | 60> C -8.10121500 -4.50473700 -1.21631900 
    17540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17541 | 61> C -9.12306900 -2.51640000 -0.09629100 
    17542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17543 | 62> P 3.00377400 -2.44864300 -0.35025700 
    17544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17545 | 63> C 3.22864900 -3.03537700 1.38772100 
    17546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17547 | 64> C 3.71732900 -4.32289500 1.62943600 
    17548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17549 | 65> C 3.88272100 -4.77262600 2.94044100 
    17550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17551 | 66> C 3.56205300 -3.93991400 4.01275600 
    17552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17553 | 67> C 3.07351300 -2.65252100 3.77514000 
    17554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17555 | 68> C 2.90621400 -2.20005600 2.46776500 
    17556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17557 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    17558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17559 | 70> H 3.51363500 4.51113500 0.21836800 
    17560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17561 | 71> H -0.76511600 4.21923900 0.46392400 
    17562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17563 | 72> H 5.64327200 2.63044100 -0.25940600 
    17564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17565 | 73> H 5.83006700 -1.64968200 -0.79983000 
    17566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17567 | 74> H 0.58938100 -3.84728200 -0.98153400 
    17568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17569 | 75> H -1.79521600 -3.29277500 -0.92205700 
    17570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17571 | 76> H 9.23492300 -0.27943700 0.19690400 
    17572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17573 | 77> H 7.92707900 0.09032400 1.33569200 
    17574 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17575 | 78> H 7.82694600 -1.34266500 0.30509100 
    17576 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17577 | 79> H 8.88244700 -0.00005200 -2.31116800 
    17578 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17579 | 80> H 7.32556700 0.56756900 -2.94233900 
    17580 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17581 | 81> H 7.46617900 -1.05665300 -2.26107700 
    17582 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17583 | 82> H 9.09450300 1.96470400 -0.82855200 
    17584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17585 | 83> H 7.82798800 2.44128000 0.30484200 
    17586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17587 | 84> H 7.58144600 2.63486700 -1.44293200 
    17588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17589 | 85> H 3.21872700 6.41368600 1.40342200 
    17590 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17591 | 86> H 2.41353800 7.84620000 0.75903000 
    17592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17593 | 87> H 3.09605500 6.65564900 -0.35084100 
    17594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17595 | 88> H 1.11418700 5.90315100 2.78039400 
    17596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17597 | 89> H 0.40735700 7.39175700 2.12532600 
    17598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17599 | 90> H -0.47458700 5.86399700 2.00729400 
    17600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17601 | 91> H 0.81221700 6.49264600 -1.51473900 
    17602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17603 | 92> H 0.23746000 7.74110000 -0.39424300 
    17604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17605 | 93> H -0.65638300 6.22683900 -0.56804900 
    17606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17607 | 94> H -6.40889500 1.73494900 -0.23535300 
    17608 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17609 | 95> H -2.59309500 3.69859700 -0.13318200 
    17610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17611 | 96> H -3.29359200 -3.78717000 0.10968800 
    17612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17613 | 97> H -5.51871700 -4.72970000 0.13894100 
    17614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17615 | 98> H -7.28184000 -0.81820100 -0.16932400 
    17616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17617 | 99> H -6.90058700 3.52975300 -1.57222500 
    17618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17619 |100> H -6.69672300 5.28523300 -1.54881500 
    17620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17621 |101> H -5.52625000 4.26523100 -2.40564700 
    17622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17623 |102> H -5.65820700 4.29597600 1.93795400 
    17624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17625 |103> H -6.97973000 3.54830000 1.03293700 
    17626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17627 |104> H -6.77425900 5.30328500 0.99736500 
    17628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17629 |105> H -3.72896100 5.45211600 0.70328000 
    17630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17631 |106> H -3.67298300 5.43806500 -1.07143600 
    17632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17633 |107> H -4.91319800 6.37097400 -0.22943200 
    17634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17635 |108> H -9.11455200 -4.81896600 1.33842100 
    17636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17637 |109> H -8.04483800 -3.67640000 2.17176100 
    17638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17639 |110> H -7.37428900 -5.11859200 1.40008600 
    17640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17641 |111> H -9.07644200 -5.00429400 -1.20303300 
    17642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17643 |112> H -8.00853300 -3.96496700 -2.16432200 
    17644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17645 |113> H -7.32964800 -5.27989100 -1.19745400 
    17646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17647 |114> H -10.08398300 -3.04029400 -0.07718600 
    17648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17649 |115> H -9.11109300 -1.82050700 0.74904100 
    17650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17651 |116> H -9.08475200 -1.93288000 -1.02203000 
    17652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17653 |117> H 3.95930500 -4.95503300 0.77946000 
    17654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17655 |118> H 4.26217700 -5.77400800 3.12172200 
    17656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17657 |119> H 3.69117200 -4.29107500 5.03253300 
    17658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17659 |120> H 2.82239700 -2.00182000 4.60765400 
    17660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17661 |121> H 2.52441400 -1.19838800 2.29470900 
    17662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17663 |122> * 
    17664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17665 |123> 
    17666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17667 |124> 
    17668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17669 |125> 
    17670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17671 the following data has been read: error, multiplicity, opt_steps 
    17672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17673 an error occured while reading the ORCA output file 
    17674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17675 last line read: 
    17676 \-------------------------------------------------------------------------------- 
    17677  
    17678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17679 the following data has been read: error, multiplicity, opt_steps, 
    17680 scf_energy, n_alpha, n_beta 
    17681 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17682 INPUT FILE 
    17683 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17684  
    17685 ================================================================================ 
    17686 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17687 NAME = hxf.inp 
    17688 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17689 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    17690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17691 | 2> %maxcore 230000 
    17692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17693 | 3> %pal nprocs 24 end 
    17694 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17695 | 4> %basis 
    17696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17697 | 5> end 
    17698 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17699 | 6> %tddft 
    17700 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17701 | 7> nroots=5 
    17702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17703 | 8> TDA false 
    17704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17705 | 9> dosoc true 
    17706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17707 | 10> printlevel 3 
    17708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17709 | 11> end 
    17710 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17711 | 12> * xyz 0 1 
    17712 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17713 | 13> C 1.64409500 4.31967000 0.47598700 
    17714 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17715 | 14> C 2.88006300 3.66435400 0.31572700 
    17716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17717 | 15> C 2.91705300 2.29386800 0.06506300 
    17718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17719 | 16> C 1.69069100 1.60259600 -0.02634400 
    17720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17721 | 17> C 0.42531800 2.18581300 0.08936900 
    17722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17723 | 18> C 0.45737000 3.57015100 0.36026900 
    17724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17725 | 19> C 3.96753200 1.30283700 -0.14268100 
    17726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17727 | 20> C 3.30955600 0.06783600 -0.33624500 
    17728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17729 | 21> N 1.93184300 0.25723600 -0.26083200 
    17730 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17731 | 22> C 5.36247800 1.33320100 -0.18527700 
    17732 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17733 | 23> C 6.09374300 0.15731200 -0.42307300 
    17734 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17735 | 24> C 5.39015300 -1.04960500 -0.61101800 
    17736 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17737 | 25> C 3.99388300 -1.12086700 -0.56238500 
    17738 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17739 | 26> C 0.95279800 -0.71432400 -0.39652900 
    17740 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17741 | 27> C 1.32317300 -2.05141500 -0.64944600 
    17742 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17743 | 28> C 0.28775000 -2.97355000 -0.84934100 
    17744 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17745 | 29> C -1.04713500 -2.62353800 -0.73129800 
    17746 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17747 | 30> C -1.40323200 -1.30278400 -0.40318500 
