Supporting Information
Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals
Arun K. Pal1 · Daniel Reta Mañeru2 · Iqbal A. Latif1 · Ibério de P.R. Moreira2·Francesc Illas2· Sambhu N. Datta1,*
1Department of Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai- 400076, India
2Department de Química Física & Institut de Química Teòrica I Computacional (IQTCUB), Universitat de Barcelona, C/ Martí i Franqués 1,08028 Barcelona, Spain
*Email:
Contents
- Log files of optimization ROHF/6-311G(d,p) Page: 2-32
- Tables of computed total energies and <S2> values with B3LYP, B3LYP-D3 and M062X/6-311+G(d,p) scheme. Page:33-36
- Reference 43 in fullPage: 37
- Reference 44 in fullPage: 37
- Fig. S1 Calculated J (B3LYP) versusχp, the factor of planarity: (a) Common ortho: J (cm–1) = –2.70+20.61χp (RMSD = 1.0742); (b) Ortho-para: J (cm–1) = –0.08+23.24χp (RMSD = 1.06); (c) Common-meta: J (cm–1) = –12.45+45.44χp (RMSD = 0.65). Page: 38
- Fig. S2 Plot of calculated J (B3LYP) for Type (c) species (common-meta substitution) versus σm: J (cm–1) = 4.068σm + 21.22 (RMSD = 0.322). Page: 38
1. Log files of optimization ROHF/6-311G(d,p)
Unsubstituted NN-diradical
1\1\GINC-COMPUTE-0-38\FOpt\ROHF\6-311G(d,p)\C20H28N4O4(3)\SNDUTTA\11-J
un-2012\0\\#p opt rohf/6-311g(d,p) geom=connectivity scf=(conver=5,max
cycle=800)\\Title Card Required\\0,3\C,-0.0001619841,3.2623123453,-0.0
011372355\C,1.2005548237,2.5795727757,-0.0178425666\C,1.205035769,1.18
56591565,-0.0341576317\C,0.0000785324,0.4940457273,-0.0006931255\C,-1.
2050782015,1.1854151512,0.0327489987\C,-1.2007724922,2.5793461682,0.01
59616154\H,-0.000283814,4.3366517088,-0.0013480395\H,2.1319414622,3.10
64440068,-0.0045799037\H,-2.1322389205,3.1060555262,0.0027352899\C,-2.
4833421628,0.4584799691,0.062292401\C,-3.9626027378,-1.3824978295,0.19
66348048\C,-4.7288117546,-0.0578980121,-0.0993789576\C,2.483427953,0.4
589369507,-0.0628936493\C,3.9630109972,-1.3816737352,-0.1976422928\C,4
.7286374968,-0.0574505482,0.1016897907\N,3.6017222917,0.8774279026,0.3
830134657\N,2.6679429011,-0.8169543384,-0.616366726\N,-2.6669056886,-0
.8183047706,0.6140667197\N,-3.6024385954,0.8774758828,-0.3812053841\O,
-1.7840200162,-1.4873577863,1.1783978615\O,-3.8615902441,2.0003558439,
-0.9320139976\O,3.859742465,1.9995443825,0.9359108512\O,1.7854466104,-
1.4856311577,-1.1817934267\C,-5.4675388485,0.5282484589,1.1102434226\H
,-5.7716173098,1.5373765267,0.8662716152\H,-6.3500657426,-0.0571252106
,1.3425205996\H,-4.8341456072,0.5667702477,1.9892973034\C,-5.664650412
9,-0.1010136925,-1.3023185635\H,-6.4420074609,-0.8399168226,-1.1313103
269\H,-6.1235228869,0.8677586913,-1.4322829616\H,-5.1438606682,-0.3451
857415,-2.2175942991\C,-4.5529701902,-2.2450129659,1.3076701309\H,-5.5
447628777,-2.5825862991,1.0242049678\H,-3.9296009173,-3.116600421,1.46
04056111\H,-4.6209977971,-1.7139108172,2.2468234594\C,-3.7100312262,-2
.2464083578,-1.0474095419\H,-3.0219842716,-3.0416873289,-0.7850093605\
H,-4.62989089,-2.6948458662,-1.4044381267\H,-3.2701656609,-1.672637924
8,-1.8548962888\C,5.6624039034,-0.102323786,1.3061748852\H,6.440337530
5,-0.8406363563,1.1352372496\H,6.1206742182,0.8663977004,1.4386198245\
H,5.1401200447,-0.3482821658,2.2201178122\C,5.46942533,0.5305703249,-1
.1057662423\H,5.7729480871,1.5393736906,-0.8597727826\H,6.3524335389,-
0.0543521543,-1.3373538308\H,4.8375784583,0.570308995,-1.9858800186\C,
3.7084530356,-2.247498064,1.0446673234\H,3.0209336719,-3.0424483725,0.
7799112962\H,4.6277700981,-2.6963747877,1.4025425495\H,3.267185324,-1.
6750060904,1.852296257\C,4.5552854176,-2.2424599989,-1.3089999038\H,5.
5464915648,-2.5806952803,-1.0242721328\H,3.9320283662,-3.1136804708,-1
.4643002644\H,4.6251352912,-1.7098271446,-2.2471523155\H,0.0002331966,
-0.5719838356,-0.0005122093\\Version=EM64L-G09RevA.02\State=3-A\HF=-12
90.9079153\RMSD=1.412e-06\RMSF=7.911e-06\Dipole=0.0004947,-2.1403457,-
0.0012474\Quadrupole=17.7749836,-8.318343,-9.4566405,0.0146328,-8.9733
296,-0.0156422\PG=C01 [X(C20H28N4O4)]\\@
Job cpu time: 0 days 0 hours 1 minutes 2.2 seconds.
File lengths (MBytes): RWF= 325 Int= 0 D2E= 0 Chk= 35 Scr= 1
Normal termination of Gaussian 09 at Mon Jun 11 13:01:08 2012.
1) Molecule a1:
1\1\GINC-COMPUTE-0-73\FOpt\ROHF\6-311G(d,p)\C21H28N4O6(3)\SNDUTTA\07-F
eb-2012\0\\# opt ROHF/6-311g(d,p) geom=connectivity scf=(conver=5,maxc
ycle=800)\\Optimization Triplet of the molecule\\0,3\C,-0.008435477,3.
1695404602,-0.0268926151\C,1.1876768061,2.4877562914,0.0440054417\C,1.
2067383771,1.1001530458,0.0331108953\C,0.0103826262,0.3833055213,-0.00
2820918\C,-1.1989050302,1.0795479829,-0.0565294379\C,-1.1938585671,2.4
68809451,-0.0889972807\H,-0.0174923685,4.243582031,-0.0344441216\H,2.1
157127968,3.0184682669,0.1197586362\H,-2.1274809088,2.9873700083,-0.17
46291563\C,0.0751113755,-1.1127233466,0.0423085982\O,0.8473934697,-1.7
181533336,0.6986570622\O,-0.8079271908,-1.6955982888,-0.7497977554\H,-
0.7035791829,-2.6320951417,-0.6649301733\C,-2.5366829003,0.4489036945,
-0.015001769\C,-4.2881762773,-1.0067468926,0.613680934\C,-4.8063170344
,0.1611599195,-0.285876898\C,2.5436447991,0.4689356267,0.002227267\C,4
.2881979719,-0.9970473126,-0.6116502418\C,4.7990591469,0.1443206483,0.
3281666255\N,3.5201297459,0.7906578927,0.7459845386\N,2.968969125,-0.4
412367627,-0.9688557004\N,-2.9500602497,-0.4813777589,0.9428100682\N,-
3.5283218038,0.7907183914,-0.7318560859\O,-2.1764961024,-1.0326346945,
1.7450879518\O,-3.5604767335,1.6635534214,-1.6602328972\O,3.5355201965
,1.6518196341,1.6863978199\O,2.2132017372,-0.9480936835,-1.8155005862\
C,-5.5619070107,1.2560682142,0.4776821722\H,-5.6977624078,2.101470127,
-0.1829261676\H,-6.5350577769,0.8990664925,0.7948311781\H,-5.013627543
9,1.5903931947,1.351267982\C,-5.613928191,-0.2602762004,-1.5088165754\
H,-6.5169857398,-0.7728591188,-1.1912631784\H,-5.8890552775,0.61939404
87,-2.0716230988\H,-5.0535333638,-0.9110316677,-2.1653519999\C,-5.0851
264365,-1.2540238679,1.8916978193\H,-6.0947420878,-1.5670548393,1.6454
899097\H,-4.614788715,-2.0459129704,2.4608677819\H,-5.1356373374,-0.37
60008728,2.5202005309\C,-4.1057728928,-2.3320041636,-0.1386061749\H,-3
.5845399619,-3.0293806498,0.5070439453\H,-5.0660993401,-2.7624948263,-
0.3976686928\H,-3.5256633642,-2.2046711696,-1.0433409604\C,5.554164334
1,-0.3188751164,1.5694145218\H,6.459113863,-0.8407211274,1.2729801136\
H,5.8236001921,0.5430068891,2.1620370952\H,4.9577618898,-0.9744470998,
2.1881608931\C,5.6018832515,1.2390368988,-0.3855408978\H,5.7328940108,
2.0670636093,0.2977537169\H,6.5775027334,0.8686043771,-0.6789759101\H,
5.0896690468,1.6038210319,-1.2689166595\C,4.0592080222,-2.3349051368,0
.1042202666\H,3.5569714057,-3.0116095837,-0.5767195817\H,5.0045179982,
-2.7800887817,0.3936001854\H,3.4341271546,-2.2239293552,0.979454178\C,
5.1195339469,-1.2274023639,-1.8707215767\H,6.1152761628,-1.564896525,-
1.6012723542\H,4.6533481908,-1.9975740898,-2.4720747583\H,5.2055798972
,-0.336270429,-2.4768479052\\Version=EM64L-G09RevA.02\State=3-A\HF=-14
78.561686\RMSD=6.732e-06\RMSF=4.272e-05\Dipole=-0.5358007,-1.2551541,-
0.2984989\Quadrupole=24.7219366,-1.7450741,-22.9768625,2.4724798,-14.5
203428,2.074405\PG=C01 [X(C21H28N4O6)]\\@
Job cpu time: 2 days 5 hours 21 minutes 3.5 seconds.
File lengths (MBytes): RWF= 418 Int= 0 D2E= 0 Chk= 40 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 7 20:06:14 2012.
2) Molecule b1:
1\1\GINC-COMPUTE-0-25\FOpt\ROHF\6-311G(d,p)\C21H28N4O6(3)\SNDUTTA\25-J
an-2012\0\\# opt ROHF/6-311g(d,p) geom=connectivity scf=(conver=5,maxc
ycle=800)\\Optimization of the triplet state of the molecule\\0,3\C,-1
.3718134679,-0.252855232,-0.7659217195\C,-1.4168630625,-0.190228396,0.
6150444281\C,-0.222248193,-0.085226184,1.3309030652\C,0.9835635576,-0.
0655834257,0.6485527425\C,1.0225904612,-0.1517339951,-0.7387171952\C,-
0.1696319516,-0.2499310152,-1.4465701864\H,-2.2945389224,-0.3184932895
,-1.3086873905\H,-0.1484569723,-0.3402515726,-2.5121278316\C,2.3088319
283,-0.1547732208,-1.4535961711\C,3.9736514561,-0.6446798041,-2.974388
6313\C,4.5109470155,0.4759450483,-2.0368242615\C,-0.1729629554,0.11604
7198,2.7886961813\C,-0.469216991,1.0385345125,4.8734868128\C,0.4034288
384,-0.2455894169,5.0425697065\N,0.7799793211,-0.4740822512,3.63179054
04\N,-0.8975424308,0.9168243324,3.4516969297\N,2.5322061717,-0.6797828
094,-2.592574941\N,3.5054435672,0.3955414374,-0.9569432095\O,1.7161808
442,-1.3072392054,-3.341756039\O,3.5491321695,1.1667641815,0.023431379
9\O,1.4823619847,-1.4464668857,3.2839387976\O,-1.8390078667,1.65258772
39,3.0076966091\C,4.4247317974,1.8824570376,-2.646695425\H,4.648339486
6,2.6123255853,-1.8784531936\H,5.1432206923,2.0001005401,-3.4491514286
\H,3.4355646461,2.0945205765,-3.0361112354\C,5.9107504283,0.246265668,
-1.4753025609\H,6.637936041,0.2352230238,-2.2809982456\H,6.1656325725,
1.0552752603,-0.8021070255\H,5.9841299732,-0.6826923522,-0.9272104451\
C,4.0990981484,-0.3648007761,-4.4680479442\H,5.1474745424,-0.259917855
,-4.7309278565\H,3.6800906993,-1.1917503727,-5.0218837339\H,3.57277024
96,0.5322047193,-4.7629308401\C,4.5184777674,-2.0447029029,-2.66330084
16\H,3.9242879694,-2.7692111149,-3.2038287757\H,5.5515796396,-2.131537
2818,-2.9802356868\H,4.4575676175,-2.2757226224,-1.6059730249\C,1.6506
291344,-0.0804878691,5.9053523215\H,1.3689398112,0.1508553256,6.927768
1244\H,2.2086600313,-1.0086535168,5.9112810369\H,2.3018998008,0.700574
9966,5.5384602024\C,-0.3916204031,-1.4723525877,5.5115684152\H,0.24349
98407,-2.347277038,5.4443011932\H,-0.7074577141,-1.3585817368,6.541985
6718\H,-1.2656920231,-1.6420254241,4.8942648917\C,0.3160440344,2.35337
81275,4.9589087143\H,-0.3220545231,3.1540834772,4.6094350985\H,0.60933
27085,2.5590105253,5.9822071202\H,1.2048525218,2.332899389,4.338712184
2\C,-1.6999731231,1.1160115978,5.7702251508\H,-1.3927551311,1.13615119
18,6.8115420769\H,-2.244605811,2.0217838633,5.5475270685\H,-2.36883982
08,0.2803799453,5.6192590732\C,-2.7822622227,-0.2878514371,1.227610139
1\O,-3.7581112207,0.1215523849,0.7067820108\O,-2.8080317919,-0.9862101
34,2.3545984506\H,-3.6901355884,-0.9455535348,2.6933839325\H,1.8914001
367,0.0271527821,1.2027459557\\Version=EM64L-G09RevA.02\State=3-A\HF=-
1478.5710802\RMSD=6.206e-06\RMSF=2.719e-05\Dipole=2.4988137,-0.127853,
1.3140929\Quadrupole=-3.2793627,-11.9360972,15.2154599,8.6546426,-18.0
616805,-5.7584788\PG=C01 [X(C21H28N4O6)]\\@
Job cpu time: 3 days 17 hours 34 minutes 51.0 seconds.
File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 09 at Wed Jan 25 10:53:38 2012.
3) Molecule c1:
1\1\GINC-COMPUTE-0-100\FOpt\ROHF\6-311G(d,p)\C21H28N4O6(3)\SNDUTTA\07-
Feb-2012\0\\# opt ROHF/6-311g(d,p) geom=connectivity scf=(conver=5,max
cycle=800)\\Optimization of the Triplet Molecule\\0,3\C,0.0051031685,2
.768133754,0.0259390846\C,-1.2021549724,2.0877526264,0.0560515345\C,-1
.2113141466,0.6979537054,0.0602009187\C,-0.0083540068,0.0030939562,0.0
051419407\C,1.2004760642,0.6860711683,-0.0420738737\C,1.2051463028,2.0
783906965,-0.0172623324\H,2.1358477444,2.6043853671,-0.0153484555\C,2.
4739641875,-0.0470319738,-0.0962182326\C,4.7184857516,-0.5729051299,0.
0320820328\C,3.9439608605,-1.8901525228,-0.2783091947\C,-2.4905578094,
-0.025608037,0.1024769119\C,-3.9775036777,-1.8533224628,0.2914136779\C
,-4.7355273736,-0.5359599587,-0.0587953083\N,-3.6018823225,0.384095426
1,-0.3654745145\N,-2.6802989523,-1.2815888406,0.6963301127\N,3.5981007
519,0.3616264094,0.3422500558\N,2.6444507101,-1.3150041364,-0.67037958
16\O,3.8625256134,1.474378971,0.9073203636\O,1.7461233213,-1.974279843
3,-1.2216851646\O,-3.8437164632,1.4862298014,-0.9565101971\O,-1.791679
6166,-1.9409638933,1.2629491228\C,3.703701962,-2.7753066317,0.95306692
8\H,3.0108897431,-3.5644089541,0.6848423926\H,4.6266995832,-3.23190222
72,1.2908961071\H,3.2750884091,-2.2151446895,1.776052045\C,4.517732608
7,-2.7341447648,-1.4120291721\H,5.5113425235,-3.0808002975,-1.14668990
94\H,3.8889985194,-3.6003645969,-1.5731919154\H,4.5768393036,-2.186014
9661,-2.3419302848\C,5.6669928567,-0.6391116848,1.2239355124\H,6.44111
53928,-1.3759001268,1.0310953171\H,6.1290769631,0.3264380785,1.3660713
193\H,5.1559089327,-0.8990168346,2.1403243402\C,5.4453477498,0.0322132
191,-1.1753819981\H,5.756735277,1.0355377266,-0.9172226097\H,6.3224754
205,-0.5526512333,-1.4281112433\H,4.802179722,0.0890069612,-2.04628419
47\C,-5.6618321228,-0.6169920372,-1.2670461281\H,-6.4462938202,-1.3429
671668,-1.0749270311\H,-6.1120188641,0.3498036522,-1.4363540644\H,-5.1
359414444,-0.8990418182,-2.16841377\C,-5.4796405675,0.0984604768,1.122
8352791\H,-5.7772840598,1.0992312267,0.8397860136\H,-6.3663588429,-0.4
74288391,1.3698568956\H,-4.8525484097,0.1668339224,2.0045351423\C,-3.7
224211466,-2.7640618152,-0.9181267502\H,-3.0419358932,-3.5538969214,-0
.6220189315\H,-4.6431559181,-3.2188490241,-1.2644447009\H,-3.273649461
1,-2.2234611826,-1.7434750028\C,-4.5789281618,-2.6705411068,1.43040513
21\H,-5.5698524184,-3.0156629116,1.1532444607\H,-3.9594698462,-3.53761
50107,1.6205970001\H,-4.6516194136,-2.1034451005,2.3478743151\C,-0.035
2790805,4.2565657201,0.0526719326\O,-1.0231375342,4.896040529,0.174880
7334\O,1.1615037482,4.8135695816,-0.0742260727\H,1.0556573455,5.752014
1617,-0.0331447093\H,-2.121698109,2.6351479022,0.0640167589\H,-0.01454
90818,-1.0634927477,-0.0014220377\\Version=EM64L-G09RevA.02\State=3-A\
HF=-1478.5795825\RMSD=1.848e-06\RMSF=1.623e-05\Dipole=0.5369905,-2.671
3338,-0.0506323\Quadrupole=17.4494875,-7.7271946,-9.7222929,6.7704423,
-9.2865114,-0.4491058\PG=C01 [X(C21H28N4O6)]\\@
Job cpu time: 1 days 7 hours 39 minutes 46.3 seconds.
