Spartan Properties Archive 132 PROP STRING INITIAL_KEYWORDS 5 BEGIN "TSOPT" "B3LYP" "6-31G*" "FREQ" "OPTCYCLES=9000" END PROP STRING PREFERENCE_KEYWORDS 1 BEGIN "MM:CONF_SELECTION_RULE=2" END PROP STRING CALCULATION_PRODNAME = "MacSPARTAN '14" PROP STRING CALCULATION_VERSION = " 14.119_" PROP STRING CALCULATION_TARGET = "x86/Darwin" PROP STRING CALCULATION_CPUTARGET = "P4e" PROP STRING CALC_MACHINEHOSTNAME = "ngmac.ch.liv.ac.uk" PROP STRING CALC_START_TIMESTAMP = "Mon Jun 27 14:32:19 2016" PROP STRING CALC_START_TIMESTAMP2 = "2016-06-27 14:32:19.045" PROP STRING CALCULATION_EXE_PATH = "/Applications/Spartan 14.app/Contents/SharedSupport/P4e" PROP STRING CALCULATION_EXE_TIME = "2015-04-16 21:03" PROP STRING CALCULATION_PATCH_LEVEL = "p1.0.0" PROP VALUE:STATIC ORIGINAL_ATOM_COUNT = 33.00000000 PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 33 3 BEGIN -0.1395300630 0.8748241270 0.7627094570 1.3212057440 0.014928340000 -0.6323491080 0.3360620590 -1.0014558210 1.8442535090 2.0791142350 0.7007878290 -0.6204268250 1.0568943340 -0.8112689150 2.5215801420 -0.4874030900 -1.3494475680 2.3063092850 0.9289988300 -0.1238416130 -1.5473237540 2.7055373970 -0.9542067920 0.5550569740 1.8638855200 -1.2470549010 -0.054236871000 2.2216621910 -1.9183269820 -0.8268964270 1.2100991880 -2.8576269030 1.2199547210 0.8045094730 -1.9476973290 0.7879307790 -0.053757522000 -2.1891568710 0.1808033580 -0.6528857170 2.6831685870 -0.7717165660 -0.1466840630 3.9851925950 -0.7015004540 -1.9849121200 3.0302276260 -1.0014857370 -0.3059383630 2.4431288220 -2.1036668680 -1.7473072890 1.6042672300 2.4326826700 -1.4992262810 2.6002602860 3.3828300060 -2.1848346150 0.6295642590 3.3365368690 -3.0142478050 2.0470210660 2.0479937060 2.9388755180 2.0868609380 1.3155397020 3.3522384430 1.4838834760 0.2898074290 2.7078262460 3.5918337730 1.2600824200 3.6806181790 4.0790615740 1.2988241890 2.1045807740 3.9352320310 2.0864363110 2.2376902810 3.8580254630 0.3250185020 3.3662166620 1.5875087460 2.6932539460 4.3990829520 1.8914756080 2.8528993820 3.3305404900 0.5073519130 2.7220635360 2.7496114670 1.9991781460 3.4774618770 1.2982222660 1.7172926140 1.5669445470 -1.4767453210 0.049008644000 -0.007370709000 END PROP VALUE DIPDERIV 99 3 BEGIN -0.1720302260 0.060975199835 0.2338303171 0.3742065837 -0.4131349513 0.2276710236 0.4438566622 0.2637376579 -0.9450426793 -0.3124459799 0.2359103929 0.2506331341 0.1914121293 -0.3937127808 -0.092475318341 0.1984474256 -0.1067462725 -0.2087849451 -0.037549573262 0.2216063692 -0.010869676549 0.1962192164 -0.5526105687 0.1362507286 0.005629147256 0.1276914274 -0.2117881471 0.1910102831 0.1622129076 0.075803602815 0.058170097123 0.2008644949 0.081143178624 -0.031763483740 0.1046131886 0.1891446695 0.096613153091 0.045038885635 -0.036517055424 0.022779620052 0.1277486651 -0.031532520960 -0.019713247278 -0.043617172938 0.1222369079 0.1104222101 -0.038538479878 0.045085808340 0.004352147430 0.1590053352 -0.019214473141 0.025846856136 -0.033034523264 0.097257053486 0.1144170414 -0.002925191256 -0.063822480980 0.014093320980 0.092583301052 -0.009845831384 -0.015913870076 0.022652145202 0.1066944560 -0.004360065268 0.007448302878 -0.021852367014 -0.043372579679 0.084432248510 0.018929097444 -0.054596261728 0.015780696532 -0.003788499570 0.1656129328 -0.096471497358 -0.025949152493 -0.1587474432 0.4839760615 0.044852558278 0.091608568802 -0.1851357045 0.1534998359 0.020789032770 0.053912708259 0.046237674358 0.1064344964 -0.1242090912 -0.095300752565 0.058326937317 -0.090363311382 -0.053290588440 0.001079541032 0.1523643993 -0.022099576200 0.096584892320 -0.1938161576 0.056400210768 -0.009782333896 0.066264871332 0.001696622838 0.1964819527 -0.1795580208 -0.001457608868 -0.1218403108 0.3938099720 0.028105149784 -0.086026201035 0.2764889550 0.2239858311 -0.047086971390 -0.067443963521 -0.031119948701 0.007621218117 0.063063884007 -0.012325056271 -0.023940305191 -0.034312033024 0.007080017802 0.8131521626 -0.1373291299 0.2093767757 -0.1141576116 1.1306953398 -0.4580981108 0.1561300249 -0.2945855715 1.1450273646 -0.1057376908 -0.013757909368 -0.029211985223 0.010958681533 -0.3869034808 0.1427611203 -0.044779935155 0.1167771242 -0.1771071735 -0.2443858377 0.1062332544 -0.093075499199 0.094053944784 -0.1910045813 0.1080882122 -0.063768993540 0.084168317816 -0.1558023648 -0.084272161835 0.027775065184 0.017634275173 0.032402009131 -0.1683213592 0.074634172168 -0.002493295698 0.092473171980 -0.3703028142 1.1917880681 -0.042596013623 -0.4839937076 -0.1667206975 0.8073449333 0.2354324360 -0.4011903806 0.054811242663 1.2215210862 -0.1962116363 0.030998005211 0.1059813280 0.065029528800 -0.1993771237 -0.1702659621 0.1311019295 -0.1416571371 -0.3122039501 -0.1838221082 -0.012630547624 0.1444547611 -0.029628297538 -0.1810498456 0.084741072929 0.1700516016 0.063127301480 -0.3198262836 -0.3439854896 0.087238111768 0.094472070467 0.1187802209 -0.1162869871 -0.054347463907 0.060288115816 -0.018134261397 -0.1621035019 2.1318638247 0.2840214178 0.1470677612 0.1203666682 0.9246944756 0.1325165917 -0.3997770636 0.017944503405 0.8760798376 -1.1571578933 -0.087155792147 0.046832319609 0.2858522997 -0.7388048690 -0.2494952919 0.6305490384 -0.1541448556 -0.8241509642 -0.1130705073 -0.050828060316 -0.078526845944 0.023838391846 -0.2298258499 0.019718364007 -0.1114136204 0.081303691288 0.009659699653 -0.1518529204 -0.1178549720 -0.015906312077 -0.1722328765 -0.062855303516 -0.022686738975 0.004103141037 -0.004536901322 0.073608658204 0.00036509627 0.071266670754 0.077955587007 0.008081534754 0.013109291397 -0.018391659960 0.070466107354 -0.054456133843 -0.037638476403 0.049566018570 0.054771497839 -0.061527846583 0.029932416990 0.030084595712 0.016799611429 -0.070879000872 0.031847360480 -0.094678557069 -0.095152169647 -0.034919596833 -0.1631725401 -0.1072357913 -0.012674462017 0.094694610471 -0.051205533114 0.071668079782 -0.1746515416 -0.2113561271 -0.077146903485 -0.083757425659 -0.045760136512 0.047899168701 -0.007233527604 -0.1181445995 -0.024917947474 0.002016519706 0.070077597628 -0.009997906262 0.020117490855 -0.003292713571 -0.1758281394 0.035693683206 0.010339187482 0.012055405548 0.026709002153 -0.005454095025 0.050636382900 0.1021982206 0.042926654246 0.019992282891 -0.047404307174 0.029615634605 -0.039171444655 -0.035382652660 -1.2455030610 -0.4014762679 -0.2160764047 -0.4990026255 -0.1660102279 -0.078022046265 -0.2625424624 -0.087741254642 -0.071766631827 -0.4420501786 -0.2816873367 -0.1788388745 -0.4420917361 -0.2729505045 -0.1717886696 -0.3184548110 -0.1907403936 -0.097899429537 END PROP STRING INPUT_STRUCT_HASH1 = "f0ce2164d2b4c23b3b198bd8c10d41f3" PROP VALUE SCF_ITERS = 2.000000000 PROP VALUE SCF_CTIME = 5.801963000 PROP VALUE SCF_WTIME = 8.364700000 PROP VALUE SCF0_TIME 1 2 BEGIN 5.8019630000 8.3647000000 END PROP VALUE CORR_ENERGIES 1 BEGIN -1165.0922564 END PROP VALUE QM_DIPOLE 3 BEGIN -0.7745918980 -2.6017698040 1.3625761185 END PROP VALUE QM_QUADPOLE 6 BEGIN -41.3741667394 26.5062139279 14.8679528115 -15.4913922632 0.1821589615 -7.4705852223 END PROP VALUE QM_OCTPOLE 10 BEGIN -172.8396296112 -132.7075986942 -276.2104845363 219.4469271486 266.5379998995 136.3716706141 143.2469647141 36.4679589971 9.6724846368 -86.7393284544 END PROP VALUE:BYATOM GRADIENT 33 3 BEGIN 0.00019265140 9.8078094E-05 6.0372380E-05 -1.708300E-05 4.3570443E-05 -3.642964E-06 -1.591753E-06 6.6282075E-06 8.6265615E-06 0.00022175346 0.00012132927 0.00015829487 -6.282870E-06 8.6245389E-06 1.5973455E-05 -2.260240E-05 -2.099536E-06 -1.270520E-06 -3.583887E-05 -4.317785E-05 -1.999686E-05 1.2636327E-05 4.1255122E-05 2.9969760E-05 -1.376388E-05 2.7968564E-05 3.0536284E-05 2.7024366E-05 -1.818565E-05 8.6207071E-06 1.4434965E-05 2.9971056E-06 4.8620552E-05 1.3510927E-05 -1.725012E-05 -6.552005E-06 1.8442477E-06 -2.654173E-05 1.0407853E-05 3.5105082E-05 -0.0001213581 -0.0001099900 1.5125602E-05 5.1763660E-05 -8.596585E-06 -1.403400E-05 -1.511647E-05 3.0160453E-05 -6.806635E-05 -1.480866E-05 0.00015209148 3.7581120E-05 -0.0001327952 2.5747185E-05 3.5892639E-05 2.2970868E-05 1.1381568E-06 2.4031546E-05 8.4015142E-05 -9.895200E-05 -7.322195E-06 2.2662812E-05 -3.219209E-05 -6.540840E-05 1.2670084E-05 4.9312554E-05 -0.0001805832 -0.0002127341 -0.0002693813 2.6752171E-05 2.7648039E-05 5.8184993E-06 2.5167456E-05 -2.673975E-06 -2.848535E-05 -3.585944E-05 4.7019997E-05 4.1039053E-05 -4.250662E-05 1.3639896E-05 -7.250015E-05 3.3054542E-05 1.2033766E-05 5.5238042E-05 -4.196685E-05 -1.322062E-05 -2.013215E-05 -1.295510E-05 -2.013366E-05 8.1051558E-06 9.7249174E-06 2.0562623E-05 2.5336187E-06 -5.227078E-06 1.3133015E-05 -1.994095E-05 -0.0001551995 -3.847591E-05 -5.097337E-05 END PROP VALUE GRAD_INFO 10 BEGIN 0.00068262896 0.00038785615 0.00011883045 -0.0002693813 6.8606792E-05 23.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 END PROP VALUE GNORM = 4.659823009E-07 PROP VALUE drvTime 1 2 BEGIN 1144.9000000 1217.4956690 END PROP VALUE QC_OPTCYCLES = 70.00000000 PROP VALUE QC0_TIME 1 2 BEGIN 1771.3400000 2093.6554970 END PROP VALUE QC_MEMSTAT 2 BEGIN 171.7331848145 308.2115936279 END PROP VALUE IR_INTENS0 93 BEGIN 759.6935715773 2.1099404297 1.3334411908 0.9421035065 7.2046554357 2.5475347168 2.1445252658 15.0224518694 2.5899677496 1.4782313666 9.5717671543 1.2031984382 2.6607771966 18.1746603342 13.3189979178 1.5809537753 119.3922316143 104.7311605793 19.7234971520 15.9835057137 1.6581047518 43.8582154663 10.3235078674 8.0916472086 8.1458560598 5.5938893362 16.5393932747 6.7517816057 21.2720153764 6.0814061677 108.2585622688 25.0649405869 49.8116842064 12.0180437487 15.5141913859 12.9331757801 4.1588797484 2.3344606574 4.5008410637 13.4136516778 33.9172345181 11.3429243095 493.5106644831 106.2164921172 11.4831091658 157.1813469211 118.3428222188 8.0919003606 110.3675283703 24.8364555400 52.9872582563 3.5634442641 20.2029047203 33.8780487619 51.9134710588 4.2363560865 