24
PQ G= -688.523883
C        0.2829660       -2.6545800       -3.6338590
C       -0.1685390       -1.8718820       -2.5806790
C       -1.5227690       -1.8659970       -2.2324040
C       -2.4594420       -2.6523730       -2.9335420
C       -1.9825650       -3.4318020       -3.9956930
C       -0.6343500       -3.4334460       -4.3405360
C       -1.9408220       -0.9980670       -1.1060500
C       -3.8980050       -2.6476740       -2.5519190
C       -4.3674850       -1.8199110       -1.5118410
C       -3.4440210       -0.9419780       -0.7547680
C       -5.7190280       -1.8047100       -1.1536130
H       -6.0289090       -1.1488510       -0.3465260
C       -6.6311360       -2.6132200       -1.8169870
C       -6.1791820       -3.4421550       -2.8446450
C       -4.8352320       -3.4586260       -3.2054010
H        1.3330070       -2.6583420       -3.9054970
H        0.5114260       -1.2491240       -2.0084960
H       -2.6586940       -4.0485530       -4.5745070
H       -0.3000360       -4.0483820       -5.1700000
H       -7.6793110       -2.6030490       -1.5385250
H       -6.8774300       -4.0845890       -3.3715740
H       -4.5292390       -4.1205500       -4.0058920
O       -3.8101060       -0.1929500        0.1243160
O       -1.1648370       -0.3310260       -0.4574190
39
1a-A4 G = -688.523883
C       -0.5100200       -0.8992320        1.5397100
C        0.8561570       -1.3923240        1.9375180
C        0.9504960       -2.8659400        2.2332730
C        0.4621960       -3.6955930        1.0387360
C       -0.8454910       -3.1669450        0.5088480
C       -1.2837820       -1.9297190        0.7550980
H        1.9747770       -3.1393900        2.5051360
H       -0.4193610        0.0188310        0.9467800
H        0.3104080       -3.0973770        3.0968040
N        1.9519640        0.7997880        1.8795620
C        3.0742820        1.3627660        1.2362320
C        3.6075230        2.5992690        1.6337710
C        3.7027490        0.6530680        0.2034430
C        4.7342110        3.1105610        0.9991260
H        3.1415190        3.1520560        2.4426970
C        4.8396420        1.1692510       -0.4154050
H        3.2862740       -0.2960180       -0.1190820
C        5.3611980        2.4015740       -0.0276280
H        5.1335520        4.0674590        1.3213020
H        5.3103450        0.6050780       -1.2147670
H        6.2424020        2.8047570       -0.5152720
H        0.3460300       -4.7441060        1.3345090
C        0.9869270        1.6191090        2.5150440
C        0.5109490        2.7722810        1.8757310
C        0.4789630        1.2799780        3.7743700
C       -0.4421670        3.5749460        2.4943750
H        0.8910790        3.0304210        0.8918300
C       -0.4855000        2.0823740        4.3807900
H        0.8385190        0.3830810        4.2691140
C       -0.9495780        3.2355860        3.7499190
H       -0.7998120        4.4641710        1.9843910
H       -0.8690970        1.8039830        5.3576260
H       -1.6985970        3.8592710        4.2263680
C        1.9350070       -0.6038840        2.0435130
H        2.9072720       -1.0380060        2.2763110
H       -1.4516880       -3.8361350       -0.0980830
H       -2.2459190       -1.6112040        0.3595330
H        1.2174790       -3.6817460        0.2411330
H       -1.0859960       -0.6091500        2.4341220
63
1a-A4-PQ-vdW G = -1478.281247
C        0.2698140        1.4406070        1.4600310
C        0.8147710        0.1580350        2.0365980
C        0.0721030       -0.3669950        3.2397590
C       -1.4162020       -0.5713570        2.9228290
C       -1.9871540        0.6285050        2.2162610
C       -1.2276590        1.5381320        1.5961890
H        0.5230890       -1.2994810        3.5937600
H        0.5370100        1.5315450        0.4005570
H        0.1491610        0.3635540        4.0582390
N        2.7374870       -0.1129560        0.5194510
C        3.3726700       -1.1100670       -0.2392880
C        4.5952880       -0.8660070       -0.8889310
C        2.8114370       -2.3929190       -0.3292020
C        5.2218620       -1.8767710       -1.6093860
H        5.0552190        0.1138930       -0.8233690
C        3.4560660       -3.4008880       -1.0417470
H        1.8589380       -2.5882960        0.1483170
C        4.6630260       -3.1533630       -1.6921760
H        6.1658870       -1.6638520       -2.1019510
H        2.9979320       -4.3839730       -1.0977350
H        5.1591400       -3.9374790       -2.2541220
H       -1.9760890       -0.7541090        3.8472530
C       -1.9454120       -3.7052160        0.3406650
C       -1.2174470       -2.6640090       -0.2196070
C       -1.8359210       -1.4500810       -0.5285860
C       -3.2145920       -1.2592570       -0.3081380
C       -3.9278340       -2.3157510        0.2738190
C       -3.3041550       -3.5181250        0.5963310
C       -0.9847950       -0.3590560       -1.0614350
C       -3.8760610        0.0197230       -0.6789580
C       -3.1263930        1.0996100       -1.1868060
C       -1.6582080        0.9949860       -1.3687920
C       -3.7395210        2.3085760       -1.5269600
H       -3.1165320        3.1105590       -1.9099630
C       -5.1099290        2.4695900       -1.3743680
C       -5.8659410        1.4064570       -0.8788430
C       -5.2582210        0.2015570       -0.5380170
H       -1.4628880       -4.6459020        0.5831740
H       -0.1576310       -2.7619040       -0.4276480
H       -4.9848610       -2.2151720        0.4873000
H       -3.8876640       -4.3143640        1.0473760
H       -5.5861010        3.4074450       -1.6391940
H       -6.9392360        1.5125970       -0.7574210
H       -5.8841920       -0.5990780       -0.1636090
O       -0.9698990        1.9145510       -1.7572050
O        0.2045690       -0.4794740       -1.2611750
C        3.0464710        1.2572300        0.3008210
C        2.9368080        1.8031790       -0.9826110
C        3.4424380        2.0672750        1.3675090
C        3.2293390        3.1467820       -1.1932440
H        2.5991530        1.1694180       -1.7972800
C        3.7206020        3.4164070        1.1518790
H        3.5166660        1.6360580        2.3616810
C        3.6197310        3.9610840       -0.1275000
H        3.1334920        3.5637730       -2.1908970
H        4.0232800        4.0400770        1.9874450
H        3.8377290        5.0110800       -0.2934470
C        1.8891970       -0.4999340        1.5721160
H        2.1826710       -1.4351680        2.0467800
H       -3.0692170        0.7544400        2.2230610
H       -1.6985890        2.4035440        1.1321290
H       -1.5503430       -1.4668570        2.2979360
H        0.7371390        2.3100770        1.9512440
63
1a-A4-PQ-TS1 G = -1478.237161  ifreq = -1287.24
C       -0.5109910       -1.8318240        1.1739740
C       -0.9734920       -0.6361140        1.9203980
C       -0.0544060       -0.2328190        3.0522920
C        1.3792480       -0.0570390        2.5270840
C        1.7868970       -1.2351590        1.6771150
C        0.8588910       -2.1797470        1.2978740
H       -0.4021390        0.6900860        3.5251870
H       -0.2475240       -1.3560340       -0.1035420
H       -0.0490770       -1.0207560        3.8175370
N       -2.9414990        0.0184140        0.5734750
C       -3.5762220        1.1620350        0.0534140
C       -4.7879380        1.0467520       -0.6482460
C       -3.0204230        2.4389530        0.2341030
C       -5.4178730        2.1796280       -1.1508640
H       -5.2347330        0.0691170       -0.7934430
C       -3.6710470        3.5665980       -0.2619470
H       -2.0709510        2.5517170        0.7464880
C       -4.8705830        3.4495060       -0.9602300
H       -6.3538000        2.0662230       -1.6893040
H       -3.2212430        4.5434220       -0.1103820
H       -5.3686170        4.3292880       -1.3531030
H        2.0791880        0.0212890        3.3669260
C        0.7216630        3.2337620       -0.1611930
C        0.5555290        1.8808450       -0.4124440
C        1.6653420        1.0264340       -0.4879470
C        2.9704010        1.5337970       -0.3148540
C        3.1148850        2.9075200       -0.0653740
C        2.0106800        3.7470250        0.0152230
C        1.4383680       -0.3956840       -0.7524660
C        4.1329240        0.6228340       -0.4121410
C        3.9536770       -0.7248860       -0.7868690
C        2.5984210       -1.2901840       -1.0405090
C        5.0488650       -1.5855730       -0.9118610
H        4.8597160       -2.6122640       -1.2081790
C        6.3350810       -1.1330430       -0.6548840
C        6.5249730        0.1957310       -0.2668210
C        5.4417670        1.0579950       -0.1490250
H       -0.1412500        3.8912160       -0.1128690
H       -0.4318720        1.4517970       -0.5572780
H        4.1006550        3.3401550        0.0579960
H        2.1553890        4.8051150        0.2077170
H        7.1822800       -1.8041820       -0.7487680
H        7.5239840        0.5630740       -0.0542210
H        5.6279830        2.0802140        0.1581950
O        2.4363170       -2.4301260       -1.4508260
O        0.2581420       -0.8058450       -1.0401410
C       -3.2263430       -1.2642340        0.0197420
C       -2.9233460       -1.5312890       -1.3168260
C       -3.7841840       -2.2557090        0.8276400
C       -3.1708810       -2.7977050       -1.8404770
H       -2.4740320       -0.7517680       -1.9252510
C       -4.0193110       -3.5247840        0.3012140
H       -4.0100960       -2.0286220        1.8655040
C       -3.7143070       -3.7982590       -1.0326650
H       -2.9228710       -3.0075850       -2.8759110
H       -4.4446160       -4.2983850        0.9326640
H       -3.8965410       -4.7872100       -1.4404260
C       -2.0316590        0.1474130        1.6241110
H       -2.2146110        1.0194280        2.2472310
H        2.8437860       -1.4860180        1.6295260
H        1.1938220       -3.1092660        0.8457720
H        1.4615880        0.8871610        1.9717340
H       -1.2172310       -2.6249930        0.9343470
63
1a'-A4-HPQ-vdW -1478.266319
C        1.1308000        1.4812650        0.7403180
C        0.2242720        2.3096320        0.1247320
C        0.6137400        3.7436620       -0.1926050
C        2.1197590        3.9655260       -0.3780530
C        2.9470710        3.0875250        0.5184280
C        2.4730940        1.9428590        1.0427250
H        0.0692980        4.0922020       -1.0768510
H        0.2690560        4.3655980        0.6459290
N       -1.8335620        0.9495690        0.3145240
C       -3.0850900        0.5906690       -0.2794280
C       -4.1357650        0.1389520        0.5259850
C       -3.2559650        0.7069840       -1.6628820
C       -5.3587120       -0.1811320       -0.0565810
H       -4.0029660        0.0436390        1.5978580
C       -4.4890180        0.3910420       -2.2282810
H       -2.4084240        0.9791420       -2.2845810
C       -5.5443370       -0.0524790       -1.4328390
H       -6.1707920       -0.5280680        0.5740470
H       -4.6136640        0.4740770       -3.3031960
H       -6.4993130       -0.3052170       -1.8814010
H        2.3544880        5.0177080       -0.1878400
C        5.1436480       -0.9685140       -0.0085990
C        4.2614140       -0.2024130       -0.7412640
C        2.9107490       -0.6018580       -0.8865480
C        2.4612100       -1.8164700       -0.2959200
C        3.3896120       -2.5677120        0.4545480
C        4.7022900       -2.1569820        0.6036580
C        1.9774260        0.2290350       -1.5691870
C        1.0859220       -2.2489240       -0.5260240
C        0.2093730       -1.4274970       -1.2819870
C        0.6323700       -0.1147570       -1.7573850
C       -1.0774420       -1.8963510       -1.6223620
H       -1.6996700       -1.2623820       -2.2435510
C       -1.5270470       -3.1241510       -1.1807650
C       -0.6889140       -3.9188050       -0.3742670
C        0.5882420       -3.4900070       -0.0636030
H        6.1774520       -0.6542990        0.0988570
H        4.5790270        0.7233730       -1.2098250
H        3.0793780       -3.4927970        0.9281120
H        5.3926490       -2.7580950        1.1866250
H       -2.5189920       -3.4739020       -1.4503940
H       -1.0359730       -4.8813710       -0.0113880
H        1.2211630       -4.1383410        0.5324850
O       -0.1651610        0.7275840       -2.3081450
O        2.4013810        1.3943290       -2.1251200
C       -1.5196400        0.3989370        1.6112560
C       -1.3114350       -0.9687210        1.7620810
C       -1.4523590        1.2612450        2.7047550
C       -0.9954330       -1.4722200        3.0233040
H       -1.3871190       -1.6270200        0.9036410
C       -1.1339420        0.7500820        3.9596410
H       -1.6319570        2.3227720        2.5626560
C       -0.8983200       -0.6167100        4.1198310
H       -0.8190850       -2.5367730        3.1399340
H       -1.0741180        1.4186360        4.8121320
H       -0.6459230       -1.0126700        5.0980560
C       -1.0771700        1.9021440       -0.2531970
H       -1.5905420        2.4916210       -1.0068460
H        3.9818500        3.3716960        0.6947980
H        3.1146620        1.2979570        1.6347400
H        2.4280700        3.7644490       -1.4111730
H        0.8590650        0.4805510        1.0603700
H        1.5951330        1.7620890       -2.5356310
63
1a'-A4-HPQ-TS2 G = -1478.249453 ifreq= -423.29
C        1.0777120       -1.2711300       -1.6844900
C        0.3178310       -2.1136050       -0.8801700
C        0.9419250       -3.4566350       -0.5185920
C        2.4208800       -3.2855570       -0.2107200
C        3.0959530       -2.4989870       -1.2283280
C        2.4368380       -1.5493190       -1.9714450
H        0.4232350       -3.9054390        0.3345020
H        0.8056130       -4.1368220       -1.3741680
N       -1.8577680       -0.9031100       -0.6525040
C       -3.0673720       -0.7957150        0.1146830
C       -4.2306690       -0.3344860       -0.5056570
C       -3.0710280       -1.1483440        1.4657580
C       -5.4085330       -0.2477950        0.2310890
H       -4.2164650       -0.0504390       -1.5524180
C       -4.2602080       -1.0671130        2.1859310
H       -2.1440150       -1.4290590        1.9588840
C       -5.4307500       -0.6189960        1.5752300
H       -6.3123180        0.1074840       -0.2527800
H       -4.2597880       -1.3328900        3.2380760
H       -6.3509480       -0.5478740        2.1454150
H        2.9243260       -4.2276960        0.0196390
C        5.0515270        0.7253160       -0.0498570
C        4.2266830       -0.1012530        0.6820630
C        2.9100410        0.2899700        1.0120420
C        2.4337590        1.5664930        0.6158960
C        3.2991870        2.3894760       -0.1456290
C        4.5753680        1.9813460       -0.4775700
C        2.0561790       -0.6386630        1.7330740
C        1.0981190        1.9841460        1.0151400
C        0.2800130        1.0723370        1.7476230
C        0.7732730       -0.2277560        2.0422050
C       -1.0061550        1.4887220        2.1818210
H       -1.6066120        0.7967630        2.7617070
C       -1.4778520        2.7527640        1.8959180
C       -0.6792230        3.6539420        1.1625930
C        0.5800290        3.2685500        0.7394030
H        6.0619620        0.4136240       -0.2972210
H        4.5613700       -1.0772840        1.0213750
H        2.9634710        3.3650930       -0.4801250
H        5.2153090        2.6357470       -1.0614820
H       -2.4624860        3.0543100        2.2410220
H       -1.0456210        4.6506080        0.9380710
H        1.1826660        3.9844740        0.1906200
O       -0.0385110       -1.1288350        2.6928260
O        2.4477150       -1.8470870        2.0472130
C       -1.6682420        0.0288050       -1.7334160
C       -1.3716850        1.3536950       -1.4365280
C       -1.7792650       -0.4226770       -3.0466170
C       -1.1445260        2.2428110       -2.4858530
H       -1.3066720        1.6735540       -0.4017960
C       -1.5539400        0.4747040       -4.0872930
H       -2.0190200       -1.4639910       -3.2407280
C       -1.2291930        1.8042220       -3.8072440
H       -0.8961710        3.2755190       -2.2621120
H       -1.6319540        0.1368480       -5.1152880
H       -1.0470550        2.4982540       -4.6211900
C       -0.9737380       -1.8630230       -0.3844080
H       -1.3434530       -2.5838790        0.3407210
H        4.1790960       -2.5653560       -1.3141640
H        2.9858960       -0.8811320       -2.6252050
H        2.5093540       -2.6483610        0.7942010
H        0.6756990       -0.3337110       -2.0530740
H        0.5477070       -1.8966650        2.8348010
63
1a''N-A4-H2PQ-vdW G = -1478.293307
C       -1.4576210        1.7991490       -0.8491810
C       -0.4465130        2.5957390       -0.1625660
C       -0.8907380        3.9692970        0.3243750
C       -2.3567590        4.0472680        0.6614200
C       -3.2364880        3.2067410        0.0905060
C       -2.7717840        2.1132930       -0.7657780
H       -0.2769330        4.2913070        1.1730510
H       -0.7065480        4.7101510       -0.4723100
N        1.5912890        1.2116570       -0.5166820
C        2.8313970        0.8632160        0.0660130
C        3.8455150        0.2740890       -0.7057760
C        3.0745510        1.1147710        1.4240900
C        5.0638690       -0.0614520       -0.1238690
H        3.6818600        0.0790670       -1.7596400
C        4.3053250        0.7900050        1.9891220
H        2.2802110        1.5034640        2.0497100
C        5.3080870        0.1953260        1.2255980
H        5.8325540       -0.5189980       -0.7391730
H        4.4672920        0.9851990        3.0449790
H        6.2608040       -0.0668980        1.6732920
H       -2.6942790        4.8455200        1.3166890
C       -4.7663600       -1.4575170       -0.0813960
C       -3.9792480       -0.6577040        0.7206380
C       -2.6165380       -0.9658740        0.9280780
C       -2.0512720       -2.1192090        0.3252090
C       -2.8825360       -2.9124280       -0.4962500
C       -4.2100500       -2.5908950       -0.7016640
C       -1.7883440       -0.1169050        1.7357080
C       -0.6531000       -2.4433190        0.5811410
C        0.1182780       -1.6019990        1.4230280
C       -0.4878280       -0.4260260        1.9859700
C        1.4741800       -1.8983750        1.6822900
H        2.0399780       -1.2357290        2.3274300
C        2.0710560       -3.0003350        1.1045420
C        1.3184560       -3.8406860        0.2631120
C       -0.0133470       -3.5687420        0.0145300
H       -5.8132070       -1.2135550       -0.2324330
H       -4.4009170        0.2161420        1.2079320
H       -2.4821590       -3.7968290       -0.9786420
H       -4.8251480       -3.2194740       -1.3373430
H        3.1173880       -3.2149790        1.2972610
H        1.7839200       -4.7084990       -0.1933670
H       -0.5665290       -4.2358640       -0.6365490
O        0.2769270        0.3686070        2.7768790
O       -2.2941570        1.0101400        2.3472290
C        1.2246790        0.6271920       -1.7667810
C        1.0839340       -0.7573710       -1.8681900
C        0.9984640        1.4380780       -2.8805850
C        0.6894330       -1.3273420       -3.0762390
H        1.2850180       -1.3761960       -0.9997430
C        0.5968940        0.8631760       -4.0841900
H        1.1134590        2.5140160       -2.7887830
C        0.4360170       -0.5196710       -4.1856090
H        0.5713120       -2.4048790       -3.1425100
H        0.4118050        1.4974930       -4.9453050
H        0.1185300       -0.9638730       -5.1233790
C        0.8588490        2.2674330        0.0167620
H        1.4624060        2.9317660        0.6322520
H       -4.3017450        3.3052550        0.2811690
H       -3.5067550        1.4851870       -1.2584440
H       -2.5438050        1.6718890        1.6789590
H       -1.1701490        0.9000130       -1.3840610
H       -0.2822970        1.1141900        3.0485310
61
1a''-A4-PQ-vdW G= -1477.087278
C       -0.6626850       -0.1633150        1.2264480
C       -1.0848060       -1.2607570        0.3616340
C       -0.0506000       -2.3021120       -0.0348670
C        1.2119070       -2.2623410        0.7778300
C        1.4940740       -1.2553890        1.6216000
C        0.5421250       -0.1665670        1.8331180