File lengths (MBytes): RWF= 418 Int= 0 D2E= 0 Chk= 40 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 7 17:17:28 2012.
4) Molecule a2:
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C20H27F1N4O4(3)\SNDATTA\26-Mar
-2012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCY
CLE=900)\\Title Card Required\\0,3\C,-1.2444579319,1.1240438439,-0.180
8879621\C,-1.2494557244,2.506678049,-0.3035191355\C,-0.06521608,3.2104
751278,-0.3967827039\C,1.1391954353,2.5359780625,-0.3464581825\C,1.171
9566522,1.157711466,-0.1735258186\C,-0.0282006753,0.470460765,-0.10987
2358\H,-2.1890270367,3.0250286361,-0.3393888134\H,2.0664830929,3.06296
34044,-0.4514417254\H,-0.0794749069,4.2771027501,-0.5176485336\C,2.461
3751518,0.4586365966,-0.0799188724\C,4.5872910773,-0.2740653018,-0.545
0375393\C,4.206315752,-0.8026699247,0.8730230816\C,-2.5027886136,0.367
1610896,-0.1397732958\C,-4.2276721937,-1.0551892621,-0.6693082053\C,-4
.5174515194,-0.4604610183,0.7452977785\N,-3.5567986472,0.6609274273,0.
7384596527\N,-2.8289741493,-0.5880288964,-0.9090079427\N,3.4757801889,
0.6857585076,-0.8087479284\N,2.7501255922,-0.5499490402,0.8498936765\O
,-3.4354321111,1.4474585598,1.6993643513\O,2.0407950339,-0.7329717013,
1.8644484959\C,4.4832046679,-2.2831538384,1.1159552586\H,5.5501794022,
-2.47790605,1.0698838333\H,4.1330733219,-2.5555196716,2.1042421874\H,3
.9812283701,-2.9148316915,0.3966533854\C,4.8074413959,0.0280590974,2.0
157428913\H,4.3665449608,-0.2907315337,2.9520163046\H,5.8796213868,-0.
1163451595,2.0762145955\H,4.6093079715,1.0869442054,1.8928215527\C,4.4
942448006,-1.3271707785,-1.6568704615\H,4.5461884514,-0.8201946291,-2.
6112679593\H,5.317027074,-2.0298515115,-1.5876724171\H,3.5607880432,-1
.8762337525,-1.6145690858\C,5.9235013234,0.454234729,-0.6368915784\H,6
.7278520706,-0.2261215474,-0.3734389665\H,6.0721502886,0.7969427841,-1
.6501997133\H,5.9672558512,1.3164707233,0.0137982287\C,-4.1265995228,-
1.3973170419,1.8972693632\H,-4.1919032811,-0.850401069,2.8300932434\H,
-4.7979468033,-2.2463100671,1.9510184009\H,-3.1123332852,-1.7646992562
,1.7915604079\C,-5.937023607,0.0542311496,0.9607395009\H,-6.6451171388
,-0.7660020541,0.8978612815\H,-6.0141458462,0.4917321142,1.9484067514\
H,-6.2131879178,0.8086245854,0.2371292132\C,-4.273900452,-2.5763144495
,-0.762725229\H,-5.2724292477,-2.9266615189,-0.5186015763\H,-4.0330845
198,-2.8772724349,-1.7716648242\H,-3.5636748753,-3.0483986305,-0.09840
18307\C,-5.0669329478,-0.440175785,-1.7957503987\H,-4.639620953,-0.741
8746738,-2.7426164381\H,-6.0913743013,-0.7911132064,-1.744637564\H,-5.
0677197737,0.6431777834,-1.7530111921\F,-0.0148382958,-0.8337307675,0.
0238412462\O,3.5817978377,1.5254794038,-1.7613621415\O,-2.1650368303,-
1.0715678956,-1.8724668267\\Version=IA32L-G03RevC.02\State=3-A\HF=-138
9.7745907\RMSD=2.955e-06\RMSF=8.006e-05\Dipole=-0.4759549,-0.4961388,1
.2916806\PG=C01 [X(C20H27F1N4O4)]\\@
Job cpu time: 1 days 18 hours 45 minutes 2.4 seconds.
File lengths (MBytes): RWF= 370 Int= 0 D2E= 0 Chk= 39 Scr= 1
Normal termination of Gaussian 03 at Wed Mar 26 17:31:42 2012.
5) Molecule b2:
1\1\GINC-COMPUTE-0-79\FOpt\ROHF\6-311G(d,p)\C20H27F1N4O4(3)\SNDATTA\17
-Jan-2012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,M
AXCYCLE=900)\\Title Card Required\\0,3\C,-1.3165319518,1.0033101334,0.
0763974658\C,-1.3355758619,2.3932970672,0.1985344972\C,-0.1590896384,3
.1074552843,0.2690506568\C,1.0418063791,2.4343876302,0.2206532696\C,1.
097585118,1.0603390519,0.0806738434\C,-0.0904250774,0.3497402903,0.012
5510236\H,-2.265368647,2.9197665265,0.2491745998\H,-0.1575123449,4.175
8697943,0.3699305877\C,2.3842648379,0.3598769771,-0.0221504494\C,4.417
2871416,-0.381820403,-0.7894016034\C,4.1783729571,-1.0183476462,0.6172
505487\C,-2.5601391694,0.2253700482,-0.0100976286\C,-4.1116239546,-1.3
835260507,-0.5872005918\C,-4.7678770716,-0.4635207465,0.4833349707\N,-
3.8142132778,0.6647963019,0.4537938832\N,-2.6941389515,-0.927876472,-0
.5344891715\N,3.3019369143,0.6087103143,-0.8621319712\N,2.7353143124,-
0.7438636182,0.7675174644\O,-3.9626347302,1.6549670136,1.1988368777\O,
2.0934364581,-1.073166666,1.7856824368\C,4.4479657904,-2.5167643557,0.
7125381978\H,5.4990748201,-2.7196344849,0.5326971234\H,4.2030226839,-2
.8627304995,1.7091852415\H,3.85736611,-3.0835411884,0.0064346952\C,4.9
092690117,-0.2884464414,1.7533625052\H,4.556960842,-0.6755576218,2.701
7928965\H,5.9789526206,-0.4514859744,1.6938989346\H,4.7211184141,0.778
8879905,1.7328388974\C,4.1905039049,-1.3432584738,-1.9626377015\H,4.15
70024966,-0.7644787819,-2.8758079281\H,5.0004950056,-2.0607077217,-2.0
305372176\H,3.2544127841,-1.8814269343,-1.8676926817\C,5.747526323,0.3
421129784,-0.9646857311\H,6.5653076069,-0.3621792354,-0.8439176902\H,5
.7923524909,0.7650904503,-1.957476468\H,5.8711097987,1.1488280988,-0.2
557566739\C,-4.7433811338,-1.0530337108,1.9009011306\H,-5.051005047,-0
.2887912044,2.6040510994\H,-5.4281571022,-1.888665697,1.9836160312\H,-
3.7521637669,-1.3906683514,2.1810330769\C,-6.1758321351,0.0242512896,0
.156073687\H,-6.8597937178,-0.8172640971,0.1103949413\H,-6.516025416,0
.6932946481,0.9366473163\H,-6.2161418831,0.5565785779,-0.7840613865\C,
-4.1785879938,-2.8785686052,-0.2942925875\H,-5.2166320353,-3.194992979
6,-0.2527525333\H,-3.6789680964,-3.4186681593,-1.0847399276\H,-3.69626
72542,-3.1354027774,0.6384284444\C,-4.5814661038,-1.1177657402,-2.0232
638627\H,-3.9128846116,-1.6319455994,-2.7005621797\H,-5.5882232656,-1.
4914499197,-2.1723317426\H,-4.5627150978,-0.0611102342,-2.2646908261\O
,3.3025544359,1.4886376346,-1.7737020678\O,-1.7998316828,-1.6424170737
,-1.1021812134\H,-0.0701490923,-0.7124011726,-0.107993619\F,2.15333718
24,3.120858015,0.348969716\\Version=AM64L-G03RevC.02\State=3-A\HF=-138
9.7806474\RMSD=2.905e-06\RMSF=5.925e-05\Dipole=-1.0374304,-1.0886957,0
.8374704\PG=C01 [X(C20H27F1N4O4)]\\@
Job cpu time: 1 days 18 hours 17 minutes 45.4 seconds.
File lengths (MBytes): RWF= 375 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Tue Jan 17 07:18:47 2012.
6) Molecule c2:
(Enter /share/apps/g03/l9999.exe)
1\1\GINC-COMPUTE-0-74\FOpt\ROHF\6-311G(d,p)\C20H27F1N4O4(3)\SNDATTA\21
-Jan-2012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,M
AXCYCLE=900)\\Title Card Required\\0,3\C,-1.191230014,0.9826078519,-0.
1789324241\C,-1.1702749375,2.3565733178,-0.4008405778\C,0.0444311225,2
.9844642766,-0.5198869284\C,1.241180241,2.3179350571,-0.4221154083\C,1
.2141982733,0.9490075983,-0.174832402\C,0.0018522498,0.2787583837,-0.0
649600687\H,-2.0669912625,2.9347466506,-0.4810021146\C,2.481002648,0.2
08141058,-0.0688492272\C,4.631750258,-0.5241353251,-0.4539303528\C,4.0
854886362,-1.3014961935,0.7805741499\C,-2.4696200865,0.2609402963,-0.0
847695872\C,-4.1067132948,-1.3466762052,-0.3206290935\C,-4.687943028,-
0.2136466976,0.5753372882\N,-3.6871328786,0.8418697848,0.3150254291\N,
-2.6676479814,-0.9604885891,-0.3856892657\N,3.5792023278,0.5165041652,
-0.6334722523\N,2.6476453871,-0.9845054657,0.6559264203\O,-3.761184248
3,1.9559736633,0.8734776663\O,1.8239289199,-1.3825739091,1.5067677\C,4
.2987221217,-2.8119835772,0.7511517583\H,5.3598977325,-3.0394615125,0.
7730732253\H,3.8400023038,-3.2569564303,1.6254558704\H,3.8618106533,-3
.2689228875,-0.1256813188\C,4.5709856588,-0.7391057966,2.124283798\H,4
.0180875183,-1.2155346163,2.9244328449\H,5.6253622052,-0.941946801,2.2
69916204\H,4.4131728402,0.3311090985,2.1952654314\C,4.6392924402,-1.33
34175153,-1.7572242091\H,4.8118648259,-0.6521904309,-2.579688945\H,5.4
310486163,-2.0739108533,-1.7426558868\H,3.6940451396,-1.8365883437,-1.
9249652185\C,5.9865848331,0.1477309984,-0.2589359688\H,6.7398096606,-0
.6063908626,-0.0509992797\H,6.2565471258,0.6727501898,-1.1632100001\H,
5.9765410552,0.8648943817,0.5499251327\C,-4.6449617773,-0.5330001314,2
.0766666779\H,-4.8988426985,0.3610322312,2.6327714499\H,-5.3613211402,
-1.3062495054,2.3276869541\H,-3.6607283993,-0.8593521905,2.3926120824\
C,-6.0829577727,0.2730040443,0.1952194879\H,-6.8042231006,-0.528155159
4,0.3217512601\H,-6.3688267755,1.0900457222,0.8458841345\H,-6.12929191
52,0.6248999362,-0.8259781282\C,-4.2310887143,-2.75730887,0.2448517375
\H,-5.2804754811,-3.0083561538,0.367632561\H,-3.7814262944,-3.45768146
29,-0.4432396769\H,-3.7317237806,-2.8622809321,1.1978125099\C,-4.60742
89298,-1.325300441,-1.770597057\H,-3.984933164,-1.9890197499,-2.355467
1875\H,-5.6345389487,-1.6679051112,-1.8254939778\H,-4.5475877547,-0.33
32954677,-2.2035618717\O,3.8165300097,1.5080448728,-1.4002232998\O,-1.
8262031501,-1.8065700862,-0.8319473675\H,-0.0306207306,-0.77615083,0.0
880575409\H,2.1668659973,2.8375674549,-0.557024816\F,0.0597573302,4.29
24550295,-0.7455475832\\Version=AM64L-G03RevC.02\State=3-A\HF=-1389.78
39012\RMSD=2.490e-06\RMSF=6.936e-05\Dipole=-0.7379091,-1.570525,1.0091
602\PG=C01 [X(C20H27F1N4O4)]\\@
Job cpu time: 1 days 3 hours 52 minutes 51.8 seconds.
File lengths (MBytes): RWF= 375 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Sat Jan 21 19:20:54 2012.
7) Molecule a3:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C20H27Cl1N4O4(3)\SND\26-Apr-201
2\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=
900)\\Title Card Required\\0,3\C,-1.2045608554,-1.1822548059,0.0016105
018\C,-1.1921602255,-2.5674467371,0.0016384971\C,0.0000108302,-3.26281
28059,-0.0074474167\C,1.1918825533,-2.5668964894,-0.0151920117\C,1.203
6907293,-1.1817193378,-0.0129765995\C,-0.0005860946,-0.4956559041,-0.0
056124768\C,2.5053965108,-0.4824749865,-0.0152669215\C,4.4985006879,0.
4205326903,-0.7032675033\C,4.3530767806,0.7011418185,0.8295306673\C,-2
.5065542396,-0.4835969696,0.0109201616\C,-4.497895053,0.4152042444,0.7
077864817\C,-4.3533162152,0.7076998948,-0.8227163723\N,-3.2517899025,-
0.2214877891,-1.1431348961\N,-3.141367798,-0.1157779744,1.0426625207\N
,3.1443107881,-0.1127097763,-1.0436994481\N,3.2466479496,-0.2249315643
,1.1422509029\O,-2.7809111334,-0.3468243822,-2.292455683\O,2.771646756
4,-0.3536441419,2.2894858247\C,5.5789628845,0.367613304,1.6747188426\H
,6.4105754548,1.0073351177,1.3964789005\H,5.3521619464,0.5439951087,2.
7188702524\H,5.8824455944,-0.6646006559,1.5679202075\C,3.8784280539,2.
1243535386,1.1540429411\H,3.6446594348,2.1818745294,2.2102443651\H,4.6
532947748,2.8498698574,0.9349496129\H,2.9878305922,2.3890667348,0.5979
005498\C,5.4813498813,-0.7047840355,-1.0486961297\H,5.3734439616,-0.94
13720706,-2.0986565306\H,6.5023002381,-0.3921382341,-0.8615616732\H,5.
2834986842,-1.6032073505,-0.4748551342\C,4.7904212105,1.6412391772,-1.
5688688253\H,5.7455885017,2.0715505592,-1.283075644\H,4.8370928082,1.3
380687402,-2.6044847639\H,4.0239516701,2.3982587647,-1.4799699527\C,-3
.8715207435,2.130909968,-1.1364391487\H,-3.6286650708,2.1926204592,-2.
1903615389\H,-4.6459944256,2.8577914374,-0.9204710616\H,-2.9848276739,
2.3902509672,-0.5716229638\C,-5.5819649766,0.3872959942,-1.6689782832\
H,-6.411853066,1.0244506982,-1.3799304076\H,-5.3577261693,0.5774228524
,-2.7112754096\H,-5.8867094754,-0.6458204897,-1.5753429955\C,-4.793903
3573,1.6279377666,1.5831051718\H,-5.7503636756,2.0574850858,1.30049832
5\H,-4.8400024207,1.3161915571,2.6162110472\H,-4.02979876,2.3880721021
,1.500712569\C,-5.4757330371,-0.7169102197,1.0450091468\H,-5.342159905
3,-0.9841025071,2.0846592209\H,-6.4999756621,-0.3960264977,0.892979914
7\H,-5.2956274038,-1.5988738717,0.4406356785\O,2.8025362309,-0.2374991
751,-2.2588904385\O,-2.7949437176,-0.2425620881,2.2563226017\H,2.12637
64932,-3.0966796232,-0.0266679056\H,-2.1264133524,-3.0976407249,0.0142
290699\H,0.0002570691,-4.3366516806,-0.0075913239\Cl,-0.0009261448,1.2
391259136,-0.0029458083\\Version=IA64L-G03RevC.02\State=3-A\HF=-1749.8
072035\RMSD=3.070e-06\RMSF=1.149e-04\Dipole=0.0012795,0.2386155,0.0050
333\PG=C01 [X(C20H27Cl1N4O4)]\\@
Job cpu time: 0 days 8 hours 6 minutes 46.0 seconds.