1.0297070176 16.2695570273 729.6827542102 179.8747415595 55.6994780628 110.6372844752 70.3138727006 3.7303313782 23.2182007734 51.2428381243 5.4806048785 29.5124280404 2.3359707752 415.9246996471 27.5949455702 21.7717474081 11.9534493869 97.9542900076 106.7055800000 182.4064358324 140.2016079046 133.0200478116 243.2352205561 12.8164818635 68.3628807669 55.1484525615 71.5239195316 25.9289272982 24.4938961050 2.9594032732 9.9310902717 22.9480098274 23.5911855443 113.4214350078 2.9141444805 14.1318500118 10.5290199626 END PROP VALUE GX_ZPVE = 171.1359428 PROP VALUE GX_THERMO 6 BEGIN 171.1359428057 178.6818457902 0.8888115018 0.8888115018 0.5925410012 1.6590835629 END PROP VALUE MULTI_STEP_ENERGIES 4 BEGIN 2001.0000000 -1165.0922564 2002.0000000 -1165.0922564 END PROP VALUE QC2_TIME 1 2 BEGIN 1215.5500000 1300.2552840 END PROP VALUE PROP_KEYWORDS = 0.000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING PROP_RCS = "OK" PROP VALUE PRUNE_VERBOSE = -1.000000000 PROP STRING SYM_STRING = "C1" PROP VALUE SYM_ORD = 1.000000000 PROP VALUE NUMBASISFN = 226.0000000 PROP VALUE NUMELECTRONS = 120.0000000 PROP VALUE ARCCHARGE = 0.000000000 PROP VALUE ARCMULT = 1.000000000 PROP VALUE HOMO_N = 60.00000000 PROP VALUE E_KCAL = -731106.5294 PROP STRING DO_QSAR = "STARTED" PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 33 BEGIN 5.6979815859 7.0452546633 7.0241152145 2.7232295098 3.6649299957 3.6601964371 3.6710419756 1.5309228852 18.6941531447 1.5836260408 1.5983614681 18.7988246772 1.5598867374 23.0801372602 3.6047277293 3.5840849592 3.5979401495 23.1002253414 3.6062056002 3.6100022679 3.5909121083 13.1401248924 7.2829678034 20.9401791036 1.6018132503 1.5615808653 1.5563434494 20.9504595369 1.6005846958 1.5669006592 1.5612254586 3.9336610230 6.3710045572 END PROP VALUE:BYATOM ATOMIC_CPK_AREA 33 BEGIN 1.4060526133 4.3223227644 4.6271559253 4.5548729769 8.6585807570 8.6854308741 8.7302592118 4.8988700614 13.1013882873 5.4686053006 5.4976768627 13.9514832365 5.4215844818 20.6881132976 9.0238084401 8.9894030692 9.0124956843 20.9395900587 9.0262715739 9.0325993797 9.0007820385 5.4121763997 11.1944658655 18.5454679304 5.5044743498 5.4249477618 5.4145462785 18.5154340108 5.5020555379 5.4355011859 5.4242422869 6.4199420832 12.7169220621 END PROP VALUE CPKVOLUME = 227.0936050 PROP VALUE CPKAREA = 290.5475226 PROP VALUE OVALITY = 1.614097575 PROP VALUE WEIGHT = 289.2620000 PROP VALUE WEIGHT_ISO = 289.2614900 PROP VALUE E_HOMO = -0.1838513735 PROP VALUE E_LUMO = 0.0003985422189 PROP VALUE TOT_ELECTRONEG = 0.09172641562 PROP VALUE TOT_HARDNESS = 0.09212495784 PROP VALUE EST_POLARIZ = 58.60951805 PROP STRING:MSG LogP_GC = "FAILED" PROP VALUE MO_ENERGY 226 BEGIN -77.0936508310 -77.0929179700 -19.0805936930 -14.3761581170 -14.3511927010 -10.2470611760 -10.2308902180 -10.2223476770 -10.1639254030 -10.1570111120 -6.5639129438 -6.5633606098 -4.7262048769 -4.7257358041 -4.7256054717 -4.7252139746 -4.7225751244 -4.7220357415 -2.8344704641 -1.7201984584 -1.7172683608 -1.7014210622 -0.9770962615 -0.9298810041 -0.8911125812 -0.7333703775 -0.7302558537 -0.6761871553 -0.6518950743 -0.6432727393 -0.6187375536 -0.5350813626 -0.5182296933 -0.5097602096 -0.4991597501 -0.4438404978 -0.4334013839 -0.4223267038 -0.4158190340 -0.4146038188 -0.4127442789 -0.3967823328 -0.3878226715 -0.3832794431 -0.3792149501 -0.3716414820 -0.3642012923 -0.3551853269 -0.3499194535 -0.3453808971 -0.3436135250 -0.3139046927 -0.2930953447 -0.2847428972 -0.2739521517 -0.2070173425 -0.2021544445 -0.1877524818 -0.1864060951 -0.1838513735 0.00039854222 0.001107745561 0.007805680917 0.012865723939 0.026476809223 0.041459133077 0.047249603671 0.065513616546 0.079857576714 0.084203188401 0.1090791380 0.1156890069 0.1286291043 0.1375660932 0.1395051169 0.1544155353 0.1627803526 0.1691383923 0.1757724186 0.1813300217 0.1834840861 0.1880623830 0.1941782332 0.1983511537 0.2107102107 0.2187782728 0.2205471589 0.2334746020 0.2336751935 0.2412436521 0.2535192764 0.2666792053 0.3025607675 0.3057487563 0.3109004877 0.3278016091 0.3398001840 0.3464856701 0.3602105744 0.3772432167 0.3858912156 0.3973854561 0.4318540649 0.4460233093 0.4668117967 0.4937273106 0.5306750136 0.5347858017 0.5418939551 0.5539080595 0.5686043178 0.5933423346 0.6000606921 0.6105763303 0.6187924309 0.6375910452 0.6519820716 0.6659411363 0.6776844687 0.6810954545 0.6897249136 0.7024287089 0.7176235951 0.7204896820 0.7284558270 0.7404638961 0.7480189192 0.7634827884 0.7856578669 0.7946869831 0.8175426289 0.8256581601 0.8358002697 0.8402407581 0.8584437701 0.8709992913 0.8741300099 0.8974302841 0.8982088651 0.9003296467 0.9093134676 0.9195588460 0.9292050500 0.9341694428 0.9497274176 0.9605854906 0.9654651484 0.9724138591 0.9842437791 0.9958083166 1.0110386784 1.0248002499 1.0430039007 1.0515848752 1.0665423485 1.0750084737 1.0996993998 1.1373004811 1.1701182119 1.1854961407 1.2008945664 1.2021976097 1.2232358257 1.2320816812 1.2497929118 1.2834902857 