    17748 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17749 | 31> C -0.40535300 -0.29009800 -0.28388400 
    17750 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17751 | 32> C 1.55478200 5.83184700 0.77225400 
    17752 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17753 | 33> C 7.63429500 0.14147500 -0.48630500 
    17754 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17755 | 34> C 8.18484100 -0.81274900 0.60032900 
    17756 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17757 | 35> C 8.08751900 -0.35258800 -1.88084900 
    17758 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17759 | 36> C 8.24369400 1.53634100 -0.24954900 
    17760 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17761 | 37> C 2.94211500 6.49684300 0.85572200 
    17762 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17763 | 38> C 0.83672700 6.05313300 2.12483300 
    17764 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17765 | 39> C 0.75745200 6.53455000 -0.35236100 
    17766 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17767 | 40> B -0.76703000 1.20971400 -0.10601300 
    17768 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17769 | 41> N -2.73864100 -0.93134000 -0.22992400 
    17770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17771 | 42> C -3.91673100 -1.72137200 -0.14115800 
    17772 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17773 | 43> C -5.03918500 -0.85873000 -0.14440200 
    17774 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17775 | 44> C -4.53452700 0.50156700 -0.18992200 
    17776 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17777 | 45> C -3.12777300 0.40937000 -0.20496000 
    17778 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17779 | 46> C -5.12531800 1.75829900 -0.20162400 
    17780 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17781 | 47> C -4.32773200 2.92206900 -0.22179400 
    17782 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17783 | 48> C -2.93472700 2.77288000 -0.20487900 
    17784 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17785 | 49> C -2.27686400 1.51994600 -0.18055300 
    17786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17787 | 50> C -4.10754500 -3.09581600 0.02148300 
    17788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17789 | 51> C -5.41155700 -3.57900500 0.11093100 
    17790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17791 | 52> C -6.54907000 -2.74784700 0.05980000 
    17792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17793 | 53> C -6.33569700 -1.37145000 -0.05627500 
    17794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17795 | 54> C -5.01719300 4.30085100 -0.25431400 
    17796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17797 | 55> C -5.89419000 4.40912300 -1.52446000 
    17798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17799 | 56> C -5.90947700 4.46193300 0.99949800 
    17800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17801 | 57> C -4.00789400 5.46482500 -0.27240000 
    17802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17803 | 58> C -7.95413800 -3.37105400 0.15258800 
    17804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17805 | 59> C -8.09302800 -4.14329100 1.48610200 
    17806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17807 | 60> C -8.16178600 -4.34816800 -1.02887900 
    17808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17809 | 61> C -9.06798200 -2.30852100 0.09733400 
    17810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17811 | 62> P 3.04684700 -2.65826800 -0.78634600 
    17812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17813 | 63> C 3.33071900 -3.62300600 0.76076000 
    17814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17815 | 64> C 3.86809900 -4.91240500 0.69724300 
    17816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17817 | 65> C 4.09252000 -5.63509900 1.87066900 
    17818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17819 | 66> C 3.78173600 -5.07452700 3.10958300 
    17820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17821 | 67> C 3.24373200 -3.78670200 3.17783700 
    17822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17823 | 68> C 3.01853200 -3.06264000 2.00889200 
    17824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17825 | 69> S 3.45847100 -3.68798600 -2.42240900 
    17826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17827 | 70> H 3.80892100 4.21743600 0.39053100 
    17828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17829 | 71> H -0.48484500 4.08660600 0.50139500 
    17830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17831 | 72> H 5.87522000 2.27602400 -0.03652800 
    17832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17833 | 73> H 5.93914100 -1.96351600 -0.81300900 
    17834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17835 | 74> H 0.54129700 -3.99257600 -1.12671400 
    17836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17837 | 75> H -1.80125600 -3.36276400 -0.95011000 
    17838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17839 | 76> H 9.27972100 -0.83729900 0.56536700 
    17840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17841 | 77> H 7.88399800 -0.48307600 1.60018100 
    17842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17843 | 78> H 7.82589300 -1.83696900 0.46476200 
    17844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17845 | 79> H 9.18155200 -0.37521800 -1.93824600 
    17846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17847 | 80> H 7.71890800 0.31038000 -2.67015200 
    17848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17849 | 81> H 7.72186200 -1.36041900 -2.09628500 
    17850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17851 | 82> H 9.33514500 1.47328900 -0.30196900 
    17852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17853 | 83> H 7.98436700 1.93352700 0.73751800 
    17854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17855 | 84> H 7.92041800 2.25824000 -1.00675900 
    17856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17857 | 85> H 3.55357700 6.06872500 1.65689200 
    17858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17859 | 86> H 2.82598000 7.56460600 1.06681500 
    17860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17861 | 87> H 3.49562200 6.40640500 -0.08474400 
    17862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17863 | 88> H 1.38568300 5.57498800 2.94261700 
    17864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17865 | 89> H 0.76170700 7.12380300 2.34596700 
    17866 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17867 | 90> H -0.17740200 5.64323100 2.12046100 
    17868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17869 | 91> H 1.24226800 6.39187500 -1.32353400 
    17870 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17871 | 92> H 0.69299000 7.61130600 -0.15906300 
    17872 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17873 | 93> H -0.26373300 6.15052400 -0.43026000 
    17874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17875 | 94> H -6.20817200 1.84066800 -0.19946400 
    17876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17877 | 95> H -2.31962400 3.66160200 -0.22504900 
    17878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17879 | 96> H -3.28500400 -3.78914500 0.12133900 
    17880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17881 | 97> H -5.54037700 -4.64957700 0.23480500 
    17882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17883 | 98> H -7.17072200 -0.68067300 -0.06543100 
    17884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17885 | 99> H -6.66543200 3.63372300 -1.55502300 
    17886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17887 |100> H -6.39886200 5.38118900 -1.55873300 
    17888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17889 |101> H -5.28599500 4.30970100 -2.42932600 
    17890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17891 |102> H -5.31303500 4.39720000 1.91536600 
    17892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17893 |103> H -6.68420900 3.69112700 1.05177100 
    17894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17895 |104> H -6.41126500 5.43602600 0.98848500 
    17896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17897 |105> H -3.37389500 5.46902200 0.62044900 
    17898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17899 |106> H -3.36039000 5.43069500 -1.15470800 
    17900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17901 |107> H -4.54644300 6.41758700 -0.29671100 
    17902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17903 |108> H -9.09080900 -4.58918900 1.56558600 
    17904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17905 |109> H -7.94978600 -3.47567200 2.34188100 
    17906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17907 |110> H -7.36165100 -4.95264000 1.56880400 
    17908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17909 |111> H -9.15405400 -4.80968600 -0.97247900 
    17910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17911 |112> H -8.08400100 -3.82537000 -1.98764700 
    17912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17913 |113> H -7.42023200 -5.15249800 -1.02683600 
    17914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17915 |114> H -10.04592100 -2.79636400 0.15904900 
    17916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17917 |115> H -9.00007200 -1.60179900 0.93100900 
    17918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17919 |116> H -9.04272600 -1.73948800 -0.83784000 
    17920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17921 |117> H 4.10203900 -5.33735500 -0.27421900 
    17922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17923 |118> H 4.50903000 -6.63656700 1.81428700 
    17924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17925 |119> H 3.95621500 -5.63840900 4.02143900 
    17926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17927 |120> H 2.99892500 -3.34763200 4.14052900 
    17928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17929 |121> H 2.59819800 -2.06290200 2.07133700 
    17930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17931 |122> * 
    17932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17933 |123> 
    17934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17935 |124> 
    17936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17937 |125> 
    17938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17939 the following data has been read: error, multiplicity, opt_steps, 
    17940 scf_energy, n_alpha, n_beta 
    17941 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    17942 error while parsing Q-Chem output 
    17943 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    17944 last line read: * O R C A * 
    17945  
    17946 WARNING AaronTools.fileIO.FileReader.read_qchem_out 
    17947 the following data has been read: error, multiplicity, opt_steps, 
    17948 scf_energy, n_alpha, n_beta 
    17949 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17950 an error occured while reading the ORCA output file 