File lengths (MBytes): RWF= 382 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Thu Apr 26 02:09:48 2012.
8) Molecule b3:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C20H27Cl1N4O4(3)\SND\26-Apr-201
2\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=
900)\\Title Card Required\\0,3\C,-1.3584251489,-0.9535127937,-0.243547
9113\C,-1.3655120393,-2.330212634,-0.4508447292\C,-0.1810341704,-3.034
4053749,-0.4975768757\C,1.0217262132,-2.3724111708,-0.3400215789\C,1.0
514266328,-1.0047173948,-0.11677947\C,-0.1431201381,-0.3029263221,-0.0
767942839\C,2.299533774,-0.2467100718,0.0830409551\C,4.0140028537,1.25
10973908,-0.1993807835\C,4.113009361,0.6840551829,1.2537306952\C,-2.60
71828955,-0.180635133,-0.1855130899\C,-4.2029571384,1.3745872597,0.410
3966691\C,-4.7563848554,0.5757824748,-0.8069268263\N,-3.8120015906,-0.
5606959349,-0.8026471795\N,-2.7866656912,0.9105196285,0.4460806243\N,2
.6833659902,0.7281177646,-0.6308040534\N,3.2031662167,-0.4722984913,1.
127635851\O,-3.8881662218,-1.4724098044,-1.6513787935\O,2.934521643,-1
.2203868634,2.0910135495\C,5.5026426617,0.2233690469,1.6825754509\H,6.
1843513171,1.0676583053,1.7124396228\H,5.4478768561,-0.2013669295,2.67
74178218\H,5.9066406464,-0.5284341829,1.0190833742\C,3.527794794,1.621
5290434,2.3195543987\H,3.4739443786,1.0896489118,3.2615477926\H,4.1558
907635,2.4942032955,2.4551708035\H,2.5278904863,1.952374987,2.06295915
78\C,5.0293924211,0.6536857836,-1.1813061612\H,4.735160125,0.930158782
6,-2.185121441\H,6.0230251059,1.041699518,-0.9874168164\H,5.0583093557
,-0.4280687693,-1.1212633967\C,4.0212048717,2.7715448492,-0.3109669711
\H,4.9607995269,3.159919955,0.0707060829\H,3.921465361,3.0519086995,-1
.3492516032\H,3.2062827437,3.226419366,0.2344601632\C,-4.5950200574,1.
3061737074,-2.1478541633\H,-4.8383266579,0.6216678505,-2.9511774136\H,
-5.2652055395,2.1554875923,-2.2081103459\H,-3.5802606763,1.6560510591,
-2.2984866036\C,-6.1902527359,0.0745289276,-0.6654999616\H,-6.87329897
34,0.9152512862,-0.5972934686\H,-6.4566217661,-0.5061036304,-1.5398711
166\H,-6.3209958694,-0.5514857667,0.2062448221\C,-4.2382662712,2.89234
94915,0.2667005997\H,-5.2669024608,3.22350577,0.1593316307\H,-3.815460
1878,3.3436738775,1.1520478127\H,-3.6683580231,3.2364069487,-0.5849559
016\C,-4.8072569443,0.9690479155,1.760827347\H,-4.206439864,1.40577376
8,2.5472305518\H,-5.8235828459,1.3355523839,1.8507164472\H,-4.81188791
46,-0.1067914597,1.8941678368\O,2.1246806793,1.2018269217,-1.670134595
1\O,-1.9494283312,1.5478314311,1.1667620408\H,-2.287840954,-2.85557173
6,-0.5881259822\H,-0.1855068544,-4.0933504944,-0.6672786203\H,-0.12678
27454,0.7530214866,0.0878678789\Cl,2.4897641709,-3.2892309525,-0.47693
3721\\Version=IA64L-G03RevC.02\State=3-A\HF=-1749.8212259\RMSD=5.739e-
06\RMSF=5.128e-05\Dipole=-0.8569393,0.5171085,0.4182686\PG=C01 [X(C20H
27Cl1N4O4)]\\@
Job cpu time: 0 days 6 hours 36 minutes 51.1 seconds.
File lengths (MBytes): RWF= 358 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Thu Apr 26 22:29:50 2012.
9) Molecule c3:
1\1\GINC-COMPUTE-0-21\FOpt\ROHF\6-311G(d,p)\C20H27Cl1N4O4(3)\SNDUTTA\1
0-Apr-2012\0\\#opt ROHF/6-311g(d,p) geom=connectivity scf=(conver=5,ma
xcycle=800)\\Optimization\\0,3\C,0.0000317057,3.0723554832,-0.00125931
31\C,-1.2049534473,2.4039301799,0.0142094464\C,-1.2035686168,1.0111492
269,0.0320625787\C,0.0000065467,0.3183342863,-0.000083244\C,1.20359874
76,1.0111174854,-0.0328209652\C,1.2050163168,2.4039068106,-0.016160898
6\H,2.1306516239,2.9390524646,-0.00075997\C,2.4841398248,0.2868587082,
-0.0633338216\C,4.7319689678,-0.2202166931,0.093338131\C,3.9676796614,
-1.5506005031,-0.1824292509\C,-2.4841636149,0.2869767681,0.0632120318\
C,-3.9679949578,-1.5501143676,0.1845307309\C,-4.7320518877,-0.21998460
09,-0.0930504287\N,-3.6032264612,0.7156840224,-0.3701381964\N,-2.66822
75857,-0.9945684238,0.6027982391\N,3.6032927607,0.7159479282,0.3694118
175\N,2.6679836508,-0.9953784494,-0.601314751\O,3.8583443132,1.8443331
484,0.9045927068\O,1.7835071463,-1.6730171384,-1.1524922055\O,-3.85811
88328,1.8435230708,-0.9065555654\O,-1.7835482139,-1.672046959,1.153869
1752\C,3.7231656864,-2.3994276352,1.0734822691\H,3.0364143837,-3.20000
09984,0.824263312\H,4.6460186222,-2.8405822524,1.431636152\H,3.2855322
694,-1.8170642184,1.8760665727\C,4.5552884426,-2.4248715436,-1.2856421
666\H,5.5492745879,-2.7560842367,-1.0025888502\H,3.9337724401,-3.30005
88669,-1.4245545952\H,4.6174408778,-1.9051689974,-2.2315259916\C,5.673
6066752,-0.2448886543,1.2921611187\H,6.4527984686,-0.9827411865,1.1257
225778\H,6.1297103762,0.7269869213,1.4080368254\H,5.1586161543,-0.4803
337777,2.2129659403\C,5.4615092563,0.3542967204,-1.1273831395\H,5.7652
399822,1.3667649207,-0.8973010076\H,6.3437595758,-0.2320179094,-1.3577
940433\H,4.8229867357,0.3810550532,-2.0031230511\C,-5.6735117086,-0.24
60583248,-1.2919845403\H,-6.4528817084,-0.9835306405,-1.1246960178\H,-
6.1293968501,0.7257573307,-1.4092142443\H,-5.1584238378,-0.4828285263,
-2.2123958591\C,-5.4617055935,0.356175165,1.1268276627\H,-5.7652628688
,1.3683897287,0.8954116731\H,-6.3440697642,-0.2297306951,1.3578423323\
H,-4.8233162434,0.3839580648,2.0026328222\C,-3.7235494266,-2.400645511
1,-1.070241469\H,-3.0370693657,-3.2010942241,-0.8198867427\H,-4.646483
8985,-2.841995972,-1.4279420996\H,-3.2856399199,-1.8194554224,-1.87352
5312\C,-4.5558372092,-2.4228235952,1.2888584555\H,-5.549831481,-2.7543
110914,1.0061540546\H,-3.9344331857,-3.2978934507,1.4290220113\H,-4.61
80326752,-1.9018265391,2.2340288647\H,-2.1305760848,2.9390765143,-0.00
16751177\H,0.000000839,-0.7472014114,0.0003673277\Cl,0.0000330906,4.81
60511545,-0.0020246815\\Version=EM64L-G09RevA.02\State=3-A\HF=-1749.82
71418\RMSD=4.142e-06\RMSF=2.396e-05\Dipole=-0.0001567,-3.0175068,0.001
9522\Quadrupole=22.3935184,-14.282327,-8.1111914,-0.0063575,-8.507781,
0.0031926\PG=C01 [X(C20H27Cl1N4O4)]\\@
Job cpu time: 0 days 6 hours 33 minutes 17.3 seconds.
File lengths (MBytes): RWF= 381 Int= 0 D2E= 0 Chk= 37 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 10 23:12:06 2012.
10) Molecule a4:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C20H27N5O6(3)\SND\01-Feb-2012\0
\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=900
)\\Title Card Required\\0,3\C,1.2126940478,1.1408206992,-0.1551686789\
C,1.1690690875,2.5119313545,-0.3581206544\C,-0.0368951017,3.1814085973
,-0.3926033358\C,-1.2166508125,2.4847377156,-0.2402766797\C,-1.2075263
742,1.1064191694,-0.0686812207\C,0.0152141188,0.4515245303,-0.01593458
46\H,2.0889988602,3.0519695537,-0.4717050697\H,-2.1579904429,2.9965087
281,-0.2372346142\H,-0.0566832858,4.2462202115,-0.5307050533\C,-2.5174
611025,0.430308504,0.0052726453\C,-4.6564604468,-0.1240319734,0.621287
5615\C,-4.3396098538,-0.8802315158,-0.7093444311\C,2.5350344403,0.5058
9146,-0.0216803186\C,4.3502261689,-0.5838412279,0.8655678458\C,4.65584
0721,-0.2875764067,-0.6402550671\N,3.591114292,0.7014324824,-0.9185937
546\N,2.90927273,-0.2085634447,0.9525850844\N,-3.4975794088,0.81649076
53,0.7113037366\N,-2.8797280451,-0.6771885871,-0.763773964\O,3.4390800
239,1.2334681217,-2.0369736939\O,-2.1635774602,-1.116169396,-1.6828272
306\C,-4.665599777,-2.3707762438,-0.7067540761\H,-5.7344368944,-2.5189
523202,-0.5886027895\H,-4.3664053751,-2.8047548328,-1.6527965186\H,-4.
1481571246,-2.8980482222,0.0819889766\C,-4.9457987005,-0.2192104577,-1
.9550465081\H,-4.5373080676,-0.6962651731,-2.8375243556\H,-6.023022145
7,-0.3357611594,-1.970644898\H,-4.7131855687,0.8386568907,-2.005328129
\C,-4.5689448257,-0.9976346866,1.8792026457\H,-4.5845921594,-0.3493774
816,2.7454059583\H,-5.4149001306,-1.673652315,1.9324236363\H,-3.652846
8817,-1.5750707625,1.9043386246\C,-5.957722356,0.6693122997,0.62926438
2\H,-6.7959249004,-0.0080840658,0.496889866\H,-6.0611004073,1.17282567
33,1.5790969395\H,-5.9882774762,1.4192604736,-0.1489895115\C,4.4184493
614,-1.4905190343,-1.5640358114\H,4.4902057794,-1.1586920533,-2.592905
6075\H,5.1678389752,-2.2560147929,-1.3998970183\H,3.437151624,-1.92395
89701,-1.4159586579\C,6.0275540221,0.3171210739,-0.9213799244\H,6.8072
211868,-0.38988512,-0.6564736222\H,6.1141878592,0.5334841918,-1.978951
8919\H,6.1914242122,1.2361576645,-0.3757315804\C,4.513060059,-2.039278
5405,1.2908934926\H,5.5459428523,-2.3453714059,1.1542902488\H,4.254127
3354,-2.1347036323,2.3352941878\H,3.8700289161,-2.7013119935,0.7288549
635\C,5.0793798252,0.3333424639,1.8544110195\H,4.638220438,0.199066717
7,2.8331369367\H,6.1319503049,0.0794031974,1.9064202623\H,4.9867691401
,1.3782975039,1.5804572165\O,-3.5420983434,1.801405655,1.5141216145\O,
2.2160190414,-0.5452833875,1.960555743\N,0.0384206853,-1.0030449474,0.
1858642197\O,0.7900770499,-1.6297309586,-0.4814604544\O,-0.7148569874,
-1.4467071686,0.980764576\\Version=IA64L-G03RevC.02\State=3-A\HF=-1494
.4078162\RMSD=5.517e-06\RMSF=4.384e-05\Dipole=0.3841251,0.3978729,-1.2
171651\PG=C01 [X(C20H27N5O6)]\\@
Job cpu time: 0 days 2 hours 16 minutes 13.9 seconds.
File lengths (MBytes): RWF= 379 Int= 0 D2E= 0 Chk= 44 Scr= 1
Normal termination of Gaussian 03 at Wed Feb 1 16:23:03 2012.
11) Molecule b4:
1\1\GINC-GINSBERG\FOpt\ROHF\6-311G(d,p)\C20H27N5O6(3)\SNDATTA\05-Feb-2
012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCL
E=900)\\Title Card Required\\0,3\C,1.4462248713,0.8330138746,-0.166587
3914\C,1.4464177503,2.1987824909,-0.4195946994\C,0.2512107882,2.874064
9193,-0.576584599\C,-0.9350460681,2.1831311714,-0.4994449367\C,-0.9684
632125,0.8218703393,-0.2292105016\C,0.2331937436,0.1570572467,-0.05943
15546\H,2.3653537191,2.7393794936,-0.5048419403\H,0.2373869959,3.92788
06956,-0.768769817\C,-2.2145038014,0.0735437556,-0.0042571221\C,-4.196
1276072,-0.6093090526,0.927463238\C,-3.9174684485,-1.5079208262,-0.322
8757223\C,2.7064176648,0.0958279681,0.0208360591\C,4.2869038402,-1.386
6063954,0.8127038769\C,4.9276566442,-0.6053702093,-0.3722662066\N,3.95
20690583,0.4986719621,-0.4940846936\N,2.8571993339,-0.9729858134,0.696
892408\N,-3.1399543407,0.4327087735,0.7797877512\N,-2.4913921053,-1.18
39224356,-0.5481129883\O,4.0751266809,1.377802832,-1.3717252764\O,-1.8
305797607,-1.6714901413,-1.4884101569\C,-4.0916789673,-3.0067998593,-0
.1012492535\H,-5.1285060458,-3.2312690481,0.1283805969\H,-3.8248953185
,-3.5366285387,-1.0073876836\H,-3.4685086306,-3.3778961905,0.700509057
\C,-4.6915580544,-1.072576576,-1.5750746975\H,-4.3208362418,-1.6315706
453,-2.4258844459\H,-5.7495329723,-1.2805629594,-1.4657159486\H,-4.562
3770434,-0.0169923802,-1.7806688796\C,-3.9204184561,-1.2921818305,2.27
25401668\H,-3.9226713458,-0.5352163929,3.0456665257\H,-4.6902500376,-2
.0224059265,2.494985866\H,-2.9559575174,-1.7868912204,2.284610127\C,-5
.5640517509,0.063690174,0.9567035479\H,-6.3422922597,-0.6932719931,0.9
816405532\H,-5.6400975775,0.6738469253,1.8449342583\H,-5.7207780389,0.
7046726072,0.1008821326\C,4.9178867051,-1.3808527761,-1.6974210206\H,5
.2160309729,-0.7135519256,-2.496593708\H,5.6165178556,-2.2083334897,-1
.6652703351\H,3.9336458614,-1.7700230971,-1.9318309587\C,6.3250232418,
-0.051090241,-0.1127272721\H,7.0250173791,-0.8654079709,0.044664882\H,
6.6539634062,0.51393798,-0.9759030657\H,6.3527553909,0.6029243252,0.74
765545\C,4.3861295687,-2.9056483314,0.7256052812\H,5.4309611886,-3.201
0284425,0.7288131383\H,3.8957351799,-3.3449057832,1.5816299172\H,3.914
2118401,-3.297247172,-0.1645837116\C,4.7418786295,-0.916422153,2.20029
44325\H,4.0852877208,-1.3526003535,2.941092902\H,5.7573653885,-1.23994
47056,2.3979605379\H,4.6951123237,0.1622441354,2.2968623869\O,-3.18858
6635,1.5036821075,1.4618145576\O,1.9772226687,-1.6198507021,1.34828217
83\H,0.2348816521,-0.884376504,0.179790809\N,-2.1567555042,2.937698055
4,-0.7983512199\O,-2.1926132428,4.068265945,-0.4584790811\O,-2.9972511
396,2.3769427901,-1.4217418712\\Version=IA32L-G03RevC.02\State=3-A\HF=
-1494.4179734\RMSD=6.946e-06\RMSF=9.113e-05\Dipole=2.136464,-2.0279081
,-0.2034122\PG=C01 [X(C20H27N5O6)]\\@
Job cpu time: 1 days 15 hours 2 minutes 17.5 seconds.
File lengths (MBytes): RWF= 384 Int= 0 D2E= 0 Chk= 42 Scr= 1
Normal termination of Gaussian 03 at Sun Feb 5 06:47:48 2012.