1.3054467838 1.3318396157 1.3874443056 1.4437529483 1.4598018641 1.4702998634 1.4891588034 1.5225962777 1.5363353638 1.5757678569 1.6023217150 1.6677951920 1.7264862381 1.7631470802 1.7877169815 1.7958861320 1.8230949449 1.8427242945 1.8681568673 1.8748356813 1.9052606597 1.9276681143 1.9945699433 2.0100068935 2.0316093657 2.0601409636 2.0952495085 2.1248996971 2.1296264750 2.1576396270 2.2352087669 2.2382153410 2.2524955220 2.2686422024 2.2706432981 2.3053219592 2.3724412374 2.3904411473 2.3990780104 2.4895863621 2.5195695279 2.5396385929 2.6117265002 2.6487412589 2.6594796292 2.7025104241 2.7559643377 2.9381398393 3.0166660615 3.4006033770 3.4391997102 3.9408702416 3.9645384828 4.0951008170 4.1988182367 4.2640148583 4.3098082152 4.4582488552 4.5312137078 16.8191222790 END DIPOLE -0.74570150 -2.6352661 1.3905794 PROP VALUE DIPOLE_VEC 3 BEGIN -0.7457015018 -2.6352661437 1.3905793760 END PROP VALUE DIPOLE_MAG = 3.071548368 PROP VALUE Q_MINUS_MUL = -0.7824323147 PROP VALUE Q_PLUS_MUL = 0.4186027585 MULLIKEN -0.24515231 -0.78243231 -0.75470574 0.41860276 0.36832391 0.36604003 0.36017420 0.19484015 -0.14163959 0.15239278 0.14495605 -0.13829653 0.19799310 0.053142290 0.013489438 0.021765286 0.0095143579 0.035323930 0.013957862 -0.0037585166 0.020046248 0.41416406 -0.54560745 -0.46342731 0.14336345 0.15259182 0.16331734 -0.46591349 0.14768260 0.13804555 0.15380815 -0.13805181 -0.0045502858 PROP VALUE:BYATOM MULCHARGES 33 BEGIN -0.2451523093 -0.7824323147 -0.7547057427 0.4186027585 0.3683239107 0.3660400289 0.3601742011 0.1948401506 -0.1416395860 0.1523927834 0.1449560536 -0.1382965337 0.1979930954 0.053142289783 0.013489438347 0.021765286465 0.009514357879 0.035323930175 0.013957862229 -0.003758516556 0.020046248047 0.4141640638 -0.5456074478 -0.4634273091 0.1433634507 0.1525918219 0.1633173414 -0.4659134856 0.1476825999 0.1380455525 0.1538081470 -0.1380518144 -0.004550285849 END PROP VALUE Q_MINUS_NAO = -0.8826130890 PROP VALUE Q_PLUS_NAO = 0.4541972854 NPA 0.049059720 -0.88261309 -0.86164256 0.45419729 0.41420300 0.41925449 0.41078673 0.25105604 -0.27172451 0.23085940 0.22239078 -0.26531171 0.24661747 0.25378017 -0.017545227 -0.0040993656 -0.011723736 0.24083192 -0.017564265 -0.020857081 -0.0078772470 0.47383509 -0.70486443 -0.72543566 0.23336027 0.23404721 0.23802892 -0.72417783 0.23618715 0.22284765 0.23439652 -0.26305188 -0.28725127 PROP VALUE:BYATOM NATCHARGES 33 BEGIN 0.049059719918 -0.8826130890 -0.8616425562 0.4541972854 0.4142029960 0.4192544879 0.4107867320 0.2510560433 -0.2717245114 0.2308594050 0.2223907785 -0.2653117140 0.2466174678 0.2537801705 -0.017545227137 -0.004099365569 -0.011723736348 0.2408319247 -0.017564264835 -0.020857080543 -0.007877246983 0.4738350945 -0.7048644260 -0.7254356626 0.2333602702 0.2340472101 0.2380289205 -0.7241778347 0.2361871544 0.2228476508 0.2343965187 -0.2630518790 -0.2872512654 END PROP VALUE:ATOMPAIR MULL_BONDORDER 52 3 BEGIN 1 2 0.3832251345 1 3 0.3340383049 1 14 0.7579965270 1 15 0.040247290166 1 16 0.029200699453 1 17 0.035164638338 1 18 0.7478954392 1 19 0.040462814736 1 20 0.037756294708 1 21 0.032440372843 1 22 0.084736099171 1 23 0.074525371377 1 32 0.5369221658 1 33 0.8454981609 2 4 0.6907985151 2 7 0.8169462632 2 9 0.9400692817 2 18 0.036913445512 3 5 0.8063108942 3 6 0.8169692988 3 12 0.9257945707 3 14 0.031023690757 4 23 0.1167510884 8 9 0.9115039504 8 23 0.036351326404 9 10 0.9349664607 9 12 1.0035943898 11 12 0.9293809720 12 13 0.9201564264 14 15 0.8893693285 14 16 0.9106442256 14 17 0.9067691758 14 18 0.069596887257 14 32 0.030092958426 14 33 0.032633573838 18 19 0.8900214788 18 20 0.9037176980 18 21 0.9075526583 18 32 0.040583206317 18 33 0.026621434255 22 23 1.5621521823 22 24 0.9672081506 22 28 0.9604677754 22 32 0.2412439536 23 32 0.042187734253 24 25 0.9308304083 24 26 0.9349153927 24 27 0.9388572349 28 29 0.9302751218 28 30 0.9431977073 28 31 0.9348837119 32 33 0.043231999467 END PROP VALUE MULL_ATOMCLASS 37 BEGIN 22.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 5.0000000000 2.0000000000 1.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000000 END PROP VALUE MULL_BONDCLASS_C_H 18 BEGIN 10.0000000000 10.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 13.6987555812 15.0359043243 9.6994348521 9.5502113399 8.7246434396 14.8884587927 8.0830094407 7.5167169050 6.9973649368 8.6562088411 7.7868401489 7.0410545370 END PROP VALUE MULL_BONDCLASS_N_H 18 BEGIN 4.0000000000 4.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 4.0882780427 4.1786843971 3.9137955745 3.1310249714 2.4621798788 5.1359234316 1.9443715447 1.5412997214 1.2259473117 3.8296115904 3.7473963452 3.6670995671 END PROP VALUE MULL_BONDCLASS_C_C 18 BEGIN 3.0000000000 3.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5823800328 6.9994281120 1.9640521261 2.9312703159 2.8651916535 3.0714814401 2.8016670173 2.7406030104 2.6819097003 1.2858383344 0.8418240570 0.5511348833 END PROP VALUE MULL_BONDCLASS_C_N 18 BEGIN 2.0000000000 2.