    17951 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17952 last line read: 
    17953 \-------------------------------------------------------------------------------- 
    17954  
    17955 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17956 the following data has been read: error, multiplicity, opt_steps, 
    17957 scf_energy, n_alpha, n_beta 
    17958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17959 INPUT FILE 
    17960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17961  
    17962 ================================================================================ 
    17963 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17964 NAME = hxf.inp 
    17965 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17966 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    17967 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17968 | 2> %maxcore 230000 
    17969 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17970 | 3> %pal nprocs 24 end 
    17971 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17972 | 4> %basis 
    17973 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17974 | 5> end 
    17975 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17976 | 6> %tddft 
    17977 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17978 | 7> nroots=5 
    17979 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17980 | 8> TDA false 
    17981 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17982 | 9> dosoc true 
    17983 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17984 | 10> printlevel 3 
    17985 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17986 | 11> end 
    17987 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17988 | 12> * xyz 0 1 
    17989 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17990 | 13> C 1.64409500 4.31967000 0.47598700 
    17991 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17992 | 14> C 2.88006300 3.66435400 0.31572700 
    17993 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17994 | 15> C 2.91705300 2.29386800 0.06506300 
    17995 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17996 | 16> C 1.69069100 1.60259600 -0.02634400 
    17997 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    17998 | 17> C 0.42531800 2.18581300 0.08936900 
    17999 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18000 | 18> C 0.45737000 3.57015100 0.36026900 
    18001 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18002 | 19> C 3.96753200 1.30283700 -0.14268100 
    18003 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18004 | 20> C 3.30955600 0.06783600 -0.33624500 
    18005 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18006 | 21> N 1.93184300 0.25723600 -0.26083200 
    18007 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18008 | 22> C 5.36247800 1.33320100 -0.18527700 
    18009 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18010 | 23> C 6.09374300 0.15731200 -0.42307300 
    18011 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18012 | 24> C 5.39015300 -1.04960500 -0.61101800 
    18013 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18014 | 25> C 3.99388300 -1.12086700 -0.56238500 
    18015 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18016 | 26> C 0.95279800 -0.71432400 -0.39652900 
    18017 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18018 | 27> C 1.32317300 -2.05141500 -0.64944600 
    18019 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18020 | 28> C 0.28775000 -2.97355000 -0.84934100 
    18021 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18022 | 29> C -1.04713500 -2.62353800 -0.73129800 
    18023 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18024 | 30> C -1.40323200 -1.30278400 -0.40318500 
    18025 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18026 | 31> C -0.40535300 -0.29009800 -0.28388400 
    18027 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18028 | 32> C 1.55478200 5.83184700 0.77225400 
    18029 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18030 | 33> C 7.63429500 0.14147500 -0.48630500 
    18031 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18032 | 34> C 8.18484100 -0.81274900 0.60032900 
    18033 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18034 | 35> C 8.08751900 -0.35258800 -1.88084900 
    18035 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18036 | 36> C 8.24369400 1.53634100 -0.24954900 
    18037 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18038 | 37> C 2.94211500 6.49684300 0.85572200 
    18039 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18040 | 38> C 0.83672700 6.05313300 2.12483300 
    18041 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18042 | 39> C 0.75745200 6.53455000 -0.35236100 
    18043 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18044 | 40> B -0.76703000 1.20971400 -0.10601300 
    18045 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18046 | 41> N -2.73864100 -0.93134000 -0.22992400 
    18047 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18048 | 42> C -3.91673100 -1.72137200 -0.14115800 
    18049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18050 | 43> C -5.03918500 -0.85873000 -0.14440200 
    18051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18052 | 44> C -4.53452700 0.50156700 -0.18992200 
    18053 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18054 | 45> C -3.12777300 0.40937000 -0.20496000 
    18055 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18056 | 46> C -5.12531800 1.75829900 -0.20162400 
    18057 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18058 | 47> C -4.32773200 2.92206900 -0.22179400 
    18059 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18060 | 48> C -2.93472700 2.77288000 -0.20487900 
    18061 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18062 | 49> C -2.27686400 1.51994600 -0.18055300 
    18063 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18064 | 50> C -4.10754500 -3.09581600 0.02148300 
    18065 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18066 | 51> C -5.41155700 -3.57900500 0.11093100 
    18067 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18068 | 52> C -6.54907000 -2.74784700 0.05980000 
    18069 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18070 | 53> C -6.33569700 -1.37145000 -0.05627500 
    18071 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18072 | 54> C -5.01719300 4.30085100 -0.25431400 
    18073 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18074 | 55> C -5.89419000 4.40912300 -1.52446000 
    18075 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18076 | 56> C -5.90947700 4.46193300 0.99949800 
    18077 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18078 | 57> C -4.00789400 5.46482500 -0.27240000 
    18079 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18080 | 58> C -7.95413800 -3.37105400 0.15258800 
    18081 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18082 | 59> C -8.09302800 -4.14329100 1.48610200 
    18083 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18084 | 60> C -8.16178600 -4.34816800 -1.02887900 
    18085 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18086 | 61> C -9.06798200 -2.30852100 0.09733400 
    18087 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18088 | 62> P 3.04684700 -2.65826800 -0.78634600 
    18089 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18090 | 63> C 3.33071900 -3.62300600 0.76076000 
    18091 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18092 | 64> C 3.86809900 -4.91240500 0.69724300 
    18093 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18094 | 65> C 4.09252000 -5.63509900 1.87066900 
    18095 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18096 | 66> C 3.78173600 -5.07452700 3.10958300 
    18097 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18098 | 67> C 3.24373200 -3.78670200 3.17783700 
    18099 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18100 | 68> C 3.01853200 -3.06264000 2.00889200 
    18101 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18102 | 69> S 3.45847100 -3.68798600 -2.42240900 
    18103 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18104 | 70> H 3.80892100 4.21743600 0.39053100 
    18105 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18106 | 71> H -0.48484500 4.08660600 0.50139500 
    18107 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18108 | 72> H 5.87522000 2.27602400 -0.03652800 
    18109 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18110 | 73> H 5.93914100 -1.96351600 -0.81300900 
    18111 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18112 | 74> H 0.54129700 -3.99257600 -1.12671400 
    18113 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18114 | 75> H -1.80125600 -3.36276400 -0.95011000 
    18115 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18116 | 76> H 9.27972100 -0.83729900 0.56536700 
    18117 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18118 | 77> H 7.88399800 -0.48307600 1.60018100 
    18119 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18120 | 78> H 7.82589300 -1.83696900 0.46476200 
    18121 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18122 | 79> H 9.18155200 -0.37521800 -1.93824600 
    18123 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18124 | 80> H 7.71890800 0.31038000 -2.67015200 
    18125 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18126 | 81> H 7.72186200 -1.36041900 -2.09628500 
    18127 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18128 | 82> H 9.33514500 1.47328900 -0.30196900 
    18129 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18130 | 83> H 7.98436700 1.93352700 0.73751800 
    18131 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18132 | 84> H 7.92041800 2.25824000 -1.00675900 
    18133 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18134 | 85> H 3.55357700 6.06872500 1.65689200 
    18135 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18136 | 86> H 2.82598000 7.56460600 1.06681500 
    18137 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18138 | 87> H 3.49562200 6.40640500 -0.08474400 
    18139 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18140 | 88> H 1.38568300 5.57498800 2.94261700 
    18141 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18142 | 89> H 0.76170700 7.12380300 2.34596700 
    18143 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18144 | 90> H -0.17740200 5.64323100 2.12046100 
    18145 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18146 | 91> H 1.24226800 6.39187500 -1.32353400 
    18147 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18148 | 92> H 0.69299000 7.61130600 -0.15906300 
    18149 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18150 | 93> H -0.26373300 6.15052400 -0.43026000 
    18151 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18152 | 94> H -6.20817200 1.84066800 -0.19946400 
    18153 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18154 | 95> H -2.31962400 3.66160200 -0.22504900 