12) Molecule c4:
1\1\GINC-GINSBERG\FOpt\ROHF\6-311G(d,p)\C20H27N5O6(3)\SNDATTA\09-Feb-2
012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCL
E=900)\\Title Card Required\\0,3\C,1.2069374767,0.6707635481,-0.086418
4981\C,1.199851472,2.0492890526,-0.2491255003\C,-0.0140676132,2.701345
1323,-0.2953026193\C,-1.2214941279,2.0454974028,-0.189658169\C,-1.2081
262239,0.6625240432,-0.0472828728\C,0.0012940998,-0.0185167673,0.01513
56782\H,2.1032652577,2.6120553067,-0.3374880885\C,-2.4776143682,-0.068
2071445,0.0763938023\C,-4.6183381199,-0.6493851704,0.6957996238\C,-4.1
057385546,-1.7338715228,-0.3002584488\C,2.4756168272,-0.0666079369,0.0
059227224\C,4.095014863,-1.5720257446,0.6563382672\C,4.6773732117,-0.7
343213427,-0.5218801709\N,3.6902123555,0.366144037,-0.5519829318\N,2.6
61239096,-1.1606525969,0.628157115\N,-3.5568561155,0.3908500239,0.5674
931803\N,-2.6629708447,-1.4087265425,-0.2997505267\O,3.7574340219,1.27
73854336,-1.4040348656\O,-1.8599640952,-2.0186144369,-1.0379623828\C,-
4.3222972826,-3.1794298817,0.1366664496\H,-5.3841913214,-3.3925125659,
0.2080812947\H,-3.8934941866,-3.8459692207,-0.6014269802\H,-3.85883374
84,-3.3918060541,1.0898552601\C,-4.6237536519,-1.5447271346,-1.7330694
606\H,-4.0933814475,-2.2222380316,-2.3906887829\H,-5.6820199743,-1.769
0175351,-1.7933831908\H,-4.4655540409,-0.5335477178,-2.0905612223\C,-4
.5962144465,-1.0820268877,2.1675053614\H,-4.7435409236,-0.204576292,2.
7828342341\H,-5.3925915849,-1.7894033982,2.3689659935\H,-3.6501633215,
-1.5347596162,2.4411814567\C,-5.9741787576,-0.0381730568,0.3594667387\
H,-6.7358531273,-0.8118736903,0.3757282802\H,-6.2197283597,0.710572044
3,1.0980299278\H,-5.9802149482,0.4390146449,-0.6105297572\C,4.61277000
79,-1.4518687762,-1.8776381281\H,4.8629980664,-0.7463945378,-2.6602922
82\H,5.3226596334,-2.269500731,-1.9155100869\H,3.623244167,-1.84525063
93,-2.0808826211\C,6.081614444,-0.1804609248,-0.3012031839\H,6.7916206
633,-0.9949966194,-0.1993022905\H,6.3723293573,0.4149171917,-1.1577817
382\H,6.1409359825,0.4453352613,0.5783021706\C,4.1944456426,-3.0851222
368,0.4956654961\H,5.2387290156,-3.3760691285,0.4340891623\H,3.7476246
265,-3.56444906,1.3541281397\H,3.6797045218,-3.4385242342,-0.386787072
2\C,4.6155300963,-1.1633410738,2.040287631\H,3.9916442797,-1.630125161
,2.7906484321\H,5.6378625472,-1.496781176,2.1771171972\H,4.5772273381,
-0.0898190221,2.1855658298\O,-3.762323961,1.5528092322,1.0469888146\O,
1.8103766628,-1.8343189723,1.2971936308\H,0.0248556663,-1.0760681569,0
.1582715326\H,-2.1423225667,2.5880934855,-0.1983954399\N,-0.0160716414
,4.1570563801,-0.457842854\O,-1.0619697278,4.6885198476,-0.6226904658\
O,1.032268163,4.7133431557,-0.4177891749\\Version=IA32L-G03RevC.02\Sta
te=3-A\HF=-1494.4281936\RMSD=1.343e-06\RMSF=3.989e-05\Dipole=0.6741362
,-3.0902857,-0.3893361\PG=C01 [X(C20H27N5O6)]\\@
Job cpu time: 0 days 19 hours 7 minutes 53.0 seconds.
File lengths (MBytes): RWF= 384 Int= 0 D2E= 0 Chk= 42 Scr= 1
Normal termination of Gaussian 03 at Thu Feb 9 07:14:22 2012.
13)
(a) Molecule a5: (6-311G(d,P) basis set)
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C20H27Br1N4O4(3)\SNDATTA\24-Ap
r-2012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXC
YCLE=900)\\Title Card Required\\0,3\C,-1.2007652339,1.2060336429,-0.06
26905118\C,-1.1678401404,2.591582368,-0.0055202218\C,0.0320148173,3.27
08769985,0.0163535728\C,1.2130920482,2.5590427381,0.0091622437\C,1.207
1396467,1.1715780362,-0.0010164698\C,-0.0067948286,0.4955774837,-0.057
3501706\H,-2.0948617802,3.1343957251,0.00463852\H,2.1559223717,3.07096
59464,-0.0000641644\H,0.0472279524,4.3444755145,0.0329327964\C,2.51687
91922,0.4911297059,0.0412698845\C,4.6312141193,-0.2090934588,-0.514125
6768\C,4.3911740676,-0.5756290605,0.9857251675\C,-2.5252284358,0.55669
04873,-0.1262600355\C,-4.4575793595,-0.4132385911,-0.9005980512\C,-4.5
642183,-0.3189152032,0.6563382699\N,-3.4568028363,0.6214272976,0.91949
94026\N,-3.0317549257,-0.0275068055,-1.1305702198\N,3.4531185036,0.664
6365221,-0.7967749374\N,2.9295641231,-0.3791915009,1.057935546\O,-3.15
51552883,1.0032696047,2.0686284305\O,2.2944956876,-0.5031525813,2.1259
015519\C,4.7546217676,-2.0053129385,1.3754499978\H,5.8222177069,-2.165
2920513,1.2610324285\H,4.4981298478,-2.1693117757,2.4149474487\H,4.226
1421432,-2.7367870263,0.7804757124\C,5.042012989,0.4067975912,1.969700
01\H,4.6902429522,0.1856321707,2.9698413765\H,6.1212987387,0.31070241,
1.9575087046\H,4.7857749994,1.4354682347,1.7423363002\C,4.5074348829,-
1.3918744535,-1.4827167221\H,4.4632125158,-1.0024668086,-2.4911916891\
H,5.3669066502,-2.0472203296,-1.3969597701\H,3.6077070853,-1.967835335
8,-1.3020499392\C,5.9153324034,0.5600236898,-0.8038365684\H,6.77271946
02,-0.0480906464,-0.5312555387\H,5.9650137122,0.7833604213,-1.85928237
31\H,5.9648783699,1.4959152806,-0.2649888883\C,-4.2397909022,-1.634659
5804,1.3776220578\H,-4.1683711808,-1.4413412089,2.4411444962\H,-5.0215
174824,-2.3675624474,1.2151606193\H,-3.2970197229,-2.0537221378,1.0475
667768\C,-5.8783421521,0.2443675791,1.1893420839\H,-6.6994797709,-0.41
85017665,0.9353084105\H,-5.8251074374,0.3173770163,2.2685425762\H,-6.0
917217329,1.2289514347,0.7969980821\C,-4.7067966954,-1.7956834098,-1.4
932137678\H,-5.7241042886,-2.1076139992,-1.2762875204\H,-4.5737138021,
-1.7511257616,-2.5641410357\H,-4.0222729752,-2.5366760709,-1.104982504
\C,-5.2899238777,0.6305263043,-1.6552583246\H,-4.9808984517,0.62824070
64,-2.6918341238\H,-6.3454195593,0.3890776612,-1.6021352138\H,-5.14161
46611,1.6285629752,-1.2585530839\O,3.4434165489,1.3905972725,-1.839259
56\O,-2.5098065612,-0.2097994198,-2.2684508009\Br,-0.0395881388,-1.393
7535802,-0.1622901292\\Version=IA32L-G03RevC.02\State=3-A\HF=-3862.668
3728\RMSD=7.747e-06\RMSF=5.779e-05\Dipole=-0.2982945,-0.4064455,1.4128
67\PG=C01 [X(C20H27Br1N4O4)]\\@
Job cpu time: 1 days 21 hours 50 minutes 3.8 seconds.
File lengths (MBytes): RWF= 398 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Thu Apr 24 22:27:41 2012.
(b) Molecule a5: (with cc-pvTZ basis set for Br and 6-311+G(d,p) for other atoms)
1\1\GINC-PAULING\FOpt\ROHF\Gen\C20H27Br1N4O4(3)\SND\10-May-2012\0\\#P
OPT ROHF/GEN GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=900)\\Title Card
Required\\0,3\C,-1.2000782425,1.2012395893,0.1238389594\C,-1.16371245
34,2.5684926486,0.3547742488\C,0.0371567978,3.2429418805,0.4244306352\
C,1.2164762017,2.5405619074,0.2916129292\C,1.2078248236,1.1653424531,0
.1072130895\C,-0.0076612641,0.497312214,0.001917056\H,-2.0891122867,3.
1033243173,0.4630693901\H,2.1594896942,3.0518054438,0.3176132773\H,0.0
542412314,4.3059478186,0.5756328728\C,2.5171413964,0.4878342362,0.0255
521648\C,4.6140781859,-0.1330481628,-0.673331335\C,4.4164559891,-0.685
6605867,0.7745564841\C,-2.5267881252,0.5618381618,0.0209763555\C,-4.47
87604319,-0.3209282777,-0.8081170767\C,-4.5481906822,-0.396133969,0.75
21738921\N,-3.432586726,0.5099943652,1.0894732279\N,-3.0587043255,0.09
00202402,-1.0282671827\N,3.4291825682,0.7658537924,-0.8112515435\N,2.9
577256629,-0.5017516942,0.9133702804\O,-3.1031736467,0.7646191718,2.26
58489052\O,2.3538476336,-0.7600137523,1.9753971181\C,4.7878837349,-2.1
52329959,0.9712773857\H,5.851460312,-2.2948674818,0.8071509083\H,4.560
9029819,-2.4458110565,1.9888989837\H,4.2411757825,-2.8042376734,0.3045
61204\C,5.0976688076,0.1666073666,1.8547182024\H,4.7718168031,-0.17629
83078,2.8289557049\H,6.1757974733,0.0715362201,1.8013530988\H,4.840097
1727,1.2158608239,1.7633730039\C,4.4628415975,-1.1857616604,-1.7784930
525\H,4.3867435486,-0.6732845563,-2.7283507091\H,5.3258516841,-1.84169
4332,-1.8017141527\H,3.570349464,-1.7853077303,-1.6442747836\C,5.88996
11935,0.6701112847,-0.9000271523\H,6.7543437969,0.0349504009,-0.730698
591\H,5.9096453182,1.0248149321,-1.9198999332\H,5.9555462646,1.5308146
405,-0.2491261646\C,-4.2106438133,-1.782184005,1.319443144\H,-4.112301
6049,-1.7043663095,2.3954501039\H,-4.9985645796,-2.4929165769,1.098794
2532\H,-3.2777447543,-2.1641625799,0.9229768258\C,-5.8478983746,0.1065
597383,1.3738314791\H,-6.6765606638,-0.5249040901,1.0693172527\H,-5.76
91143597,0.0627523636,2.4530442369\H,-6.0678748257,1.1277307009,1.0950
779842\C,-4.7431401782,-1.6316707248,-1.540806561\H,-5.7554005521,-1.9
666693707,-1.3350413987\H,-4.6352265377,-1.4715111023,-2.6034791946\H,
-4.0507236535,-2.4094714268,-1.2510988252\C,-5.3283281632,0.7965562387
,-1.4256694313\H,-5.0428135601,0.9079498573,-2.4629794316\H,-6.3823322
46,0.5480424179,-1.3754585285\H,-5.1711294908,1.7458764074,-0.92622046
96\O,3.3896897078,1.6157073137,-1.7549341482\O,-2.5632770226,0.0324390
88,-2.1916800068\Br,-0.0448085155,-1.3586519283,-0.3421852526\\Version
=IA64L-G03RevC.02\State=3-A\HF=-3862.7624959\RMSD=5.212e-06\RMSF=5.040
e-05\Dipole=-0.2756259,-0.5748382,1.3526555\PG=C01 [X(C20H27Br1N4O4)]\
\@
Job cpu time: 0 days 9 hours 23 minutes 12.8 seconds.
File lengths (MBytes): RWF= 398 Int= 0 D2E= 0 Chk= 40 Scr= 1
Normal termination of Gaussian 03 at Thu May 10 23:48:08 2012.
14) Molecule b5:
(a) Molecule b5 (6-311G(d,P) basis set)
1\1\GINC-GINSBERG\FOpt\ROHF\6-311G(d,p)\C20H27Br1N4O4(3)\SNDATTA\16-Fe
b-2012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXC
YCLE=900)\\Title Card Required\\0,3\C,-1.5258806778,0.8010644892,-0.03
07679143\C,-1.4373923774,2.1894902292,0.0479042133\C,-0.2079121605,2.8
073313932,0.1322471036\C,0.951544865,2.0525979135,0.1397351256\C,0.887
2040513,0.6710643447,0.0380184239\C,-0.353185454,0.0556169819,-0.04154
39779\H,-2.3207479751,2.7923799426,0.0559504\H,-0.1491577042,3.8758600
463,0.2009237741\C,2.0792644631,-0.1948908057,-0.0074249591\C,3.916664
2811,-1.3520611669,-0.7541176159\C,3.7031332791,-1.7192498255,0.750375
3397\C,-2.8256193211,0.1189150313,-0.1240734131\C,-4.4821258095,-1.390
5685776,-0.68024715\C,-5.0988857768,-0.3647093926,0.3141659061\N,-4.05
64089405,0.6814594217,0.2648633975\N,-3.033861613,-1.0479742706,-0.592
471343\N,2.9472263192,-0.2286126947,-0.9310071362\N,2.3352498496,-1.19
67909957,0.937982214\O,-4.1508497529,1.7163344972,0.9560246853\O,1.734
3976186,-1.2617793488,2.0294674284\C,3.7511896582,-3.2097617972,1.0730
892215\H,4.7419233686,-3.6043587644,0.8704110094\H,3.538472824,-3.3553
989209,2.124997587\H,3.0271413265,-3.7751258891,0.5032844691\C,4.62793
4779,-0.9551036342,1.7084947376\H,4.3028550334,-1.1356880716,2.7259721
367\H,5.6522534504,-1.2956697504,1.6116003135\H,4.5995773204,0.1132140
345,1.5299034538\C,3.4659244798,-2.4382505533,-1.7387338704\H,3.446875
7437,-2.0108150869,-2.7321317898\H,4.1571846841,-3.2734068868,-1.72823
61125\H,2.4720712309,-2.8045797117,-1.5087440081\C,5.3168497406,-0.872
8525936,-1.1204485102\H,6.0340195646,-1.6674588403,-0.9371464962\H,5.3
393362614,-0.6146272407,-2.1689787759\H,5.6109152636,0.0019167341,-0.5
575252669\C,-5.1731328614,-0.8767069758,1.7598783649\H,-5.4445930785,-
0.0539919771,2.4097963735\H,-5.9247668413,-1.6510424562,1.8571778463\H
,-4.2228840367,-1.2743794675,2.0974009338\C,-6.4500528132,0.2141571828
,-0.0941266256\H,-7.1976252431,-0.5721111069,-0.1249983335\H,-6.763180
1769,0.9485644724,0.6374178533\H,-6.4130349097,0.6970901635,-1.0606737
674\C,-4.6829033877,-2.8573267716,-0.3145707373\H,-5.7445724031,-3.084
9168275,-0.2969870718\H,-4.2038227989,-3.478537783,-1.0566665256\H,-4.
2562249504,-3.1018356195,0.6481157168\C,-4.8741506661,-1.1653801457,-2
.1462897985\H,-4.2273376212,-1.76939865,-2.7683222867\H,-5.9027528974,
-1.4624357451,-2.3168087428\H,-4.7574676657,-0.1286703593,-2.440676867
\O,2.9973940087,0.4838837752,-1.975982674\O,-2.1840510076,-1.862775864
6,-1.0827478165\H,-0.4116756243,-1.0083981881,-0.1298015316\Br,2.59902
40532,2.9586198656,0.3404485604\\Version=IA32L-G03RevC.02\State=3-A\HF
=-3862.680414\RMSD=3.356e-06\RMSF=7.225e-05\Dipole=-1.2419503,-1.03748
22,0.8000603\PG=C01 [X(C20H27Br1N4O4)]\\@
Job cpu time: 1 days 23 hours 44 minutes 17.5 seconds.
File lengths (MBytes): RWF= 398 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Thu Feb 16 11:30:13 2012.