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9677937567 4.4039017400 1.3478031181 1.8658638525 1.7408258416 2.1439046190 1.6242621068 1.5155920082 1.4142751045 0.9082870039 0.6120965419 0.4124933334 END PROP VALUE MULL_BONDCLASS_C_O 18 BEGIN 1.0000000000 0.0000000 0.0000000 0.0000000 1.0000000000 0.0000000 1.2542290363 1.5730904755 0.7973025429 1.5621521823 2.4403194405 0.6401424979 3.8121503395 5.9551589719 9.3028645837 0.6356913449 0.5068383258 0.4041034860 END PROP VALUE MULL_BONDCLASS_P_H 18 BEGIN 6.0000000000 6.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 8.5448146662 12.1690002916 4.2130897490 5.4080745650 4.8749767843 6.6573055253 4.3948159281 3.9622956419 3.5726535184 2.9583600500 2.0773142769 1.4586605644 END PROP STRING:TAGGED MULL_WHATOMTYPES 7 2 BEGIN "C2" "1" "C3" "4" "H" "22" "N3" "2" "O" "1" "P" "2" "Ru" "1" END PROP STRING:TAGGED MULL_WHBONDTYPES 9 2 BEGIN "C2_C3_s" "2" "C2_O_a" "1" "C3_C3_s" "1" "C3_H_s" "10" "C3_N3_s" "2" "H_N3_s" "4" "H_P_s" "6" "H_Ru_s" "1" "P_Ru_s" "2" END PROP VALUE:ATOMPAIR LOW_BONDORDER 59 3 BEGIN 1 2 0.6685458818 1 3 0.6376578841 1 9 0.056360744210 1 12 0.064299389745 1 14 1.2275230830 1 15 0.062469274777 1 16 0.054422677549 1 17 0.064388560064 1 18 1.2385742959 1 19 0.062407440298 1 20 0.065245390848 1 21 0.058533573003 1 22 0.1275106054 1 23 0.1014960303 1 24 0.030462703015 1 28 0.031300446034 1 32 0.6141099539 1 33 0.8281899911 2 4 0.7853090421 2 7 0.8652112178 2 9 1.0889551869 2 12 0.043644533870 2 18 0.067373024589 2 23 0.036722090038 3 5 0.8602337173 3 6 0.8634841793 3 9 0.042473784058 3 12 1.0868473569 3 14 0.061694724931 4 23 0.085858337677 8 9 0.8930411206 9 10 0.9111486174 9 12 1.0797179765 11 12 0.9104163938 12 13 0.8976664111 14 15 0.9090088704 14 16 0.9228417799 14 17 0.9156724544 14 18 0.045771856175 14 33 0.026525022768 18 19 0.9105361047 18 20 0.9166331609 18 21 0.9182966083 18 33 0.025158781440 22 23 1.8729327328 22 24 1.0569859922 22 28 1.0516093648 22 32 0.2183766243 23 24 0.085599692731 23 28 0.084661776312 23 32 0.045342655082 24 25 0.9263354780 24 26 0.9324684846 24 27 0.9291761836 24 28 0.049182684607 28 29 0.9263572654 28 30 0.9342126741 28 31 0.9334954761 32 33 0.041111031405 END PROP VALUE LOW_ATOMCLASS 37 BEGIN 22.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 5.0000000000 2.0000000000 1.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000000 END PROP VALUE LOW_BONDCLASS_C_H 18 BEGIN 10.0000000000 10.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 13.6987555812 15.0359043243 9.6994348521 9.4126947290 8.5033337720 15.4582544749 7.7886390986 7.1590847590 6.5871158651 8.6562088411 7.7868401489 7.0410545370 END PROP VALUE LOW_BONDCLASS_N_H 18 BEGIN 4.0000000000 4.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 4.0882780427 4.1786843971 3.9137955745 3.3742381565 2.8509077192 4.7497447684 2.4123897965 2.0442489877 1.7346320339 3.8296115904 3.7473963452 3.6670995671 END PROP VALUE LOW_BONDCLASS_C_C 18 BEGIN 3.0000000000 3.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5823800328 6.9994281120 1.9640521261 3.1883133334 3.3888925524 2.8231775556 3.6025667806 3.8302231671 4.0728110731 1.2858383344 0.8418240570 0.5511348833 END PROP VALUE LOW_BONDCLASS_C_N 18 BEGIN 2.0000000000 2.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9677937567 4.4039017400 1.3478031181 2.1758025438 2.3670605763 1.8384038411 2.5751330450 2.8014984025 3.0477651165 0.9082870039 0.6120965419 0.4124933334 END PROP VALUE LOW_BONDCLASS_C_O 18 BEGIN 1.0000000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 1.2542290363 1.5730904755 0.7973025429 1.8729327328 3.5078770217 0.5339220050 6.5700176967 12.3052011995 23.0468141106 0.6356913449 0.5068383258 0.4041034860 END PROP VALUE LOW_BONDCLASS_P_H 18 BEGIN 6.0000000000 6.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 8.5448146662 12.1690002916 4.2130897490 5.4929889785 5.0289511312 6.5539780410 4.6042332313 4.2154935364 3.8596751534 2.9583600500 2.0773142769 1.4586605644 END PROP STRING:TAGGED LOW_WHATOMTYPES 7 2 BEGIN "C2" "1" "C3" "4" "H" "22" "N3" "2" "O" "1" "P" "2" "Ru" "1" END PROP STRING:TAGGED LOW_WHBONDTYPES 10 2 BEGIN "C2_C3_s" "2" "C2_O_d" "1" "C3_C3_s" "1" "C3_H_s" "10" "C3_N3_s" "2" "H_N3_s" "4" "H_P_s" "6" "H_Ru_s" "2" "N3_Ru_s" "2" "P_Ru_s" "2" END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE:BYATOM EPN_AU 33 BEGIN -13.4453156695 -18.3304812371 -18.3051781638 -1.0493248218 -1.0231164143 -1.0206550475 -1.0414342316 -1.1135473164 -14.7008721800 -1.1055394160 -1.1009693068 -14.6927613698 -1.1053221001 -54.1202190611 -1.1027484228 -1.0983158471 -1.0952830278 -54.1195321153 -1.1030273512 -1.0942008031 -1.0987093416 -14.6802916616 -22.3844937128 -14.7686431716 -1.1336841852 -1.1403313228 -1.1409122709 -14.7617864738 -1.1286122223 -1.1317925159 -1.1342805345 -1.2000360422 -1.2024845049 END PROP VALUE EPN_O = -22.38449371 PROP VALUE EPN_N = -18.33048124 PROP VALUE Q1_POINTS = 132.0000000 