H       -0.4872330       -3.3085690       -0.0025870
H        0.2406560       -2.1428110       -1.0861100
N       -3.3503550       -0.3958910       -0.0366100
C       -4.6731040       -0.8492590        0.1498390
C       -5.7645340       -0.2106450       -0.4603710
C       -4.9030910       -1.9930440        0.9274020
C       -7.0518290       -0.7046250       -0.2803440
H       -5.5999370        0.6648290       -1.0794360
C       -6.1962150       -2.4861490        1.0890700
H       -4.0649200       -2.4808680        1.4151180
C       -7.2798590       -1.8452550        0.4923140
H       -7.8836060       -0.1992920       -0.7616740
H       -6.3535150       -3.3716890        1.6972430
H       -8.2866730       -2.2268900        0.6249240
H        1.9275460       -3.0672890        0.6253630
C        6.2200810       -2.3157540       -0.2480110
C        4.9989880       -2.2143370       -0.9002700
C        4.1851950       -1.0939490       -0.7103700
C        4.5798870       -0.0418190        0.1411540
C        5.8176290       -0.1636520        0.7872760
C        6.6244660       -1.2815300        0.5971910
C        2.8918080       -1.0500220       -1.4348840
C        3.7033460        1.1422430        0.3466990
C        2.4588470        1.2412880       -0.3063960
C        1.9740350        0.1644970       -1.1982920
C        1.6180300        2.3394130       -0.1024760
H        0.6571870        2.3518460       -0.6085640
C        2.0003530        3.3678400        0.7471640
C        3.2309820        3.2847370        1.4006460
C        4.0671470        2.1891710        1.2047980
H        6.8507240       -3.1860970       -0.3938450
H        4.6484840       -2.9962600       -1.5663140
H        6.1715820        0.6152240        1.4513540
H        7.5765700       -1.3429250        1.1145890
H        1.3468450        4.2188830        0.9073900
H        3.5444820        4.0773530        2.0726820
H        5.0104970        2.1646560        1.7361070
O        0.8941440        0.1975480       -1.7514560
O        2.5320950       -1.9146140       -2.2068370
C       -3.0820580        0.9605600       -0.3570260
C       -3.7170960        1.9890180        0.3510240
C       -2.1548910        1.2846690       -1.3537310
C       -3.4408140        3.3202550        0.0509100
H       -4.4225620        1.7382270        1.1376410
C       -1.8771970        2.6190190       -1.6389950
H       -1.6318930        0.4942540       -1.8811380
C       -2.5181040        3.6454600       -0.9445010
H       -3.9416240        4.1058630        0.6083460
H       -1.1548320        2.8521490       -2.4163090
H       -2.3003390        4.6836320       -1.1733130
C       -2.3389750       -1.3717380       -0.1247760
H       -2.6338940       -2.2763540       -0.6577120
H        2.4357870       -1.2409590        2.1645780
H        0.8182520        0.6448190        2.5005050
H       -1.3632670        0.6405630        1.4289410
61
1a''A4-PQ-TS3 G = -1476.969112 ifreq = -1502.39
C       -0.7639710        0.4302870        1.4951150
C       -1.1694470       -0.8459960        0.9583980
C       -0.1445330       -1.9048610        0.8837040
C        1.0953440       -1.6942180        1.5702720
C        1.4525810       -0.4418730        2.0013140
C        0.4885800        0.6223500        1.9944980
H       -0.5035520       -2.9309390        0.7926310
H        0.3879570       -1.7316450       -0.3254010
N       -3.4374330       -0.2584500        0.1493500
C       -4.7558330       -0.7832870        0.0808540
C       -5.6421460       -0.3628810       -0.9194360
C       -5.1613070       -1.7525670        1.0042890
C       -6.9167340       -0.9138070       -0.9883370
H       -5.3261560        0.3845090       -1.6397790
C       -6.4371940       -2.3069200        0.9174170
H       -4.4848660       -2.0516180        1.7990840
C       -7.3212760       -1.8901850       -0.0750170
H       -7.5948630       -0.5855840       -1.7696440
H       -6.7419430       -3.0563860        1.6409120
H       -8.3166580       -2.3171830       -0.1364340
H        1.8070070       -2.5133940        1.6310160
C        4.6770700       -3.5345910       -0.9628310
C        3.4804950       -2.8496970       -1.0892790
C        3.4042250       -1.4763090       -0.7939770
C        4.5560250       -0.7775850       -0.3581630
C        5.7589180       -1.4937600       -0.2488200
C        5.8238360       -2.8490630       -0.5438140
C        2.1290260       -0.7891030       -0.9547800
C        4.4559110        0.6538960       -0.0136660
C        3.2359550        1.3422840       -0.1884540
C        2.0310070        0.6612770       -0.7210930
C        3.1227670        2.6959800        0.1547680
H        2.1631270        3.1798700        0.0022000
C        4.2071560        3.3859660        0.6736030
C        5.4224290        2.7154420        0.8508280
C        5.5423780        1.3741710        0.5136840
H        4.7272510       -4.5934900       -1.1952630
H        2.5801710       -3.3531640       -1.4262480
H        6.6657710       -0.9924270        0.0687460
H        6.7694600       -3.3732960       -0.4503960
H        4.1153170        4.4336290        0.9410020
H        6.2800490        3.2419750        1.2577330
H        6.4969090        0.8867020        0.6735330
O        0.9774420        1.2655260       -0.9267360
O        1.0819400       -1.4199390       -1.3279790
C       -3.2031820        1.0948030       -0.2439200
C       -4.0443490        2.1062540        0.2294420
C       -2.1315830        1.4058300       -1.0844310
C       -3.8163420        3.4267930       -0.1482590
H       -4.8681830        1.8541210        0.8904290
C       -1.9011610        2.7317480       -1.4393000
H       -1.4484370        0.6305910       -1.4171970
C       -2.7428840        3.7456740       -0.9814620
H       -4.4720690        4.2085230        0.2218790
H       -1.0482640        2.9630600       -2.0690190
H       -2.5591530        4.7773500       -1.2631930
C       -2.4167340       -1.1275730        0.4541530
H       -2.6530250       -2.1662870        0.2294710
H        2.4361230       -0.2724610        2.4299150
H        0.7666940        1.5900510        2.3993830
H       -1.4818530        1.2410650        1.5431010
61
2a-A4-HPQ-vdW G= -1477.094002
C       -0.5800970        0.0182900        1.4711290
C       -1.1660230       -1.1698980        0.9634230
C       -0.3650580       -2.3339340        0.8471950
C        0.9783830       -2.3007410        1.1672000
C        1.5490490       -1.1099430        1.6287040
C        0.7519820        0.0275310        1.8286880
H       -0.8120450       -3.2522340        0.4756460
H        0.9978870       -1.6430210       -1.9110330
N       -3.4117430       -0.3905130        0.2406510
C       -4.7853850       -0.7790880        0.0605250
C       -5.5024070       -0.2830300       -1.0293900
C       -5.3758010       -1.6501990        0.9750270
C       -6.8210270       -0.6866010       -1.2101970
H       -5.0273920        0.3997220       -1.7264210
C       -6.6963940       -2.0503730        0.7793860
H       -4.8175360       -1.9893150        1.8423040
C       -7.4194050       -1.5716960       -0.3110750
H       -7.3807590       -0.3121040       -2.0605480
H       -7.1608740       -2.7245140        1.4910600
H       -8.4490350       -1.8801400       -0.4575170
H        1.5968070       -3.1796420        1.0215810
C        5.7861440       -2.8108120       -0.4421600
C        4.5006160       -2.5722370       -0.8792490
C        3.9132290       -1.2876360       -0.7382260
C        4.6592010       -0.2368700       -0.1253200
C        5.9729830       -0.5195080        0.3027050
C        6.5340060       -1.7750260        0.1520740
C        2.5868470       -1.0429260       -1.1749760
C        4.0263280        1.0648380        0.0435230
C        2.6980770        1.2651670       -0.4187120
C        1.9411610        0.1923590       -1.0553810
C        2.0657100        2.5110230       -0.2261950
H        1.0445900        2.6112660       -0.5813920
C        2.7195210        3.5523360        0.4011870
C        4.0395390        3.3679140        0.8546250
C        4.6721430        2.1517020        0.6781760
H        6.2245220       -3.7975720       -0.5593360
H        3.9162100       -3.3587600       -1.3457870
H        6.5687260        0.2607970        0.7643350
H        7.5480950       -1.9592450        0.4918340
H        2.2221350        4.5069160        0.5458370
H        4.5644070        4.1804410        1.3477800
H        5.6868380        2.0386940        1.0443850
O        0.7272410        0.3269990       -1.4491440
O        1.8620920       -2.0594250       -1.7256470
C       -3.0689320        0.9828110       -0.0375550
C       -3.7786170        2.0012010        0.5978150
C       -2.0546340        1.2525900       -0.9522960
C       -3.4513270        3.3243110        0.3155470
H       -4.5674420        1.7569290        1.3029130
C       -1.7374860        2.5817610       -1.2220090
H       -1.4726970        0.4562390       -1.4061380
C       -2.4317300        3.6152850       -0.5939980
H       -3.9902910        4.1264300        0.8083940
H       -0.9370240        2.7928700       -1.9234090
H       -2.1785030        4.6482840       -0.8092960
C       -2.5188850       -1.3173030        0.5524990
H       -2.8930350       -2.3342180        0.4549030
H        2.6081830       -1.0745160        1.8687960
H        1.1997960        0.9369920        2.2153820
H       -1.1742930        0.9149090        1.6033660
47
1a-A6 G = -1018.726990
C       -0.5467980       -0.8553160        1.5440330
C        0.8103040       -1.3647550        1.9534480
C        0.8834850       -2.8373640        2.2610260
C        0.3838230       -3.6708140        1.0739080
C       -0.9185390       -3.1306710        0.5424630
C       -1.3382540       -1.8844730        0.7756740
H        1.9043290       -3.1225290        2.5345700
H       -0.4384120        0.0496200        0.9339910
H        0.2414260       -3.0553420        3.1268750
N        1.9422180        0.8097900        1.8879390
C        3.1164570        1.3616010        1.3268560
C        3.6540740        2.5709270        1.7757400
C        3.7899000        0.6693500        0.3078680
C        4.8238070        3.0893880        1.2192230
H        3.1577850        3.1200970        2.5692740
C        4.9638870        1.1706770       -0.2353490
H        3.3773100       -0.2630120       -0.0650990
C        5.4883750        2.3870530        0.2117400
H        5.2062480        4.0317750        1.5928000
H        5.4840080        0.6364490       -1.0238170
H        0.2561530       -4.7159390        1.3771920
C        0.9722840        1.6541750        2.4880120
C        0.5170670        2.7956530        1.8088970
C        0.4391910        1.3690250        3.7428450
C       -0.4294350        3.6290570        2.3805830
H        0.9160970        3.0231030        0.8247210
C       -0.5315780        2.1938010        4.3195810
H        0.7738070        0.4836470        4.2750590
C       -0.9642640        3.3328600        3.6416510
H       -0.7827650        4.5128350        1.8593380
H       -0.9276560        1.9349510        5.2942100
C        1.8993470       -0.5886610        2.0597680
H        2.8632100       -1.0374840        2.3008540
H       -1.5365370       -3.7984010       -0.0542330
H       -2.2973190       -1.5573710        0.3793270
H        1.1378610       -3.6709580        0.2749300
H       -1.1211290       -0.5369470        2.4300120
O        6.6382960        2.8047760       -0.3921970
O       -1.8974560        4.2064080        4.1149350
C       -2.4550130        3.9396420        5.3881210
H       -1.6820180        3.9397520        6.1651580
H       -3.1651920        4.7423500        5.5814320
H       -2.9797040        2.9773820        5.3954080
C        7.1923820        4.0334870        0.0380490
H        7.4631250        3.9951300        1.0994660
H        8.0896180        4.1865890       -0.5601310
H        6.4948690        4.8620250       -0.1307840
71
1a-A6-PQ-vdW G = -1707.244950
C       -0.5310730        1.4934370        1.4040970
C        0.0622820        0.3008780        2.1136280
C       -0.7139090       -0.1699240        3.3184720
C       -2.1648410       -0.5038400        2.9456230
C       -2.7707300        0.5883020        2.1061430
C       -2.0374950        1.4947440        1.4509250
H       -0.2251850       -1.0355440        3.7771840
H       -0.2107540        1.5226780        0.3567250
H       -0.7313800        0.6310030        4.0722640
N        2.1007640        0.0291440        0.7498690
C        2.8947200       -0.9687790        0.1633500
C        4.1115060       -0.6528290       -0.4679370
C        2.5031390       -2.3158540        0.2134220
C        4.8987880       -1.6506400       -1.0296310
H        4.4402110        0.3789890       -0.5210240
C        3.3054150       -3.3141250       -0.3338320
H        1.5595790       -2.5832130        0.6731650
C        4.5018330       -2.9858590       -0.9620600
H        5.8307040       -1.3959810       -1.5261270
H        2.9945930       -4.3539230       -0.2970560
H       -2.7641630       -0.6455750        3.8525100
C       -2.0791330       -3.8643590        0.6699010
C       -1.4533990       -2.7988270        0.0366340
C       -2.1970350       -1.7077880       -0.4189380
C       -3.5976490       -1.6685060       -0.2720770
C       -4.2085570       -2.7459340        0.3834240
C       -3.4624240       -3.8254410        0.8491260
C       -1.4561850       -0.5802100       -1.0323570
C       -4.3858100       -0.5195640       -0.7910240
C       -3.7435370        0.5962170       -1.3645920
C       -2.2657190        0.6562440       -1.4766210
C       -4.4767640        1.6872950       -1.8388280
H       -3.9339130        2.5236470       -2.2675150
C       -5.8627900        1.6915840       -1.7587630
C       -6.5125860        0.5898930       -1.2008960
C       -5.7851580       -0.4977460       -0.7261460
H       -1.5004400       -4.7098490        1.0261430
H       -0.3802530       -2.7797530       -0.1183820
H       -5.2795800       -2.7573340        0.5442030
H       -3.9687780       -4.6420860        1.3537720
H       -6.4321020        2.5378540       -2.1277830
H       -7.5958150        0.5733370       -1.1352580
H       -6.3305190       -1.3344370       -0.3070580
O       -1.6709650        1.6187580       -1.9125420
O       -0.2552600       -0.5840710       -1.1964470
C        2.3026370        1.3938740        0.3939150
C        2.1499740        1.8050650       -0.9370170
C        2.6302570        2.3345760        1.3632190
C        2.3294280        3.1335340       -1.2830120
H        1.8630250        1.0722790       -1.6853940
C        2.7956570        3.6822150        1.0282380
H        2.7399060        2.0168490        2.3962910
C        2.6496720        4.0819580       -0.3005840
H        2.2047300        3.4670780       -2.3079470
H        3.0406600        4.3941660        1.8070620
C        1.2040360       -0.3191530        1.7719870
H        1.5222240       -1.1843300        2.3517830
H       -3.8572030        0.6361140        2.0421340
H       -2.5365020        2.2810110        0.8861510
H       -2.2029630       -1.4564840        2.3972660
H       -0.1521890        2.4293920        1.8471930
O        5.2666610       -3.9761910       -1.5433200
O        2.7926950        5.3638650       -0.7372250
C        6.3670130       -4.3838800       -0.7394320
H        6.0159230       -4.7920220        0.2159100
H        6.8969720       -5.1571280       -1.2966070
H        7.0436890       -3.5435680       -0.5453330
C        3.1033870        6.3535880        0.2257240
H        4.0636340        6.1444590        0.7107300
H        3.1683460        7.2946170       -0.3186350
H        2.3174460        6.4239770        0.9863240
71
1a-A6-PQ-TS1 G= -1707.204463 ifreg=-1312.48
C       -0.3443260        1.6806370        1.5239810
C        0.1579310        0.4710710        2.2179240
C       -0.8136180       -0.0989330        3.2283040
C       -2.1790610       -0.3445320        2.5682130
C       -2.6175950        0.8669480        1.7840660
C       -1.7464530        1.9074470        1.5540570
H       -0.4263840       -1.0273420        3.6580180
H       -0.4601240        1.2978430        0.1988250
H       -0.9509910        0.6180280        4.0493730
N        2.2859770        0.0805060        1.0180960
C        3.0932460       -0.9612180        0.5115020
C        4.3557910       -0.6911480       -0.0250350
C        2.6519630       -2.2953040        0.5330700
C        5.1612790       -1.7143880       -0.5247470
H        4.7197850        0.3304680       -0.0547860
C        3.4584330       -3.3175060        0.0539170
H        1.6649530       -2.5358550        0.9141240
C        4.7184410       -3.0377240       -0.4819930
H        6.1319380       -1.4602010       -0.9334960
H        3.1151770       -4.3470810        0.0709340
H       -2.9348910       -0.5542900        3.3339380
C       -0.9277240       -3.3278460       -0.3068120
C       -0.8882740       -1.9490070       -0.4387640
C       -2.0745590       -1.2064020       -0.5418550
C       -3.3271700       -1.8555420       -0.5158200
C       -3.3425530       -3.2533070       -0.3846940
C       -2.1643790       -3.9813700       -0.2781390
C       -1.9823870        0.2476040       -0.6821430
C       -4.5695250       -1.0605540       -0.6359930
C       -4.5077270        0.3252660       -0.8902010
C       -3.2054620        1.0427650       -0.9904290
C       -5.6765410        1.0797080       -1.0349100
H       -5.5764780        2.1416490       -1.2349090
C       -6.9225120        0.4808880       -0.9167730
C       -6.9977980       -0.8884550       -0.6488760
C       -5.8404460       -1.6449860       -0.5121890
H       -0.0061370       -3.8981070       -0.2380240
H        0.0560950       -1.4121840       -0.4653970
H       -4.2830320       -3.7915520       -0.3759140
H       -2.2088090       -5.0611900       -0.1803870
H       -7.8272810        1.0696710       -1.0254350
H       -7.9648400       -1.3703970       -0.5451600
H       -5.9383570       -2.7030200       -0.3002990
O       -3.1375640        2.2244150       -1.2987430
O       -0.8347070        0.7994640       -0.8287600
C        2.4750860        1.4111640        0.5425340
C        2.2061480        1.7313180       -0.7844240
C        2.9047800        2.4099610        1.4215010
C        2.3474300        3.0410580       -1.2431070
H        1.8559400        0.9544450       -1.4578690
C        3.0371360        3.7181260        0.9803480
H        3.1119350        2.1536120        2.4565220
C        2.7574390        4.0403100       -0.3549310
H        2.1178040        3.2663590       -2.2772460
H        3.3581920        4.5087640        1.6502930
C        1.3024540       -0.2000780        1.9602720
H        1.5010190       -1.1046220        2.5304800
H       -3.6846220        1.0355090        1.6605030
H       -2.1226410        2.8402890        1.1430250
H       -2.1323250       -1.2385200        1.9313570
H        0.3068020        2.5452730        1.4049750
O        5.4299250       -4.1077560       -0.9392570
O        2.9125050        5.3467700       -0.6931850
C        6.7081390       -3.8533780       -1.4907520
H        7.3752830       -3.4001130       -0.7486260
H        7.1051900       -4.8215030       -1.7928330
H        6.6370710       -3.1980150       -2.3664160
C        2.6078490        5.7239700       -2.0253000
H        1.5609760        5.5081090       -2.2647500
H        2.7812330        6.7975190       -2.0801620
H        3.2618190        5.2103780       -2.7385760
71
1a'-A6-HPQ-vdW G = -1707.236962
C        1.6421230       -0.6510200       -1.5270440
C        0.6204870       -1.4165030       -2.0246600
C        0.9275250       -2.5075800       -3.0365820
C        2.3444610       -3.0826800       -2.9294250
C        3.3595480       -2.0421650       -2.5473820
C        3.0195750       -0.9099850       -1.9059210
H        0.1877780       -3.3113770       -2.9572910
H        0.8007750       -2.0690540       -4.0369660
N       -1.3505470       -0.1542940       -1.2176570
C       -2.7017460       -0.2244300       -0.7464950
C       -3.5611230        0.8688550       -0.9177730
C       -3.1663530       -1.3826020       -0.1274670
C       -4.8727430        0.7901180       -0.4825460
H       -3.2049700        1.7764730       -1.3929140
C       -4.4905010       -1.4654710        0.3044450
H       -2.4726950       -2.1946550        0.0731010
C       -5.3489520       -0.3783190        0.1282420
H       -5.5520960        1.6259920       -0.6098530