(b) Molecule b5: (with cc-pvTZ basis set for Br and 6-311+G(d,p) for other atoms)
1\1\GINC-PAULING\FOpt\ROHF\Gen\C20H27Br1N4O4(3)\SND\12-May-2012\0\\#P
OPT ROHF/GEN GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=900)\\Title Card
Required\\0,3\C,-1.4872365906,0.8648647891,-0.0950681132\C,-1.3332011
377,2.2474296351,-0.1758301182\C,-0.0751007693,2.8110220423,-0.1789990
091\C,1.0490513391,2.0077884078,-0.101817484\C,0.9178855321,0.62807211
25,-0.0420542699\C,-0.3507463926,0.0675067491,-0.0341704963\H,-2.18756
63553,2.8889463663,-0.2256540713\H,0.0339384662,3.8765006024,-0.233430
9742\C,2.0679885515,-0.2930965983,-0.0049558175\C,3.8404474853,-1.6071
288,-0.6420382914\C,3.6291822765,-1.8069596872,0.8939256253\C,-2.81838
48079,0.239673805,-0.0983216367\C,-4.552124885,-1.238265371,-0.4731882
786\C,-5.104462748,-0.0848931033,0.4135093111\N,-4.015221074,0.8988045
967,0.2416789556\N,-3.0881603029,-0.95902815,-0.4366859061\N,2.9221998
662,-0.4631470844,-0.9262320048\N,2.2897588915,-1.2026914205,1.0376041
526\O,-4.0504608134,2.0048594402,0.8187325812\O,1.7011645725,-1.125710
105,2.1350393615\C,3.6109090114,-3.2571762184,1.3679270712\H,4.5788579
859,-3.718152705,1.1979369969\H,3.4062808086,-3.2838116319,2.431123513
7\H,2.8529510476,-3.8420635696,0.8659260811\C,4.601493439,-0.994402949
9,1.7608002872\H,4.2811305926,-1.0533926557,2.7939576454\H,5.607104465
5,-1.3926536553,1.6917132219\H,4.6219583768,0.0500342983,1.4730869571\
C,3.3272152368,-2.766362312,-1.5053524062\H,3.3179184313,-2.4440526232
,-2.5378029894\H,3.9774363707,-3.6288821718,-1.4119000238\H,2.31940097
8,-3.0575194332,-1.2325693932\C,5.256694872,-1.2355759627,-1.067019398
7\H,5.938613218,-2.0394059179,-0.805907797\H,5.2784178253,-1.090562900
3,-2.1371225266\H,5.5977553812,-0.3213245356,-0.6018158916\C,-5.179296
265,-0.4373053241,1.906118357\H,-5.4009511341,0.4616098953,2.468078603
7\H,-5.9650353199,-1.1595042251,2.0933324106\H,-4.2435708065,-0.843041
2456,2.2732906536\C,-6.4334841877,0.5121156401,-0.0389924431\H,-7.2174
273796,-0.2360352511,0.0221366869\H,-6.700097015,1.333950282,0.6137624
107\H,-6.3894793906,0.8879189916,-1.0517326627\C,-4.8164933035,-2.6471
491489,0.0468468991\H,-5.8873332422,-2.8201500873,0.0981217249\H,-4.37
78115761,-3.3650605054,-0.6301065785\H,-4.3880402996,-2.8097682184,1.0
259017005\C,-4.9549722324,-1.1490841156,-1.9508479997\H,-4.3455659667,
-1.8443280145,-2.5124302679\H,-5.9984504583,-1.4136802836,-2.079246188
5\H,-4.7954087457,-0.1553601781,-2.3534463648\O,2.9911550094,0.1346540
74,-2.0405978156\O,-2.2849201003,-1.8611037362,-0.8460795112\H,-0.4602
345551,-0.9955816131,0.0007078012\Br,2.7359277355,2.8488504706,-0.0305
729919\\Version=IA64L-G03RevC.02\State=3-A\HF=-3862.7743362\RMSD=3.061
e-06\RMSF=7.089e-05\Dipole=-1.2591126,-0.8906176,0.913402\PG=C01 [X(C2
0H27Br1N4O4)]\\@
Job cpu time: 0 days 11 hours 37 minutes 12.0 seconds.
File lengths (MBytes): RWF= 398 Int= 0 D2E= 0 Chk= 43 Scr= 1
Normal termination of Gaussian 03 at Sat May 12 01:16:20 2012.
15) Molecule c5:
(a) Molecule c5 (6-311G(d,P) basis set)
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C20H27Br1N4O4(3)\SNDATTA\01-Ma
y-2012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXC
YCLE=900)\\Title Card Required\\0,3\C,-1.1457300276,0.5596570337,-0.11
23669244\C,-0.9802610454,1.9003009856,-0.447619791\C,0.2934288541,2.39
48738588,-0.6331840605\C,1.4097591094,1.598351004,-0.4864415606\C,1.24
16109865,0.2644738168,-0.124112914\C,-0.0333397362,-0.2575553033,0.049
3613161\H,-1.8250613017,2.545221806,-0.5637010046\C,2.4223160731,-0.59
8204045,0.035223889\C,4.4705797756,-1.5969967977,-0.3050239269\C,3.865
5966042,-2.1999587258,0.9980379615\C,-2.492216428,-0.0097290036,0.0512
518597\C,-4.2950288832,-1.4446944675,-0.0409145049\C,-4.7335867333,-0.
1918678701,0.7742442594\N,-3.6308246808,0.7271882189,0.4230189416\N,-2
.8250872339,-1.2211071648,-0.154406588\N,3.5363043778,-0.4645399687,-0
.5648210706\N,2.469170444,-1.7353656172,0.860273483\O,-3.5705992402,1.
8794841835,0.9003456543\O,1.6244733883,-1.9580092805,1.7540525785\C,3.
909175846,-3.7216651208,1.0985692241\H,4.9386671335,-4.0642498774,1.13
14375708\H,3.4198090196,-4.0355016485,2.0123347447\H,3.4083702644,-4.2
002344714,0.2687234493\C,4.4364681846,-1.5823157866,2.2826035961\H,3.8
508014298,-1.9240897551,3.127009722\H,5.4648455735,-1.8880708412,2.434
2194639\H,4.3988901955,-0.4990631617,2.2616981905\C,4.3637923473,-2.51
0848705,-1.5327401042\H,4.5943811711,-1.9261621799,-2.4132055983\H,5.0
694135969,-3.3308362551,-1.4610705396\H,3.3658695852,-2.9182516657,-1.
6467647311\C,5.8948076707,-1.0663085755,-0.1823496037\H,6.5642844838,-
1.8791020368,0.0830032176\H,6.2034285333,-0.6537764445,-1.131466145\H,
5.9794283824,-0.2860278244,0.5610667387\C,-4.6947988142,-0.4023749199,
2.2946834164\H,-4.8409448782,0.5522862338,2.784831418\H,-5.4841690548,
-1.07346216,2.6118288714\H,-3.7447336786,-0.808505681,2.6225549411\C,-
6.0757665082,0.4139182313,0.3754223994\H,-6.876298982,-0.2922557424,0.
571723971\H,-6.2585342576,1.3033849292,0.9654725173\H,-6.1051428169,0.
6917993275,-0.6689314704\C,-4.5557658889,-2.7878807389,0.6322457642\H,
-5.6229966426,-2.9161128822,0.7865882016\H,-4.1961447994,-3.5813515924
,-0.0059741352\H,-4.0510925154,-2.8741243284,1.5843182126\C,-4.8216361
574,-1.478060676,-1.4813966251\H,-4.2865204705,-2.2473928903,-2.021676
3922\H,-5.8804702645,-1.7103525667,-1.496151984\H,-4.6650746164,-0.533
8273931,-1.9903226719\O,3.8652574618,0.4248529241,-1.4181163139\O,-2.0
857094411,-2.1824223791,-0.5480822895\H,-0.1775276556,-1.287005683,0.2
894325597\H,2.3912974079,1.9835541657,-0.6647080031\Br,0.5135564595,4.
2200101026,-1.1131223867\\Version=IA32L-G03RevC.02\State=3-A\HF=-3862.
6892039\RMSD=5.937e-06\RMSF=3.444e-05\Dipole=-0.892166,-1.4768884,1.17
65922\PG=C01 [X(C20H27Br1N4O4)]\\@
Job cpu time: 1 days 2 hours 1 minutes 24.1 seconds.
File lengths (MBytes): RWF= 398 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Thu May 1 19:44:06 2012.
(b) Molecule c5: (with cc-pvTZ basis set for Br and 6-311+G(d,p) for other atoms)
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C20H27Br1N4O4(3)\SND\15-May-201
2\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=
900)\\Title Card Required\\0,3\C,-1.2043597324,0.4322554957,-0.0304747
268\C,-1.2021335059,1.8239430089,-0.0118266152\C,0.0026789771,2.494440
7489,0.0004665853\C,1.2071449586,1.8225283308,0.0040087204\C,1.2008220
114,0.4301685699,0.012962156\C,-0.0015244537,-0.2637489779,-0.01788939
44\H,-2.1188554351,2.3741313804,-0.0089381632\C,2.4771599354,-0.301021
3896,0.0158456437\C,4.6428400564,-0.9344113546,-0.4505116489\C,4.08859
70433,-1.9158680988,0.6251456326\C,-2.4713844083,-0.3130153121,-0.0868
584561\C,-4.0758018052,-1.8771962443,-0.6317059835\C,-4.6879718615,-0.
9323771477,0.4447858908\N,-3.7024023202,0.1677087759,0.3940079418\N,-2
.6435930205,-1.4628296152,-0.6053689497\N,3.5790649268,0.1100320091,-0
.4696526351\N,2.6481920213,-1.5976354574,0.5312081294\O,-3.7995417427,
1.1600607533,1.1456191993\O,1.8174210029,-2.1382805134,1.2924236314\C,
4.3223705606,-3.3971388221,0.3443946437\H,5.385912469,-3.6143438779,0.
347268815\H,3.8551585,-3.9883173339,1.1223071899\H,3.9061303996,-3.703
4362975,-0.6050268735\C,4.5459190797,-1.5836459881,2.0527232116\H,3.98
93079188,-2.1960286253,2.7512850301\H,5.6011432729,-1.7947154132,2.179
1726896\H,4.3707191915,-0.5431181766,2.3015464333\C,4.6814968492,-1.51
10353713,-1.8717287642\H,4.8565045127,-0.6983871524,-2.5639943429\H,5.
4835856604,-2.2339690324,-1.9689490183\H,3.7462545475,-1.9895852903,-2
.1384609847\C,5.9851127806,-0.2903616148,-0.1210479768\H,6.7455282365,
-1.0602895308,-0.0303280309\H,6.2616316419,0.383014268,-0.9187817744\H
,5.9525228992,0.2795613518,0.7970086768\C,-4.6579357769,-1.5160195103,
1.8646422642\H,-4.9394735549,-0.7421143526,2.5680461829\H,-5.359857578
5,-2.3359281078,1.959982346\H,-3.6708743074,-1.8743011278,2.1337549334
\C,-6.0863530529,-0.4057279566,0.1371773112\H,-6.7954424286,-1.2269214
223,0.1071067579\H,-6.3938949076,0.27687534,0.9195893023\H,-6.12629157
23,0.1232300703,-0.8048291937\C,-4.1806840837,-3.3682295348,-0.3299370
08\H,-5.2265273718,-3.6545921539,-0.2711303495\H,-3.7087536492,-3.9261
505086,-1.1250755532\H,-3.6918031066,-3.6342708954,0.596778449\C,-4.55
98523836,-1.6042537233,-2.0616061952\H,-3.9204352906,-2.1449083329,-2.
7464093084\H,-5.5808623873,-1.9449051262,-2.1912233046\H,-4.5100866265
,-0.5503166577,-2.3102923509\O,3.8127863906,1.2197161787,-1.0538990815
\O,-1.7797915986,-2.1995897316,-1.1856966099\H,-0.0197988761,-1.329957
6705,-0.0499852201\H,2.1359134935,2.3520642551,-0.0195973231\Br,0.0011
421014,4.3944510368,0.0028241349\\Version=IA64L-G03RevC.02\State=3-A\H
F=-3862.6891993\RMSD=5.275e-06\RMSF=6.255e-05\Dipole=-0.7248272,-1.823
4755,0.7198299\PG=C01 [X(C20H27Br1N4O4)]\\@
Job cpu time: 0 days 7 hours 1 minutes 57.9 seconds.
File lengths (MBytes): RWF= 363 Int= 0 D2E= 0 Chk= 43 Scr= 1
Normal termination of Gaussian 03 at Tue May 15 01:32:22 2012.
16) Molecule a6:
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C20H28N4O5(3)\SNDATTA\08-May-2
012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYC=
900)\\Title Card Required\\0,3\C,-1.487441309,0.8021576619,-0.27310382
43\C,-2.4678607284,0.678595896,-1.2311324722\C,-2.3254871555,-0.207572
1034,-2.2904996342\C,-1.1950417441,-0.9829896971,-2.3605567606\C,-0.17
68629897,-0.8668832484,-1.4101125351\C,-0.3068902659,0.0536020633,-0.3
603217744\H,-3.3558480594,1.2793220777,-1.1518256206\C,1.0007128952,-1
.7341481059,-1.5092615511\C,3.1769545495,-2.5083333616,-1.5369862509\C
,2.2298378785,-3.7459853687,-1.6202419462\C,-1.659932909,1.7284761235,
0.8578525534\C,-2.0591188091,2.5816720885,2.9502952346\C,-1.5139095771
,3.7427874215,2.0576078118\N,-1.6838975934,3.1239339018,0.7288947265\N
,-1.8392491952,1.3986255265,2.0677600585\N,2.2035181716,-1.4294410819,
-1.2355021454\N,0.9609704368,-3.0609176627,-1.9563548944\O,-1.39409684
02,3.7110408766,-0.332771301\O,-0.109997193,-3.7012919308,-2.078900632
1\C,2.5816799018,-4.7692941571,-2.6950851751\H,3.5446211767,-5.2206892
949,-2.478534154\H,1.8362651758,-5.5549922703,-2.7019692162\H,2.617368
2174,-4.3304249815,-3.682513472\C,2.0288798327,-4.4571875421,-0.274524
7453\H,1.2317369045,-5.1834546125,-0.3760105615\H,2.9297274182,-4.9801
761653,0.0236116198\H,1.7545937658,-3.7643653167,0.5126143531\C,3.8337
902049,-2.1244739506,-2.8692621114\H,4.280369048,-1.1451636835,-2.7607
825461\H,4.6080931453,-2.8357508015,-3.1335083848\H,3.111502231,-2.079
7859657,-3.6764389557\C,4.2366280072,-2.5686471456,-0.4411912973\H,4.8
979895715,-3.4110956416,-0.6193799509\H,4.8189551405,-1.6588438312,-0.
4588984947\H,3.8024679134,-2.6667919491,0.5439551568\C,-0.0147366297,4
.01313199,2.2508924665\H,0.3166649182,4.7029882399,1.4839018118\H,0.17
7838018,4.4604951116,3.2192491839\H,0.56960332,3.1049500161,2.16321256
04\C,-2.2888113231,5.0538217639,2.1419647747\H,-2.213802934,5.46826636
42,3.1425009967\H,-1.8628991309,5.7678772582,1.4480001878\H,-3.3340335
085,4.928842235,1.8947066229\C,-1.321802841,2.3694623603,4.2678985315\
H,-1.4126314966,3.2584835308,4.8853572116\H,-1.7621329589,1.5323737215
,4.7894484736\H,-0.2742304889,2.150425817,4.1168702057\C,-3.570144123,
2.6368943143,3.2051001688\H,-3.8777057105,1.6896949439,3.6276558448\H,
-3.8136182284,3.4295740142,3.9037557782\H,-4.1275769538,2.7977170177,2
.289127125\O,2.642562392,-0.2594152288,-0.8736270265\O,-1.9391444858,0
.2288897247,2.5503841454\H,-1.087837132,-1.6902615617,-3.1589836963\O,
0.6160442073,0.2339247934,0.5639868568\H,1.5039090962,0.1462738814,0.1
668342297\H,-3.0943830309,-0.2966008341,-3.0341056464\\Version=IA32L-G
03RevC.02\State=3-A\HF=-1365.7967653\RMSD=9.590e-06\RMSF=7.957e-05\Dip
ole=0.7452199,-0.5474204,-0.6200523\PG=C01 [X(C20H28N4O5)]\\@
Job cpu time: 1 days 23 hours 32 minutes 2.3 seconds.
File lengths (MBytes): RWF= 376 Int= 0 D2E= 0 Chk= 39 Scr= 1
Normal termination of Gaussian 03 at Thu May 8 16:29:34 2012.
17) Molecule b6:
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C20H28N4O5(3)\SNDATTA\22-May-2
012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYC=
900)\\Title Card Required\\0,3\C,-1.2975479242,0.889865568,-0.38716569
37\C,-2.1279821006,0.9655099254,-1.5081995326\C,-1.8939983372,0.121285
3172,-2.5868667232\C,-0.8490845164,-0.7697119401,-2.5701165201\C,0.010
2110577,-0.8320879427,-1.4713648749\C,-0.2297593759,-0.0025693284,-0.3
884391821\C,1.1601173119,-1.7413627433,-1.4441465733\C,3.2684007262,-2
.6080853162,-1.0976066922\C,2.3752671854,-3.7547521631,-1.6585082154\C
,-1.5163106934,1.6793806002,0.8370658368\C,-1.7239652896,2.2765290228,
3.0617855863\C,-1.6131334482,3.5907942189,2.2310610989\N,-1.8497076368
,3.0416953983,0.882535255\N,-1.3978690428,1.2456520161,2.0306651971\N,
2.2532235233,-1.5554839017,-0.8186907047\N,1.2329702288,-2.9561802158,
-2.1476875471\O,-1.9738144706,3.7582640699,-0.1240055572\O,0.242996371
2,-3.4962947798,-2.683512391\C,2.9848736233,-4.5647584769,-2.798471185
6\H,3.8660300814,-5.0940113741,-2.449670069\H,2.2662230797,-5.29747375
63,-3.1441500178\H,3.2622991276,-3.9438609505,-3.6390193395\C,1.844452
7032,-4.7066298706,-0.5768071844\H,1.1002188142,-5.3584001244,-1.01809
69063\H,2.6425387557,-5.3211299918,-0.1770167991\H,1.3796781111,-4.168
9770617,0.2414974381\C,4.2316951958,-1.9977596866,-2.1236805787\H,4.62
77070007,-1.0792218839,-1.7118222562\H,5.0537540934,-2.6743237451,-2.3
293199996\H,3.7314626435,-1.7636032137,-3.0565730838\C,4.0265587595,-2
.9379696016,0.1838535819\H,4.7119592962,-3.7605573801,0.0013520959\H,4
.592309168,-2.0719369695,0.4941420325\H,3.3631782376,-3.2066957404,0.9
939383061\C,-0.207370794,4.2083999985,2.2267834898\H,-0.1769650322,5.0
003651221,1.4884523107\H,0.0288124492,4.6328258655,3.1953339454\H,0.55
41746352,3.4803998903,1.9729844141\C,-2.6471205794,4.6640479716,2.5567
411154\H,-2.512269011,5.0069730279,3.5774292627\H,-2.5108207639,5.5092
003488,1.8944147596\H,-3.6608323828,4.3062880765,2.4414617612\C,-0.744
4569075,2.156930494,4.2242219829\H,-0.9296819795,2.9547197743,4.937359
5983\H,-0.8894974417,1.2065062095,4.7159042975\H,0.2852874951,2.208088
994,3.8995594166\C,-3.1429375459,1.9480976234,3.5420217198\H,-3.151888
3006,0.9289069201,3.9043676403\H,-3.4359560683,2.6099715611,4.34902041
89\H,-3.8697431618,2.0298812959,2.7418709365\O,2.5919897078,-0.5434327
229,-0.1123073473\O,-1.1316733367,0.0681255558,2.4071314116\H,-0.69681
5322,-1.4118083654,-3.4137175393\H,-2.5513990306,0.1897065086,-3.43240
36189\H,0.4109168584,-0.0549564391,0.4644994468\O,-3.1831714536,1.7850
242184,-1.5955241856\H,-2.97906971,2.6289275681,-1.2167780313\\Version
=IA32L-G03RevC.02\State=3-A\HF=-1365.790765\RMSD=5.731e-06\RMSF=6.414e
-05\Dipole=0.5126582,0.3234649,0.5910257\PG=C01 [X(C20H28N4O5)]\\@
Job cpu time: 1 days 19 hours 0 minutes 0.5 seconds.