PROP VALUE Q1_COORDS 132 3 BEGIN -1.3000543000 -0.2950077000 -0.1801511000 -1.5000543000 -0.2950077000 -0.1801511000 -1.4000543000 -0.1950077000 -0.1801511000 -1.4000543000 -0.3950077000 -0.1801511000 -1.4000543000 -0.2950077000 -0.080151100000 -1.4000543000 -0.2950077000 -0.2801511000 -1.4577893259 -0.3527427259 -0.2378861259 -1.3423192741 -0.2372726741 -0.2378861259 -1.3423192741 -0.3527427259 -0.1224160741 -1.4577893259 -0.2372726741 -0.1224160741 1.4213683000 -1.9851410000 -2.7967714000 1.2213683000 -1.9851410000 -2.7967714000 1.3213683000 -1.8851410000 -2.7967714000 1.3213683000 -2.0851410000 -2.7967714000 1.3213683000 -1.9851410000 -2.6967714000 1.3213683000 -1.9851410000 -2.8967714000 1.2636332741 -2.0428760259 -2.8545064259 1.3791033259 -1.9274059741 -2.8545064259 1.3791033259 -2.0428760259 -2.7390363741 1.2636332741 -1.9274059741 -2.7390363741 -0.2475511000 -3.7387316000 1.9052725000 -0.4475511000 -3.7387316000 1.9052725000 -0.3475511000 -3.6387316000 1.9052725000 -0.3475511000 -3.8387316000 1.9052725000 -0.3475511000 -3.7387316000 2.0052725000 -0.3475511000 -3.7387316000 1.8052725000 -0.4052861259 -3.7964666259 1.8475374741 -0.2898160741 -3.6809965741 1.8475374741 -0.2898160741 -3.7964666259 1.9630075259 -0.4052861259 -3.6809965741 1.9630075259 2.7932649000 -0.7071977000 -2.9214832000 1.0677224000 -3.3302407000 3.1465551000 -1.8238539000 -4.4395409000 2.9206889000 0.5511576000 -2.2876982000 -4.5317334000 4.0930689000 -3.7775810000 -0.6953984000 2.5021684000 -4.3484206000 -1.7383393000 2.3021684000 -4.3484206000 -1.7383393000 2.4021684000 -4.2484206000 -1.7383393000 2.4021684000 -4.4484206000 -1.7383393000 2.4021684000 -4.3484206000 -1.6383393000 2.4021684000 -4.3484206000 -1.8383393000 2.3444333741 -4.4061556259 -1.7960743259 2.4599034259 -4.2906855741 -1.7960743259 2.4599034259 -4.4061556259 -1.6806042741 2.3444333741 -4.2906855741 -1.6806042741 2.9915422000 -5.6646894000 -3.2287227000 1.4008738000 -7.2798965000 0.9347406000 0.6218807000 -5.6285931000 0.027606300000 0.4218807000 -5.6285931000 0.027606300000 0.5218807000 -5.5285931000 0.027606300000 0.5218807000 -5.7285931000 0.027606300000 0.5218807000 -5.6285931000 0.1276063000 0.5218807000 -5.6285931000 -0.072393700000 0.4641456741 -5.6863281259 -0.030128725883 0.5796157259 -5.5708580741 -0.030128725883 0.5796157259 -5.6863281259 0.085341325883 0.4641456741 -5.5708580741 0.085341325883 -1.1497771000 -6.2543814000 -1.0121771000 -2.3384996000 2.8603928000 -2.8926155000 -2.5384996000 2.8603928000 -2.8926155000 -2.4384996000 2.9603928000 -2.8926155000 -2.4384996000 2.7603928000 -2.8926155000 -2.4384996000 2.8603928000 -2.7926155000 -2.4384996000 2.8603928000 -2.9926155000 -2.4962346259 2.8026577741 -2.9503505259 -2.3807645741 2.9181278259 -2.9503505259 -2.3807645741 2.8026577741 -2.8348804741 -2.4962346259 2.9181278259 -2.8348804741 -1.5148617000 5.3861422000 -2.7407429000 -5.0046706000 3.5447181000 -3.2873866000 -1.8352888000 2.5240269000 -5.4932601000 -4.0509348000 1.0552230000 2.8218902000 -4.2509348000 1.0552230000 2.8218902000 -4.1509348000 1.1552230000 2.8218902000 -4.1509348000 0.9552230000 2.8218902000 -4.1509348000 1.0552230000 2.9218902000 -4.1509348000 1.0552230000 2.7218902000 -4.2086698259 0.9974879741 2.7641551741 -4.0931997741 1.1129580259 2.7641551741 -4.0931997741 0.9974879741 2.8796252259 -4.2086698259 1.1129580259 2.8796252259 -3.6540060000 3.0483080000 4.5653280000 -4.9409376000 -0.7102134000 4.6998053000 -6.6294091000 1.8875570000 2.1981816000 4.5662378000 1.9814511000 0.7180479000 4.3662378000 1.9814511000 0.7180479000 4.4662378000 2.0814511000 0.7180479000 4.4662378000 1.8814511000 0.7180479000 4.4662378000 1.9814511000 0.8180479000 4.4662378000 1.9814511000 0.6180479000 4.4085027741 1.9237160741 0.6603128741 4.5239728259 2.0391861259 0.6603128741 4.5239728259 1.9237160741 0.7757829259 4.4085027741 2.0391861259 0.7757829259 5.4337350000 0.7351397000 -1.1017773000 5.2337350000 0.7351397000 -1.1017773000 5.3337350000 0.8351397000 -1.1017773000 5.3337350000 0.6351397000 -1.1017773000 5.3337350000 0.7351397000 -1.0017773000 5.3337350000 0.7351397000 -1.2017773000 5.2759999741 0.6774046741 -1.1595123259 5.3914700259 0.7928747259 -1.1595123259 5.3914700259 0.6774046741 -1.0440422741 5.2759999741 0.7928747259 -1.0440422741 4.1097511000 4.8123670000 0.3883180000 3.9097511000 4.8123670000 0.3883180000 4.0097511000 4.9123670000 0.3883180000 4.0097511000 4.7123670000 0.3883180000 4.0097511000 4.8123670000 0.4883180000 4.0097511000 4.8123670000 0.2883180000 3.9520160741 4.7546319741 0.3305829741 4.0674861259 4.8701020259 0.3305829741 4.0674861259 4.7546319741 0.4460530259 3.9520160741 4.8701020259 0.4460530259 5.8469681000 5.7815632000 0.5004828000 2.7645330000 5.5890660000 1.8428936000 3.2126039000 5.1890846000 -1.4784393000 5.2360652000 1.1560132000 3.4090175000 5.0360652000 1.1560132000 3.4090175000 5.1360652000 1.2560132000 3.4090175000 5.1360652000 1.0560132000 3.4090175000 