H       -4.8236900       -2.3724190        0.7937740
H        2.6205410       -3.5412390       -3.8842170
C        5.3486550       -0.7124680        1.4270520
C        4.3338560       -1.5705220        1.0605300
C        2.9806440       -1.2407970        1.3224210
C        2.6653680       -0.0257230        1.9955330
C        3.7301540        0.8320960        2.3441780
C        5.0450340        0.5058430        2.0659390
C        1.9267120       -2.0814820        0.8696930
C        1.2732300        0.2565020        2.3252520
C        0.2580210       -0.6489740        1.9166390
C        0.5721970       -1.8104820        1.0935090
C       -1.0738720       -0.4498910        2.3410940
H       -1.8119950       -1.1897780        2.0540380
C       -1.4234410        0.6477300        3.1007430
C       -0.4345430        1.5864730        3.4566830
C        0.8810180        1.3859480        3.0823900
H        6.3823010       -0.9732610        1.2201860
H        4.5478220       -2.5062040        0.5542230
H        3.5244550        1.7717360        2.8456840
H        5.8418680        1.1864730        2.3481110
H       -2.4514650        0.7881400        3.4210440
H       -0.6993880        2.4592920        4.0456080
H        1.6253530        2.1084210        3.3994920
O       -0.3235910       -2.5673770        0.5652350
O        2.2226200       -3.2322120        0.2053950
C       -0.7400720        1.1477440       -1.3253640
C       -0.5180150        1.9190880       -0.1942900
C       -0.3782210        1.6240390       -2.5882660
C        0.1104010        3.1602440       -0.3054550
H       -0.8212130        1.5534000        0.7805440
C        0.2467830        2.8533800       -2.7070630
H       -0.5702950        1.0174610       -3.4682860
C        0.5059120        3.6237620       -1.5628030
H        0.2876100        3.7375500        0.5937450
H        0.5444800        3.2410940       -3.6752640
C       -0.7401660       -1.2605010       -1.6466110
H       -1.4053620       -2.1029550       -1.8115910
H        4.4071200       -2.2533170       -2.7488700
H        3.7797970       -0.2060170       -1.5828260
H        2.3940360       -3.8804410       -2.1781340
H        1.4527220        0.1844880       -0.8608200
H        1.3451270       -3.6147780        0.0110720
O       -6.6475900       -0.3547190        0.5208680
O        1.1352630        4.8044580       -1.7776130
C        1.4501540        5.6011010       -0.6467440
H        2.1103570        5.0605960        0.0401290
H        1.9639380        6.4796080       -1.0332290
H        0.5414500        5.9097420       -0.1189110
C       -7.1654600       -1.5106350        1.1581660
H       -6.6236040       -1.7231060        2.0861480
H       -8.2061420       -1.2864140        1.3863860
H       -7.1143020       -2.3807550        0.4946980
71
1a'-A6-HPQ-TS2 G = -1707.219905 ifreq= -1331.04
C        1.7328420        0.2401510       -1.8204990
C        0.7803170       -0.6804250       -2.1976400
C        1.2150490       -1.7993280       -3.1339400
C        2.6229450       -2.2809330       -2.8013090
C        3.5440950       -1.1462470       -2.6050210
C        3.1119120        0.0696340       -2.1732160
H        0.5120780       -2.6368990       -3.0733890
H        1.1717780       -1.4156920       -4.1648150
N       -1.3334140        0.2230350       -1.2230360
C       -2.6814170       -0.0761680       -0.8168510
C       -3.6481730        0.9354210       -0.8544210
C       -3.0256220       -1.3564850       -0.3944290
C       -4.9527620        0.6534640       -0.4885920
H       -3.3807280        1.9379440       -1.1701440
C       -4.3412680       -1.6434020       -0.0324380
H       -2.2638930       -2.1258080       -0.2966070
C       -5.3109090       -0.6386140       -0.0796660
H       -5.7165990        1.4229080       -0.5144480
H       -4.5815310       -2.6445090        0.3035580
H        2.9935080       -2.9656890       -3.5701200
C        5.3554450       -0.9878310        0.8645590
C        4.3490370       -1.8569530        0.5028310
C        3.0139110       -1.6338750        0.9050730
C        2.7013940       -0.5209140        1.7277910
C        3.7515010        0.3686440        2.0640590
C        5.0468580        0.1475440        1.6413590
C        1.9754570       -2.5367410        0.4295620
C        1.3380810       -0.3470170        2.2058620
C        0.3322080       -1.2607510        1.7633010
C        0.6761040       -2.2852720        0.8457480
C       -0.9884120       -1.1335230        2.2732320
H       -1.7384180       -1.8492550        1.9559680
C       -1.3101940       -0.1436640        3.1774740
C       -0.3229800        0.7651980        3.6119100
C        0.9699900        0.6525450        3.1321940
H        6.3786970       -1.1691290        0.5493050
H        4.5482600       -2.7306230       -0.1111380
H        3.5444150        1.2465350        2.6669100
H        5.8301320        0.8474280        1.9164120
H       -2.3235850       -0.0705350        3.5615350
H       -0.5712830        1.5402080        4.3299890
H        1.7196600        1.3472770        3.4966480
O       -0.3076380       -3.1129120        0.3449500
O        2.2208010       -3.5135390       -0.3917940
C       -0.8592040        1.5696640       -1.0286660
C       -0.5632540        2.0094180        0.2509430
C       -0.6827460        2.4002110       -2.1372670
C       -0.0452110        3.2912460        0.4400550
H       -0.7156270        1.3518570        1.1005520
C       -0.1727130        3.6742200       -1.9554200
H       -0.9273900        2.0366660       -3.1309040
C        0.1588660        4.1221330       -0.6656910
H        0.1943980        3.6127110        1.4464540
H       -0.0186510        4.3434870       -2.7947520
C       -0.5780670       -0.7041530       -1.7867080
H       -1.1122870       -1.6284390       -1.9934340
H        4.6141350       -1.3204120       -2.7013870
H        3.8147610        0.8572260       -1.9246800
H        2.5684290       -2.8768640       -1.8113090
H        1.4858710        1.0764980       -1.1750580
H        0.1986740       -3.7670500       -0.1754320
O       -6.6103550       -0.8121270        0.2601580
O        0.6653260        5.3745410       -0.5935390
C       -7.0155420       -2.1006410        0.6950590
H       -6.4769050       -2.3943090        1.6023740
H       -8.0796060       -2.0225710        0.9112420
H       -6.8535710       -2.8477120       -0.0891630
C        1.0447940        5.8638780        0.6839580
H        1.8208550        5.2323820        1.1293860
H        1.4386920        6.8646440        0.5159610
H        0.1805590        5.9161760        1.3543640
71
1a''-A6-H2PQ-vdW G = -1707.160347
C        1.8843490       -1.2898040       -1.6056900
C        0.6749940       -2.0449920       -1.9071650
C        0.8820370       -3.4151850       -2.5420180
C        2.1724800       -4.0781370       -2.1356250
C        3.2269580       -3.3402060       -1.7480300
C        3.0981200       -1.8916410       -1.5775750
H        0.0256120       -4.0663560       -2.3336690
H        0.9097530       -3.3043290       -3.6397240
N       -1.1099140       -0.3687240       -1.4448770
C       -2.4512920       -0.2459360       -1.0028270
C       -3.1890950        0.9204370       -1.2687170
C       -3.0740690       -1.2813900       -0.3052880
C       -4.4996080        1.0398380       -0.8371620
H       -2.7314130        1.7387740       -1.8139420
C       -4.4030340       -1.1730140        0.1135650
H       -2.5055940       -2.1618500       -0.0286120
C       -5.1210280       -0.0066520       -0.1445880
H       -5.0686100        1.9414340       -1.0395230
H       -4.8452710       -1.9977160        0.6598680
H        2.2546140       -5.1569530       -2.2356710
C        4.9206040       -0.2483830        1.7947310
C        3.9276640       -1.1897330        1.6212230
C        2.5691150       -0.8427070        1.7916240
C        2.2179300        0.4790410        2.1698710
C        3.2581680        1.4211100        2.3302960
C        4.5813160        1.0716030        2.1436080
C        1.5329540       -1.8117260        1.5751750
C        0.8141210        0.8093030        2.3805390
C       -0.1763520       -0.1882610        2.1920580
C        0.2231360       -1.5050910        1.7764060
C       -1.5426170        0.1168660        2.3755110
H       -2.2778020       -0.6643970        2.2202060
C       -1.9332340        1.3942470        2.7214700
C       -0.9604440        2.3934460        2.9122760
C        0.3807290        2.1019130        2.7525540
H        5.9617150       -0.5256340        1.6628080
H        4.1795110       -2.2120840        1.3566460
H        3.0255290        2.4429000        2.6082870
H        5.3596560        1.8164030        2.2741800
H       -2.9863820        1.6262260        2.8445650
H       -1.2629000        3.3987150        3.1880840
H        1.1059190        2.8922750        2.9093410
O       -0.7461240       -2.4371990        1.5912000
O        1.8256960       -3.1108330        1.2213060
C       -0.3575520        0.8150020       -1.7053020
C       -0.1633790        1.7545180       -0.6992240
C        0.1955660        1.0398100       -2.9711460
C        0.6065020        2.8963430       -0.9249330
H       -0.6215740        1.5965650        0.2715130
C        0.9705280        2.1650040       -3.2041150
H        0.0388230        0.3103310       -3.7602700
C        1.1891180        3.0959160       -2.1786820
H        0.7459170        3.6024540       -0.1146460
H        1.4190350        2.3457220       -4.1753320
C       -0.6093940       -1.6229890       -1.7545020
H       -1.3968100       -2.3525180       -1.9370590
H        4.1794210       -3.8110750       -1.5198100
H        3.9792680       -1.3125720       -1.3213600
H        2.2082060       -3.1355960        0.3269610
H        1.8171450       -0.2419050       -1.3325860
H       -0.3011100       -3.2481710        1.2963670
O       -6.4133860        0.2086570        0.2339120
O        1.9736090        4.1596110       -2.4987600
C       -7.0636890       -0.8257050        0.9477260
H       -6.5501780       -1.0362700        1.8929680
H       -8.0704720       -0.4647560        1.1534520
H       -7.1189820       -1.7431370        0.3505640
C        2.2493390        5.1014590       -1.4772880
H        2.7609390        4.6258320       -0.6327600
H        2.9018730        5.8493140       -1.9252750
H        1.3295610        5.5817220       -1.1252320
69
1a''-A6-PQ-vdW G = -1706.051775
C       -0.0612090       -0.4533300        1.3484370
C       -0.5924360       -1.4279320        0.4014770
C        0.3414080       -2.5124260       -0.1137520
C        1.6233240       -2.6444330        0.6586710
C        2.0072870       -1.7433940        1.5788430
C        1.1525900       -0.6073470        1.9170000
H       -0.1757480       -3.4800700       -0.1508600
H        0.6189580       -2.2888350       -1.1569140
N       -2.7774900       -0.3384620        0.1142700
C       -4.1447860       -0.6654640        0.2032670
C       -5.1397620        0.1780840       -0.3169950
C       -4.5284560       -1.8748840        0.8013960
C       -6.4798890       -0.1822490       -0.2351620
H       -4.8621090        1.1148340       -0.7880230
C       -5.8710820       -2.2386980        0.8658770
H       -3.7704080       -2.5192700        1.2350490
C       -6.8490770       -1.3917900        0.3527560
H       -7.2510510        0.4719750       -0.6309880
H       -6.1696770       -3.1705820        1.3365430
H        2.2677010       -3.4858060        0.4130740
C        6.6063360       -2.9307600       -0.5410860
C        5.3736070       -2.6940610       -1.1337090
C        4.6442160       -1.5444960       -0.8172840
C        5.1376700       -0.5988720        0.1049480
C        6.3859200       -0.8557320        0.6879560
C        7.1085790       -2.0023030        0.3716690
C        3.3351880       -1.3519660       -1.4875610
C        4.3496960        0.6156180        0.4468150
C        3.0970670        0.8543200       -0.1515040
C        2.5143510       -0.1016720       -1.1191910
C        2.3375130        1.9799590        0.1803260
H        1.3642130        2.0966550       -0.2873380
C        2.8105170        2.8992200        1.1057770
C        4.0511210        2.6774860        1.7063330
C        4.8063530        1.5533790        1.3837070
H        7.1713580       -3.8238630       -0.7852340
H        4.9490560       -3.3901600       -1.8500600
H        6.8143030       -0.1613720        1.4001380
H        8.0717170       -2.1694850        0.8432560
H        2.2180360        3.7703550        1.3663020
H        4.4352360        3.3819600        2.4373080
H        5.7596580        1.4187280        1.8798340
O        1.4275580        0.0579150       -1.6356700
O        2.8926810       -2.1197910       -2.3166940
C       -2.3701610        1.0134680       -0.0708500
C       -2.8215540        2.0134050        0.8020720
C       -1.4835310        1.3555830       -1.0877680
C       -2.3962060        3.3241840        0.6518090
H       -3.5047200        1.7523830        1.6053490
C       -1.0383630        2.6705730       -1.2376430
H       -1.0993110        0.5860260       -1.7489640
C       -1.4933230        3.6607650       -0.3654670
H       -2.7379660        4.1033300        1.3252510
H       -0.3399630        2.8961440       -2.0354180
C       -1.8600090       -1.3876660       -0.0639490
H       -2.2379570       -2.2152720       -0.6658070
H        2.9605700       -1.8529570        2.0900290
H        1.5090510        0.1154650        2.6453170
H       -0.6872740        0.3827020        1.6430030
O       -8.1810550       -1.7329170        0.4554490
O       -1.1128360        4.9683920       -0.4189000
C       -8.6701200       -2.4341360       -0.6824190
H       -8.1221710       -3.3733450       -0.8228360
H       -9.7225620       -2.6480150       -0.4939530
H       -8.5750290       -1.8218010       -1.5868180
C       -0.1849450        5.3376180       -1.4227120
H       -0.5908750        5.1524580       -2.4234750
H       -0.0083820        6.4044500       -1.2931960
H        0.7600090        4.7934970       -1.3064300
69
1a''-A6-PQ-TS3 -1706.025408 ifreq = -1528.53 
C       -0.1280250        0.1345420        1.6255080
C       -0.6254450       -1.0392670        0.9580220
C        0.3170790       -2.1565110        0.7535620
C        1.5715320       -2.1117790        1.4527440
C        2.0137800       -0.9487290        2.0281650
C        1.1344110        0.1786090        2.1400770
H       -0.1214070       -3.1403260        0.5766990
H        0.8421580       -1.9192500       -0.4311140
N       -2.8358110       -0.2033870        0.2113470
C       -4.1925000       -0.6053070        0.0673530
C       -5.0123110       -0.0200490       -0.9100950
C       -4.7149790       -1.6066120        0.8823920
C       -6.3211950       -0.4406110       -1.0621700
H       -4.6139730        0.7597430       -1.5511700
C       -6.0317660       -2.0460240        0.7231170
H       -4.0977450       -2.0388150        1.6641880
C       -6.8405180       -1.4601610       -0.2503770
H       -6.9635830        0.0002920       -1.8170750
H       -6.4079570       -2.8257370        1.3739380
H        2.2217480       -2.9819910        1.4181450
C        5.0083860       -3.9652550       -1.3112750
C        3.8637400       -3.1878790       -1.3554370
C        3.8849740       -1.8506760       -0.9179050
C        5.0848200       -1.2856210       -0.4215400
C        6.2336660       -2.0931100       -0.3968420
C        6.2019370       -3.4110140       -0.8322280
C        2.6609770       -1.0620900       -0.9962790
C        5.0875510        0.1046720        0.0717800
C        3.9168720        0.8888280       -0.0134960
C        2.6654020        0.3539400       -0.6011130
C        3.8987430        2.2017880        0.4764280
H        2.9728390        2.7620990        0.3906970
C        5.0307040        2.7572360        1.0517220
C        6.1990570        1.9916790        1.1380690
C        6.2245950        0.6897310        0.6574500
H        4.9822660       -4.9949850       -1.6531970
H        2.9292150       -3.5882310       -1.7348770
H        7.1737000       -1.6934360       -0.0344820
H        7.1075280       -4.0082550       -0.8013140
H        5.0120340        3.7732250        1.4326280
H        7.0935080        2.4126280        1.5865730
H        7.1447530        0.1247880        0.7501550
O        1.6543080        1.0505050       -0.7195520
O        1.5712400       -1.5751690       -1.4226630
C       -2.4932360        1.1659690       -0.0125520
C       -3.2423900        2.1832490        0.5902800
C       -1.4012880        1.4938180       -0.8114750
C       -2.8976740        3.5110540        0.3915550
H       -4.0915870        1.9281790        1.2173230
C       -1.0358430        2.8254710       -0.9957660
H       -0.7837980        0.7152690       -1.2485990
C       -1.7865250        3.8400610       -0.3970080
H       -3.4662150        4.3114810        0.8530040
H       -0.1564550        3.0390640       -1.5906960
C       -1.8946940       -1.1704080        0.4347370
H       -2.2132060       -2.1620880        0.1169020
H        3.0051400       -0.9024330        2.4697560
H        1.4803290        1.0725630        2.6487540
H       -0.7823400        0.9876490        1.7639380
O       -8.1350310       -1.8023690       -0.4837510
O       -1.5117300        5.1664120       -0.5137170
C       -0.3797880        5.5352390       -1.2830310
H       -0.4881690        5.2091300       -2.3231600
H       -0.3313690        6.6224070       -1.2442550
H        0.5376510        5.1103230       -0.8608090
C       -8.6981250       -2.8279300        0.3150050
H       -8.7002850       -2.5454130        1.3736450
H       -9.7231340       -2.9505980       -0.0312470
H       -8.1528140       -3.7697290        0.1873980
69
2a-A6-HPQ-vdW G= -1706.081888
C        1.7145610       -0.9277620       -1.6008970
C        0.6056250       -1.7349720       -1.9257170
C        0.8125390       -2.9714480       -2.5686220
C        2.0888150       -3.3755750       -2.9266210
C        3.1791030       -2.5649070       -2.6064230
C        2.9908300       -1.3535650       -1.9401490
H       -0.0405710       -3.6090960       -2.7845250
N       -1.3134560       -0.2896460       -1.2923080
C       -2.6794730       -0.2318460       -0.8388470
C       -3.4785490        0.8591780       -1.1973200
C       -3.1922120       -1.2552200       -0.0487760
C       -4.7953730        0.9060580       -0.7775840
H       -3.0718960        1.6616430       -1.8033630
C       -4.5204110       -1.2114290        0.3712830
H       -2.5424550       -2.0591680        0.2858450
C       -5.3267960       -0.1294650        0.0065620
H       -5.4369100        1.7380990       -1.0457610
H       -4.8975680       -2.0097340        0.9980730
H        2.2386620       -4.3254090       -3.4276440
C        5.2568020       -0.5654120        1.4013130
C        4.2393850       -1.4735980        1.1920170
C        2.8982470       -1.1421740        1.4772990
C        2.5790160        0.1387400        2.0032030
C        3.6434550        1.0521510        2.1990850
C        4.9502140        0.7140330        1.9056530
C        1.8588230       -2.1225380        1.1664580
C        1.1972250        0.4605960        2.3264490
C        0.1851420       -0.5133360        2.0488510
C        0.5414830       -1.7230320        1.4180720
C       -1.1596290       -0.2370760        2.4276300
H       -1.9099440       -1.0027420        2.2661270
C       -1.5039920        0.9671830        3.0017220
C       -0.5176230        1.9504610        3.2320930
C        0.8020440        1.6821600        2.9098760
H        6.2861540       -0.8300070        1.1781810
H        4.4314280       -2.4656120        0.7936570
H        3.4405830        2.0436670        2.5902290
H        5.7426980        1.4381660        2.0694140
H       -2.5364020        1.1570670        3.2822880
H       -0.7859040        2.9005640        3.6826090
H        1.5491080        2.4399410        3.1241250
O       -0.4333120       -2.6164450        1.0233310
O        2.0951240       -3.2707180        0.6562020
C       -0.6143090        0.9636420       -1.4658220
C       -0.3884960        1.7848590       -0.3716270
C       -0.1687060        1.3174200       -2.7407300
C        0.3489400        2.9567210       -0.5314990
H       -0.7633940        1.5086300        0.6082350
C        0.5545810        2.4853170       -2.9056250
H       -0.3706230        0.6690920       -3.5880860
C        0.8330600        3.3022180       -1.7974060
H        0.5395820        3.5722710        0.3390890