    18155 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18156 | 96> H -3.28500400 -3.78914500 0.12133900 
    18157 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18158 | 97> H -5.54037700 -4.64957700 0.23480500 
    18159 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18160 | 98> H -7.17072200 -0.68067300 -0.06543100 
    18161 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18162 | 99> H -6.66543200 3.63372300 -1.55502300 
    18163 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18164 |100> H -6.39886200 5.38118900 -1.55873300 
    18165 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18166 |101> H -5.28599500 4.30970100 -2.42932600 
    18167 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18168 |102> H -5.31303500 4.39720000 1.91536600 
    18169 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18170 |103> H -6.68420900 3.69112700 1.05177100 
    18171 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18172 |104> H -6.41126500 5.43602600 0.98848500 
    18173 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18174 |105> H -3.37389500 5.46902200 0.62044900 
    18175 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18176 |106> H -3.36039000 5.43069500 -1.15470800 
    18177 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18178 |107> H -4.54644300 6.41758700 -0.29671100 
    18179 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18180 |108> H -9.09080900 -4.58918900 1.56558600 
    18181 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18182 |109> H -7.94978600 -3.47567200 2.34188100 
    18183 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18184 |110> H -7.36165100 -4.95264000 1.56880400 
    18185 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18186 |111> H -9.15405400 -4.80968600 -0.97247900 
    18187 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18188 |112> H -8.08400100 -3.82537000 -1.98764700 
    18189 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18190 |113> H -7.42023200 -5.15249800 -1.02683600 
    18191 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18192 |114> H -10.04592100 -2.79636400 0.15904900 
    18193 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18194 |115> H -9.00007200 -1.60179900 0.93100900 
    18195 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18196 |116> H -9.04272600 -1.73948800 -0.83784000 
    18197 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18198 |117> H 4.10203900 -5.33735500 -0.27421900 
    18199 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18200 |118> H 4.50903000 -6.63656700 1.81428700 
    18201 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18202 |119> H 3.95621500 -5.63840900 4.02143900 
    18203 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18204 |120> H 2.99892500 -3.34763200 4.14052900 
    18205 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18206 |121> H 2.59819800 -2.06290200 2.07133700 
    18207 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18208 |122> * 
    18209 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18210 |123> 
    18211 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18212 |124> 
    18213 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18214 |125> 
    18215 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18216 the following data has been read: error, multiplicity, opt_steps, 
    18217 scf_energy, n_alpha, n_beta 
    18218 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    18219 error while parsing Psi4 output 
    18220 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    18221 last line read: * O R C A * 
    18222  
    18223 WARNING AaronTools.fileIO.FileReader.read_psi4_out 
    18224 the following data has been read: error, multiplicity, opt_steps, 
    18225 scf_energy, n_alpha, n_beta 
    18226 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18227 an error occured while reading the ORCA output file 
    18228 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18229 last line read: 
    18230 \-------------------------------------------------------------------------------- 
    18231  
    18232 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18233 the following data has been read: error, multiplicity, opt_steps 
    18234  
    18235 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18236 an error occured while reading the ORCA output file 
    18237 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18238 last line read: 
    18239 \-------------------------------------------------------------------------------- 
    18240  
    18241 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18242 the following data has been read: error, multiplicity, opt_steps, 
    18243 scf_energy, n_alpha, n_beta 
    18244 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18245 INPUT FILE 
    18246 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18247  
    18248 ================================================================================ 
    18249 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18250 NAME = hxf.inp 
    18251 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18252 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    18253 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18254 | 2> %maxcore 230000 
    18255 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18256 | 3> %pal nprocs 24 end 
    18257 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18258 | 4> %basis 
    18259 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18260 | 5> end 
    18261 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18262 | 6> %tddft 
    18263 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18264 | 7> nroots=5 
    18265 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18266 | 8> TDA false 
    18267 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18268 | 9> dosoc true 
    18269 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18270 | 10> printlevel 3 
    18271 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18272 | 11> end 
    18273 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18274 | 12> * xyz 0 1 
    18275 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18276 | 13> C 1.64409500 4.31967000 0.47598700 
    18277 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18278 | 14> C 2.88006300 3.66435400 0.31572700 
    18279 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18280 | 15> C 2.91705300 2.29386800 0.06506300 
    18281 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18282 | 16> C 1.69069100 1.60259600 -0.02634400 
    18283 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18284 | 17> C 0.42531800 2.18581300 0.08936900 
    18285 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18286 | 18> C 0.45737000 3.57015100 0.36026900 
    18287 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18288 | 19> C 3.96753200 1.30283700 -0.14268100 
    18289 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18290 | 20> C 3.30955600 0.06783600 -0.33624500 
    18291 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18292 | 21> N 1.93184300 0.25723600 -0.26083200 
    18293 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18294 | 22> C 5.36247800 1.33320100 -0.18527700 
    18295 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18296 | 23> C 6.09374300 0.15731200 -0.42307300 
    18297 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18298 | 24> C 5.39015300 -1.04960500 -0.61101800 
    18299 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18300 | 25> C 3.99388300 -1.12086700 -0.56238500 
    18301 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18302 | 26> C 0.95279800 -0.71432400 -0.39652900 
    18303 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18304 | 27> C 1.32317300 -2.05141500 -0.64944600 
    18305 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18306 | 28> C 0.28775000 -2.97355000 -0.84934100 
    18307 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18308 | 29> C -1.04713500 -2.62353800 -0.73129800 
    18309 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18310 | 30> C -1.40323200 -1.30278400 -0.40318500 
    18311 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18312 | 31> C -0.40535300 -0.29009800 -0.28388400 
    18313 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18314 | 32> C 1.55478200 5.83184700 0.77225400 
    18315 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18316 | 33> C 7.63429500 0.14147500 -0.48630500 
    18317 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18318 | 34> C 8.18484100 -0.81274900 0.60032900 
    18319 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18320 | 35> C 8.08751900 -0.35258800 -1.88084900 
    18321 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18322 | 36> C 8.24369400 1.53634100 -0.24954900 
    18323 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18324 | 37> C 2.94211500 6.49684300 0.85572200 
    18325 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18326 | 38> C 0.83672700 6.05313300 2.12483300 
    18327 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18328 | 39> C 0.75745200 6.53455000 -0.35236100 
    18329 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18330 | 40> B -0.76703000 1.20971400 -0.10601300 
    18331 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18332 | 41> N -2.73864100 -0.93134000 -0.22992400 
    18333 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18334 | 42> C -3.91673100 -1.72137200 -0.14115800 
    18335 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18336 | 43> C -5.03918500 -0.85873000 -0.14440200 
    18337 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18338 | 44> C -4.53452700 0.50156700 -0.18992200 
    18339 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18340 | 45> C -3.12777300 0.40937000 -0.20496000 
    18341 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18342 | 46> C -5.12531800 1.75829900 -0.20162400 
    18343 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18344 | 47> C -4.32773200 2.92206900 -0.22179400 
    18345 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18346 | 48> C -2.93472700 2.77288000 -0.20487900 
    18347 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18348 | 49> C -2.27686400 1.51994600 -0.18055300 
    18349 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18350 | 50> C -4.10754500 -3.09581600 0.02148300 
    18351 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18352 | 51> C -5.41155700 -3.57900500 0.11093100 
    18353 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18354 | 52> C -6.54907000 -2.74784700 0.05980000 
    18355 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18356 | 53> C -6.33569700 -1.37145000 -0.05627500 
    18357 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18358 | 54> C -5.01719300 4.30085100 -0.25431400 
    18359 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18360 | 55> C -5.89419000 4.40912300 -1.52446000 
    18361 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18362 | 56> C -5.90947700 4.46193300 0.99949800 
    18363 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18364 | 57> C -4.00789400 5.46482500 -0.27240000 