5.1360652000 1.1560132000 3.5090175000 5.1360652000 1.1560132000 3.3090175000 5.0783301741 1.0982781741 3.3512824741 5.1938002259 1.2137482259 3.3512824741 5.1938002259 1.0982781741 3.4667525259 5.0783301741 1.2137482259 3.4667525259 7.0862218000 1.7570690000 3.8104431000 5.0865833000 -0.9060430000 3.5596730000 3.8876706000 1.9895457000 4.8288226000 1.2815485000 1.2521909000 1.0727153000 -3.7702666000 -1.9966005000 -1.4766494000 END PROP VALUE Q1_CHARGES 132 BEGIN -5.1925072921 -13.4654620277 11.2530470586 15.7466618586 -1.1576164717 -6.4446901797 2.1608790001 1.2458646652 -2.7604884227 -0.4530501966 0.4171513928 -0.1554840835 2.1484341548 2.6741751475 -3.1955764074 -2.1452081848 -1.0958785878 0.4799519762 0.3674346436 -0.3039036243 -2.1762135545 -1.8401824220 -3.3077110358 -2.0821845459 3.4139011692 5.5720144314 -0.8192025761 -0.7953876619 1.8202682780 -0.4985692086 0.3211340041 0.3209319016 0.3255400246 0.3062080144 0.098852163920 -4.8212758385 -0.8407916737 3.0137580081 1.3331918183 1.7057912179 -0.1740423374 -0.4121337234 -0.7948101527 -0.4991572225 1.8036910201 0.1413661442 0.1446148600 2.3069618275 2.7036591746 1.7431749314 2.7710690292 -5.0735091947 -4.6460927838 -1.3319945650 -0.5276419446 0.043952695951 1.5154443821 0.1651667414 10.9318629231 14.3621220916 -8.9609450318 1.5248383044 -9.4841545085 -8.8644415734 -6.4346969099 5.4317799594 -2.9361094238 4.3945931073 0.025357442264 0.004234601315 0.051875725635 -22.9841638363 -17.7685773725 18.3243744781 9.6824344973 -2.1831655944 14.7000077377 -5.8859908361 -9.5719742335 13.3044804457 2.2695325076 0.010835855218 0.015850083973 0.048115634183 -1.9863996103 0.5858520681 1.8178303656 0.3386887122 2.7406038749 -2.7273455489 -1.0233693019 -0.3106675855 -0.9234052380 2.8176247353 0.5380973763 -1.0233220952 2.2113404268 7.4364162775 -1.4716991100 -8.0316538540 0.6464951819 5.1661166732 -5.7448012413 -0.3166643719 1.0433048099 1.7183725545 -0.040115288991 -1.2175557736 -1.9562899100 -0.1518821243 -1.8297099167 0.4362714310 0.7644662585 0.1660972449 0.1829287280 0.1906211309 0.2282941736 0.1526431348 -1.0712433677 1.5920418299 0.5828949806 -1.0434767233 -0.8928937620 0.3668911067 -1.1662056981 0.9400434739 -0.4008560433 0.1792430149 0.1764795834 0.1810308634 -0.5804287518 -0.3523065847 END PROP VALUE Q1_RMS = 3.709099742 PROP VALUE Q1_PRMS = 3.550443347 PROP VALUE:BYATOM Q1_ATOMIC_MM 33 10 BEGIN 0.9326379920 1.6296236863 -0.9376760004 0.3722679722 -0.7626904416 1.0793457118 -0.3166552703 0.089030654114 -0.018725547418 0.043336076474 -0.8089035729 0.4752395545 -0.0008976329 -0.1672409837 0.014006398485 0.1980153181 -0.2120217166 -0.009137458906 -0.012163762405 -0.030220299134 -0.7132671262 0.2583266629 -0.6481823281 -0.1176246417 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0.3930336014 0.2047698497 0.1847437667 -0.3895136164 -0.045979730722 -0.030605931676 0.008971796798 0.1651667414 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.035151061672 -0.2062366250 0.1518989380 0.2036568339 1.0270724073 -0.2934067458 -0.7336656615 -0.033101323940 -0.2581668524 -0.060997845544 0.025357442264 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.004234601315 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.051875725635 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1130422064 -0.2471854620 0.036291906739 0.2625573183 -1.6410680848 1.1330015180 0.5080665668 -0.4173231870 0.1979695260 -0.098830093944 0.010835855218 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.015850083973 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.048115634183 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3294124715 -1.0980238903 1.0293689665 1.8632519605 -0.066849120023 0.076658950626 -0.009809830603 -0.043414127256 -0.059894522399 0.040725460636 -0.5896747366 0.2635079482 0.1317085026 -0.075108382679 -0.014992730972 0.3938173278 -0.3788245968 0.1596845631 -0.1337791042 0.012217865478 -1.0670407147 0.2487117354 0.5439058965 -0.1175735012 0.1195434109 -0.042615187650 -0.076928223243 -0.031253564178 -0.022426327236 -0.038520258701 0.1829287280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1906211309 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2282941736 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.9401610684 0.2828305991 -0.1652263371 0.1581222528 -0.027915257067 0.096891945051 -0.068976687984 -0.018000397177 0.038649979181 0.002584700999 0.1792430149 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1764795834 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1810308634 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5804287518 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3523065847 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 END CHELP 0.72977401 -0.33287240 -0.37921566 0.22407885 0.23398339 0.22600736 0.18784460 0.059697136 0.055304152 0.035002423 0.040451826 -0.041137032 0.068999358 -0.18158318 0.063176380 0.057650932 0.040138466 -0.30394530 