H        0.9220890        2.7852760       -3.8806920
C       -0.7681960       -1.4421250       -1.5922370
H       -1.4618130       -2.2778990       -1.6150370
H        4.1836860       -2.8860270       -2.8637230
H        3.8447310       -0.7451710       -1.6621770
H        1.5930190        0.0031680       -1.0595950
H        0.1023770       -3.3775330        0.7130370
O       -6.6216610        0.0123660        0.3685030
O        1.5688560        4.4069350       -2.0527700
C       -7.2029720       -1.0017890        1.1744840
H       -6.6828670       -1.0835090        2.1345680
H       -8.2338260       -0.6952230        1.3419130
H       -7.1853940       -1.9680790        0.6596110
C        1.9212320        5.2380130       -0.9561780
H        2.5021720        4.6786320       -0.2152470
H        2.5303030        6.0382620       -1.3725040
H        1.0288220        5.6622370       -0.4844260
30
1aMorp G = -559.007374
C       -1.0542070       -0.4909040        2.0897870
C       -1.4796530        0.8993440        1.6930700
C       -0.7479200        2.0181630        2.3853730
C        0.7648470        1.8979760        2.1561780
C        1.2420000        0.4863220        2.3821890
C        0.4267210       -0.5715950        2.3722010
H       -1.1168400        2.9900600        2.0427670
H       -1.3211270       -1.1948820        1.2913070
H       -0.9384730        1.9577750        3.4661850
H        1.3011380        2.5813320        2.8240990
C       -2.4159910        1.1372590        0.7655610
H       -2.6478800        2.1690810        0.4852570
H        2.3048170        0.3371900        2.5615290
H        0.8318960       -1.5639670        2.5593670
H        1.0120920        2.2100660        1.1323690
H       -1.6047130       -0.8241250        2.9841880
C       -4.1584610       -0.5393650        0.9401390
C       -3.7723980        0.5925030       -1.1394960
C       -4.7835980       -1.6864790        0.1622460
H       -4.9488510        0.1686310        1.2474890
H       -3.6771030       -0.9258310        1.8423030
C       -4.4129170       -0.5824780       -1.8618890
H       -4.5419840        1.3612690       -0.9400590
H       -2.9998560        1.0358220       -1.7751130
H       -5.5794000       -2.1584830        0.7425100
H       -4.0117610       -2.4370230       -0.0692310
H       -4.9390610       -0.2450110       -2.7574480
H       -3.6342750       -1.3043370       -2.1519360
N       -3.1592410        0.1293680        0.1018800
O       -5.3744670       -1.2236240       -1.0406210
54
1aMorp-PQ-vdW G = -1247.528236
C       -1.0791910       -0.4849900        2.0372340
C       -1.4899410        0.9207070        1.6834790
C       -0.7488880        2.0152370        2.4040460
C        0.7681370        1.8909200        2.2039080
C        1.2321380        0.4630650        2.3158870
C        0.4084010       -0.5893310        2.2677340
H       -1.1012120        2.9982950        2.0742640
H       -1.3790800       -1.1651910        1.2277770
H       -0.9635970        1.9380580        3.4795600
H        1.2951630        2.5050330        2.9437150
C        0.9812230        3.2726760       -1.4717560
C        0.3214060        2.0507870       -1.4752820
C        1.0090070        0.8741800       -1.1664950
C        2.3822010        0.8934070       -0.8527430
C        3.0287820        2.1369000       -0.8507210
C        2.3404260        3.3078270       -1.1559890
C        0.2479400       -0.3977100       -1.1732220
C        3.1043900       -0.3637400       -0.5215010
C        2.4054430       -1.5786720       -0.3734140
C        0.9411360       -1.6485260       -0.5974410
C        3.0690970       -2.7556020       -0.0175250
H        2.4843000       -3.6637790        0.0884290
C        4.4424510       -2.7533560        0.1877040
C        5.1496210       -1.5608990        0.0291740
C        4.4903450       -0.3854440       -0.3198750
H        0.4459010        4.1872710       -1.7031790
H       -0.7381110        1.9814160       -1.7003680
H        4.0794860        2.2107500       -0.5978880
H        2.8702450        4.2549290       -1.1394340
H        4.9588210       -3.6673180        0.4606830
H        6.2248240       -1.5429210        0.1761640
H        5.0780040        0.5167710       -0.4383990
O        0.2799620       -2.6422480       -0.3842460
O       -0.8729050       -0.5020600       -1.6213370
C       -2.4429950        1.1806060        0.7774670
H       -2.6612960        2.2183050        0.5016650
H        2.3011700        0.2929550        2.4401760
H        0.8154420       -1.5937720        2.3745740
H        1.0511780        2.2895030        1.2203340
H       -1.6054840       -0.8354550        2.9396950
C       -4.2095040       -0.4823720        0.9656360
C       -3.7704120        0.5855910       -1.1435780
C       -4.7662210       -1.6772240        0.2067540
H       -5.0353770        0.2069580        1.2206030
H       -3.7463730       -0.8199350        1.8967920
C       -4.3434620       -0.6375070       -1.8424890
H       -4.5651780        1.3444420       -1.0123300
H       -2.9740670        1.0087870       -1.7621830
H       -5.5699000       -2.1557140        0.7711540
H       -3.9595610       -2.4063440        0.0329210
H       -4.8417770       -0.3560620       -2.7729130
H       -3.5260090       -1.3394520       -2.0621650
N       -3.2070170        0.1838180        0.1368160
O       -5.3217540       -1.2748730       -1.0343300
54
1aMorp-PQ-TS1 G = -1247.483286 ifreq = -1286.42
C       -1.3197390       -1.6858900        1.0599230
C       -1.8531860       -0.4455400        1.6744960
C       -0.9924810        0.0773020        2.8083980
C        0.4834350        0.1860640        2.4014240
C        0.9401010       -1.0790420        1.7200450
C        0.0275630       -2.0409440        1.3489370
H       -1.3600120        1.0453860        3.1601350
H       -0.8949660       -1.3260180       -0.1842560
H       -1.0565720       -0.6288810        3.6486740
H        1.1047660        0.3432380        3.2908930
C        0.2668450        3.2294060       -0.4872740
C        0.0545260        1.8694420       -0.6545470
C        1.1296070        0.9686880       -0.6210160
C        2.4453600        1.4353020       -0.4122800
C        2.6364940        2.8164010       -0.2535820
C        1.5668420        3.7029560       -0.2873780
C        0.8573970       -0.4596870       -0.7955040
C        3.5711140        0.4746780       -0.3688200
C        3.3524750       -0.8942970       -0.6271970
C        1.9912560       -1.4240010       -0.9155960
C        4.4130850       -1.8061930       -0.6094150
H        4.1937990       -2.8478740       -0.8204230
C        5.7029530       -1.3829180       -0.3241460
C        5.9315170       -0.0312810       -0.0531350
C        4.8833390        0.8804580       -0.0761120
H       -0.5704520        3.9191790       -0.5127560
H       -0.9457940        1.4732690       -0.8012500
H        3.6323840        3.2174870       -0.1074330
H        1.7479180        4.7652970       -0.1598470
H        6.5231130       -2.0928820       -0.3074470
H        6.9337720        0.3152840        0.1783270
H        5.1003070        1.9190340        0.1432820
O        1.7999950       -2.5911810       -1.2252250
O       -0.3131190       -0.8485780       -1.1402920
C       -2.9675930        0.2430990        1.3331890
H       -3.2012420        1.1140550        1.9445850
H        1.9906410       -1.3502020        1.7936080
H        0.3810320       -3.0119290        1.0129430
H        0.6372170        1.0666400        1.7647720
H       -2.0070510       -2.4946790        0.8192410
C       -3.8204080       -1.0224020       -0.6284960
C       -5.2433230        0.5168050        0.5935600
C       -4.6531050       -0.7108590       -1.8650040
H       -4.1998290       -1.9410020       -0.1503000
H       -2.7898550       -1.1846000       -0.9468730
C       -6.0083400        0.7726380       -0.6944080
H       -5.7612890       -0.2652430        1.1737760
H       -5.2162170        1.4295660        1.1959720
H       -4.7017790       -1.5861400       -2.5157030
H       -4.1896080        0.1215920       -2.4162930
H       -7.0565190        0.9910690       -0.4796030
H       -5.5633250        1.6266650       -1.2279210
N       -3.8727820        0.1057090        0.2925530
O       -5.9862960       -0.3726640       -1.5270280
54
1a'Morp-HPQ-vdW G = -1247.519094
C        0.4438130        0.8098080       -1.4686550
C        0.9075300        1.8854970       -0.7885300
C        0.1382860        3.1908190       -0.8420010
C       -1.3656540        2.9710390       -1.0170390
C       -1.6784740        1.8625280       -1.9833070
C       -0.8117250        0.8599650       -2.2075880
H        0.3263250        3.7780080        0.0626900
H        0.5279180        3.7773900       -1.6860440
H       -1.8352260        3.9029790       -1.3457140
C       -4.8009150        0.8982310        0.6342630
C       -3.5519400        1.1446280        1.1613150
C       -2.4825250        0.2333460        0.9553710
C       -2.7125180       -0.9586110        0.2084960
C       -4.0056630       -1.1763230       -0.3148820
C       -5.0321620       -0.2725850       -0.1162960
C       -1.1814300        0.5090400        1.4479270
C       -1.6125220       -1.8919710        0.0259000
C       -0.3378710       -1.5903850        0.5794850
C       -0.0918230       -0.3338100        1.2726680
C        0.7188570       -2.5173010        0.4428710
H        1.6632690       -2.2755140        0.9199610
C        0.5516060       -3.6980540       -0.2506180
C       -0.6984970       -3.9895640       -0.8302210
C       -1.7518010       -3.1080320       -0.6850480
H       -5.6091750        1.6042540        0.8009570
H       -3.3635350        2.0399740        1.7459050
H       -4.2106480       -2.0731830       -0.8896700
H       -6.0152890       -0.4689790       -0.5319300
H        1.3730230       -4.4026730       -0.3416240
H       -0.8411710       -4.9142270       -1.3808520
H       -2.7074250       -3.3676040       -1.1274340
O        1.0858540        0.0356950        1.6771370
O       -0.9454850        1.6979690        2.0947700
C        2.0242490        1.7869650        0.1195390
H        1.9498810        2.3306100        1.0578730
H       -2.6657870        1.8385900       -2.4381940
H       -1.0743340        0.0203470       -2.8427560
H       -1.8248020        2.7111510       -0.0538830
H        0.9513440       -0.1496310       -1.3984560
H       -0.0213460        1.6100200        2.3925830
C        3.6150390        0.5482920       -1.3188860
C        4.1191940        1.0084620        1.0186570
C        3.7908750       -0.9403510       -1.0297050
H        4.5844450        0.9805690       -1.5898780
H        2.8994580        0.7350790       -2.1178890
C        4.2580120       -0.4994970        1.2272140
H        5.0834270        1.4500940        0.7465910
H        3.7236470        1.4857610        1.9162610
H        4.2088850       -1.4432110       -1.9036840
H        2.8203980       -1.3919770       -0.7815900
H        5.0091190       -0.7019750        1.9926320
H        3.2824270       -0.8947480        1.5374510
N        3.1830340        1.2229260       -0.0912390
O        4.7061660       -1.1254640        0.0343170
54
1a'Morp-HPQ-TS2 G = -1247.503221 ifreq = -1455.29
C       -1.8734270        1.6268890       -1.0391590
C       -1.4270610        1.9315970        0.2395710
C       -2.4750570        2.1119030        1.3336940
C       -3.6349530        1.1626520        1.1144500
C       -4.0704240        1.0579150       -0.2375610
C       -3.2247590        1.3160180       -1.3048980
H       -2.0190640        1.9449030        2.3177450
H       -2.8109720        3.1613560        1.3185330
H       -4.4219290        1.2132490        1.8679890
C       -2.3361550       -2.5871270       -2.0696070
C       -2.3772870       -2.0873290       -0.7845730
C       -1.1884130       -1.8151090       -0.0749130
C        0.0686110       -2.0807330       -0.6776440
C        0.0801710       -2.5876700       -1.9974910
C       -1.0934140       -2.8331970       -2.6835050
C       -1.2678790       -1.2411310        1.2540190
C        1.2890800       -1.8268220        0.0766230
C        1.1939560       -1.1933570        1.3473530
C       -0.0944590       -0.8788470        1.8785320
C        2.3713020       -0.9265570        2.0886180
H        2.2759990       -0.4449770        3.0569570
C        3.6080450       -1.3040090        1.6053530
C        3.7074230       -1.9649040        0.3660870
C        2.5687530       -2.2138010       -0.3779140
H       -3.2574810       -2.7877910       -2.6078590
H       -3.3229440       -1.8827380       -0.2922310
H        1.0246310       -2.7815910       -2.4943890
H       -1.0543950       -3.2179460       -3.6978310
H        4.5020740       -1.1077100        2.1896050
H        4.6764680       -2.2807460       -0.0066370
H        2.6697500       -2.7305710       -1.3260800
O       -0.1644210       -0.2523150        3.0940060
O       -2.4199470       -1.0271280        1.8627490
C       -0.0749490        2.0336200        0.6249090
H        0.1491240        1.8113270        1.6705570
H       -5.0489550        0.6265480       -0.4420990
H       -3.5280140        1.0802590       -2.3183700
H       -3.1152730       -0.0029860        1.3773460
H       -1.1613900        1.4799870       -1.8475410
H       -1.1114980       -0.2651720        3.3224840
C        0.9783070        2.9810480       -1.4229900
C        2.3426930        2.2729900        0.4470460
C        1.7862700        2.0581940       -2.3314070
H        1.4888060        3.9502460       -1.3698630
H       -0.0399480        3.1417250       -1.7683200
C        3.1285840        1.3968160       -0.5255610
H        2.7983490        3.2677350        0.5162570
H        2.3061110        1.8094680        1.4347800
H        1.8572860        2.4751170       -3.3375560
H        1.3133670        1.0644810       -2.3799780
H        4.1753140        1.3346080       -0.2217820
H        2.6952720        0.3883210       -0.5346510
O        3.1071990        1.9460420       -1.8341090
N        0.9809890        2.4236880       -0.0717740
54
1a''Morp-H2PQ G = -1247.539611
C        1.2166990       -2.2683940        0.0495030
C        0.8509220       -1.5267740        1.2493990
C        1.9407660       -1.2185560        2.2660480
C        3.3410420       -1.3932350        1.7386840
C        3.5928360       -2.0281110        0.5809740
C        2.5046290       -2.5157160       -0.2676560
H        1.8063160       -0.2038920        2.6676120
H        1.8368060       -1.8882910        3.1330210
H        4.1595530       -1.0420060        2.3636120
C        2.2570990       -0.2419140       -3.1437510
C        2.5976420        0.3513220       -1.9461820
C        1.6129100        0.9618840       -1.1397510
C        0.2677530        1.0146490       -1.5867740
C       -0.0538070        0.3722980       -2.8022120
C        0.9159600       -0.2491050       -3.5655630
C        1.9482220        1.5190880        0.1408750
C       -0.7174420        1.7396020       -0.7949670
C       -0.3421370        2.2842050        0.4592290
C        1.0129650        2.1307550        0.9145580
C       -1.2849260        2.9831140        1.2443880
H       -0.9719940        3.3792490        2.2043450
C       -2.5736070        3.1718540        0.7859050
C       -2.9484480        2.6672200       -0.4726090
C       -2.0387330        1.9658600       -1.2409140
H        3.0222850       -0.7110150       -3.7542750
H        3.6312220        0.3480680       -1.6134660
H       -1.0803530        0.3585550       -3.1514170
H        0.6407620       -0.7355270       -4.4957970
H       -3.2919000        3.7169290        1.3898140
H       -3.9553820        2.8285800       -0.8446390
H       -2.3523800        1.5962970       -2.2107600
O        1.3258760        2.6269380        2.1418170
O        3.2364010        1.4803330        0.6275880
C       -0.4083060       -1.0950210        1.4811670
H       -0.5809300       -0.4022710        2.3108720
H        4.6175560       -2.1776880        0.2510510
H        2.7524950       -3.0050350       -1.2040360
H        3.5526270        0.5596400        0.6291660
H        0.4314040       -2.5269530       -0.6552640
H        2.2746940        2.4815650        2.2798340
C       -1.9317080       -2.8548450        0.7210640
C       -2.7130110       -0.6104510        1.0052160
C       -2.9974740       -3.0618210       -0.3441270
H       -2.3375380       -3.1490810        1.7049030
H       -1.0647980       -3.4829910        0.5100490
C       -3.7594040       -0.8675890       -0.0663480
H       -3.1406840       -0.8442570        1.9973620
H       -2.4185520        0.4412580        0.9916100
H       -3.3551240       -4.0937710       -0.3379380
H       -2.5736070       -2.8311020       -1.3343960
H       -4.6713730       -0.3009090        0.1365810
H       -3.3571620       -0.5645200       -1.0455870
O       -4.1263280       -2.2379910       -0.1036720
N       -1.5434550       -1.4409970        0.7364190
52
1''Morp-PQ-vdW G = -1246.332813
C       -1.5230690        0.0717660        1.3933020
C       -1.8301970       -1.2366340        0.8194960
C       -0.7058340       -2.2505800        0.6798210
C        0.5791170       -1.8485340        1.3473330
C        0.7672110       -0.6328330        1.8879910
C       -0.3093940        0.3574270        1.9058320
H       -1.0226800       -3.2335950        1.0513800
H       -0.4827180       -2.3971440       -0.3884630
H        1.3854940       -2.5789530        1.3510050
C        5.4052480       -1.9774200       -0.1076260
C        4.1350850       -2.0667920       -0.6601890
C        3.2806260       -0.9605390       -0.6547930
C        3.6846900        0.2698220       -0.0978220
C        4.9706580        0.3375140        0.4552830
C        5.8172230       -0.7670340        0.4517550
C        1.9318780       -1.1271210       -1.2495130
C        2.7709370        1.4433860       -0.0988360
C        1.4668160        1.3420620       -0.6225290
C        0.9586630        0.0645270       -1.1743160
C        0.5975580        2.4365710       -0.6163050
H       -0.3999320        2.2998890       -1.0217560
C        1.0057230        3.6559140       -0.0943380
C        2.2943210        3.7709800        0.4294620
C        3.1616870        2.6825340        0.4273000
H        6.0671020       -2.8367520       -0.1091970
H        3.7760760       -2.9905070       -1.1027160
H        5.3311470        1.2564860        0.9006550
H        6.8060950       -0.6792940        0.8903340
H        0.3320760        4.5060940       -0.0903730
H        2.6304250        4.7161980        0.8437650
H        4.1527500        2.8180660        0.8423730
O       -0.1773680       -0.0797350       -1.5746250
O        1.5670440       -2.1490800       -1.7929490
C       -3.0703480       -1.5349360        0.3864500
H       -3.2944000       -2.5454670        0.0287250
H        1.7242840       -0.3738530        2.3341220
H       -0.1169470        1.3280090        2.3539450
H       -2.3297610        0.7969610        1.4489620
C       -3.9897610        0.3287360       -0.8361500
C       -5.4459390       -1.1941460        0.3130150
C       -5.0799380        1.3842640       -0.7558090
H       -4.0824170       -0.2213190       -1.7893690
H       -3.0016700        0.7972430       -0.8115870
C       -6.5030150       -0.1009510        0.3538710
H       -5.6014440       -1.8206370       -0.5850750
H       -5.5426070       -1.8308250        1.1977310
H       -5.0475390        2.0413350       -1.6276720
H       -4.9440060        1.9870000        0.1559260
H       -7.5052140       -0.5300700        0.2880430
H       -6.4131670        0.4607730        1.2962870
O       -6.3662200        0.7860040       -0.7435770
N       -4.1183240       -0.5878630        0.3051500
52
1a''Morp-PQ-TS3  G= -1246.302952
C       -1.7989050        0.4315480        1.3499380
C       -2.0002930       -0.9380630        0.9952150
C       -0.8662070       -1.8709540        1.1438850
C        0.3033750       -1.3763910        1.8263320
C        0.4594410       -0.0405820        2.0968400
C       -0.6225400        0.8710870        1.8930530
H       -1.1116630       -2.9275680        1.2765500
H       -0.3427670       -1.9001230       -0.0402060
H        1.1115710       -2.0694640        2.0449640
C        4.2149230       -3.1261870       -0.4760410
C        2.9286380       -2.6600710       -0.6873340
C        2.6401360       -1.2845540       -0.6171150
C        3.6715080       -0.3593970       -0.3268640
C        4.9695960       -0.8575940       -0.1259830
C        5.2427900       -2.2166440       -0.1971390