File lengths (MBytes): RWF= 376 Int= 0 D2E= 0 Chk= 39 Scr= 1
Normal termination of Gaussian 03 at Thu May 22 17:58:07 2012.
18) Molecule c6:
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C20H28N4O5(3)\SNDATTA\28-May-2
012\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYC=
900)\\Title Card Required\\0,3\C,-1.2284062115,0.9302540548,-0.2187475
392\C,-2.0599735948,1.0541094807,-1.3196666511\C,-1.84842231,0.2546066
284,-2.4298533832\C,-0.8088896273,-0.6505081487,-2.4493571315\C,0.0364
622436,-0.7586389984,-1.3467600475\C,-0.1712348163,0.0257589461,-0.224
8801142\C,1.1622928101,-1.7057452715,-1.366054937\C,3.2523430283,-2.64
2531128,-1.1002289767\C,2.2991124202,-3.7596696886,-1.6194052621\C,-1.
4585031931,1.754501699,0.9785737781\C,-1.7153673522,2.4212903368,3.168
3585957\C,-1.7745499173,3.6982184414,2.2769689487\N,-1.965978785,3.065
1309144,0.9562462935\N,-1.2682046662,1.3944333328,2.1836635196\N,2.285
2948317,-1.551053555,-0.7869281661\N,1.1679880576,-2.9238374849,-2.069
9096543\O,-2.050162001,3.7452303911,-0.0876901082\O,0.1465774236,-3.42
68087937,-2.5786763403\C,2.836637022,-4.5949444166,-2.7772691242\H,3.7
119568546,-5.1523359468,-2.4591850992\H,2.0807225864,-5.3041035312,-3.
0909469887\H,3.1027732251,-3.9876296308,-3.6313678683\C,1.776362641,-4
.6876817795,-0.51326704\H,0.9935041726,-5.3142198938,-0.9231385472\H,2
.5668480409,-5.3283738052,-0.1406215148\H,1.361997371,-4.130888621,0.3
191616506\C,4.1943619235,-2.0689988894,-2.1662574267\H,4.6411567249,-1
.1654420428,-1.7739253258\H,4.9812711966,-2.7763920329,-2.4025352297\H
,3.6657331658,-1.8182020054,-3.0789717689\C,4.0471474951,-2.9918759346
,0.1534977199\H,4.6942935235,-3.8398579519,-0.0505231496\H,4.655828968
5,-2.1458431693,0.4360372394\H,3.4066128684,-3.2322223525,0.9902973955
\C,-0.4522683162,4.4774138005,2.2301808082\H,-0.521934554,5.2395836073
,1.4637234977\H,-0.2560610133,4.9635240102,3.17862242\H,0.3872433641,3
.8346525933,1.9916368917\C,-2.9230232355,4.6561708476,2.578192055\H,-2
.8129067662,5.0684612616,3.5762689569\H,-2.9025632932,5.4756477647,1.8
705192743\H,-3.8879213669,4.1738768437,2.505365522\C,-0.7263635474,2.4
775734031,4.3276275538\H,-1.0068387417,3.2771941655,5.007008164\H,-0.7
506223774,1.5388828755,4.8610573724\H,0.2882337175,2.6411681284,3.9925
066557\C,-3.0808476267,1.9416550625,3.6766836595\H,-2.9618482575,0.945
6537363,4.0816163882\H,-3.4507325104,2.5968099341,4.4574032151\H,-3.81
53159784,1.8993757096,2.8803640547\O,2.6857740994,-0.5578615471,-0.101
0672605\O,-0.8710454208,0.2627208505,2.6121735805\H,-0.6609971194,-1.2
737220492,-3.3098377945\H,0.4692366622,-0.0619675014,0.62428172\H,-2.8
667003962,1.7580064677,-1.3393844901\O,-2.697518753,0.4070393471,-3.47
084628\H,-2.4968879331,-0.2026616712,-4.1580982351\\Version=IA32L-G03R
evC.02\State=3-A\HF=-1365.7848681\RMSD=4.503e-06\RMSF=6.836e-05\Dipole
=0.3051947,-0.3692794,-0.2302358\PG=C01 [X(C20H28N4O5)]\\@
Job cpu time: 4 days 6 hours 10 minutes 16.3 seconds.
File lengths (MBytes): RWF= 376 Int= 0 D2E= 0 Chk= 39 Scr= 1
Normal termination of Gaussian 03 at Wed May 28 04:20:24 2012.
19) Molecule a7:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C20H29N5O4(3)\SND\13-Apr-2012\0
\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=800
)\\Optimization\\0,3\C,1.1757270972,0.96804781,-0.4156412691\C,1.18889
18972,2.318042119,-0.7470027244\C,0.0145821524,3.0355273139,-0.8382608
546\C,-1.1879966623,2.4210020078,-0.5476182009\C,-1.2170473297,1.09695
81125,-0.1451189102\C,-0.044256165,0.3419520603,-0.1184641177\H,2.1223
464704,2.8042308584,-0.9516328496\C,-2.5271127261,0.4942962756,0.19299
50226\C,-4.0989629733,-0.803554493,1.267689395\C,-4.7280348846,-0.0641
267408,0.0425592754\C,2.4614658077,0.2491465207,-0.3657983429\C,4.1140
791023,-1.3547989661,-0.5245388265\C,4.8040159323,-0.0009813791,-0.165
2883277\N,3.6128857464,0.7743782425,0.2303137029\N,2.7306665953,-0.898
1936271,-0.8426562049\N,-2.9114610506,0.0522530783,1.4592464628\N,-3.5
056187374,0.4646429083,-0.6125073605\O,3.6726553647,1.886974716,0.7872
073177\O,-3.5699961776,0.9650121117,-1.7985454024\C,-5.4981868247,-0.9
37806424,-0.9408123783\H,-6.3464843027,-1.3963414695,-0.4405307724\H,-
5.8595816593,-0.3232000552,-1.7527768623\H,-4.8795178419,-1.7154460957
,-1.3670950769\C,-5.5738506126,1.1584146245,0.4213586517\H,-5.74894125
82,1.7391325565,-0.4750271324\H,-6.5296966254,0.8525367581,0.832550045
8\H,-5.0683215617,1.7851223637,1.1466163945\C,-3.6830254936,-2.2460633
202,0.9388909625\H,-3.1392491334,-2.6680401298,1.7755622178\H,-4.55714
88967,-2.8639473793,0.7712369634\H,-3.0527216971,-2.3031317265,0.05884
7591\C,-4.9525136816,-0.802324476,2.5321744262\H,-5.8776436234,-1.3479
767849,2.3693293081\H,-4.4097918966,-1.2918346084,3.3325539552\H,-5.18
94361205,0.2011283563,2.8564505052\C,5.4400251047,0.7090015924,-1.3687
160108\H,5.7346781464,1.7079134522,-1.0684006397\H,6.3233814,0.1825422
237,-1.7102442207\H,4.7487816668,0.7945262925,-2.1995161936\C,5.806082
2476,-0.0625184747,0.9830508798\H,6.6372801449,-0.7061579715,0.7137436
48\H,6.1955961893,0.9286586185,1.1771026955\H,5.3608060151,-0.43153692
93,1.8963832223\C,4.6969989142,-2.0843665406,-1.7298712491\H,5.7322224
48,-2.3440481622,-1.5302244528\H,4.1363485732,-2.9906846154,-1.9047421
834\H,4.6519968872,-1.4890640346,-2.6309437678\C,3.9798587322,-2.32607
37041,0.6547139394\H,3.3236267801,-3.1346681003,0.3606766706\H,4.94492
14192,-2.7421788817,0.9198215942\H,3.5574199975,-1.8440444941,1.529132
3458\O,-1.9423843093,-0.4310936067,2.2943638772\O,1.930004356,-1.69724
2745,-1.4551800508\H,-2.1120727924,2.9579878316,-0.6367305493\H,0.0371
191402,4.0677471004,-1.1335252113\N,-0.1525073863,-1.0077453609,0.2267
157942\H,0.4873985117,-1.5520438561,-0.3461735695\H,-1.3877442287,-1.0
223751232,1.7991955874\\Version=IA64L-G03RevC.02\State=3-A\HF=-1345.92
21208\RMSD=5.365e-06\RMSF=7.400e-05\Dipole=2.3562205,-0.4474952,0.8633
099\PG=C01 [X(C20H29N5O4)]\\@
Job cpu time: 2 days 0 hours 51 minutes 29.6 seconds.
File lengths (MBytes): RWF= 387 Int= 0 D2E= 0 Chk= 42 Scr= 1
Normal termination of Gaussian 03 at Fri Apr 13 10:39:26 2012.
20) Molecule b7:
1\1\GINC-COMPUTE-0-25\FOpt\ROHF\6-311G(d,p)\C20H29N5O4(3)\SNDUTTA\03-A
pr-2012\0\\# opt rohf/6-311g(d,p) geom=connectivity scf=(conver=5,maxc
ycle=800)\\Optimization\\0,3\C,1.2251240959,1.3229837606,-0.3287171192
\C,1.1961484053,2.690772135,-0.6324341881\C,-0.0511012823,3.3105481119
,-0.74521624\C,-1.2184484937,2.6097989971,-0.5709410191\C,-1.193209000
3,1.2434482481,-0.2877649627\C,0.0404409919,0.6205872758,-0.1656147665
\C,-2.4208798386,0.4622440617,-0.1268401058\C,-3.9638429488,-1.2511318
448,-0.2059152377\C,-4.5852218225,-0.0987752868,0.6377930271\C,2.47478
72854,0.5772148499,-0.1016287137\C,4.078954541,-0.7675946671,0.8685299
902\C,4.4762713301,-0.5658643401,-0.6256305598\N,3.5846394207,0.561078
2869,-0.9616495658\N,2.7041405673,-0.1878565091,0.8896770769\N,-2.5587
31318,-0.7841665438,-0.3500081647\N,-3.6591274379,0.9938690896,0.27693
47632\O,3.5933015854,1.1099733291,-2.0777461274\O,-3.7906887618,2.1401
432434,0.7530624541\C,-6.0188714716,0.27971457,0.278741836\H,-6.685594
7331,-0.5526094495,0.4811376061\H,-6.3330341675,1.1190405929,0.8867582
018\H,-6.1198350105,0.5611353401,-0.7603262722\C,-4.4745656053,-0.3166
640313,2.1537433453\H,-4.7640360337,0.5955917462,2.6610798075\H,-5.134
1895125,-1.1125674271,2.4790540779\H,-3.4624434926,-0.5627722487,2.453
1643641\C,-4.5177699489,-1.3598712229,-1.6324272401\H,-3.8727367529,-2
.020256446,-2.1962252911\H,-5.5217808619,-1.7695646344,-1.6255522934\H
,-4.5374383486,-0.3975391309,-2.1313594121\C,-3.9795869207,-2.62559091
02,0.4550429786\H,-5.0057026917,-2.9335402149,0.6342346505\H,-3.508167
0913,-3.3406178693,-0.2027919433\H,-3.4413456241,-2.6345137054,1.39244
32658\C,4.0875014927,-1.7412315418,-1.5339100561\H,4.2315798493,-1.447
0927321,-2.56640082\H,4.7096394914,-2.6056226188,-1.3337251345\H,3.049
500466,-2.0250548027,-1.4059028723\C,5.9327252785,-0.1851673384,-0.872
507522\H,6.5856119754,-0.9923638508,-0.5561427221\H,6.087583388,-0.020
6696468,-1.9314361636\H,6.2156896092,0.7163114382,-0.3467195102\C,4.02
66522693,-2.2169296811,1.33925507\H,5.0124441798,-2.6639902075,1.24983
37722\H,3.7217467838,-2.2435920555,2.3748625682\H,3.3207011714,-2.8066
33966,0.7716052839\C,4.896484366,0.0705535784,1.8593645984\H,4.4038061
284,0.0340489967,2.8217520306\H,5.8994767573,-0.3280284741,1.962822659
8\H,4.9617509138,1.1079266157,1.5515057044\O,-1.6784654279,-1.60666331
65,-0.7865205778\O,1.9541463473,-0.4189702528,1.8868017805\H,-2.151911
7377,3.1272428336,-0.6594123494\H,-0.0922490462,4.3609118908,-0.972377
0565\H,0.0785366466,-0.4209919138,0.0693332811\N,2.350372309,3.4421851
4,-0.7513751181\H,3.085565088,2.9992186296,-1.256155742\H,2.1929765887
,4.3691007399,-1.0780103771\\Version=EM64L-G09RevA.02\State=3-A\HF=-13
45.9555257\RMSD=5.516e-06\RMSF=2.203e-05\Dipole=0.2811976,0.1258436,-0
.4782948\Quadrupole=24.5428887,-5.8810793,-18.6618095,1.4853901,-1.548
5167,-5.179032\PG=C01 [X(C20H29N5O4)]\\@
Job cpu time: 1 days 3 hours 21 minutes 43.5 seconds.
File lengths (MBytes): RWF= 385 Int= 0 D2E= 0 Chk= 37 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 3 16:27:46 2012.
21) Molecule c7:
1\1\GINC-COMPUTE-0-114\FOpt\ROHF\6-311G(d,p)\C20H29N5O4(3)\SNDUTTA\11-
Apr-2012\0\\#p opt rohf/6-311g(d,p) geom=connectivity scf=(conver=5,ma
xcycle=900)\\Title Card Required\\0,3\C,-1.1922165103,0.9811823279,-0.
0528910749\C,-1.1950378674,2.3692153764,-0.0537607322\C,-0.0016081491,
3.0754394367,-0.0159151269\C,1.1933476768,2.3730591524,0.0227899242\C,
1.1933656726,0.9840258986,0.0387940075\C,0.0016140372,0.2758421917,-0.
0020208369\C,2.4635678465,0.2432322524,0.1054695908\C,4.0858417043,-1.
2895280672,0.6810009372\C,4.6434121281,-0.433480679,-0.4949375442\C,-2
.4616925602,0.2386820484,-0.1102336726\C,-4.0846670251,-1.2991483205,-
0.6703983592\C,-4.6443326779,-0.4279501935,0.493318773\N,-3.6707173369
,0.6819544732,0.4567390413\N,-2.6556970162,-0.8742944952,-0.6961715462
\N,2.6578060112,-0.8618922177,0.7060083693\N,3.672263887,0.6787676158,
-0.4676042225\O,-3.7422650285,1.6379829154,1.2553533473\O,3.743417843,
1.6260993149,-1.2771075314\C,6.0622675422,0.0946996889,-0.3072023558\H
,6.7641541548,-0.7318290874,-0.2578858203\H,6.3303270441,0.7148208674,
-1.1535670436\H,6.1621668084,0.6896334985,0.5901037024\C,4.5253732372,
-1.1178598061,-1.8644824108\H,4.7665318693,-0.398273417,-2.6373658513\
H,5.2171789535,-1.9483134683,-1.9427637484\H,3.5223466464,-1.485641365
9,-2.0470696091\C,4.6544123299,-0.9202455399,2.0569598213\H,4.04770070
18,-1.3983781869,2.8141625335\H,5.6770819256,-1.2668918553,2.154929341
1\H,4.6313836838,0.1499758504,2.2286444625\C,4.1602867383,-2.799774317
,0.4831568027\H,5.1984159613,-3.1035473831,0.3847305853\H,3.7301250513
,-3.2924049843,1.3425023702\H,3.6146944448,-3.1249903894,-0.3914653335
\C,-4.5324984861,-1.0963987364,1.871217942\H,-4.7753834024,-0.36748510
1,2.6347699713\H,-5.2259779477,-1.924731619,1.9565640914\H,-3.53078071
26,-1.463795932,2.0616759545\C,-6.0613533377,0.1010384333,0.2942781578
\H,-6.764763847,-0.7245707186,0.2518758446\H,-6.3312179591,0.731398555
7,1.1324828213\H,-6.1566126132,0.6857775564,-0.6101701513\C,-4.1625491
31,-2.8067542079,-0.4546771471\H,-5.2015725534,-3.1074040419,-0.356132
962\H,-3.7305687258,-3.3103448554,-1.306712741\H,-3.6204140365,-3.1226
466749,0.4255071182\C,-4.6479934167,-0.9451880951,-2.0525649571\H,-4.0
401709083,-1.4339442799,-2.8020380593\H,-5.6711825909,-1.2906241654,-2
.1494237563\H,-4.6216408592,0.1227311415,-2.2373612513\O,1.8267487447,
-1.5423607718,1.3902096295\O,-1.8237201437,-1.5649885291,-1.3676693098
\H,2.1200620803,2.9125113395,0.0300218882\H,0.0026658627,-0.7912206138
,0.0057239091\H,-2.1221187587,2.907151264,-0.0813238531\N,-0.006787677
3,4.4738067768,-0.0732319953\H,-0.8214825568,4.890292835,0.3207845599\
H,0.8162042484,4.8967843047,0.295168506\\Version=EM64L-G09RevA.02\Stat
e=3-A\HF=-1345.9510483\RMSD=8.337e-06\RMSF=1.761e-05\Dipole=-0.0034412
,0.4390083,0.422463\Quadrupole=25.981594,-7.6465641,-18.3350299,0.1303
452,1.9128932,4.577288\PG=C01 [X(C20H29N5O4)]\\@
Job cpu time: 0 days 7 hours 59 minutes 53.2 seconds.