    18365 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18366 | 58> C -7.95413800 -3.37105400 0.15258800 
    18367 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18368 | 59> C -8.09302800 -4.14329100 1.48610200 
    18369 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18370 | 60> C -8.16178600 -4.34816800 -1.02887900 
    18371 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18372 | 61> C -9.06798200 -2.30852100 0.09733400 
    18373 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18374 | 62> P 3.04684700 -2.65826800 -0.78634600 
    18375 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18376 | 63> C 3.33071900 -3.62300600 0.76076000 
    18377 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18378 | 64> C 3.86809900 -4.91240500 0.69724300 
    18379 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18380 | 65> C 4.09252000 -5.63509900 1.87066900 
    18381 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18382 | 66> C 3.78173600 -5.07452700 3.10958300 
    18383 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18384 | 67> C 3.24373200 -3.78670200 3.17783700 
    18385 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18386 | 68> C 3.01853200 -3.06264000 2.00889200 
    18387 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18388 | 69> S 3.45847100 -3.68798600 -2.42240900 
    18389 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18390 | 70> H 3.80892100 4.21743600 0.39053100 
    18391 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18392 | 71> H -0.48484500 4.08660600 0.50139500 
    18393 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18394 | 72> H 5.87522000 2.27602400 -0.03652800 
    18395 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18396 | 73> H 5.93914100 -1.96351600 -0.81300900 
    18397 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18398 | 74> H 0.54129700 -3.99257600 -1.12671400 
    18399 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18400 | 75> H -1.80125600 -3.36276400 -0.95011000 
    18401 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18402 | 76> H 9.27972100 -0.83729900 0.56536700 
    18403 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18404 | 77> H 7.88399800 -0.48307600 1.60018100 
    18405 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18406 | 78> H 7.82589300 -1.83696900 0.46476200 
    18407 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18408 | 79> H 9.18155200 -0.37521800 -1.93824600 
    18409 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18410 | 80> H 7.71890800 0.31038000 -2.67015200 
    18411 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18412 | 81> H 7.72186200 -1.36041900 -2.09628500 
    18413 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18414 | 82> H 9.33514500 1.47328900 -0.30196900 
    18415 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18416 | 83> H 7.98436700 1.93352700 0.73751800 
    18417 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18418 | 84> H 7.92041800 2.25824000 -1.00675900 
    18419 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18420 | 85> H 3.55357700 6.06872500 1.65689200 
    18421 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18422 | 86> H 2.82598000 7.56460600 1.06681500 
    18423 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18424 | 87> H 3.49562200 6.40640500 -0.08474400 
    18425 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18426 | 88> H 1.38568300 5.57498800 2.94261700 
    18427 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18428 | 89> H 0.76170700 7.12380300 2.34596700 
    18429 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18430 | 90> H -0.17740200 5.64323100 2.12046100 
    18431 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18432 | 91> H 1.24226800 6.39187500 -1.32353400 
    18433 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18434 | 92> H 0.69299000 7.61130600 -0.15906300 
    18435 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18436 | 93> H -0.26373300 6.15052400 -0.43026000 
    18437 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18438 | 94> H -6.20817200 1.84066800 -0.19946400 
    18439 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18440 | 95> H -2.31962400 3.66160200 -0.22504900 
    18441 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18442 | 96> H -3.28500400 -3.78914500 0.12133900 
    18443 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18444 | 97> H -5.54037700 -4.64957700 0.23480500 
    18445 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18446 | 98> H -7.17072200 -0.68067300 -0.06543100 
    18447 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18448 | 99> H -6.66543200 3.63372300 -1.55502300 
    18449 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18450 |100> H -6.39886200 5.38118900 -1.55873300 
    18451 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18452 |101> H -5.28599500 4.30970100 -2.42932600 
    18453 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18454 |102> H -5.31303500 4.39720000 1.91536600 
    18455 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18456 |103> H -6.68420900 3.69112700 1.05177100 
    18457 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18458 |104> H -6.41126500 5.43602600 0.98848500 
    18459 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18460 |105> H -3.37389500 5.46902200 0.62044900 
    18461 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18462 |106> H -3.36039000 5.43069500 -1.15470800 
    18463 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18464 |107> H -4.54644300 6.41758700 -0.29671100 
    18465 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18466 |108> H -9.09080900 -4.58918900 1.56558600 
    18467 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18468 |109> H -7.94978600 -3.47567200 2.34188100 
    18469 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18470 |110> H -7.36165100 -4.95264000 1.56880400 
    18471 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18472 |111> H -9.15405400 -4.80968600 -0.97247900 
    18473 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18474 |112> H -8.08400100 -3.82537000 -1.98764700 
    18475 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18476 |113> H -7.42023200 -5.15249800 -1.02683600 
    18477 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18478 |114> H -10.04592100 -2.79636400 0.15904900 
    18479 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18480 |115> H -9.00007200 -1.60179900 0.93100900 
    18481 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18482 |116> H -9.04272600 -1.73948800 -0.83784000 
    18483 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18484 |117> H 4.10203900 -5.33735500 -0.27421900 
    18485 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18486 |118> H 4.50903000 -6.63656700 1.81428700 
    18487 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18488 |119> H 3.95621500 -5.63840900 4.02143900 
    18489 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18490 |120> H 2.99892500 -3.34763200 4.14052900 
    18491 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18492 |121> H 2.59819800 -2.06290200 2.07133700 
    18493 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18494 |122> * 
    18495 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18496 |123> 
    18497 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18498 |124> 
    18499 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18500 |125> 
    18501 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18502 the following data has been read: error, multiplicity, opt_steps, 
    18503 scf_energy, n_alpha, n_beta 
    18504 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18505 an error occured while reading the ORCA output file 
    18506 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18507 last line read: 
    18508 \-------------------------------------------------------------------------------- 
    18509  
    18510 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18511 the following data has been read: error, multiplicity, opt_steps, 
    18512 scf_energy, n_alpha, n_beta 
    18513 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18514 INPUT FILE 
    18515 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18516  
    18517 ================================================================================ 
    18518 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18519 NAME = hxf.inp 
    18520 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18521 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    18522 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18523 | 2> %maxcore 230000 
    18524 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18525 | 3> %pal nprocs 24 end 
    18526 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18527 | 4> %basis 
    18528 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18529 | 5> end 
    18530 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18531 | 6> %tddft 
    18532 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18533 | 7> nroots=5 
    18534 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18535 | 8> TDA false 
    18536 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18537 | 9> dosoc true 
    18538 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18539 | 10> printlevel 3 
    18540 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18541 | 11> end 
    18542 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18543 | 12> * xyz 0 1 
    18544 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18545 | 13> C 1.64409500 4.31967000 0.47598700 
    18546 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18547 | 14> C 2.88006300 3.66435400 0.31572700 
    18548 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18549 | 15> C 2.91705300 2.29386800 0.06506300 
    18550 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18551 | 16> C 1.69069100 1.60259600 -0.02634400 
    18552 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18553 | 17> C 0.42531800 2.18581300 0.08936900 
    18554 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18555 | 18> C 0.45737000 3.57015100 0.36026900 
    18556 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18557 | 19> C 3.96753200 1.30283700 -0.14268100 
    18558 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18559 | 20> C 3.30955600 0.06783600 -0.33624500 
    18560 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18561 | 21> N 1.93184300 0.25723600 -0.26083200 
    18562 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18563 | 22> C 5.36247800 1.33320100 -0.18527700 
    18564 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18565 | 23> C 6.09374300 0.15731200 -0.42307300 
    18566 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18567 | 24> C 5.39015300 -1.04960500 -0.61101800 
    18568 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18569 | 25> C 3.99388300 -1.12086700 -0.56238500 
    18570 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18571 | 26> C 0.95279800 -0.71432400 -0.39652900 