C        1.2715400       -0.8371190       -0.8580010
C        3.3524380        1.0763470       -0.2205500
C        2.0351530        1.5280550       -0.4539130
C        0.9420250        0.5927930       -0.8121820
C        1.7150210        2.8870390       -0.3268550
H        0.6883820        3.1849810       -0.5141140
C        2.6840960        3.8133370        0.0245870
C        3.9943130        3.3781690        0.2536880
C        4.3195760        2.0342370        0.1339360
H        4.4264210       -4.1892660       -0.5333570
H        2.1167690       -3.3421620       -0.9176270
H        5.7870210       -0.1792340        0.0893200
H        6.2565830       -2.5696780       -0.0376920
H        2.4308610        4.8641880        0.1213340
H        4.7645870        4.0915000        0.5299440
H        5.3426760        1.7334780        0.3269530
O       -0.2086020        0.9946840       -1.0177110
O        0.3448650       -1.6760350       -1.1182030
C       -3.1902470       -1.4107590        0.4644810
H       -3.4044790       -2.4789920        0.5366910
H        1.3851480        0.3163060        2.5393130
H       -0.5116770        1.9089780        2.1881860
H       -2.6301700        1.1248630        1.2678430
C       -3.8894500        0.5218710       -0.9504930
C       -5.4846900       -1.2045990       -0.3673820
C       -4.9174680        1.5756700       -0.5615640
H       -4.0380060        0.2671250       -2.0101110
H       -2.8598940        0.8582540       -0.8259420
C       -6.4694760       -0.0994790        0.0106820
H       -5.6292770       -1.4790430       -1.4216250
H       -5.6377610       -2.0848830        0.2605880
H       -4.8268220        2.4578110       -1.1978200
H       -4.7821470        1.8730440        0.4897980
H       -7.4949820       -0.4088380       -0.2012800
H       -6.3732200        0.1249050        1.0838250
O       -6.2314780        1.0708510       -0.7509930
N       -4.1338850       -0.6941060       -0.1753750
52
2a’-Morp-PQ-vdW G= -1246.371144
C        0.2111980        0.5352120        1.8748440
C       -0.1323010       -0.7333870        1.3767930
C        0.6493260       -1.8419830        1.7563940
C        1.7040890       -1.7008570        2.6473280
C        2.0148520       -0.4409400        3.1592450
C        1.2726330        0.6710880        2.7637270
H        0.4241400       -2.8196700        1.3403560
H       -1.3231900       -1.1089250       -2.8279180
H        2.2950380       -2.5675370        2.9240130
C        3.1885710       -2.7060850       -0.9377270
C        1.9572910       -2.3562680       -1.4573210
C        1.4915160       -1.0214840       -1.3745090
C        2.3042470       -0.0298550       -0.7517870
C        3.5536830       -0.4245560       -0.2365060
C        3.9958610       -1.7341560       -0.3212460
C        0.1977530       -0.6693350       -1.8441580
C        1.8018530        1.3377340       -0.6601300
C        0.5042380        1.6444750       -1.1410950
C       -0.3412930        0.6227860       -1.7581420
C       -0.0136550        2.9487030       -1.0041920
H       -1.0123670        3.1342320       -1.3880260
C        0.7281120        3.9464460       -0.4040970
C        2.0236930        3.6565950        0.0648060
C        2.5449510        2.3835570       -0.0662910
H        3.5343140       -3.7332500       -1.0093760
H        1.3273860       -3.0967330       -1.9404120
H        4.1922760        0.3058780        0.2489420
H        4.9632960       -2.0066720        0.0882490
H        0.3223310        4.9481370       -0.3007440
H        2.6199100        4.4358750        0.5298900
H        3.5443340        2.1922480        0.3091370
O       -1.5279510        0.8550300       -2.1709030
O       -0.5724830       -1.6205170       -2.4712680
C       -1.1870970       -1.0424710        0.4141120
H       -1.0589220       -1.9798600       -0.1239120
H        2.8468720       -0.3221020        3.8460190
H        1.5370460        1.6601720        3.1230750
H       -0.2862190        1.4314430        1.5222190
C       -2.8494070        0.7368510        0.8747210
C       -3.3166800       -1.0541710       -0.7327830
C       -4.2338460        0.4650220        1.4614800
H       -2.8813980        1.5218660        0.1123220
H       -2.1788220        1.0271050        1.6787650
C       -4.6535180       -1.2623610       -0.0347800
H       -3.4123230       -0.3432640       -1.5570070
H       -2.9133940       -1.9953360       -1.1113340
H       -4.6547590        1.3987400        1.8382260
H       -4.1446540       -0.2483170        2.2951470
H       -5.3934090       -1.6126280       -0.7564280
H       -4.5568050       -2.0065880        0.7705010
O       -5.1297290       -0.0396370        0.4945460
N       -2.3493990       -0.4795990        0.2224530
36
CQ G= -1070.742663
C        0.2579060       -2.6576370       -3.6878940
C       -0.1720990       -1.8737940       -2.6376850
C       -1.5257850       -1.8667370       -2.2640680
C       -2.4647270       -2.6515390       -2.9454910
C       -2.0266710       -3.4592770       -4.0269190
C       -0.6554030       -3.4614850       -4.3991270
C       -1.9464080       -1.0122090       -1.1319960
C       -3.8791150       -2.6568510       -2.5713270
C       -4.3636510       -1.8779440       -1.5128230
C       -3.4445050       -1.0174320       -0.7360730
C       -5.7247280       -1.8960410       -1.1675190
H       -6.0547200       -1.2760810       -0.3405120
C       -6.6120510       -2.6858040       -1.8683730
C       -6.1643230       -3.4843340       -2.9398250
C       -4.7885690       -3.4712300       -3.2948420
H        1.3044350       -2.6637330       -3.9776110
H        0.5192910       -1.2499990       -2.0808690
H       -7.6647320       -2.7005140       -1.6021080
O       -3.8060180       -0.3218490        0.1883330
O       -1.1796850       -0.3136600       -0.5049150
C       -4.3321990       -4.2818210       -4.3843380
C       -2.9560470       -4.2764920       -4.7485410
C       -2.5105880       -5.0758240       -5.8213960
C       -5.2439920       -5.0873910       -5.0971270
C       -0.2311410       -4.2857140       -5.4957070
C       -7.0693160       -4.3144500       -3.6839550
C       -6.6279920       -5.0811530       -4.7161370
H       -7.3203400       -5.7059450       -5.2733590
C       -3.4456220       -5.8774170       -6.5234960
C       -4.7730010       -5.8830200       -6.1717850
H        0.8195330       -4.2780970       -5.7702630
H       -3.0944040       -6.4903810       -7.3486030
H       -5.4817690       -6.5006720       -6.7158750
H       -8.1181470       -4.3155520       -3.4023380
C       -1.1196270       -5.0579110       -6.1756510
H       -0.7891360       -5.6782570       -7.0039950
75
1a-A4-CQ-vdW G= -1860.501289
C       -3.8675490       -0.5722720       -0.0979430
C       -3.2657580        0.6302240       -0.7956380
C       -4.1809920        1.8217760       -0.9813750
C       -4.9892320        2.1812860        0.2700130
C       -5.6079400        0.9573540        0.8827340
C       -5.1074810       -0.2656360        0.7011660
H       -3.6025110        2.6870620       -1.3232490
H       -3.1226700       -1.0185110        0.5749940
H       -4.8942550        1.5769540       -1.7828250
N       -1.0729450       -0.3258680       -1.4672600
C        0.2161850       -0.0613610       -1.9933290
C        1.1818000       -1.0852540       -1.9987900
C        0.5853970        1.1896100       -2.5170760
C        2.4579210       -0.8642090       -2.5052160
H        0.9399380       -2.0612890       -1.5954040
C        1.8663610        1.3945430       -3.0246200
H       -0.1008660        2.0257960       -2.5317230
C        2.8165590        0.3773810       -3.0261810
H        3.1802640       -1.6753290       -2.4759280
H        2.1190630        2.3770620       -3.4139020
H        3.8156950        0.5516890       -3.4114570
H       -5.7693270        2.9027540        0.0021800
C       -0.5241160       -2.0833520        2.8946240
C       -1.3494070       -0.9865590        2.7499320
C       -0.8980350        0.1590450        2.0736690
C        0.4000920        0.2210390        1.5523720
C        1.2573520       -0.8999040        1.7080880
C        0.7856710       -2.0650370        2.3717450
C       -1.7978680        1.3319240        1.9794590
C        0.9032600        1.4226680        0.8888740
C        0.0889850        2.5428110        0.6821350
C       -1.3099180        2.5540460        1.1667600
C        0.5942300        3.6937590        0.0544220
H       -0.0726250        4.5385850       -0.0848230
C        1.9108420        3.7461200       -0.3529790
C        2.7624010        2.6396610       -0.1614330
C        2.2520960        1.4639770        0.4497550
H       -0.8767320       -2.9743290        3.4061320
H       -2.3590110       -0.9838740        3.1495320
H        2.3050450        4.6400610       -0.8278780
O       -2.0614360        3.4925060        1.0004580
O       -2.8663550        1.3903250        2.5497790
C       -1.5448810       -1.6795020       -1.5829980
C       -1.2927820       -2.6060330       -0.5760910
C       -2.2610090       -2.0562440       -2.7187590
C       -1.7681750       -3.9105600       -0.6936100
H       -0.7351340       -2.2888730        0.2984420
C       -2.7443270       -3.3588370       -2.8327180
H       -2.4483220       -1.3197400       -3.4953200
C       -2.4999490       -4.2876750       -1.8199960
H       -1.5723190       -4.6275390        0.0980190
H       -3.3113930       -3.6482020       -3.7118080
H       -2.8780250       -5.3010450       -1.9095110
C       -2.0343810        0.6916630       -1.3451750
H       -1.7445030        1.6406630       -1.7804410
H       -6.4864220        1.0871150        1.5115090
H       -5.5858520       -1.1213730        1.1737740
H       -4.3404580        2.6692130        1.0063210
H       -4.0993580       -1.3661430       -0.8236660
C        3.1036980        0.3246590        0.6079340
C        2.6017320       -0.8606250        1.2152630
C        4.4367610        0.3694700        0.1516580
C        3.4336100       -1.9915770        1.3428830
C        4.9328780        1.5785670       -0.4397860
H        5.9657120        1.6039170       -0.7764690
C        2.9177330       -3.1701040        1.9799490
H        3.5665570       -4.0373780        2.0653570
C        4.7632180       -1.9323000        0.8531380
C        5.2519000       -0.7834000        0.2808520
C        4.1321070        2.6673650       -0.5878050
H        4.5120340        3.5769630       -1.0442960
C        1.6542060       -3.2031290        2.4819700
H        1.2776560       -4.0937270        2.9767510
H        6.2754550       -0.7442760       -0.0813750
H        5.3961420       -2.8100470        0.9487390
75
1a-A4-CQ-TS1 G= -1860.464669 ifreq=-1456.62
C       -4.0142220        0.2492930        0.2123490
C       -3.0346530        0.8926280       -0.6086350
C       -3.3817170        2.2703360       -1.1507780
C       -4.4621450        3.0106080       -0.3541130
C       -5.6067190        2.1051160       -0.0053080
C       -5.3774480        0.8109150        0.2635640
H       -2.4810010        2.8914600       -1.2230770
H       -3.4517560        0.6682850        1.3804840
H       -3.7442330        2.1186690       -2.1782390
N       -1.2910920       -0.8723660       -0.9231870
C        0.0336930       -1.1692730       -1.3821510
C        0.6001140       -2.4141630       -1.0723380
C        0.7794060       -0.2663770       -2.1527750
C        1.8772950       -2.7413800       -1.5172670
H        0.0488870       -3.1271860       -0.4709260
C        2.0598170       -0.6041320       -2.5873510
H        0.3862500        0.7040100       -2.4318050
C        2.6201620       -1.8401470       -2.2773940
H        2.2956120       -3.7068640       -1.2494790
H        2.6210060        0.1199560       -3.1714150
H        3.6220150       -2.0906770       -2.6101760
H       -4.8068010        3.8744340       -0.9298200
C        0.1696500       -1.9482690        2.8013860
C       -0.7825760       -0.9601120        2.6711360
C       -0.4972760        0.2295920        1.9673250
C        0.7804290        0.4175100        1.4088440
C        1.7536190       -0.6070340        1.5197960
C        1.4482770       -1.8036980        2.2181620
C       -1.5232780        1.2431680        1.8102440
C        1.0913010        1.6265090        0.6754580
C        0.1535360        2.6623030        0.5607670
C       -1.1703690        2.5599640        1.2229690
C        0.4559250        3.8149420       -0.1870750
H       -0.2932250        4.5982290       -0.2463860
C        1.6706680        3.9358100       -0.8296240
C        2.6425510        2.9155420       -0.7288160
C        2.3553190        1.7590590        0.0402600
H       -0.0587170       -2.8592080        3.3489120
H       -1.7691860       -1.0737000        3.1096070
H        1.8950580        4.8207260       -1.4185180
O       -1.9366650        3.5197170        1.2812610
O       -2.7032600        1.0579570        2.2787220
C       -2.2314720       -1.9676430       -0.9301520
C       -2.3779150       -2.8150880        0.1642810
C       -3.0055410       -2.1527080       -2.0758250
C       -3.3126780       -3.8493690        0.1140790
H       -1.7727600       -2.6504970        1.0489160
C       -3.9430200       -3.1811080       -2.1188440
H       -2.8747020       -1.4791430       -2.9180240
C       -4.0992710       -4.0304630       -1.0223060
H       -3.4294650       -4.5072470        0.9692120
H       -4.5500380       -3.3195570       -3.0076250
H       -4.8311100       -4.8310180       -1.0552060
C       -1.7686710        0.4143840       -0.9236230
H       -1.0811710        1.1442100       -1.3348590
H       -6.6078590        2.5181660        0.0825610
H       -6.1812700        0.1539430        0.5831800
H       -4.0185700        3.4003480        0.5721470
H       -3.9393530       -0.8233910        0.3665910
C        3.3269780        0.7148680        0.1447870
C        3.0295070       -0.4628870        0.8880520
C        4.5660950        0.8343270       -0.5188470
C        3.9795930       -1.5027110        0.9683080
C        4.8334390        2.0144620       -1.2875730
H        5.7917790        2.0969110       -1.7932060
C        3.6531940       -2.6912060        1.6987700
H        4.3949320       -3.4830900        1.7584770
C        5.2254200       -1.3533980        0.3050750
C        5.5088370       -0.2217290       -0.4181870
C        3.9122290        3.0123100       -1.3892680
H        4.1242240        3.9020460       -1.9754670
C        2.4380180       -2.8359430        2.2976820
H        2.1958090       -3.7442010        2.8427660
H        6.4629660       -0.1216300       -0.9285410
H        5.9531090       -2.1576580        0.3720990
75
1a’-A4-HCQ-vdW G= -1860.495473
C       -4.0045430        0.3605910        0.1609130
C       -3.3097010       -0.7116750        0.6335350
C       -4.0375030       -2.0364880        0.8122110
C       -5.1679740       -2.2258860       -0.1950360
C       -5.9665420       -0.9699640       -0.3814790
C       -5.4052880        0.2415890       -0.2068680
H       -3.3291750       -2.8633660        0.7125220
H       -3.3951260       -1.2576230       -2.5323950
H       -4.4425730       -2.0603260        1.8347820
N       -1.1353410        0.2350690        1.4332020
C        0.1786590       -0.0493280        1.9665090
C        1.1740830        0.9265080        1.8907190
C        0.4364070       -1.2748320        2.5853560
C        2.4358250        0.6601660        2.4140050
H        0.9840430        1.8762990        1.4043640
C        1.7060540       -1.5305320        3.0944300
H       -0.3407860       -2.0233700        2.6931040
C        2.7099280       -0.5673720        3.0119410
H        3.2148540        1.4110990        2.3211550
H        1.9043800       -2.4893830        3.5623890
H       -5.8150260       -3.0473230        0.1254360
C        0.0410090        2.5891320       -2.7010280
C       -0.9300020        1.6262870       -2.7319050
C       -0.6987960        0.3314440       -2.1633250
C        0.5788030        0.0459310       -1.6021770
C        1.5807970        1.0547530       -1.5717200
C        1.3156880        2.3433240       -2.1006500
C       -1.6831850       -0.6659920       -2.1416880
C        0.8477230       -1.2519530       -1.0810530
C       -0.1492250       -2.2566110       -1.1009360
C       -1.4642440       -1.9836130       -1.6515930
C        0.1441650       -3.5378950       -0.5604410
H       -0.6400990       -4.2887110       -0.5910660
C        1.3782070       -3.8181400       -0.0320770
C        2.4066440       -2.8313100       -0.0085480
C        2.1323850       -1.5443950       -0.5302640
H       -0.1480660        3.5691790       -3.1322680
H       -1.8967300        1.8271730       -3.1826580
H        1.5930640       -4.8040420        0.3724870
O       -2.4125290       -2.8347720       -1.7049810
O       -2.9251860       -0.4054680       -2.6250580
C       -1.6105280        1.5955380        1.5637270
C       -1.3239140        2.5264530        0.5737050
C       -2.3484130        1.9308640        2.6949100
C       -1.8099760        3.8256260        0.7099480
H       -0.7419970        2.2319430       -0.2920270
C       -2.8326660        3.2310040        2.8200110
H       -2.5486240        1.1785470        3.4518830
C       -2.5675660        4.1759150        1.8272230
H       -1.5950200        4.5576820       -0.0618550
H       -3.4168620        3.5046770        3.6921500
C       -1.9195740       -0.7329840        0.9945760
H       -1.4586710       -1.7155630        1.0174440
H       -6.9902730       -1.0468120       -0.7388000
H       -5.9603510        1.1504270       -0.4145850
H       -4.7390190       -2.5263340       -1.1631410
H       -3.5224600        1.3186150        0.0000130
C        3.1424540       -0.5350010       -0.4997920
C        2.8623730        0.7697860       -1.0060950
C        4.4100490       -0.8200650        0.0580090
C        3.8466740        1.7836080       -0.9386700
C        4.6655660       -2.1271550        0.5621310
H        5.6452790       -2.3416550        0.9814680
C        3.5459850        3.0763480       -1.4548020
H        4.3064960        3.8505120       -1.4005050
C        5.1127120        1.4735480       -0.3578890
C        5.3849480        0.2187630        0.1165410
C        3.6988470       -3.0966980        0.5291780
H        3.9041930       -4.0896040        0.9213130
C        2.3252860        3.3413040       -2.0220490
H        2.1130640        4.3281440       -2.4257850
H        5.8660520        2.2552230       -0.3051980
H        3.7005610       -0.7756530        3.4024150
H       -2.9485260        5.1868230        1.9283170
H        6.3567230       -0.0036830        0.5499910
75
1a’-A4-HCQ-TS2 G= -1860.485421 ifreq= -1336.96 
C        3.7488480        0.4215620       -0.9997190
C        2.8216360       -0.5812370       -1.3145090
C        3.3930040       -1.9829980       -1.5194460
C        4.4938250       -2.2711150       -0.5153610
C        5.4201220       -1.2006320       -0.3583950
C        5.0720360        0.1153430       -0.6383760
H        2.5993550       -2.7329560       -1.4507240
H        3.8485890       -0.8020040        2.8284430
H        3.7982250       -2.0358850       -2.5429230
N        0.6565120        0.6353910       -1.6287100
C       -0.7177330        0.5094710       -2.0237670
C       -1.6320310        1.4945650       -1.6419480
C       -1.1360260       -0.5600800       -2.8229900
C       -2.9590050        1.4003880       -2.0515920
H       -1.3169660        2.3220240       -1.0149560
C       -2.4688020       -0.6500110       -3.2122180
H       -0.4296530       -1.3075760       -3.1673790
C       -3.3850690        0.3294430       -2.8328720
H       -3.6643930        2.1623640       -1.7355650
H       -2.7847940       -1.4869130       -3.8265100
H        4.9349800       -3.2664800       -0.5895260
C       -0.2106860        2.3590730        3.1070570
C        0.9101590        1.5748050        3.1027680
C        0.9134430        0.3085170        2.4380550
C       -0.2719650       -0.1376040        1.7959130
C       -1.4409880        0.6783080        1.8204250
C       -1.4166490        1.9376600        2.4653750
C        2.0620090       -0.5073340        2.3808870
C       -0.2899030       -1.3955100        1.1340580
C        0.8716430       -2.2077260        1.1150640
C        2.0715170       -1.7597170        1.7591440
C        0.8267230       -3.4610970        0.4394560
H        1.7204910       -4.0780330        0.4529130
C       -0.3085560       -3.8759030       -0.2051930
C       -1.4954470       -3.0816860       -0.1964860