File lengths (MBytes): RWF= 385 Int= 0 D2E= 0 Chk= 37 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 11 11:43:31 2012.
22) Molecule a8:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C26H32N4O4(3)\SND\05-Apr-2012\0
\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=900
)\\Title Card Required\\0,3\C,1.1794494143,1.4806412972,0.1494543792\C
,1.1747541468,2.8658725444,0.1396915786\C,-0.005345365,3.5609156728,-0
.0290618008\C,-1.1834954826,2.8596717458,-0.1862619516\C,-1.1840133114
,1.4746049536,-0.1731724777\C,-0.0012375669,0.7578914464,-0.0058980853
\C,-2.4890432442,0.7884913648,-0.306224595\C,-4.4180714073,-0.10193686
67,-1.1769583638\C,-4.4419901514,-0.3392170113,0.3700268119\C,2.486912
5611,0.801384033,0.2935357281\C,4.4216650093,-0.0624859092,1.176794325
3\C,4.4398496233,-0.3355625508,-0.3640779996\N,3.3493425937,0.56729797
22,-0.7814591214\N,3.0283164581,0.4345883392,1.3771644575\N,-3.0279143
195,0.4011354585,-1.3839180786\N,-3.3513402726,0.5704636539,0.77204530
25\O,2.9954104145,0.6974164225,-1.9719923543\O,-2.9985674751,0.7219909
298,1.9604354525\C,-5.7416108245,0.0479881311,1.0699042998\H,-6.555097
1267,-0.5813989095,0.7228574286\H,-5.6315253038,-0.1011083178,2.136910
6571\H,-6.0060855624,1.0828228259,0.9021287539\C,-4.0408137284,-1.7618
341011,0.7841707986\H,-3.9163123062,-1.7888148858,1.860007927\H,-4.810
4862845,-2.4750370821,0.5118336615\H,-3.1062221266,-2.0676236263,0.330
838878\C,-5.3404043608,1.0246646238,-1.658741586\H,-5.0849641722,1.258
8245636,-2.6835440519\H,-6.3786744033,0.7154505224,-1.6167725688\H,-5.
2223104678,1.9240368606,-1.0648989375\C,-4.6388360022,-1.3450253604,-2
.0318708308\H,-5.6297168598,-1.7469875118,-1.8423974993\H,-4.562834256
6,-1.0756525024,-3.0751786793\H,-3.9054226999,-2.1134868875,-1.8320926
907\C,4.0333415702,-1.7661664637,-0.7441164875\H,3.9113339661,-1.81898
45293,-1.819278463\H,4.7991881519,-2.4758447314,-0.4524247068\H,3.0963
37253,-2.0566368877,-0.2858028844\C,5.7376999791,0.0325192079,-1.07739
58546\H,6.5513116139,-0.5897455218,-0.718011742\H,5.6238101034,-0.1419
191473,-2.14014486\H,6.0044014332,1.0706475391,-0.9353276437\C,4.65648
27787,-1.2831008282,2.0598427576\H,5.6487673021,-1.6830106264,1.873362
8727\H,4.5855971166,-0.9891917384,3.0968672764\H,3.9269265009,-2.06094
21859,1.8835689411\C,5.3364090647,1.0831310717,1.6271037818\H,5.093650
9211,1.3296659721,2.652082725\H,6.3778903185,0.7867154221,1.5736997635
\H,5.1974287661,1.9716624084,1.0215620922\O,-2.5541448646,0.484102444,
-2.5667235849\O,2.555881921,0.5364464144,2.559006627\H,-2.1105966301,3
.3867573498,-0.3190165767\H,2.1003425946,3.3977205765,0.2637059616\H,-
0.0069708894,4.6349953091,-0.0379979472\C,0.0004971558,-0.7400823852,0
.0064802336\C,-0.283667057,-1.449073925,-1.1558498621\C,0.2879636427,-
1.4286197248,1.1803384177\C,-0.2758834718,-2.8346746345,-1.1416742595\
H,-0.5277302925,-0.917270099,-2.057256313\C,0.2852936578,-2.8142602279
,1.189369133\H,0.5305585215,-0.8809561702,2.0726527655\C,0.0058428322,
-3.5189541557,0.0296482931\H,-0.4909041607,-3.3754734224,-2.0461457891
\H,0.502526885,-3.3391229727,2.1026640093\H,0.0078141342,-4.5948309339
,0.0385722931\\Version=IA64L-G03RevC.02\State=3-A\HF=-1520.4920304\RMS
D=4.817e-06\RMSF=6.301e-05\Dipole=-0.0003112,-0.7767895,0.0055228\PG=C
01 [X(C26H32N4O4)]\\@
Normal termination of Gaussian 03 at Thu Apr 5 01:47:57 2012.
23) Molecule b8:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C26H32N4O4(3)\SND\19-Apr-2012\0
\\# OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=800)
\\Optimization\\0,3\C,0.6586084633,0.6026605763,0.0985454031\C,0.66920
35436,1.9939782118,0.1405275886\C,-0.5496465599,2.6564244257,0.0430167
783\C,-1.7391927665,1.9675589067,-0.0655173138\C,-1.7446388196,0.57492
84787,-0.0879379734\C,-0.5294079071,-0.0970327239,-0.0175604592\C,-2.9
949293532,-0.1897701368,-0.2039084641\C,-4.5343958414,-1.8175693303,-0
.7614859284\C,-5.245511812,-0.8051591677,0.1822832671\C,1.9029126264,-
0.1994005937,0.1046312987\C,3.676843256,-1.5079451137,0.7530002992\C,3
.530698799,-1.6358516918,-0.800701342\N,2.6229289472,-0.500697635,-1.0
537002425\N,2.43660045,-0.7557138173,1.1086056623\N,-3.1150791315,-1.3
804076926,-0.6425861646\N,-4.2707815381,0.303727536,0.1294128021\O,2.2
35963114,-0.1802438355,-2.1960154182\O,-4.4537276326,1.3521183397,0.78
18487417\C,-6.6179790318,-0.3273136394,-0.28192803\H,-7.3126798301,-1.
160851214,-0.3092721394\H,-6.9993256318,0.4066129202,0.4170378906\H,-6
.5826975126,0.1283582284,-1.2617403653\C,-5.3309082589,-1.2780513382,1
.6406785292\H,-5.6733498065,-0.4555599555,2.256537698\H,-6.0345785143,
-2.0959372829,1.7411176065\H,-4.3679365329,-1.6032727273,2.0172481428\
C,-4.8954947966,-1.6613111959,-2.2443734307\H,-4.1912460103,-2.2386248
052,-2.8282303878\H,-5.8967604909,-2.0305298336,-2.4359044577\H,-4.837
5701183,-0.6279458164,-2.5667809202\C,-4.6535094587,-3.2829320201,-0.3
564624987\H,-5.698630805,-3.5780789747,-0.3628521454\H,-4.1126815478,-
3.8932061569,-1.0644291461\H,-4.2422859092,-3.471153086,0.6253815444\C
,2.8094248746,-2.9142618132,-1.2515069506\H,2.6005005989,-2.8417176136
,-2.311979392\H,3.4271808624,-3.7889089849,-1.0834284164\H,1.867016060
1,-3.0525964771,-0.7346221509\C,4.8229040554,-1.4717967619,-1.59519723
\H,5.5145112995,-2.2730707417,-1.3542818021\H,4.6011599848,-1.52434834
08,-2.653941337\H,5.3048864042,-0.5238955221,-1.4006204188\C,3.6956960
985,-2.8275348596,1.5178552057\H,4.5584711542,-3.4133391784,1.21489084
54\H,3.7647744357,-2.6220926889,2.5760518744\H,2.800646203,-3.41064122
55,1.3517138711\C,4.8530838656,-0.6356726212,1.2051036015\H,4.74728132
42,-0.4427861977,2.2644462396\H,5.7931792393,-1.1490233584,1.036279058
9\H,4.8751498353,0.3148572057,0.6868448351\O,-2.1999933003,-2.15410884
11,-1.0855752349\O,2.0847890183,-0.6532966077,2.3331546398\H,-2.656602
6376,2.5155463319,-0.1166366686\H,-0.5660520303,3.7298408992,0.0798488
337\H,-0.5201417277,-1.1649672638,-0.0710997966\C,1.9249888074,2.78131
57138,0.3126426436\C,2.2862049871,3.7463203633,-0.621151284\C,2.724307
9963,2.5874963224,1.4340943923\C,3.4288779731,4.5051887901,-0.43954456
65\H,1.6798603724,3.891773939,-1.4971546819\C,3.8633071649,3.354978747
6,1.6160973529\H,2.4532684062,1.840057199,2.1590251401\C,4.2183307448,
4.3134868851,0.6822704207\H,3.7018327144,5.242973713,-1.1728027672\H,4
.468980894,3.2046015398,2.4920164027\H,5.1032367253,4.9074078031,0.827
0829227\\Version=IA64L-G03RevC.02\State=3-A\HF=-1520.4982924\RMSD=4.65
5e-06\RMSF=3.314e-05\Dipole=-0.4566859,-0.3330795,-0.6464858\PG=C01 [X
(C26H32N4O4)]\\@
Normal termination of Gaussian 03 at Thu Apr 19 14:08:35 2012.
24) Molecule c8:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C26H32N4O4(3)\SND\21-Apr-2012\0
\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=800
)\\Title Card Required\\0,3\C,-1.1982788192,0.1253501094,0.0175462973\
C,-1.1936206599,1.5151557529,0.0032596793\C,0.0000368923,2.2230109748,
-0.0062126185\C,1.1939947636,1.5152798949,-0.0111967862\C,1.198848513,
0.1254787311,-0.0162884275\C,0.0002050897,-0.5746233619,0.0031308877\C
,2.4629982781,-0.6271047583,-0.0363009659\C,4.0132760527,-2.3083872489
,-0.334010848\C,4.7825019035,-1.0404775108,0.1483447312\C,-2.462742814
4,-0.6265990524,0.0416156419\C,-4.0149406042,-2.30343035,0.3527325418\
C,-4.7812439151,-1.0417865358,-0.1505761823\N,-3.6377347007,-0.2373425
099,-0.616851113\N,-2.6638311392,-1.7361273979,0.6329803753\N,2.660746
4098,-1.7444308763,-0.6143097001\N,3.6416170726,-0.2300100681,0.610326
6216\O,-3.7688405386,0.8161935866,-1.2646320108\O,3.7750556686,0.82690
83236,1.2519416365\C,5.7708269935,-1.2686758264,1.287696906\H,6.564083
6658,-1.9337497815,0.9613349142\H,6.2168175644,-0.3249147111,1.5747375
08\H,5.2968440496,-1.6939750785,2.1612155016\C,5.4715648573,-0.2646519
778,-0.9836098953\H,5.8204910146,0.6843124488,-0.5931025242\H,6.325880
0048,-0.8101922602,-1.3671649943\H,4.7941000763,-0.0646014855,-1.80595
4515\C,3.803999532,-3.3711472619,0.7520451367\H,3.0812989165,-4.090002
4618,0.3897355897\H,4.7332011546,-3.8861771003,0.9689553625\H,3.421257
0486,-2.9399428313,1.6699151862\C,4.5615698412,-2.9633635603,-1.596747
1344\H,5.5762803968,-3.3063114959,-1.4170572537\H,3.9449900856,-3.8115
461059,-1.8546282088\H,4.5637692504,-2.2880704839,-2.441022127\C,-5.47
67990937,-0.251422764,0.9672200086\H,-5.8240943508,0.6920418931,0.5623
119002\H,-6.3328407943,-0.7924193404,1.3533497264\H,-4.8038923992,-0.0
400879713,1.790514673\C,-5.7632181199,-1.2846433583,-1.2925327634\H,-6
.5587220254,-1.9450943341,-0.9622165302\H,-6.207063578,-0.344461308,-1
.5942868296\H,-5.2844052279,-1.7213971748,-2.1577100723\C,-4.569935762
8,-2.9413297577,1.6212339913\H,-5.5832450625,-3.2878528836,1.440419433
3\H,-3.9539774967,-3.7851528951,1.8943908518\H,-4.5777988099,-2.254329
0106,2.4559869383\C,-3.7997535365,-3.3807980625,-0.7176972181\H,-3.080
406069,-4.0955922752,-0.3410379065\H,-4.7281675652,-3.8975117822,-0.93
39578392\H,-3.4102949114,-2.9622916491,-1.6386090495\O,1.8326696916,-2
.4359563867,-1.2919939607\O,-1.8391846556,-2.4188515485,1.3233683945\H
,2.1202275413,2.0527650595,0.0096911222\H,0.0006099396,-1.6425410556,0
.0063658964\H,-2.1201234009,2.0522078112,-0.0213383674\C,0.0000407775,
3.7146106899,-0.0109784868\C,-0.8019049567,4.429231631,0.8731628514\C,
0.8020986656,4.423442499,-0.8997062087\C,-0.8027772642,5.8131109893,0.
8682389184\H,-1.4138103782,3.9007440165,1.5820845956\C,0.8031836606,5.
8073109524,-0.9037098885\H,1.4139436742,3.89030325,-1.6051731774\C,0.0
002439172,6.5076833773,-0.019983889\H,-1.4249937279,6.34746584,1.56397
51757\H,1.425490988,6.3370869332,-1.6028584999\H,0.000320452,7.5829670
963,-0.0234199172\\Version=IA64L-G03RevC.02\State=3-A\HF=-1520.5003814
\RMSD=2.881e-06\RMSF=8.934e-05\Dipole=0.003124,0.228309,-0.0102894\PG=
C01 [X(C26H32N4O4)]\\@
Normal termination of Gaussian 03 at Sat Apr 21 22:19:01 2012.
25) Molecule a9:
1\1\GINC-DAVIDSON\FOpt\ROHF\6-311G(d,p)\C21H30N4O4(3)\SNDATTA\03-Jul-2
008\0\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCL
E=800)\\Optimization\\0,3\C,-0.0190710662,3.0670530576,0.2111644826\C,
1.1767065833,2.3826706558,0.1945750407\C,1.1983877227,0.9951203258,0.1
169212566\C,0.0157549326,0.2535010707,0.1211588576\C,-1.18687105,0.966
506523,0.1427881642\C,-1.1985622342,2.3530261313,0.1639830122\H,-0.032
458212,4.1397565856,0.2610114051\H,2.1067304593,2.9138931178,0.2541663
998\H,-2.1381396073,2.8740264114,0.1597471301\C,-2.4972786471,0.282525
5308,0.1294381916\C,-4.3082143342,-1.0536114797,0.6185877439\C,-4.7653
447646,-0.018147104,-0.4572373726\C,2.5328602328,0.3700046562,0.011986
0558\C,4.2526672755,-1.066293316,-0.7393976046\C,4.792766099,-0.003297
8536,0.2708219952\N,3.5274587356,0.6140226421,0.7654113582\N,2.9359790
615,-0.4718493566,-1.0302397411\N,-2.9700131679,-0.5121926485,1.000265
899\N,-3.4452963337,0.4795753865,-0.8845458663\O,-2.4052934908,-0.9382
694419,2.0615506892\O,-3.2963720159,1.2888743779,-1.820167623\O,3.5702
838785,1.3881245859,1.7770736126\O,2.1895981333,-0.8589762166,-1.94668
78098\C,-5.5456393787,1.1706687153,0.1219104764\H,-5.6673518131,1.9186
353521,-0.652748806\H,-6.5294363123,0.8650246031,0.4582287233\H,-5.025
0115681,1.6274518968,0.956029101\C,-5.5269548345,-0.5990013826,-1.6446
988455\H,-6.4655016676,-1.0299218298,-1.3106051795\H,-5.7501823617,0.1
910945586,-2.3506888068\H,-4.9590757402,-1.3592994529,-2.1626256034\C,
-5.1903164113,-1.138835848,1.8593840361\H,-6.1878997671,-1.4605946059,
1.575108602\H,-4.7708979411,-1.8596251988,2.5454665015\H,-5.2611602265
,-0.1929796842,2.377878049\C,-4.0549841819,-2.462426494,0.0686611793\H
,-3.5451914555,-3.0395107955,0.8287798648\H,-4.9911098174,-2.953439681
6,-0.1720727042\H,-3.4341347503,-2.4437308756,-0.8196945991\C,5.577165
9718,-0.5611803038,1.4535013895\H,6.4704426185,-1.0642677534,1.0952465
01\H,5.8677701876,0.2528429315,2.1009316133\H,4.9942750613,-1.25732916
67,2.0403510201\C,5.5841575965,1.1383272645,-0.3795230303\H,5.73253096
01,1.9137512938,0.3596650671\H,6.5518941311,0.7887504724,-0.7210183978
\H,5.0531989201,1.5676057384,-1.221845751\C,4.0181220121,-2.4504821351
,-0.1178614425\H,3.4767507793,-3.0647215134,-0.8281748445\H,4.95876859
31,-2.9395217076,0.1076580848\H,3.4357105039,-2.3927955878,0.793924586
3\C,5.0619442421,-1.2187603138,-2.0241509151\H,6.0592293407,-1.5798214
694,-1.7936782888\H,4.5807562039,-1.9425801596,-2.6696248847\H,5.14515
08686,-0.2889110732,-2.5692201428\C,0.0034208429,-1.2554978842,0.12109
68413\H,-0.6629345204,-1.6070733822,0.8972500018\H,-0.3247652174,-1.63
20629061,-0.8424643213\H,0.9851125889,-1.6607836233,0.3139701058\\Vers
ion=IA32L-G03RevC.02\State=3-A\HF=-1329.9426217\RMSD=2.502e-06\RMSF=4.