0.070169864 0.059731875 0.085619719 1.0788575 -0.68208538 -0.88577966 0.20561055 0.20198805 0.19727974 -0.86180853 0.19933077 0.19566503 0.19577179 -0.44832503 -0.39538158 PROP VALUE:BYATOM ESPCHARGES 33 BEGIN 0.7297740116 -0.3328724007 -0.3792156578 0.2240788518 0.2339833944 0.2260073606 0.1878445993 0.059697136000 0.055304151851 0.035002422841 0.040451826492 -0.041137031790 0.068999357855 -0.1815831789 0.063176380497 0.057650932070 0.040138466139 -0.3039453004 0.070169864165 0.059731874541 0.085619719314 1.0788574667 -0.6820853759 -0.8857796628 0.2056105545 0.2019880512 0.1972797389 -0.8618085321 0.1993307738 0.1956650303 0.1957717858 -0.4483250264 -0.3953815837 END PROP VALUE CHELP_RMS = 4.216399970 PROP VALUE CHELP_PRMS = 4.216399970 PROP VALUE:VIBS IR_INTENS 93 BEGIN 759.5664494402 2.1090481936 1.3337753751 0.9426216617 7.2061253581 2.5526625513 2.1829361852 15.0110021817 2.6082472869 1.4740154757 9.6019988014 1.1567686246 2.6460708583 18.2953301340 13.0782358588 1.6018329468 119.4831157980 104.6334052121 19.9066300522 15.7564497343 1.5311921777 43.9197809972 10.3123904234 8.0893194180 8.1522834892 5.5781710134 16.5113631832 6.7754985726 21.2915233006 6.1428818568 108.6065307864 25.0281098373 49.4802456924 11.9018768721 15.7130709001 12.8631758116 4.1470015839 2.3539250167 4.5117188235 13.3309144637 33.9519022466 11.2931558770 492.4665369928 106.2218890926 11.5788509311 155.7650012891 119.6572355463 7.9292474362 110.7134152628 24.8422551179 52.9483951135 3.5606771612 20.2021790857 33.9222920916 51.8831132490 4.2361555027 1.0188971606 16.1995877027 727.5465466417 180.2838576343 56.0416070972 111.2705960258 70.7089923172 3.7384291740 23.2767603561 51.4166841657 5.3021553519 29.6327004058 2.3328502297 416.8824806947 27.3088326704 21.5307485369 12.0367644171 97.9420209629 106.6969373500 182.3869873157 140.1863806651 132.9932134340 243.2053081037 12.8094973285 68.4089406885 55.1334593251 71.5081671116 25.9262566130 24.4683775755 2.9529783839 9.9258285621 22.9446036052 23.5891160946 113.4049776103 2.9136848576 14.1290384529 10.5277567570 END PROP VALUE THERMO_INFO = 11298.14999 PROP VALUE THERMO_TEMP = 298.1499939 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 171.1205166366 145.2823004517 0.8887220600 0.8887220600 7.8406182954 0.042883958302 0.032210819227 0.045813358348 2.9807884560 2.9807884560 END PROP VALUE ZEROPOINT = 171.1205166 PROP VALUE G_THERMO = 145.2823005 PROP VALUE H_TRAN = 0.8887220600 PROP VALUE H_ROT = 0.8887220600 PROP VALUE H_VIB = 7.840618295 PROP VALUE H_TOT = 181.3310604 PROP VALUE S_TRAN = 0.04288395830 PROP VALUE S_ROT = 0.03221081923 PROP VALUE S_VIB = 0.04581335835 PROP VALUE S_TOT = 0.1209081359 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 2.980788456 PROP VALUE C_VIB = 41.59410709 PROP VALUE C_TOT = 47.55568401 PROP VALUE VIBS_CLAMP = 29.00000000 PROP VALUE G_THERMO_0 = 145.2823005 PROP VALUE H_TRAN_0 = 0.8887220600 PROP VALUE H_ROT_0 = 0.8887220600 PROP VALUE H_VIB_0 = 7.840618295 PROP VALUE H_TOT_0 = 181.3310604 PROP VALUE S_TRAN_0 = 0.04288395830 PROP VALUE S_ROT_0 = 0.03221081923 PROP VALUE S_VIB_0 = 0.04581335835 PROP VALUE S_TOT_0 = 0.1209081359 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 2.980788456 PROP VALUE C_VIB_0 = 41.59410709 PROP VALUE C_TOT_0 = 47.55568401 PROP VALUE VIBS_CLAMP_0 = 29.00000000 PROP VALUE MIN_VIBRATIONS = 0.000000000 PROP VALUE FREQ_SCALE = 1.000000000 PROP VALUE FREQ_CLAMP_HVIB = 0.5000000000 PROP VALUE FREQ_QUALITY = 1.000000000 PROP VALUE:VIBS FREQ_MODES 93 99 BEGIN 0.025250442699 0.005537375913 0.001444746858 0.011459477172 0.012142842270 0.009393348150 0.010817975098 0.008772379031 0.001653213092 0.038686687674 0.023536117387 0.1099769950 0.021367204790 0.007572504501 -0.007741525307 0.020146646710 0.010136817444 0.016734511438 0.080900078438 0.047185715293 -0.027969416825 0.009083020267 -0.003335583548 -0.013799683824 0.00053549051 -0.001189647735 -0.002947170120 -0.012893843606 0.003470609405 -0.011268922362 0.002030464895 0.004412989850 0.007959017712 0.004085828624 0.00070792222 0.00091137954 0.001871085556 -0.006061807986 0.007746969171 0.002487018955 0.005468970353 -0.005676616133 0.002901841265 -0.0007751601 0.001259485388 -0.003970373463 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BEGIN " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " END PROP VALUE:VIBS FREQ_VAL 93 BEGIN -289.9172232169 47.9684072258 62.4364095545 79.6103836942 105.5260800340 113.3523959380 129.8601977941 132.8698300885 145.2350437081 149.0928238259 159.5017303255 194.4295103551 209.6957970091 237.0016293750 240.5961745682 262.0973168016 290.7104251397 311.5772542132 356.8714671888 360.9345665925 374.6432651313 393.3222845190 444.4156469418 497.2625177415 524.3625506531 556.4353139419 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MOMENT_I 3 BEGIN 823.0219333448 1013.9992819 1226.7382383 END PROP VALUE TOTAL_MASS = 289.2614900 PROP VALUE TOTAL_WALL_TIME = 57.9758