C       -1.4797320       -1.8410770        0.4827350
H       -0.2011270        3.3222720        3.6108760
H        1.8196260        1.9025410        3.5956140
H       -0.3286900       -4.8343350       -0.7177590
O        3.1852080       -2.4607680        1.7723000
O        3.2149830       -0.0726900        2.9559770
C        1.1827570        1.9704640       -1.5177700
C        1.2105980        2.5944650       -0.2752210
C        1.6571110        2.6053520       -2.6622570
C        1.7494090        3.8752880       -0.1719400
H        0.8243020        2.0734160        0.5939440
C        2.1978330        3.8850050       -2.5499460
H        1.6141320        2.0922440       -3.6184180
C        2.2488760        4.5167490       -1.3060000
H        1.7780780        4.3656370        0.7959370
H        2.5799900        4.3871550       -3.4325070
C        1.4428940       -0.4434000       -1.5052020
H        0.8920750       -1.3771620       -1.5960000
H        6.3829590       -1.3970090        0.1096720
H        5.7587750        0.9230710       -0.4133790
H        3.9306280       -2.3355670        0.6228490
H        3.4487280        1.4612040       -0.9444540
C       -2.6618130       -1.0409630        0.5305560
C       -2.6428460        0.2188820        1.2004110
C       -3.8502410       -1.4975440       -0.0840140
C       -3.8083260        1.0182350        1.2391350
C       -3.8393060       -2.7485790       -0.7630420
H       -4.7545590       -3.0920590       -1.2382870
C       -3.7535310        2.2882230        1.8804950
H       -4.6500480        2.9021010        1.9006690
C       -4.9990080        0.5276340        0.6253480
C       -5.0193020       -0.6840290       -0.0094660
C       -2.7008230       -3.5087580       -0.8230000
H       -2.7062570       -4.4632260       -1.3432130
C       -2.5969850        2.7325210        2.4682870
H       -2.5702330        3.7017940        2.9593790
H       -5.8959670        1.1402570        0.6668880
H       -4.4239660        0.2540880       -3.1373310
H        2.6732530        5.5119530       -1.2228010
H       -5.9326810       -1.0426870       -0.4773500
75
1a’’-A4-H2CQ-vdW G= -1860.523306 
C        3.5787940       -1.1895490       -1.7374020
C        2.6636770       -1.9522150       -0.8880100
C        3.3503300       -2.8538610        0.1167640
C        4.5311710       -2.1706030        0.7619820
C        5.2322380       -1.2559740        0.0657200
C        4.8131780       -0.8742820       -1.2852700
H        2.6412170       -3.2154380        0.8651350
H        3.9018610        2.6916100        1.8833320
H        3.7382810       -3.7454870       -0.4070350
N        0.4716740       -1.1549490       -1.7412360
C       -0.8772650       -1.5596150       -1.8777500
C       -1.8950780       -0.6079840       -2.0537680
C       -1.2161180       -2.9176050       -1.8252830
C       -3.2161250       -1.0162740       -2.1826260
H       -1.6491840        0.4495230       -2.0731210
C       -2.5497640       -3.3121820       -1.9297940
H       -0.4361050       -3.6652000       -1.7240510
C       -3.5562990       -2.3691670       -2.1164530
H       -3.9898700       -0.2647660       -2.3079080
H       -2.7935920       -4.3692470       -1.8819000
H        4.8599770       -2.4966520        1.7468340
C       -0.7907010        4.1909900        0.4231990
C        0.4695560        3.8772700        0.8565210
C        0.7719670        2.5608810        1.3051770
C       -0.2386640        1.5745880        1.3095840
C       -1.5544610        1.9116180        0.8726470
C       -1.8348040        3.2206650        0.4198930
C        2.0911380        2.1818670        1.6863650
C        0.0501370        0.2447140        1.7370950
C        1.3574550       -0.0977750        2.1530200
C        2.3763110        0.8920900        2.0709390
C        1.6084000       -1.4116750        2.6427240
H        2.6016830       -1.6580830        3.0058910
C        0.6119960       -2.3501590        2.6725860
C       -0.7026950       -2.0499890        2.2121600
C       -0.9808690       -0.7407730        1.7573490
H       -1.0132780        5.1956890        0.0745580
H        1.2586950        4.6216300        0.8541760
H        0.8149340       -3.3481020        3.0532130
O        3.6830720        0.6191170        2.4070350
O        3.0721560        3.1172410        1.6162510
C        0.8787570        0.0880270       -2.3080640
C        1.5158950        1.0374350       -1.5101680
C        0.6327480        0.3620910       -3.6558870
C        1.9072250        2.2575490       -2.0536250
H        1.7203780        0.7969440       -0.4732170
C        1.0198700        1.5872370       -4.1940900
H        0.1357590       -0.3825620       -4.2707570
C        1.6593650        2.5390930       -3.3975520
H        2.3982170        2.9893090       -1.4178650
H        0.8261220        1.7955640       -5.2416700
C        1.3109050       -1.9048180       -0.9192030
H        0.7617810       -2.5137160       -0.2037480
H        6.1282700       -0.8043320        0.4840920
H        5.4894030       -0.2869930       -1.8982070
H        4.0135560       -0.1177110        1.8612520
H        3.2500930       -0.8327930       -2.7083070
C       -2.3008020       -0.3998260        1.3354710
C       -2.5869630        0.9259750        0.8927370
C       -3.3233310       -1.3740090        1.3580480
C       -3.8925830        1.2629060        0.4719770
C       -3.0117550       -2.6931960        1.7985770
H       -3.8010050       -3.4401550        1.8034860
C       -4.1483550        2.5874600        0.0109350
H       -5.1529780        2.8393800       -0.3179970
C       -4.9114250        0.2670070        0.5208720
C       -4.6363980       -1.0038250        0.9462530
C       -1.7489560       -3.0182510        2.2143480
H       -1.5255870       -4.0249430        2.5573740
C       -3.1560240        3.5299230       -0.0175280
H       -3.3649510        4.5361150       -0.3703770
H       -5.9160340        0.5343160        0.2036470
H       -4.5925710       -2.6793160       -2.2044670
H        1.9610980        3.4913210       -3.8214520
H       -5.4197780       -1.7568020        0.9686120
73
1a’’-A4-CQ-vdW G= -1859.310739
C       -4.1651840       -0.3163480        1.6379960
C       -2.9394760       -1.0507750        1.3154550
C       -3.1211760       -2.5464680        1.1807540
C       -4.3929450       -2.8953900        0.4476630
C       -5.4570340       -2.0830860        0.5352230
C       -5.3639190       -0.8260250        1.2832100
H       -2.2523840       -3.0153270        0.7117990
H       -3.1958080       -2.9794840        2.1940740
N       -1.3478170        0.8473230        1.2280170
C       -0.0329850        1.1532900        1.6415210
C        0.6032170        2.3389960        1.2330420
C        0.6743840        0.2584990        2.4590640
C        1.8962700        2.6218430        1.6547230
H        0.0853320        3.0327180        0.5789160
C        1.9837070        0.5406270        2.8481750
H        0.1944520       -0.6484310        2.8111840
C        2.6013780        1.7261820        2.4619530
H        2.3668150        3.5433140        1.3242990
H        2.5129770       -0.1731990        3.4730100
H       -4.4394230       -3.8320800       -0.1001120
C        0.2659840        2.2358580       -2.7178030
C       -0.7033700        1.2559430       -2.7704760
C       -0.4716270       -0.0049500       -2.1962520
C        0.7379600       -0.2875950       -1.5475560
C        1.7311990        0.7222840       -1.4774780
C        1.4959790        1.9886890       -2.0767350
C       -1.5298390       -1.0331960       -2.2840460
C        0.9927470       -1.5881480       -0.9308420
C        0.0622970       -2.6335980       -1.0078800
C       -1.2167600       -2.4425700       -1.7275870
C        0.3077310       -3.8649870       -0.3793530
H       -0.4404560       -4.6468770       -0.4645300
C        1.4701460       -4.0629510        0.3377220
C        2.4346270       -3.0396390        0.4302970
C        2.2013390       -1.7970690       -0.2188870
H        0.0887220        3.2091810       -3.1657930
H       -1.6577560        1.4351960       -3.2552400
H        1.6549110       -5.0104960        0.8350090
O       -2.0298180       -3.3289590       -1.8834070
O       -2.6222920       -0.8259730       -2.7705940
C       -2.2331970        1.8835770        0.8145240
C       -2.9923800        1.7428400       -0.3510820
C       -2.3682780        3.0417550        1.5878700
C       -3.8659590        2.7547970       -0.7402830
H       -2.9221610        0.8314380       -0.9357340
C       -3.2360490        4.0538950        1.1867170
H       -1.7917110        3.1423120        2.5025410
C       -3.9899900        3.9172210        0.0203180
H       -4.4520600        2.6281520       -1.6454360
H       -3.3311080        4.9468830        1.7966940
C       -1.7144930       -0.5045890        1.1513790
H       -0.8731660       -1.1643350        0.9532500
H       -6.3965650       -2.3385890        0.0547760
H       -6.2748000       -0.2773630        1.5037790
H       -4.1013300        0.6539750        2.1201830
C        3.1894460       -0.7633410       -0.1451290
C        2.9635930        0.4841220       -0.7896170
C        4.3856630       -0.9786990        0.5689650
C        3.9458480        1.4936140       -0.7280040
C        4.5879680       -2.2374330        1.2292590
H        5.5107110       -2.3879900        1.7828560
C        3.6920170        2.7546690       -1.3636630
H        4.4581060        3.5236100       -1.3110080
C        5.1474680        1.2493920       -0.0183300
C        5.3587830        0.0502230        0.6176700
C        3.6548800       -3.2241930        1.1646980
H        3.8183310       -4.1750460        1.6633220
C        2.5165010        2.9952940       -2.0035150
H        2.3268050        3.9569590       -2.4715010
H        5.8990790        2.0328330        0.0243200
H        3.6173490        1.9465740        2.7726440
H       -4.6714710        4.7036960       -0.2868740
H        6.2793850       -0.1247930        1.1673860
73
1a’’-A4-CQ-TS3 G= -1859.289747 ifreq=-1356.40
C       -4.4341560        0.0698860        0.5871640
C       -3.4028050       -0.9325330        0.5450010
C       -3.7991990       -2.2751550        0.0876320
C       -5.2156620       -2.5688170       -0.0557890
C       -6.1451960       -1.5807420       -0.0018600
C       -5.7347510       -0.2433850        0.3127100
H       -3.3644350       -2.3216980       -1.0909660
H       -3.1978030       -3.0961760        0.4857160
N       -1.3370560        0.2837660        1.3542730
C       -0.0525730        0.0282180        1.9292180
C        0.9606580        0.9888480        1.8125850
C        0.2061960       -1.1671920        2.6084510
C        2.2148180        0.7459640        2.3611930
H        0.7683890        1.9137470        1.2766520
C        1.4750070       -1.4083950        3.1338980
H       -0.5796650       -1.9027120        2.7448240
C        2.4838970       -0.4558290        3.0178600
H        2.9975640        1.4902000        2.2436470
H        1.6650770       -2.3456050        3.6478710
H       -5.5043550       -3.5935520       -0.2696520
C        0.6109290        2.8982730       -2.4788520
C       -0.4832110        2.0739090       -2.6051550
C       -0.4371680        0.7383100       -2.1560450
C        0.7415800        0.2221590       -1.5990910
C        1.8738840        1.0723590       -1.4564740
C        1.8050130        2.4210840       -1.8890370
C       -1.6559920       -0.0936990       -2.2549830
C        0.8257780       -1.1568770       -1.1601580
C       -0.2674040       -2.0238080       -1.3173920
C       -1.5236080       -1.5273840       -1.8731740
C       -0.1659050       -3.3677790       -0.8933920
H       -1.0184020       -4.0225600       -1.0450030
C        0.9823970       -3.8285460       -0.2895920
C        2.0948130       -2.9755790       -0.1007890
C        2.0187180       -1.6352000       -0.5580470
H        0.5673020        3.9284490       -2.8206620
H       -1.4108580        2.4341490       -3.0396280
H        1.0477770       -4.8595730        0.0473390
O       -2.4906910       -2.3125880       -2.1093810
O       -2.7321640        0.3632350       -2.6407530
C       -1.8060720        1.6363520        1.3807050
C       -2.2596070        2.2680790        0.2226690
C       -1.7842470        2.3298600        2.5945180
C       -2.6842530        3.5942720        0.2824780
H       -2.3240870        1.7197040       -0.7090910
C       -2.2050200        3.6551980        2.6447300
H       -1.4312330        1.8270070        3.4897780
C       -2.6529240        4.2943120        1.4873520
H       -3.0396260        4.0765500       -0.6226880
H       -2.1866570        4.1867100        3.5906600
C       -2.0528730       -0.7745260        0.8605000
H       -1.4643120       -1.6831390        0.8440470
H       -7.1956770       -1.7952130       -0.1668460
H       -6.4862300        0.5378880        0.3712910
H       -4.2022010        1.0819520        0.8852800
C        3.1445560       -0.7671610       -0.3969090
C        3.0741580        0.5813760       -0.8516360
C        4.3146060       -1.2380750        0.2342100
C        4.1766860        1.4429050       -0.6697280
C        4.3603360       -2.5924190        0.6979530
H        5.2666520       -2.9437940        1.1837350
C        4.0824950        2.7989400       -1.1202940
H        4.9396530        3.4520670       -0.9804360
C        5.3439320        0.9470480       -0.0297950
C        5.4104890       -0.3513410        0.4085070
C        3.2957090       -3.4273050        0.5335040
H        3.3410830       -4.4547990        0.8841540
C        2.9464310        3.2680770       -1.7085740
H        2.8844220        4.2986900       -2.0462600
H        6.1879530        1.6170850        0.1096210
H        3.4711470       -0.6481470        3.4254230
H       -2.9797530        5.3282230        1.5269500
H        6.3077130       -0.7190830        0.8989680
73
2a’-A4-HCQ-vdW G=-1859.341489
C       -4.3897200       -0.6406070        0.8563390
C       -3.0942240       -1.2027530        0.8032910
C       -2.9690080       -2.6065270        0.7796750
C       -4.0881220       -3.4280570        0.8091480
C       -5.3580340       -2.8599070        0.8581870
C       -5.5014220       -1.4692630        0.8845090
H       -2.8263530       -2.2413380       -2.4194540
H       -1.9776760       -3.0477760        0.7385870
N       -1.5701580        0.7745320        1.0153340
C       -0.2546780        1.2266120        1.4072060
C        0.1754260        2.4908270        1.0065500
C        0.5532010        0.4194280        2.2133310
C        1.4280400        2.9438650        1.4126330
H       -0.4479650        3.1041280        0.3650240
C        1.8108100        0.8765100        2.5923890
H        0.2050050       -0.5457750        2.5660070
C        2.2507810        2.1407150        2.1983900
H        1.7679610        3.9212060        1.0872370
H        2.4424410        0.2430110        3.2068430
H       -3.9656810       -4.5052740        0.7850260
C        0.7733870        2.5109120       -2.4501070
C       -0.2748360        1.6369930       -2.5790610
C       -0.1986390        0.3131620       -2.0663050
C        0.9847370       -0.1054120       -1.4108200
C        2.0624410        0.8167320       -1.2434650
C        1.9662360        2.1266080       -1.7716840
C       -1.3131180       -0.5987420       -2.2310070
C        1.1054150       -1.4318910       -0.9071270
C        0.0483790       -2.3622480       -1.1160010
C       -1.1184620       -1.9258090       -1.7678020
C        0.1961700       -3.6939140       -0.6116480
H       -0.5979110       -4.4103890       -0.8007220
C        1.3097870       -4.0586700        0.0953370
C        2.3727620       -3.1368600        0.3392250
C        2.2663460       -1.8253450       -0.1867610
H        0.7066680        3.5156680       -2.8597250
H       -1.1854800        1.9270950       -3.0952790
H        1.4028350       -5.0713630        0.4797040
O       -2.1466930       -2.7910870       -1.9799020
O       -2.4313400       -0.2789030       -2.7647680
C       -2.5652230        1.7940790        0.7755110
C       -3.0814000        1.9414420       -0.5089550
C       -2.9635460        2.6045640        1.8355160
C       -4.0425790        2.9291730       -0.7225580
H       -2.7743240        1.2748730       -1.3152160
C       -3.9271980        3.5825790        1.6051650
H       -2.5284990        2.4627640        2.8201470
C       -4.4652720        3.7450600        0.3267980
H       -4.4611680        3.0540020       -1.7156500
H       -4.2563350        4.2156350        2.4221910
C       -1.8247820       -0.5055930        0.8693020
H       -0.9455150       -1.1423910        0.9147680
H       -6.2382010       -3.4946960        0.8756380
H       -6.4908490       -1.0268020        0.9257330
H       -4.5416220        0.4289250        0.8838250
C        3.3288730       -0.8922200        0.0176350
C        3.2338650        0.4230730       -0.5280040
C        4.4705520       -1.2711880        0.7621410
C        4.2888010        1.3453580       -0.3358750
C        4.5453980       -2.5909410        1.2924940
H        5.4256250       -2.8761810        1.8621380
C        4.1745140        2.6515520       -0.8918930
H        4.9942060        3.3515890       -0.7512890
C        5.4283790        0.9404910        0.4187580
C        5.5141030       -0.3171220        0.9522050
C        3.5324670       -3.4911190        1.0820420
H        3.6048790       -4.4989130        1.4831950
C        3.0562450        3.0257770       -1.5884530
H        2.9791930        4.0270510       -2.0049310
H        6.2351060        1.6541350        0.5659370
H        3.2329180        2.4922620        2.4971720
H       -5.2145010        4.5098570        0.1501520
H        6.3894880       -0.6110460        1.5254600
83
1a-A6-CQ-vdW G= -2089.470307
C       -3.9111680        0.5291990       -0.3502740
C       -2.9657760        1.4703770       -1.0700960
C       -3.5496800        2.7939970       -1.5189950
C       -4.4244330        3.4807150       -0.4647720
C       -5.3819610        2.5068340        0.1598540
C       -5.1500270        1.1935680        0.1916450
H       -2.7469320        3.4657460       -1.8429010
H       -3.3848300        0.0512100        0.4876840
H       -4.1787970        2.6010580       -2.4011510
N       -0.9783260       -0.0067080       -1.3132910
C        0.3737920       -0.0985710       -1.7480670
C        1.1205750       -1.2371000       -1.4229390
C        1.0118130        0.9015690       -2.5020860
C        2.4492330       -1.3834110       -1.8200780
H        0.6679080       -2.0302930       -0.8382940
C        2.3363630        0.7623580       -2.8933060
H        0.4950680        1.8047500       -2.8003920
C        3.0709740       -0.3758430       -2.5564400
H        2.9831600       -2.2798300       -1.5246850
H        2.8217700        1.5461530       -3.4671490
H       -4.9773560        4.3027960       -0.9332040
C       -1.2775350       -1.0836110        3.3013270
C       -1.8343440        0.1089340        2.8860680
C       -1.0905200        1.0071020        2.1027270
C        0.2308410        0.7197630        1.7393450
C        0.8141230       -0.4990750        2.1761140
C        0.0494750       -1.4113380        2.9529500
C       -1.7046850        2.3027450        1.7301220
C        1.0307510        1.6565900        0.9523870
C        0.4958590        2.8606500        0.4800840
C       -0.8942240        3.2483870        0.8139110
C        1.2793470        3.7477180       -0.2778070
H        0.8232340        4.6697300       -0.6237590
C        2.5974490        3.4532850       -0.5551460
C        3.1753140        2.2553390       -0.0883620
C        2.3854050        1.3462890        0.6635500
H       -1.8555260       -1.7830880        3.8984180
H       -2.8514910        0.3795450        3.1525000
H        3.2048860        4.1407420       -1.1368420
O       -1.3957900        4.2909090        0.4464390
O       -2.7787330        2.6689270        2.1584730
C       -1.7173280       -1.2386820       -1.3037720
C       -1.8144840       -2.0053310       -0.1529020
C       -2.3481150       -1.6726470       -2.4740180
C       -2.5476380       -3.1939570       -0.1396670
H       -1.3228950       -1.6601150        0.7504740
C       -3.0867300       -2.8458080       -2.4771730
H       -2.2675040       -1.0704080       -3.3749150
C       -3.1919670       -3.6114960       -1.3069750
H       -2.6096640       -3.7681420        0.7771410
H       -3.5936960       -3.1913930       -3.3720120