    18572 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18573 | 27> C 1.32317300 -2.05141500 -0.64944600 
    18574 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18575 | 28> C 0.28775000 -2.97355000 -0.84934100 
    18576 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18577 | 29> C -1.04713500 -2.62353800 -0.73129800 
    18578 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18579 | 30> C -1.40323200 -1.30278400 -0.40318500 
    18580 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18581 | 31> C -0.40535300 -0.29009800 -0.28388400 
    18582 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18583 | 32> C 1.55478200 5.83184700 0.77225400 
    18584 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18585 | 33> C 7.63429500 0.14147500 -0.48630500 
    18586 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18587 | 34> C 8.18484100 -0.81274900 0.60032900 
    18588 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18589 | 35> C 8.08751900 -0.35258800 -1.88084900 
    18590 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18591 | 36> C 8.24369400 1.53634100 -0.24954900 
    18592 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18593 | 37> C 2.94211500 6.49684300 0.85572200 
    18594 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18595 | 38> C 0.83672700 6.05313300 2.12483300 
    18596 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18597 | 39> C 0.75745200 6.53455000 -0.35236100 
    18598 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18599 | 40> B -0.76703000 1.20971400 -0.10601300 
    18600 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18601 | 41> N -2.73864100 -0.93134000 -0.22992400 
    18602 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18603 | 42> C -3.91673100 -1.72137200 -0.14115800 
    18604 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18605 | 43> C -5.03918500 -0.85873000 -0.14440200 
    18606 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18607 | 44> C -4.53452700 0.50156700 -0.18992200 
    18608 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18609 | 45> C -3.12777300 0.40937000 -0.20496000 
    18610 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18611 | 46> C -5.12531800 1.75829900 -0.20162400 
    18612 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18613 | 47> C -4.32773200 2.92206900 -0.22179400 
    18614 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18615 | 48> C -2.93472700 2.77288000 -0.20487900 
    18616 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18617 | 49> C -2.27686400 1.51994600 -0.18055300 
    18618 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18619 | 50> C -4.10754500 -3.09581600 0.02148300 
    18620 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18621 | 51> C -5.41155700 -3.57900500 0.11093100 
    18622 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18623 | 52> C -6.54907000 -2.74784700 0.05980000 
    18624 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18625 | 53> C -6.33569700 -1.37145000 -0.05627500 
    18626 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18627 | 54> C -5.01719300 4.30085100 -0.25431400 
    18628 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18629 | 55> C -5.89419000 4.40912300 -1.52446000 
    18630 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18631 | 56> C -5.90947700 4.46193300 0.99949800 
    18632 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18633 | 57> C -4.00789400 5.46482500 -0.27240000 
    18634 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18635 | 58> C -7.95413800 -3.37105400 0.15258800 
    18636 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18637 | 59> C -8.09302800 -4.14329100 1.48610200 
    18638 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18639 | 60> C -8.16178600 -4.34816800 -1.02887900 
    18640 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18641 | 61> C -9.06798200 -2.30852100 0.09733400 
    18642 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18643 | 62> P 3.04684700 -2.65826800 -0.78634600 
    18644 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18645 | 63> C 3.33071900 -3.62300600 0.76076000 
    18646 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18647 | 64> C 3.86809900 -4.91240500 0.69724300 
    18648 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18649 | 65> C 4.09252000 -5.63509900 1.87066900 
    18650 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18651 | 66> C 3.78173600 -5.07452700 3.10958300 
    18652 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18653 | 67> C 3.24373200 -3.78670200 3.17783700 
    18654 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18655 | 68> C 3.01853200 -3.06264000 2.00889200 
    18656 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18657 | 69> S 3.45847100 -3.68798600 -2.42240900 
    18658 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18659 | 70> H 3.80892100 4.21743600 0.39053100 
    18660 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18661 | 71> H -0.48484500 4.08660600 0.50139500 
    18662 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18663 | 72> H 5.87522000 2.27602400 -0.03652800 
    18664 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18665 | 73> H 5.93914100 -1.96351600 -0.81300900 
    18666 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18667 | 74> H 0.54129700 -3.99257600 -1.12671400 
    18668 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18669 | 75> H -1.80125600 -3.36276400 -0.95011000 
    18670 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18671 | 76> H 9.27972100 -0.83729900 0.56536700 
    18672 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18673 | 77> H 7.88399800 -0.48307600 1.60018100 
    18674 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18675 | 78> H 7.82589300 -1.83696900 0.46476200 
    18676 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18677 | 79> H 9.18155200 -0.37521800 -1.93824600 
    18678 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18679 | 80> H 7.71890800 0.31038000 -2.67015200 
    18680 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18681 | 81> H 7.72186200 -1.36041900 -2.09628500 
    18682 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18683 | 82> H 9.33514500 1.47328900 -0.30196900 
    18684 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18685 | 83> H 7.98436700 1.93352700 0.73751800 
    18686 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18687 | 84> H 7.92041800 2.25824000 -1.00675900 
    18688 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18689 | 85> H 3.55357700 6.06872500 1.65689200 
    18690 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18691 | 86> H 2.82598000 7.56460600 1.06681500 
    18692 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18693 | 87> H 3.49562200 6.40640500 -0.08474400 
    18694 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18695 | 88> H 1.38568300 5.57498800 2.94261700 
    18696 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18697 | 89> H 0.76170700 7.12380300 2.34596700 
    18698 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18699 | 90> H -0.17740200 5.64323100 2.12046100 
    18700 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18701 | 91> H 1.24226800 6.39187500 -1.32353400 
    18702 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18703 | 92> H 0.69299000 7.61130600 -0.15906300 
    18704 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18705 | 93> H -0.26373300 6.15052400 -0.43026000 
    18706 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18707 | 94> H -6.20817200 1.84066800 -0.19946400 
    18708 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18709 | 95> H -2.31962400 3.66160200 -0.22504900 
    18710 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18711 | 96> H -3.28500400 -3.78914500 0.12133900 
    18712 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18713 | 97> H -5.54037700 -4.64957700 0.23480500 
    18714 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18715 | 98> H -7.17072200 -0.68067300 -0.06543100 
    18716 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18717 | 99> H -6.66543200 3.63372300 -1.55502300 
    18718 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18719 |100> H -6.39886200 5.38118900 -1.55873300 
    18720 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18721 |101> H -5.28599500 4.30970100 -2.42932600 
    18722 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18723 |102> H -5.31303500 4.39720000 1.91536600 
    18724 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18725 |103> H -6.68420900 3.69112700 1.05177100 
    18726 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18727 |104> H -6.41126500 5.43602600 0.98848500 
    18728 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18729 |105> H -3.37389500 5.46902200 0.62044900 
    18730 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18731 |106> H -3.36039000 5.43069500 -1.15470800 
    18732 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18733 |107> H -4.54644300 6.41758700 -0.29671100 
    18734 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18735 |108> H -9.09080900 -4.58918900 1.56558600 
    18736 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18737 |109> H -7.94978600 -3.47567200 2.34188100 
    18738 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18739 |110> H -7.36165100 -4.95264000 1.56880400 
    18740 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18741 |111> H -9.15405400 -4.80968600 -0.97247900 
    18742 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18743 |112> H -8.08400100 -3.82537000 -1.98764700 
    18744 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18745 |113> H -7.42023200 -5.15249800 -1.02683600 
    18746 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18747 |114> H -10.04592100 -2.79636400 0.15904900 
    18748 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18749 |115> H -9.00007200 -1.60179900 0.93100900 
    18750 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18751 |116> H -9.04272600 -1.73948800 -0.83784000 
    18752 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18753 |117> H 4.10203900 -5.33735500 -0.27421900 
    18754 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18755 |118> H 4.50903000 -6.63656700 1.81428700 
    18756 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18757 |119> H 3.95621500 -5.63840900 4.02143900 
    18758 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18759 |120> H 2.99892500 -3.34763200 4.14052900 
    18760 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18761 |121> H 2.59819800 -2.06290200 2.07133700 
    18762 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18763 |122> * 
    18764 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18765 |123> 
    18766 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18767 |124> 
    18768 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18769 |125> 
    18770 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18771 the following data has been read: error, multiplicity, opt_steps, 
    18772 scf_energy, n_alpha, n_beta 