906e-05\Dipole=-0.5071164,-0.8150014,-1.3763423\PG=C01 [X(C21H30N4O4)]
\\@
Job cpu time: 8 days 2 hours 54 minutes 7.4 seconds.
File lengths (MBytes): RWF= 366 Int= 0 D2E= 0 Chk= 41 Scr= 1
Normal termination of Gaussian 03 at Thu Jul 3 14:32:28 2008.
26) Molecule b9:
1\1\GINC-PAULING\FOpt\ROHF\6-311G(d,p)\C21H30N4O4(3)\SND\06-May-2012\0
\\#P OPT ROHF/6-311G(D,P) GEOM=CONNECTIVITY SCF=(CONVER=5,MAXCYCLE=800
)\\Optimization\\0,3\C,-0.1278366791,3.1767906921,-0.4126761742\C,1.11
209396,2.5531312808,-0.3672620369\C,1.1312728706,1.1690193313,-0.17409
77346\C,-0.0483367546,0.4518981997,-0.0559322593\C,-1.2808104701,1.090
4933845,-0.1031837975\C,-1.3070373739,2.4717924662,-0.2894826349\H,-0.
1725553455,4.240120273,-0.5623024812\H,-2.2492794482,2.973861159,-0.35
7861927\C,-2.5356128365,0.3353071661,0.0164103765\C,-3.9645981781,-1.5
276322666,0.3218998966\C,-4.7726783303,-0.244556209,-0.0345739187\C,2.
3943279019,0.4120300268,-0.0834201049\C,3.8304696156,-1.4427723471,-0.
3523236452\C,4.4985655818,-0.3191331569,0.5018810026\N,3.3435829101,0.
5961584404,0.7411328509\N,2.7015336212,-0.6769675423,-0.9109407357\N,-
2.6696366017,-0.9081028745,0.6549596158\N,-3.6805116312,0.6947972815,-
0.4160883708\O,-1.7515037828,-1.5270488411,1.2199183922\O,-3.989253284
,1.7711796891,-1.0313753515\O,3.4337100586,1.4879431459,1.6480636946\O
,1.9179421385,-1.1437992763,-1.7591344218\C,-5.4867035451,0.4042372159
,1.1579009871\H,-5.8236523651,1.3873961157,0.857759387\H,-6.3462877745
,-0.1843243984,1.4582303684\H,-4.8264817576,0.5165554196,2.0104400702\
C,-5.7462990629,-0.3903731858,-1.1989968508\H,-6.4980613085,-1.1345068
185,-0.9527071566\H,-6.234246222,0.5562990101,-1.3765794026\H,-5.24982
34618,-0.6826294036,-2.1136741537\C,-4.4954675678,-2.3263784006,1.5082
103989\H,-5.4877385074,-2.7041418572,1.2831796676\H,-3.8461334076,-3.1
716315932,1.6965343056\H,-4.5447181734,-1.7347571219,2.4116593795\C,-3
.7324142227,-2.4677913932,-0.8697532051\H,-3.0179083668,-3.2288768515,
-0.5783041197\H,-4.6525668738,-2.958851014,-1.1643667612\H,-3.33290154
09,-1.9404204212,-1.7282049733\C,5.0699582437,-0.7714437674,1.84118140
95\H,5.8573539114,-1.5002569733,1.6728332036\H,5.4852230545,0.08105648
85,2.3578845838\H,4.3166514228,-1.2096765275,2.4805668292\C,5.54645014
56,0.5076772252,-0.2528679565\H,5.7832755289,1.3815509137,0.3396074233
\H,6.4530693796,-0.0675754537,-0.4029895771\H,5.1815161206,0.838275772
8,-1.2185154612\C,3.2441282269,-2.5889932672,0.48441034\H,2.650305936,
-3.2241841128,-0.1622470772\H,4.0298260152,-3.1910550763,0.9256672163\
H,2.6040515918,-2.2229103883,1.2789988579\C,4.6938661825,-2.0159821009
,-1.4717719325\H,5.5636254041,-2.5126353979,-1.0534606589\H,4.12238896
59,-2.747539171,-2.0290403313\H,5.0265813205,-1.2544886469,-2.16332710
14\H,0.0003040026,-0.6066850589,0.0813178518\C,2.3735792648,3.35557054
64,-0.5485380895\H,2.9911535833,3.2809299219,0.3378984939\H,2.94583224
66,2.9815823913,-1.3934895608\H,2.1377551046,4.3947753014,-0.740813346
8\\Version=IA64L-G03RevC.02\State=3-A\HF=-1329.9517299\RMSD=4.131e-06\
RMSF=5.546e-05\Dipole=0.2676292,-1.9582718,-0.1475255\PG=C01 [X(C21H30
N4O4)]\\@
Job cpu time: 1 days 22 hours 56 minutes 16.4 seconds.
File lengths (MBytes): RWF= 361 Int= 0 D2E= 0 Chk= 43 Scr= 1
Normal termination of Gaussian 03 at Sun May 6 13:27:17 2012.
27) Molecule c9:
1\1\GINC-COMPUTE-0-101\FOpt\ROHF\6-311G(d,p)\C21H30N4O4(3)\SNDUTTA\12-
Apr-2012\0\\#p opt rohf/6-311g(d,p) geom=connectivity scf=(conver=5,ma
xcycle=800)\\Optimization\\0,3\C,-0.0023370136,3.2982418291,0.00215626
27\C,1.1916792312,2.5937628159,0.011315932\C,1.1999630274,1.2020045339
,-0.0090969557\C,-0.000973345,0.5033263497,-0.0066983568\C,-1.20086817
19,1.2000355887,0.001439355\C,-1.1941274449,2.5941190864,-0.0087023222
\H,-2.1296058527,3.1142564463,-0.0385532345\C,-2.4833310089,0.47895917
05,0.0021564673\C,-3.9710431765,-1.3573078957,0.1084250748\C,-4.725304
577,-0.032284986,-0.214523295\C,2.4827804227,0.4816301115,-0.004852327
2\C,3.9711485426,-1.3539451276,-0.1106855008\C,4.7230928305,-0.0306954
621,0.2250744084\N,3.5853871462,0.8985677612,0.4800264566\N,2.68842840
41,-0.7884411837,-0.5642927448\N,-2.6850933115,-0.794367262,0.55599451
93\N,-3.5894130357,0.8982519151,-0.4727646847\O,-1.8192762295,-1.46327
39473,1.1465529204\O,-3.8323038416,2.0183602007,-1.0374076364\O,3.8241
131348,2.0159259743,1.0520647782\O,1.8266139178,-1.4535565135,-1.16495
31168\C,-5.4928947964,0.5627664463,0.9725903089\H,-5.7873479937,1.5714
496036,0.7153336999\H,-6.3829834006,-0.0185303112,1.1855490543\H,-4.88
19566601,0.604235534,1.8672696961\C,-5.6305266768,-0.0797167797,-1.440
5083505\H,-6.4139519345,-0.8157035313,-1.2851956898\H,-6.083308378,0.8
894818807,-1.5874351217\H,-5.0873587328,-0.3303133104,-2.3409139404\C,
-4.5925311968,-2.2119624975,1.2085342691\H,-5.5777564034,-2.5481952434
,0.9014915491\H,-3.9760052195,-3.084533585,1.3820970769\H,-4.683051856
,-1.6754664054,2.1427223845\C,-3.6891463535,-2.2288946981,-1.123909891
7\H,-3.0103561348,-3.0245708216,-0.8394705047\H,-4.6008030608,-2.67684
67011,-1.5020194925\H,-3.2269440749,-1.6608512358,-1.9229158102\C,5.61
91537347,-0.084910676,1.4574960381\H,6.4037653274,-0.8200109886,1.3039
924538\H,6.0707716431,0.8834789869,1.6131339619\H,5.0692799998,-0.3404
839639,2.3524238268\C,5.499534942,0.5707039559,-0.9530353346\H,5.79214
0638,1.5779470988,-0.6881345326\H,6.3911294109,-0.0095451075,-1.162524
6818\H,4.8952796554,0.6171040938,-1.8520070159\C,3.6804379392,-2.23241
27475,1.1147002449\H,3.0037054266,-3.0264554687,0.82095147\H,4.5893504
819,-2.6825110411,1.4968494048\H,3.2124873288,-1.6688372224,1.91352802
05\C,4.6005426463,-2.2024308703,-1.211071034\H,5.5834492119,-2.5405822
08,-0.8987522626\H,3.9851777959,-3.0738908761,-1.3940760525\H,4.697963
0484,-1.6606613179,-2.1415120414\H,-0.0001422956,-0.5626037632,-0.0078
538135\H,2.1263638066,3.1150892345,0.0520262219\C,0.0035375457,4.80930
92366,-0.0167768869\H,0.8025420479,5.2020388212,0.6024125478\H,0.15151
9026,5.1822721359,-1.0267449086\H,-0.9361028868,5.207715198,0.34771428
66\\Version=EM64L-G09RevA.02\State=3-A\HF=-1329.9538915\RMSD=2.226e-06
\RMSF=1.006e-05\Dipole=0.0107637,-1.9650343,-0.0084192\Quadrupole=16.8
567585,-6.0818049,-10.7749536,0.1040436,-8.44849,-0.0971781\PG=C01 [X(
C21H30N4O4)]\\@
Job cpu time: 1 days 23 hours 5 minutes 44.0 seconds.
File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 38 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 12 16:21:34 2012.
2. Tables of computed total energies and <S2> values with B3LYP, B3LYP-D3 and M062X/6-311+G(d,p) scheme.
Table S1. Calculatedenergies and <S2 at UB3LYP/6-311+G(d,p) level.
Energy (S2) in a.u.Diradical / BS / T
Unsubstituted / 1299.0088363 (1.071622) / 1299.0089470 (2.078245)
1a / 1487.6244856 (1.069849) / 1487.6245171 (2.071647)
1b / 1487.6305535 (1.067333) / 1487.6306235 (2.071524)
1c / 1487.6408588 (1.072854) / 1487.6409655 (2.079275)
2a / 1398.2617203 (1.065728) / 1398.2617628 (2.068029)
2b / 1398.2689499 (1.067319) / 1398.2690090 (2.070472)
2c / 1398.2726325 (1.067716) / 1398.2727328 (2.073899)
3a / 1758.6099274 (1.065228) / 1758.6099163 (2.064827)
3b / 1758.6214600 (1.067609) / 1758.6215026 (2.069908)
3c / 1758.6299757 (1.072765) / 1758.6300901 (2.079655)
4a / 1503.5457952 (1.067558) / 1503.5458232 (2.069246)
4b / 1503.5547180 (1.069430) / 1503.5547727 (2.072831)
4c / 1503.5618910 (1.067875) / 1503.5619953 (2.074062)
5a / 3872.5292505 (1.065280) / 3872.5292597 (2.065815)
5b / 3872.5408876 (1.067943) / 3872.5409257 (2.070078)
5c / 3872.5463222 (1.067435) / 3872.5464279 (2.073677)
6a / 1374.2566758 (1.055040) / 1374.2566929 (2.056045)
6b / 1374.2596085 (1.070370) / 1374.2596923 (2.074748)
6c / 1374.2512027 (1.068554) / 1374.2512938 (2.073675)
7a / 1354.3616717 (1.060900) / 1354.3616896 (2.061982)
7b / 1354.3859776 (1.069196) / 1354.3860486 (2.072881)
7c / 1354.3808127 (1.068317) / 1354.3809016 (2.073098)
8a / 1530.1218168 (1.094037) / 1530.1218043 (2.093781)
8b / 1530.1108993 (1.065886) / 1530.1109079 (2.066589)
8c / 1530.1175477 (1.007154) / 1530.1176373 (2.076571)
9a / 1338.3249780 (1.066284) / 1338.3250003 (2.067560)
9b / 1338.3337335 (1.068054) / 1338.3337837 (2.070916)
9c / 1338.3364092 (1.071185) / 1338.3365175 (2.077465)
Table S2: Calculated exchange coupling constant (J) at UB3LYP-D3/6-311+G(d,p) level from ROHF/6-311G(d,p) level triplet optimized geometry.
Energy (<S2) in a.u.Diradical / T / BS
Unsubstituted / 1299.104238
2.078164 / 1299.104127
1.071481
1a / 1487.7310813
2.07163 / 1487.7310507
1.069849
1b / 1487.7334649
2.071572 / 1487.7333948
1.067333
1c / 1487.7408129
2.07929 / 1487.7407063
1.072855
2a / 1398.3579792
2.068025 / 1398.3579367
1.065728
2b / 1398.3647363
2.070586 / 1398.364677
1.067277
2c / 1398.36872
2.073898 / 1398.3686143
1.067646
3a / 1758.7068659
2.064841 / 1758.7068770
1.065188
3b / 1758.7187293
2.070012 / 1758.7186866
1.067575
3c / 1758.7266975
2.079686 / 1758.7265831
1.072764
4a / 1503.6497132
2.069245 / 1503.6496852
1.067558
4b / 1503.656039
2.072808 / 1503.6559843
1.06943
4c / 1503.6608479
2.074044 / 1503.6607436
1.067875
5a / 3872.6293496
2.065826 / 3872.6293404
1.06528
5b / 3872.6395187
2.070104 / 3872.6394805
1.067951
5c / 3872.6440164
2.073686 / 3872.6439107
1.067413
6a / 1374.3541551
2.056073 / 1374.3541382
1.055212
6b / 1374.3576301
2.074834 / 1374.3575462
1.070382
6c / 1374 .348469
2.07369 / 1374.3483778
1.068606
7a / 1354.463659
2.061982 / 1354.463641
1.0609
7b / 1354.4859351
2.072894 / 1354.4858641
1.069196
7c / 1354.479656
2.073112 / 1354.4795671
1.068314
8a / 1530.2208185
2.061268 / 1530.2208254
1.061453
8b / 1530.2235056
2.066726 / 1530.2234969
1.066279
8c / 1530.2267097
2.076593 / 1530.2266201
1.071593
9a / 1338.429467
2.067591 / 1338.4294446
1.066285
9b / 1338.4356259
2.070929 / 1338.4355757
1.068055
9c / 1338.4362557
2.077568 / 1338.4361474
1.071112
Table S3. Calculatedenergies and <S2 at UM062X/6-311+G(d,p) level from ROHF/6-311G(d,p) level triplet optimized geometry.
Energy (S2) in a.u.Diradical / BS / T
Unsubstituted / 1298.4686416 (1.119801) / 1298.4687915 (2.12770)
1a / 1487.0330640 (1.116265) / 1487.0331022 (2.118370)
1b / 1487.0340057 (1.110880) / 1487.0340999 (2.116127)
1c / 1487.0397865 (1.122770) / 1487.0399332 (2.130684)
2a / 1397.6967708 (1.109001) / 1397.6968272 (2.111834)
2b / 1397.7028581 (1.112121) / 1397.7029395 (2.116272)
2c / 1397.7063573 (1.112239) / 1397.7064997 (2.11992)
3a / 1758.0502560 (1.109496) / 1758.0502384 (2.108947)
3b / 1758.0613859 (1.111595) / 1758.0614407 (2.114445)
3c / 1758.0678866 (1.122594) / 1758.0680396 (2.130806)
4a / 1502.9423194 (1.112089) / 1502.9423540 (2.113938)
4b / 1502.9471958 (1.115222) / 1502.9472702 (2.119480)
4c / 1502.9509372 (1.112737) / 1502.9510816 (2.120667)
5a / 3872.0240696 (1.108754) / 3872.02407990 (2.10928)
5b / 3872.0329696 (1.113565) / 3872.0330178 (2.116038)
5c / 3872.0365198 (1.111698) / 3872.0366626 (2.119400)
6a / 1373.6957536 (1.087089) / 1373.6957741 (2.088132)
6b / 1373.6979294 (1.119286) / 1373.6980533 (2.125335)
6c / 1373.6887925 (1.114420) / 1373.6889129 (2.120742)
7a / 1353.802557 (1.101581) / 1353.8025814 (2.102793)
7b / 1353.8261238 (1.115886) / 1353.8262288 (2.121112)
7c / 1353.8199461 (1.113586) / 1353.8200631 (2.119642)
8a / 1529.4780725 (1.100643) / 1529.4780616 (2.099871)
8b / 1529.4801619 (1.108433) / 1529.4801712 (2.108881)
8c / 1529.4830247 (1.120630) / 1529.4831442 (2.126481)
9a / 1337.7702797(1.111062) / 1337.7703076 (2.112311)
9b / 1337.7753121 (1.113933) / 1337.7753786 (2.117188)
9c / 1337.7755509 (1.118874) / 1337.7756961 (2.126541)
3. G03 full reference (43):
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.; Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford CT, 2004.
4. G09 full reference (44):
Gaussian 09, Revision A.1, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009.
(a) /
(b)
(c)
Fig. S1Calculated J (B3LYP) versusχp, the factor of planarity: (a) Common ortho: J (cm–1) = –2.70+20.61χp (RMSD = 1.0742); (b) Ortho-para: J (cm–1) = –0.08+23.24χp (RMSD = 1.06); (c) Common meta: J (cm–1) = –12.45+45.44χp (RMSD = 0.65).
Fig. S2 Plot of calculated J (B3LYP) for Type (c) species (common-meta substitution) versus σm: J (cm–1) = 4.068σm + 21.22 (RMSD = 0.322).
1