C       -1.6933130        1.1922870       -1.4307600
H       -1.1355200        1.9987850       -1.8931360
H       -6.2882990        2.9000930        0.6159290
H       -5.8710710        0.5291300        0.6641780
H       -3.7937720        3.9227700        0.3145490
H       -4.2098080       -0.3035290       -1.0039750
C        2.9635390        0.1185860        1.1179720
C        2.1753180       -0.8098710        1.8548880
C        4.3077450       -0.1833930        0.8187680
C        2.7372810       -2.0335010        2.2728120
C        5.0857500        0.7586200        0.0671810
H        6.1203350        0.5138410       -0.1591850
C        1.9313000       -2.9520850        3.0256530
H        2.3747150       -3.8939760        3.3366680
C        4.0887090       -2.3211800        1.9514550
C        4.8524170       -1.4194400        1.2521310
C        4.5429170        1.9261960       -0.3692430
H        5.1338120        2.6274550       -0.9514100
C        0.6470720       -2.6522660        3.3582070
H        0.0488640       -3.3473850        3.9402480
H        5.8902810       -1.6443610        1.0202500
H        4.5151460       -3.2657570        2.2772690
O        4.3666900       -0.4131390       -2.9867000
O       -3.9387810       -4.7426550       -1.4060120
C        5.1199220       -1.5655320       -2.6646600
H        6.1149340       -1.4041040       -3.0783300
H        5.1911180       -1.7009420       -1.5785050
H        4.6784250       -2.4638460       -3.1124250
C       -4.0830680       -5.5405240       -0.2443810
H       -4.5667230       -4.9773870        0.5614770
H       -4.7142700       -6.3797710       -0.5323110
H       -3.1120280       -5.9135270        0.0998430
83
1a-A6-CQ-TS1 -2089.43509 ifreq=-1490.09
C        3.8428860       -1.0263580       -0.0763560
C        2.7800510       -1.6525850       -0.8028410
C        3.0433870       -3.0627880       -1.3062220
C        4.1518000       -3.7940500       -0.5436510
C        5.3652620       -2.9185580       -0.3976090
C        5.1998170       -1.6056110       -0.1790100
H        2.1232030       -3.6567780       -1.2710970
H        3.4527260       -1.5108800        1.1300630
H        3.3334540       -2.9771250       -2.3644970
N        1.0073170        0.1059900       -1.0801630
C       -0.3179420        0.3733890       -1.5603740
C       -0.9622830        1.5628340       -1.1859100
C       -0.9925280       -0.5068710       -2.4074170
C       -2.2455150        1.8432420       -1.6259220
H       -0.4666440        2.2712330       -0.5315930
C       -2.2920910       -0.2362710       -2.8392240
H       -0.5256610       -1.4198870       -2.7581870
C       -2.9300430        0.9385580       -2.4436990
H       -2.7489310        2.7533540       -1.3144150
H       -2.7851660       -0.9563000       -3.4814730
H        4.3968590       -4.7257930       -1.0608250
C        0.7968120        1.3593210        3.4467660
C        1.4707470        0.2206190        3.0697140
C        0.8511070       -0.7463540        2.2401320
C       -0.4777330       -0.5548180        1.8208810
C       -1.1600890        0.6395480        2.1720610
C       -0.5179960        1.6117490        2.9821140
C        1.5839330       -1.9238430        1.8283810
C       -1.1509850       -1.5647210        1.0331870
C       -0.5141690       -2.7717230        0.7127920
C        0.8770350       -3.0427060        1.1608890
C       -1.1821830       -3.7390490       -0.0627180
H       -0.6600070       -4.6641150       -0.2862870
C       -2.4616080       -3.5095280       -0.5233890
C       -3.1348500       -2.3058930       -0.2142300
C       -2.4764020       -1.3305760        0.5757420
H        1.2774430        2.0938200        4.0872950
H        2.4875970        0.0378460        3.4009500
H       -2.9693180       -4.2559280       -1.1283380
O        1.4074890       -4.1411250        0.9900680
O        2.8393600       -2.0147620        2.0791990
C        1.9066400        1.2238850       -0.9766040
C        1.9638750        2.0001680        0.1793540
C        2.7398640        1.5155390       -2.0502980
C        2.8666440        3.0492360        0.2687220
H        1.3060400        1.7705930        1.0089290
C        3.6559150        2.5639920       -1.9720180
H        2.6873780        0.9047720       -2.9470900
C        3.7226960        3.3314600       -0.8038370
H        2.9283540        3.6603230        1.1631690
H        4.3029620        2.7669520       -2.8163480
C        1.5015260       -1.1640340       -1.0657080
H        0.7936740       -1.9035590       -1.4212760
H        6.3587180       -3.3572540       -0.4271020
H        6.0474200       -0.9486630       -0.0054440
H        3.7692300       -4.0657540        0.4499030
H        3.7872750        0.0438930        0.1076490
C       -3.1429200       -0.1060510        0.8952410
C       -2.4883010        0.8750540        1.6953940
C       -4.4418850        0.1394650        0.4044010
C       -3.1395500        2.0901480        1.9937870
C       -5.0840220       -0.8599500       -0.3947760
H       -6.0856570       -0.6590130       -0.7667380
C       -2.4672050        3.0581580        2.8070630
H       -2.9798160        3.9882870        3.0366060
C       -4.4418190        2.3212320        1.4732220
C       -5.0717670        1.3765560        0.7035240
C       -4.4599050       -2.0355940       -0.6876660
H       -4.9568470       -2.7888250       -1.2936980
C       -1.2127300        2.8246300        3.2894560
H       -0.7144660        3.5640240        3.9103050
H       -6.0659160        1.5651390        0.3076650
H       -4.9344670        3.2635150        1.6970390
O       -4.1977720        1.2850630       -2.7991350
O        4.5782620        4.3680880       -0.6211540
C       -4.8783520        0.4297490       -3.6992140
H       -5.8548080        0.8828570       -3.8665130
H       -4.3406060        0.3547760       -4.6514750
H       -5.0067920       -0.5707700       -3.2703790
C        5.4687010        4.6874960       -1.6774590
H        6.0600800        5.5312130       -1.3256810
H        6.1302980        3.8437140       -1.9015160
H        4.9195200        4.9757220       -2.5803250
83
1a’-A6-HCQ-vdW G= -2089.467378
C        3.8879620       -0.9308110       -0.3217810
C        2.8876970       -1.6442930       -0.9087870
C        3.1921270       -3.0389810       -1.4373040
C        4.2880520       -3.7436400       -0.6425690
C        5.4210330       -2.8195230       -0.3083960
C        5.2170580       -1.4968450       -0.1615000
H        2.2853750       -3.6497280       -1.4103110
H        3.0251560       -2.9962600        2.0927780
H        3.5000770       -2.9385970       -2.4887560
N        1.0317380        0.0007790       -1.2371160
C       -0.3325480        0.2099590       -1.6647350
C       -1.0067080        1.3738120       -1.2769050
C       -0.9685750       -0.7129920       -2.4910990
C       -2.3079000        1.5907320       -1.6943840
H       -0.5298760        2.1011490       -0.6295280
C       -2.2824060       -0.5026330       -2.9030110
H       -0.4517200       -1.5988530       -2.8439360
C       -2.9605550        0.6514910       -2.5020620
H       -2.8521190        2.4730200       -1.3722740
H       -2.7553460       -1.2432070       -3.5360610
H        4.6519710       -4.6096990       -1.2026780
C        0.8657020        1.4939870        3.4378190
C        1.5156400        0.3231990        3.1599800
C        0.8931380       -0.6920080        2.3618550
C       -0.4358810       -0.4780980        1.8942170
C       -1.1006660        0.7456860        2.1828450
C       -0.4501460        1.7530410        2.9394950
C        1.5430040       -1.8862850        2.0253980
C       -1.0912690       -1.4934940        1.1427290
C       -0.4281340       -2.7081980        0.8427440
C        0.9319440       -2.9398980        1.2920370
C       -1.1031340       -3.6964760        0.0756650
H       -0.5705710       -4.6189140       -0.1368720
C       -2.3850430       -3.4960800       -0.3685880
C       -3.0816730       -2.2873160       -0.0755180
C       -2.4256130       -1.2847550        0.6775610
H        1.3508530        2.2577100        4.0407790
H        2.5181460        0.1427440        3.5347670
H       -2.8928970       -4.2625530       -0.9487980
O        1.5959930       -4.0041400        1.0563250
O        2.8294490       -2.0936930        2.4124690
C        1.8611410        1.1785870       -1.1161720
C        1.9173020        1.8713430        0.0905920
C        2.5919200        1.5987450       -2.2174080
C        2.7347440        2.9846120        0.1988150
H        1.3335510        1.5295410        0.9375450
C        3.4202870        2.7160830       -2.1149120
H        2.5288070        1.0478090       -3.1510660
C        3.4947570        3.4087920       -0.9009040
H        2.7998770        3.5390670        1.1291100
H        3.9932590        3.0303620       -2.9781180
C        1.5297820       -1.2121910       -1.1042640
H        0.8072520       -2.0054650       -1.2709760
H        6.4013370       -3.2430140       -0.1050640
H        6.0195700       -0.8388440        0.1552960
H        3.8563700       -4.1351860        0.2910780
H        3.7119230        0.0591020        0.0841930
C       -3.0963180       -0.0564630        0.9626810
C       -2.4294110        0.9651700        1.7036860
C       -4.4077290        0.1616280        0.4808580
C       -3.0743830        2.2001650        1.9482080
C       -5.0507670       -0.8679110       -0.2624660
H       -6.0609400       -0.6938660       -0.6255270
C       -2.3904120        3.2032680        2.6921970
H       -2.8916370        4.1492750        2.8777890
C       -4.3924080        2.3993150        1.4379660
C       -5.0345450        1.4164840        0.7347330
C       -4.4112460       -2.0497100       -0.5289220
H       -4.9117770       -2.8281760       -1.1003010
C       -1.1257880        2.9811000        3.1760100
H       -0.6187040        3.7504060        3.7530690
H       -4.8828920        3.3516030        1.6220640
O       -4.2338480        0.9500530       -2.8534630
O        4.2679780        4.5005950       -0.6964200
C       -4.9249130        0.0254810       -3.6767270
H       -5.9219810        0.4391960       -3.8205340
H       -4.4281840       -0.0810020       -4.6475780
H       -4.9983400       -0.9519390       -3.1872650
C        5.0587010        4.9697460       -1.7772180
H        5.5950710        5.8383980       -1.3996180
H        5.7754580        4.2062800       -2.0979870
H        4.4293840        5.2659790       -2.6231370
H       -6.0381300        1.5827590        0.3516690
83
1a’-A6-HCQ-TS2 G= -2089.45666  ifreq= -1391.46
C        3.6572740       -0.6997180       -1.2532000
C        2.4491250       -1.2967660       -1.6340030
C        2.5549620       -2.7020270       -2.2233640
C        3.5860690       -3.5231210       -1.4719240
C        4.8037570       -2.8261080       -1.2306860
C        4.8512870       -1.4385910       -1.1709090
H        1.5792350       -3.1965080       -2.2122480
H        3.6641750       -2.7637270        2.2154600
H        2.8536380       -2.6037530       -3.2800520
N        0.7334620        0.5018080       -1.3457020
C       -0.6420440        0.8625390       -1.5422340
C       -1.1823530        1.9374450       -0.8259360
C       -1.4383990        0.1917510       -2.4698490
C       -2.4966870        2.3217180       -1.0317430
H       -0.5810380        2.4672870       -0.0945440
C       -2.7672780        0.5624930       -2.6641390
H       -1.0331790       -0.6137920       -3.0727770
C       -3.3019410        1.6331170       -1.9442340
H       -2.9276000        3.1427630       -0.4684760
H       -3.3621900        0.0130920       -3.3833210
H        3.6919240       -4.5548240       -1.8112000
C        0.6556040        1.1394850        3.7209790
C        1.5132530        0.1230800        3.3999440
C        1.1255610       -0.8945170        2.4731610
C       -0.1741130       -0.8507150        1.9030880
C       -1.0682120        0.2016810        2.2573070
C       -0.6567920        1.2115300        3.1591270
C        2.0001180       -1.9309810        2.0854930
C       -0.5803880       -1.8568210        0.9847930
C        0.3080450       -2.9054710        0.6376850
C        1.6245000       -2.9470880        1.2022160
C       -0.1250400       -3.8997280       -0.2857770
H        0.5619410       -4.7066620       -0.5235910
C       -1.3692730       -3.8407490       -0.8558950
C       -2.2860680       -2.7982330       -0.5221190
C       -1.8848530       -1.8093620        0.4067160
H        0.9626150        1.9118600        4.4215570
H        2.5067950        0.0766850        3.8336830
H       -1.6867350       -4.6061520       -1.5595310
O        2.5028430       -3.8841000        0.9096090
O        3.2628770       -1.9580540        2.5887820
C        1.6457470        1.5634070       -1.0180730
C        1.9678040        1.8112740        0.3160970
C        2.2016340        2.3259400       -2.0350960
C        2.8720720        2.8132450        0.6281180
H        1.5151000        1.2101520        1.0975460
C        3.1168560        3.3347740       -1.7309410
H        1.9337500        2.1227750       -3.0678090
C        3.4566390        3.5749200       -0.3947970
H        3.1404450        3.0222750        1.6584110
H        3.5502980        3.9165940       -2.5347350
C        1.1628260       -0.7446650       -1.5772210
H        0.3508950       -1.4394830       -1.7826180
H        5.6941940       -3.3908590       -0.9605400
H        5.7660640       -0.9338330       -0.8824930
H        3.1230820       -3.6979660       -0.2895110
H        3.6907900        0.3330950       -0.9274950
C       -2.7930820       -0.7718520        0.7786610
C       -2.3856640        0.2319820        1.7069960
C       -4.0974800       -0.7434900        0.2325310
C       -3.2791840        1.2661320        2.0682900
C       -4.4791270       -1.7561140       -0.6935260
H       -5.4877210       -1.7393500       -1.0994750
C       -2.8362300        2.2789190        2.9658400
H       -3.5243810        3.0761210        3.2339750
C       -4.5905700        1.2690490        1.5079660
C       -4.9857240        0.2993300        0.6274120
C       -3.6019030       -2.7410530       -1.0643790
H       -3.9071840       -3.5095330       -1.7700320
C       -1.5687460        2.2533390        3.4884430
H       -1.2446490        3.0299110        4.1763730
H       -5.2748630        2.0654040        1.7888890
O       -4.5786560        2.0781490       -2.0695110
O        4.3345710        4.5251840        0.0067430
C       -5.4497260        1.3422080       -2.9093440
H       -6.4268090        1.8148580       -2.8192540
H       -5.1194600        1.3816280       -3.9534610
H       -5.5135130        0.2970140       -2.5847020
C        4.9562470        5.3204970       -0.9897810
H        5.6163840        6.0036540       -0.4582410
H        5.5442440        4.7007300       -1.6752350
H        4.2127580        5.8933150       -1.5543120
H       -5.9873370        0.3190200        0.2045410
83
1a’’-A6-H2CQ-vdW G= -2089,48994
C        3.3961360       -0.4356300       -2.3386720
C        2.1811490       -1.2131470       -2.0898060
C        2.3619640       -2.7125160       -2.1999590
C        3.6589510       -3.1671700       -1.5771830
C        4.7236460       -2.3492040       -1.5829400
C        4.6086350       -0.9917900       -2.1215260
H        1.5096640       -3.2457230       -1.7699720
H        3.4332830       -3.9645200        1.4880060
H        2.3955320       -2.9880570       -3.2696180
N        0.5753750        0.6182340       -1.6302100
C       -0.7967660        0.9431720       -1.7325040
C       -1.3429240        2.0211610       -1.0131590
C       -1.6475940        0.1859190       -2.5407870
C       -2.6936890        2.3117930       -1.0984810
H       -0.7076850        2.6246880       -0.3725710
C       -3.0170970        0.4550340       -2.5994170
H       -1.2465280       -0.6230410       -3.1422720
C       -3.5468410        1.5171820       -1.8719900
H       -3.1172880        3.1346480       -0.5321330
H       -3.6456570       -0.1734260       -3.2191770
H        3.7227610       -4.1807230       -1.1900070
C        1.7928030        0.5415050        3.3192920
C        2.2870960       -0.6562890        2.8748050
C        1.4792480       -1.5196690        2.0814370
C        0.1546390       -1.1452700        1.7661020
C       -0.3600030        0.0948460        2.2485210
C        0.4617230        0.9501580        3.0173300
C        1.9664390       -2.7706860        1.6019070
C       -0.6719720       -2.0010320        0.9789790
C       -0.1584120       -3.2230620        0.4868370
C        1.1676350       -3.5928820        0.8442690
C       -0.9803580       -4.0324750       -0.3496080
H       -0.5759940       -4.9454120       -0.7766060
C       -2.2691150       -3.6621670       -0.6356540
C       -2.8308720       -2.4650860       -0.1085930
C       -2.0155600       -1.6258270        0.6846470
H        2.4173410        1.2023230        3.9144680
H        3.3015420       -0.9605620        3.1085850
H       -2.8852510       -4.2907210       -1.2730330
O        1.7402390       -4.7665120        0.3970680
O        3.2288980       -3.1305270        1.9373110
C        1.4889370        1.6148200       -1.1780820
C        2.2520890        1.3946280       -0.0279270
C        1.6201410        2.8189240       -1.8623970
C        3.1378560        2.3601020        0.4220460
H        2.1561820        0.4496400        0.4970350
C        2.4999040        3.8053470       -1.4113370
H        1.0252890        2.9929200       -2.7545630
C        3.2664680        3.5733240       -0.2662090
H        3.7360110        2.1952550        1.3129050
H        2.5788420        4.7343890       -1.9627590
C        0.9611390       -0.7126110       -1.7862380
H        0.1434570       -1.4128860       -1.6271660
H        5.6809150       -2.6755390       -1.1861830
H        5.5120620       -0.4124370       -2.2867170
H        1.1639140       -5.5174010        0.5919090
H        3.3218260        0.6005310       -2.6530140
C       -2.5450830       -0.4071090        1.2054680
C       -1.7131790        0.4590360        1.9746510
C       -3.8931940       -0.0626630        0.9639870
C       -2.2312820        1.6745360        2.4740450
C       -4.7016880       -0.9382280        0.1818570
H       -5.7390070       -0.6652110        0.0051890
C       -1.3728080        2.5356880        3.2194890
H       -1.7719650        3.4769460        3.5876780
C       -3.5961880        1.9967160        2.2215320
C       -4.3994390        1.1563310        1.4986820
C       -4.1861710       -2.0903630       -0.3461410
H       -4.8082090       -2.7441980       -0.9521820
C       -0.0746540        2.1882530        3.4788060
H        0.5668140        2.8504430        4.0537950
H       -3.9913430        2.9307780        2.6122040
O       -4.8739280        1.8416270       -1.8331500
O        4.1570680        4.4625830        0.2541270
C       -5.7427710        1.1081380       -2.6745220
H       -6.7394790        1.5179710       -2.5139010
H       -5.4629810        1.2258850       -3.7281160
H       -5.7391080        0.0423820       -2.4156990
C        4.3237330        5.6956770       -0.4209510
H        5.0715610        6.2503290        0.1440370
H        4.6806800        5.5391800       -1.4451680
H        3.3864580        6.2631920       -0.4430290
H       -5.4354790        1.4188900        1.3030850
81
1a’’-A6-CQ-vdW G= -2088.279847
C       -3.3358980       -2.4597690        1.6979240
C       -2.1822020       -2.7099150        0.8385840
C       -2.2289050       -3.9598020       -0.0186070
C       -3.0435580       -5.0724720        0.5848420
C       -3.9848950       -4.8182560        1.5058010
C       -4.1913180       -3.4586580        2.0058940
H       -2.6827310       -3.7076010       -0.9940220
H       -1.2111490       -4.2956710       -0.2526070
N       -0.9432870       -0.6178710        1.2801180
C        0.3503930       -0.2694410        1.7337390
C        0.7966870        1.0640760        1.7835350
C        1.2401770       -1.2741770        2.1272250
C        2.0750270        1.3651390        2.2214250
H        0.1465040        1.8716000        1.4621690
C        2.5466800       -0.9762620        2.5229190
H        0.9144020       -2.3088660        2.1354030
C        2.9703980        0.3491050        2.5742620
H        2.4155710        2.3951440        2.2555310
H        3.2066180       -1.7911550        2.7963050
H       -2.8917250       -6.0802710        0.2077640
C        1.3147640        3.9341710       -0.9705570