    18773 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18774 an error occured while reading the ORCA output file 
    18775 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18776 last line read: 
    18777 \-------------------------------------------------------------------------------- 
    18778  
    18779 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18780 the following data has been read: error, multiplicity, opt_steps 
    18781 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18782 INPUT FILE 
    18783 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18784  
    18785 ================================================================================ 
    18786 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18787 NAME = hxf.inp 
    18788 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18789 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    18790 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18791 | 2> %maxcore 145000 
    18792 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18793 | 3> %pal nprocs 12 end 
    18794 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18795 | 4> %basis 
    18796 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18797 | 5> end 
    18798 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18799 | 6> %tddft 
    18800 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18801 | 7> nroots=5 
    18802 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18803 | 8> TDA false 
    18804 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18805 | 9> dosoc true 
    18806 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18807 | 10> printlevel 3 
    18808 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18809 | 11> end 
    18810 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18811 | 12> * xyz 0 1 
    18812 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18813 | 13> C 1.35058200 4.52952000 0.37951100 
    18814 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18815 | 14> C 2.60768600 3.91637200 0.21603000 
    18816 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18817 | 15> C 2.69445100 2.53509200 0.05234800 
    18818 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18819 | 16> C 1.49552000 1.78990100 0.05845800 
    18820 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18821 | 17> C 0.20893200 2.32969400 0.15529000 
    18822 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18823 | 18> C 0.19283900 3.72876800 0.33881700 
    18824 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18825 | 19> C 3.77711900 1.57736500 -0.15307500 
    18826 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18827 | 20> C 3.16650900 0.30688700 -0.22195000 
    18828 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18829 | 21> N 1.78587100 0.44217000 -0.08916600 
    18830 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18831 | 22> C 5.16317900 1.66030500 -0.30881400 
    18832 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18833 | 23> C 5.92605300 0.50432800 -0.54671600 
    18834 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18835 | 24> C 5.26829700 -0.74234000 -0.59972800 
    18836 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18837 | 25> C 3.88894000 -0.86453300 -0.41529200 
    18838 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18839 | 26> C 0.84058700 -0.56468300 -0.21658400 
    18840 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18841 | 27> C 1.26203700 -1.89375100 -0.42602600 
    18842 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18843 | 28> C 0.27414000 -2.84527300 -0.70284200 
    18844 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18845 | 29> C -1.07555500 -2.53595500 -0.65248700 
    18846 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18847 | 30> C -1.48870400 -1.23193300 -0.32268500 
    18848 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18849 | 31> C -0.53224600 -0.18378200 -0.16432600 
    18850 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18851 | 32> C 1.20651700 6.05098300 0.59578300 
    18852 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18853 | 33> C 7.45296400 0.55164500 -0.75451700 
    18854 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18855 | 34> C 8.14821800 -0.29776100 0.33596300 
    18856 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18857 | 35> C 7.79880600 -0.02093500 -2.14970700 
    18858 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18859 | 36> C 8.01129000 1.98488900 -0.67362500 
    18860 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18861 | 37> C 2.56706600 6.77404500 0.60059000 
    18862 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18863 | 38> C 0.52084100 6.31484800 1.95748400 
    18864 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18865 | 39> C 0.34752300 6.66026800 -0.53770300 
    18866 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18867 | 40> B -0.94897700 1.30499100 -0.01268400 
    18868 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18869 | 41> N -2.84099100 -0.90790200 -0.19483600 
    18870 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18871 | 42> C -3.99175100 -1.74061100 -0.15034800 
    18872 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18873 | 43> C -5.14378500 -0.91886600 -0.17912600 
    18874 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18875 | 44> C -4.68732800 0.45889600 -0.19372700 
    18876 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18877 | 45> C -3.27798900 0.41806600 -0.16878400 
    18878 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18879 | 46> C -5.32404800 1.69274600 -0.20835800 
    18880 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18881 | 47> C -4.56957300 2.88485600 -0.19252500 
    18882 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18883 | 48> C -3.17299400 2.78663000 -0.14105200 
    18884 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18885 | 49> C -2.46869300 1.55903100 -0.11372000 
    18886 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18887 | 50> C -4.13731800 -3.12293300 -0.00900900 
    18888 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18889 | 51> C -5.42516300 -3.65363500 0.03195300 
    18890 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18891 | 52> C -6.58998900 -2.86335300 -0.04822100 
    18892 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18893 | 53> C -6.42313800 -1.47874600 -0.14013400 
    18894 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18895 | 54> C -5.30800800 4.23810900 -0.22491600 
    18896 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18897 | 55> C -6.15834800 4.33143500 -1.51422800 
    18898 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18899 | 56> C -6.23509000 4.34937400 1.00894700 
    18900 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18901 | 57> C -4.34157100 5.43775700 -0.20425100 
    18902 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18903 | 58> C -7.97356700 -3.53847700 -0.01464400 
    18904 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18905 | 59> C -8.13187400 -4.33553200 1.30195700 
    18906 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18907 | 60> C -8.10121500 -4.50473700 -1.21631900 
    18908 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18909 | 61> C -9.12306900 -2.51640000 -0.09629100 
    18910 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18911 | 62> P 3.00377400 -2.44864300 -0.35025700 
    18912 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18913 | 63> C 3.22864900 -3.03537700 1.38772100 
    18914 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18915 | 64> C 3.71732900 -4.32289500 1.62943600 
    18916 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18917 | 65> C 3.88272100 -4.77262600 2.94044100 
    18918 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18919 | 66> C 3.56205300 -3.93991400 4.01275600 
    18920 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18921 | 67> C 3.07351300 -2.65252100 3.77514000 
    18922 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18923 | 68> C 2.90621400 -2.20005600 2.46776500 
    18924 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18925 | 69> Se 3.57296500 -3.90990100 -1.76212700 
    18926 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18927 | 70> H 3.51363500 4.51113500 0.21836800 
    18928 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18929 | 71> H -0.76511600 4.21923900 0.46392400 
    18930 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18931 | 72> H 5.64327200 2.63044100 -0.25940600 
    18932 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18933 | 73> H 5.83006700 -1.64968200 -0.79983000 
    18934 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18935 | 74> H 0.58938100 -3.84728200 -0.98153400 
    18936 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18937 | 75> H -1.79521600 -3.29277500 -0.92205700 
    18938 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18939 | 76> H 9.23492300 -0.27943700 0.19690400 
    18940 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18941 | 77> H 7.92707900 0.09032400 1.33569200 
    18942 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18943 | 78> H 7.82694600 -1.34266500 0.30509100 
    18944 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18945 | 79> H 8.88244700 -0.00005200 -2.31116800 
    18946 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18947 | 80> H 7.32556700 0.56756900 -2.94233900 
    18948 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18949 | 81> H 7.46617900 -1.05665300 -2.26107700 
    18950 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18951 | 82> H 9.09450300 1.96470400 -0.82855200 
    18952 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18953 | 83> H 7.82798800 2.44128000 0.30484200 
    18954 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18955 | 84> H 7.58144600 2.63486700 -1.44293200 
    18956 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18957 | 85> H 3.21872700 6.41368600 1.40342200 
    18958 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18959 | 86> H 2.41353800 7.84620000 0.75903000 
    18960 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18961 | 87> H 3.09605500 6.65564900 -0.35084100 
    18962 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18963 | 88> H 1.11418700 5.90315100 2.78039400 
    18964 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18965 | 89> H 0.40735700 7.39175700 2.12532600 
    18966 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18967 | 90> H -0.47458700 5.86399700 2.00729400 
    18968 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18969 | 91> H 0.81221700 6.49264600 -1.51473900 
    18970 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18971 | 92> H 0.23746000 7.74110000 -0.39424300 
    18972 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18973 | 93> H -0.65638300 6.22683900 -0.56804900 
    18974 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18975 | 94> H -6.40889500 1.73494900 -0.23535300 
    18976 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18977 | 95> H -2.59309500 3.69859700 -0.13318200 
    18978 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18979 | 96> H -3.29359200 -3.78717000 0.10968800 
    18980 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18981 | 97> H -5.51871700 -4.72970000 0.13894100 
    18982 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18983 | 98> H -7.28184000 -0.81820100 -0.16932400 
    18984 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18985 | 99> H -6.90058700 3.52975300 -1.57222500 
    18986 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18987 |100> H -6.69672300 5.28523300 -1.54881500 
    18988 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18989 |101> H -5.52625000 4.26523100 -2.40564700 
    18990 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18991 |102> H -5.65820700 4.29597600 1.93795400 
    18992 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18993 |103> H -6.97973000 3.54830000 1.03293700 
    18994 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18995 |104> H -6.77425900 5.30328500 0.99736500 
    18996 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18997 |105> H -3.72896100 5.45211600 0.70328000 
    18998 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    18999 |106> H -3.67298300 5.43806500 -1.07143600 
    19000 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19001 |107> H -4.91319800 6.37097400 -0.22943200 
    19002 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19003 |108> H -9.11455200 -4.81896600 1.33842100 
    19004 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19005 |109> H -8.04483800 -3.67640000 2.17176100 
    19006 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19007 |110> H -7.37428900 -5.11859200 1.40008600 
    19008 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19009 |111> H -9.07644200 -5.00429400 -1.20303300 
    19010 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19011 |112> H -8.00853300 -3.96496700 -2.16432200 
    19012 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19013 |113> H -7.32964800 -5.27989100 -1.19745400 
    19014 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19015 |114> H -10.08398300 -3.04029400 -0.07718600 
    19016 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19017 |115> H -9.11109300 -1.82050700 0.74904100 
    19018 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19019 |116> H -9.08475200 -1.93288000 -1.02203000 
    19020 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19021 |117> H 3.95930500 -4.95503300 0.77946000 
    19022 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19023 |118> H 4.26217700 -5.77400800 3.12172200 
    19024 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19025 |119> H 3.69117200 -4.29107500 5.03253300 
    19026 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19027 |120> H 2.82239700 -2.00182000 4.60765400 
    19028 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19029 |121> H 2.52441400 -1.19838800 2.29470900 
    19030 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19031 |122> * 
    19032 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19033 |123> 
    19034 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19035 |124> 
    19036 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19037 |125> 
    19038 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19039 the following data has been read: error, multiplicity, opt_steps 
    19040 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19041 an error occured while reading the ORCA output file 
    19042 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19043 last line read: 
    19044 \-------------------------------------------------------------------------------- 
    19045  
    19046 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19047 the following data has been read: error, multiplicity, opt_steps, 
    19048 scf_energy, n_alpha, n_beta 
    19049 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19050 INPUT FILE 
    19051 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19052  
    19053 ================================================================================ 
    19054 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19055 NAME = hxf.inp 
    19056 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19057 | 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint 
    19058 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19059 | 2> %maxcore 230000 
    19060 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19061 | 3> %pal nprocs 24 end 
    19062 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19063 | 4> %basis 
    19064 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19065 | 5> end 
    19066 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19067 | 6> %tddft 
    19068 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19069 | 7> nroots=5 
    19070 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19071 | 8> TDA false 
    19072 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19073 | 9> dosoc true 
    19074 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19075 | 10> printlevel 3 
    19076 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19077 | 11> end 
    19078 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19079 | 12> * xyz 0 1 
    19080 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19081 | 13> C 1.64409500 4.31967000 0.47598700 
    19082 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19083 | 14> C 2.88006300 3.66435400 0.31572700 
    19084 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19085 | 15> C 2.91705300 2.29386800 0.06506300 
    19086 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19087 | 16> C 1.69069100 1.60259600 -0.02634400 
    19088 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19089 | 17> C 0.42531800 2.18581300 0.08936900 
    19090 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19091 | 18> C 0.45737000 3.57015100 0.36026900 
    19092 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19093 | 19> C 3.96753200 1.30283700 -0.14268100 
    19094 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19095 | 20> C 3.30955600 0.06783600 -0.33624500 
    19096 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19097 | 21> N 1.93184300 0.25723600 -0.26083200 
    19098 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19099 | 22> C 5.36247800 1.33320100 -0.18527700 
    19100 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19101 | 23> C 6.09374300 0.15731200 -0.42307300 
    19102 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19103 | 24> C 5.39015300 -1.04960500 -0.61101800 
    19104 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19105 | 25> C 3.99388300 -1.12086700 -0.56238500 
    19106 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19107 | 26> C 0.95279800 -0.71432400 -0.39652900 
    19108 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19109 | 27> C 1.32317300 -2.05141500 -0.64944600 
    19110 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19111 | 28> C 0.28775000 -2.97355000 -0.84934100 
    19112 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19113 | 29> C -1.04713500 -2.62353800 -0.73129800 
    19114 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19115 | 30> C -1.40323200 -1.30278400 -0.40318500 
    19116 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19117 | 31> C -0.40535300 -0.29009800 -0.28388400 
    19118 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19119 | 32> C 1.55478200 5.83184700 0.77225400 
    19120 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19121 | 33> C 7.63429500 0.14147500 -0.48630500 
    19122 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19123 | 34> C 8.18484100 -0.81274900 0.60032900 
    19124 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19125 | 35> C 8.08751900 -0.35258800 -1.88084900 
    19126 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19127 | 36> C 8.24369400 1.53634100 -0.24954900 
    19128 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19129 | 37> C 2.94211500 6.49684300 0.85572200 
    19130 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19131 | 38> C 0.83672700 6.05313300 2.12483300 
    19132 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19133 | 39> C 0.75745200 6.53455000 -0.35236100 
    19134 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19135 | 40> B -0.76703000 1.20971400 -0.10601300 
    19136 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19137 | 41> N -2.73864100 -0.93134000 -0.22992400 
    19138 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19139 | 42> C -3.91673100 -1.72137200 -0.14115800 
    19140 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19141 | 43> C -5.03918500 -0.85873000 -0.14440200 
    19142 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19143 | 44> C -4.53452700 0.50156700 -0.18992200 
    19144 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19145 | 45> C -3.12777300 0.40937000 -0.20496000 
    19146 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19147 | 46> C -5.12531800 1.75829900 -0.20162400 
    19148 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19149 | 47> C -4.32773200 2.92206900 -0.22179400 
    19150 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19151 | 48> C -2.93472700 2.77288000 -0.20487900 
    19152 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19153 | 49> C -2.27686400 1.51994600 -0.18055300 
    19154 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19155 | 50> C -4.10754500 -3.09581600 0.02148300 
    19156 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19157 | 51> C -5.41155700 -3.57900500 0.11093100 
    19158 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19159 | 52> C -6.54907000 -2.74784700 0.05980000 
    19160 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19161 | 53> C -6.33569700 -1.37145000 -0.05627500 
    19162 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19163 | 54> C -5.01719300 4.30085100 -0.25431400 
    19164 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19165 | 55> C -5.89419000 4.40912300 -1.52446000 
    19166 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19167 | 56> C -5.90947700 4.46193300 0.99949800 
    19168 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19169 | 57> C -4.00789400 5.46482500 -0.27240000 
    19170 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19171 | 58> C -7.95413800 -3.37105400 0.15258800 
    19172 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19173 | 59> C -8.09302800 -4.14329100 1.48610200 
    19174 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19175 | 60> C -8.16178600 -4.34816800 -1.02887900 
    19176 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19177 | 61> C -9.06798200 -2.30852100 0.09733400 
    19178 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19179 | 62> P 3.04684700 -2.65826800 -0.78634600 
    19180 WARNING AaronTools.fileIO.FileReader.read_orca_out 
    19181 | 63> C 3.33071900 -3.62300600 0.76076000 
    191822140WARNING AaronTools.fileIO.FileReader.read_orca_out 
    191832141| 64> C 3.86809900 -4.91240500 0.69724300