C        0.0581370        3.6487840       -1.4645450
C       -0.2793460        2.3358200       -1.8302070
C        0.6402030        1.2890580       -1.6800900
C        1.9286320        1.5764700       -1.1620460
C        2.2716290        2.9111390       -0.8177780
C       -1.6150290        2.0826230       -2.4144020
C        0.3032650       -0.0865090       -2.0433610
C       -0.9358250       -0.4165570       -2.6073960
C       -1.9538370        0.6329920       -2.8424300
C       -1.2399210       -1.7434260       -2.9550820
H       -2.2123510       -1.9527710       -3.3898340
C       -0.3206090       -2.7491110       -2.7410310
C        0.9336980       -2.4596840       -2.1664360
C        1.2540740       -1.1176990       -1.8252200
H        1.5796180        4.9508050       -0.6949170
H       -0.6878450        4.4265130       -1.5910840
H       -0.5586040       -3.7767530       -3.0011090
O       -3.0360240        0.4074860       -3.3413920
O       -2.4397290        2.9525340       -2.5933350
C       -1.9938390        0.3362620        1.2322960
C       -2.8699850        0.3648730        0.1362980
C       -2.2004090        1.2455050        2.2688220
C       -3.8869260        1.3020780        0.0597040
H       -2.7703340       -0.3859110       -0.6400640
C       -3.2157760        2.2021090        2.1964250
H       -1.5587140        1.2184230        3.1438510
C       -4.0592890        2.2404520        1.0842720
H       -4.5494680        1.3302260       -0.7999270
H       -3.3361080        2.8990900        3.0170420
C       -1.1065380       -1.8989420        0.7345200
H       -0.2423100       -2.2471710        0.1699360
H       -4.6033010       -5.6186220        1.9012280
H       -5.0188260       -3.2717610        2.6834090
H       -3.4640470       -1.4816260        2.1506970
C        2.5350240       -0.8182560       -1.2586700
C        2.8791980        0.5271230       -0.9492640
C        3.4593310       -1.8542790       -1.0119680
C        4.1496190        0.8212350       -0.4143810
C        3.0957270       -3.2045530       -1.3343110
H        3.8119430       -3.9956950       -1.1300160
C        4.4798460        2.1820710       -0.1026930
H        5.4622510        2.3934270        0.3101130
C        5.0637590       -0.2348300       -0.1776670
C        4.7261270       -1.5359420       -0.4607680
C        1.8901450       -3.4950590       -1.8938570
H        1.6276780       -4.5189490       -2.1443380
C        3.5816220        3.1836950       -0.2970990
H        3.8334660        4.2101790       -0.0462390
H        6.0386420        0.0027310        0.2399620
O        4.2252810        0.7481240        2.9355470
O       -5.0726700        3.1329920        0.9159270
C        5.1174600       -0.2544150        3.3837300
H        6.0458820        0.2564890        3.6372570
H        4.7238990       -0.7626990        4.2718140
H        5.3090780       -0.9932590        2.5963460
C       -5.2752780        4.0940790        1.9347700
H       -6.1133080        4.7079400        1.6079500
H       -5.5238480        3.6130390        2.8876990
H       -4.3880040        4.7245310        2.0635740
H        5.4318370       -2.3403960       -0.2714330
81
1a’’-A6-CQ-TS3 G= -2088.259241  ifreq=-1321.56
C       -4.2143880       -1.2250150        0.6838470
C       -2.9712970       -1.9466680        0.7360170
C       -3.0402480       -3.4056440        0.5343720
C       -4.3470210       -4.0452970        0.5624040
C       -5.4877770       -3.3109450        0.5215960
C       -5.4072540       -1.8797010        0.5650470
H       -2.6638900       -3.5562380       -0.6483620
H       -2.2417550       -3.9762220        1.0152100
N       -1.2365750       -0.1641120        1.1964240
C        0.1018190       -0.0112550        1.6845180
C        0.8452080        1.1254160        1.3318490
C        0.6851370       -0.9691940        2.5106410
C        2.1434680        1.2808270        1.7843260
H        0.4058410        1.8786170        0.6839400
C        2.0043690       -0.8280640        2.9501930
H        0.1166850       -1.8350120        2.8342810
C        2.7401260        0.2984350        2.5860950
H        2.7341870        2.1437750        1.4902040
H        2.4303170       -1.6003190        3.5793130
H       -4.3830290       -5.1305620        0.5491690
C       -0.4376650        2.2136210       -3.2340010
C       -1.2508250        1.1097330       -3.1216170
C       -0.7983290       -0.0577750       -2.4730780
C        0.5058520       -0.1201970       -1.9626530
C        1.3489320        1.0219820       -2.0664460
C        0.8704180        2.1999560       -2.6945410
C       -1.7322010       -1.1925860       -2.3055000
C        1.0090930       -1.3228730       -1.3293330
C        0.2069060       -2.4716810       -1.2422120
C       -1.1679900       -2.4468160       -1.7353520
C        0.7171170       -3.6401500       -0.6329450
H        0.0831910       -4.5206550       -0.5952760
C        1.9806770       -3.6527140       -0.0862750
C        2.8068240       -2.5059440       -0.1424250
C        2.3206710       -1.3400000       -0.7865940
H       -0.7940930        3.1132040       -3.7278060
H       -2.2639020        1.1156100       -3.5126040
H        2.3602010       -4.5504450        0.3944220
O       -1.8776050       -3.4970620       -1.7477050
O       -2.9185440       -1.1162730       -2.6269510
C       -2.0299700        1.0244730        1.1040960
C       -2.6733520        1.3829540       -0.0844030
C       -2.1312550        1.8585210        2.2145870
C       -3.4039650        2.5588170       -0.1534420
H       -2.6403040        0.7222170       -0.9419540
C       -2.8570880        3.0473970        2.1530910
H       -1.6286760        1.5826690        3.1368950
C       -3.4945510        3.4029010        0.9605150
H       -3.9129710        2.8421370       -1.0688010
H       -2.9159920        3.6756600        3.0332070
C       -1.6909100       -1.4220900        0.9245340
H       -0.8968570       -2.1562710        0.9880220
H       -6.4587690       -3.7930260        0.4808240
H       -6.3242870       -1.2992710        0.5407000
H       -4.2283080       -0.1494230        0.7818190
C        3.1526760       -0.1790840       -0.8723470
C        2.6693680        0.9971780       -1.5161700
C        4.4387480       -0.1872390       -0.2940010
C        3.4808750        2.1497200       -1.5752770
C        4.9001660       -1.3733060        0.3618490
H        5.8921940       -1.3658630        0.8063940
C        2.9746930        3.3249450       -2.2182030
H        3.6106350        4.2048850       -2.2641560
C        4.7713030        2.1188830       -0.9812700
C        5.2340420        0.9875730       -0.3591490
C        4.1185360       -2.4880270        0.4306140
H        4.4789930       -3.3855080        0.9268650
C        1.7243650        3.3483450       -2.7596160
H        1.3494510        4.2448040       -3.2452780
H        5.3876920        3.0127080       -1.0239610
O        4.0276840        0.5321800        2.9594660
O       -4.2219360        4.5362110        0.7904430
C        4.6568520       -0.4403810        3.7726860
H        5.6725670       -0.0835100        3.9395280
H        4.1419760       -0.5421500        4.7350400
H        4.6869450       -1.4127020        3.2669120
C       -4.3489340        5.4122620        1.8973620
H       -4.9619390        6.2437110        1.5533090
H       -4.8449110        4.9141580        2.7376210
H       -3.3699410        5.7859750        2.2168840
H        6.2186370        0.9776240        0.1003010
81
2a’-A6-HCQ-vdW G= -2088.314121 
C       -3.9873040       -1.5325490        1.2572540
C       -2.6394140       -1.9210590        1.0890960
C       -2.3162130       -3.2895270        1.1727790
C       -3.2974440       -4.2453110        1.4035080
C       -4.6226200       -3.8489180        1.5596230
C       -4.9592440       -2.4933600        1.4922970
H       -2.3807550       -3.4571110       -2.0342990
H       -1.2817350       -3.5968930        1.0544530
N       -1.4245430        0.2601570        0.9032630
C       -0.1838870        0.9461700        1.1686290
C        0.0670700        2.1838410        0.5660380
C        0.7375890        0.4076410        2.0638920
C        1.2276020        2.8724340        0.8701720
H       -0.6364140        2.5949370       -0.1507250
C        1.9187750        1.0864630        2.3516740
H        0.5370060       -0.5298510        2.5724930
C        2.1636650        2.3308000        1.7616510
H        1.4435840        3.8271030        0.4037360
H        2.6209460        0.6428350        3.0466190
H       -3.0252070       -5.2938170        1.4546080
C        0.1805360        1.8361090       -2.9927080
C       -0.6732540        0.7666150       -2.9210740
C       -0.3031260       -0.4292540       -2.2460850
C        0.9729610       -0.5111040       -1.6372440
C        1.8476790        0.6171850       -1.6796440
C        1.4606010        1.7928850       -2.3660990
C       -1.2182940       -1.5505880       -2.1937880
C        1.3837800       -1.6993530       -0.9708000
C        0.5256980       -2.8362740       -0.9674520
C       -0.7345250       -2.7343120       -1.5791530
C        0.9624330       -4.0232590       -0.2951200
H        0.3196320       -4.8984290       -0.3193100
C        2.1595040       -4.0572860        0.3664840
C        3.0280230       -2.9233480        0.3955620
C        2.6343290       -1.7509080       -0.2959240
H       -0.1105570        2.7390900       -3.5234420
H       -1.6508910        0.7971890       -3.3935690
H        2.4719930       -4.9632500        0.8799370
O       -1.5809990       -3.8005480       -1.5871650
O       -2.4090050       -1.5302270       -2.6631840
C       -2.5704080        1.0751730        0.5840630
C       -3.2247240        0.8856050       -0.6359730
C       -2.9956200        2.0375460        1.4904120
C       -4.3284820        1.6690690       -0.9295860
H       -2.9009940        0.1138950       -1.3345710
C       -4.1084370        2.8231810        1.1969510
H       -2.4656830        2.1719920        2.4285940
C       -4.7768100        2.6386350       -0.0198000
H       -4.8615600        1.5448950       -1.8660140
H       -4.4363740        3.5648080        1.9142210
C       -1.4866910       -1.0496160        0.9509430
H       -0.5178950       -1.5403720        0.9977430
H       -5.3955660       -4.5901610        1.7359000
H       -5.9906050       -2.1834110        1.6219370
H       -4.2836550       -0.4935570        1.2194710
C        3.4959420       -0.6115230       -0.3045330
C        3.1064710        0.5684140       -1.0074530
C        4.7304180       -0.6517880        0.3850970
C        3.9591400        1.6970970       -1.0208600
C        5.0958410       -1.8377800        1.0838020
H        6.0459000       -1.8627920        1.6107600
C        3.5525490        2.8624960       -1.7298040
H        4.2155810        3.7237980       -1.7404070
C        5.1996820        1.6306680       -0.3220370
C        5.5718740        0.5003730        0.3536350
C        4.2716140       -2.9344380        1.0843930
H        4.5645880       -3.8377710        1.6136720
C        2.3497160        2.9053730       -2.3840680
H        2.0486820        3.8023740       -2.9195450
H        5.8488660        2.5027470       -0.3321980
O        3.2598020        3.0846280        2.0030900
O       -5.8614630        3.3488240       -0.4032210
C        4.2039550        2.5974740        2.9444150
H        5.0034330        3.3363710        2.9744440
H        3.7490720        2.5051650        3.9369830
H        4.6106480        1.6323730        2.6253160
C       -6.3581030        4.3414940        0.4810710
H       -7.2193810        4.7816330       -0.0181820
H       -6.6719510        3.8969930        1.4314970
H       -5.6045620        5.1147610        0.6639630
H        6.5218880        0.4648360        0.8814950
39
CQCA G= -1259.302572
C       -0.7936370        1.4520730       -3.3768280
C       -1.4484040        0.2705050       -3.1000490
C       -0.8250180       -0.7231630       -2.3288260
C        0.4699470       -0.5394030       -1.8278960
C        1.1482650        0.6729200       -2.1108930
C        0.5095920        1.6756680       -2.8905390
C       -1.5636540       -1.9748840       -2.0525500
C        1.1370770       -1.5576620       -1.0183340
C        0.5082000       -2.7696960       -0.7054870
C       -0.8606840       -3.0533460       -1.1923430
C        1.1546980       -3.7414440        0.0748620
H        0.6272220       -4.6643910        0.2915380
C        2.4287960       -3.5148770        0.5484510
C        3.0942480       -2.3085920        0.2529830
C        2.4520570       -1.3199180       -0.5371390
H       -1.2747800        2.2224300       -3.9717670
H       -2.4520650        0.0835170       -3.4673970
H        2.9341800       -4.2613410        1.1537190
O       -1.4514770       -4.0830980       -0.9498840
O       -2.6826560       -2.1916850       -2.4637590
C        3.1368630       -0.0934290       -0.8343110
C        2.4753890        0.8971630       -1.6185920
C        4.4524920        0.1248620       -0.3580540
C        3.1269860        2.1115910       -1.9075730
C        5.0674190       -0.8937400        0.4510410
H        6.0671670       -0.7303460        0.8271730
C        2.4604370        3.1099440       -2.6945200
H        2.9846470        4.0377340       -2.9042050
C        4.4329630        2.3226890       -1.4195960
C        5.0927600        1.3653490       -0.6776290
C        4.4154580       -2.0509050        0.7390620
H        4.8956370       -2.8073770        1.3528390
C        1.2048060        2.9008330       -3.1671830
H        0.7022380        3.6565970       -3.7631260
H        4.9311790        3.2587170       -1.6479390
C        6.4979060        1.6581660       -0.2638020
O        7.3342710        0.8419490        0.0561800
O        6.7803550        2.9732650       -0.3015630
H        7.7156500        3.0757040       -0.0647230
78
1a-A4-CQCA-vdW G= -2049.062207
C       -4.2903290        0.7742660        0.1419030
C       -3.7178740       -0.4268270        0.8666240
C       -4.6781910       -1.5658680        1.1374340
C       -5.5655420       -1.9293900       -0.0580490
C       -6.1521020       -0.6996440       -0.6899050
C       -5.5815010        0.5012500       -0.5848150
H       -4.1255980       -2.4461310        1.4841740
H       -3.5557040        1.1489300       -0.5843300
H       -5.3378300       -1.2581080        1.9627110
N       -1.4651240        0.4587140        1.4275800
C       -0.1745230        0.1633600        1.9364160
C        0.8374430        1.1374410        1.8481210
C        0.1500020       -1.0670600        2.5320230
C        2.1164180        0.8882440        2.3335340
H        0.6282340        2.0955640        1.3869490
C        1.4360520       -1.3026100        3.0138880
H       -0.5766810       -1.8632500        2.6258150
C        2.4324340       -0.3350390        2.9217670
H        2.8749180        1.6599570        2.2332890
H        1.6547860       -2.2690950        3.4596500
H       -6.3661390       -2.5984630        0.2766790
C       -0.9361830        1.9250110       -2.9901870
C       -1.8260320        0.8893080       -2.7903260
C       -1.4375540       -0.2535170       -2.0727580
C       -0.1369890       -0.3774530       -1.5687940
C        0.7858620        0.6784520       -1.7802520
C        0.3763070        1.8457500       -2.4813740
C       -2.4123710       -1.3562420       -1.9097400
C        0.3034270       -1.5756240       -0.8593080
C       -0.5803310       -2.6275880       -0.5893980
C       -1.9849500       -2.5720590       -1.0573920
C       -0.1478030       -3.7798260        0.0874240
H       -0.8688830       -4.5686720        0.2751590
C        1.1680420       -3.9015130        0.4785020
C        2.0871850       -2.8655240        0.2190880
C        1.6555310       -1.6857120       -0.4389290
H       -1.2400500        2.8159330       -3.5319130
H       -2.8401070        0.9346040       -3.1757450
H        1.5114840       -4.7951570        0.9915800
O       -2.7860810       -3.4584100       -0.8453780
O       -3.4969560       -1.3636450       -2.4518480
C       -1.8776590        1.8347620        1.5094920
C       -1.6344860        2.7125450        0.4577540
C       -2.5264140        2.2821030        2.6600840
C       -2.0526860        4.0389920        0.5457190
H       -1.1308260        2.3409540       -0.4282620
C       -2.9527630        3.6065020        2.7447990
H       -2.7069960        1.5829990        3.4720440
C       -2.7177890        4.4867430        1.6873410
H       -1.8646920        4.7182360       -0.2802680
H       -3.4681050        3.9507820        3.6358340
C       -2.4708230       -0.5210320        1.3763050
H       -2.2045990       -1.4656430        1.8358660
H       -7.0664820       -0.8077420       -1.2696540
H       -6.0387510        1.3615960       -1.0697080
H       -4.9816820       -2.4784300       -0.8053120
H       -4.4460150        1.6109900        0.8388730
C        2.5838910       -0.6139740       -0.6545480
C        2.1321260        0.5739810       -1.3004970
C        3.9247860       -0.7305820       -0.2156590
C        3.0151470        1.6566780       -1.4740920
C        4.3338390       -1.9501380        0.4269260
H        5.3589310       -2.0511260        0.7540490
C        2.5662100        2.8431770       -2.1459700
H        3.2645320        3.6669920       -2.2619780
C        4.3357320        1.5480380       -0.9910690
C        4.7955710        0.3918850       -0.3948240
C        3.4533640       -2.9657910        0.6294370
H        3.7770540       -3.8757130        1.1269530
C        1.3042240        2.9296590       -2.6414630
H        0.9723770        3.8216560       -3.1645400
H        5.0089040        2.3896540       -1.1148000
C        6.2291580        0.3529840        0.0207480
O        6.8987160       -0.6418810        0.1953940
O        6.7523730        1.5840880        0.1738540
H        7.6895890        1.4738680        0.3990430
H       -3.0514540        5.5173010        1.7540570
H        3.4341090       -0.5334160        3.2886800
78
1a-A4-CQCA-TS1 G= -2049.026076 ifreq=-1474.39
C       -4.4249990        0.2916170        0.1226650
C       -3.5934170       -0.6941360        0.7439630
C       -4.2363240       -2.0438750        1.0218360
C       -5.4587480       -2.3388680        0.1480310
C       -6.3955050       -1.1638460        0.1267300
C       -5.8874530        0.0775930        0.1181200
H       -3.5004080       -2.8473600        0.9056160
H       -4.1067660       -0.0811580       -1.1459540
H       -4.5448230       -2.0387150        2.0781610
N       -1.4394880        0.4794290        1.2881120
C       -0.1093480        0.3299580        1.7983980
C        0.7990690        1.3893590        1.6646680
C        0.3085720       -0.8388790        2.4499410
C        2.0950670        1.2749070        2.1593900
H        0.5021810        2.3031270        1.1632310
C        1.6116410       -0.9452450        2.9295570
H       -0.3650190       -1.6737530        2.6025600
C        2.5152610        0.1056180        2.7890430
H        2.7833440        2.1049280        2.0295770
H        1.9157350       -1.8647600        3.4203120
H       -5.9609640       -3.2377770        0.5158110
C       -0.6101420        2.2624660       -2.9260940
C       -1.5972590        1.3187870       -2.7589470
C       -1.3250510        0.0962670       -2.0990090
C       -0.0221050       -0.1726820       -1.6412710
C        0.9859920        0.8156500       -1.7714360
C        0.6903770        2.0506930       -2.4063750
C       -2.3826190       -0.8683460       -1.8960940
C        0.2970220       -1.4436760       -1.0313520
C       -0.6733230       -2.4505250       -0.9261970
C       -2.0561260       -2.2353040       -1.4262940
C       -0.3571880       -3.6830680       -0.3238940
H       -1.1338330       -4.4391390       -0.2668140
C        0.9056900       -3.9107980        0.1770720
C        1.9073400       -2.9182590        0.0825930
C        1.6076450       -1.6775950       -0.5306530
H       -0.8255870        3.1970710       -3.4365770
H       -2.6029740        1.4905820       -3.1281990
H        1.1488110       -4.8585290        0.6494120
O       -2.8825070       -3.1470980       -1.4504840
O       -3.5977760       -0.5557370       -2.1643460
C       -2.0302160        1.7905310        1.3780900
C       -1.8511140        2.7280190        0.3676250
C       -2.7982840        2.0918280        2.5023900
C       -2.4670910        3.9751200        0.4697840
H       -1.2439880        2.4738100       -0.4928350
C       -3.4155480        3.3361740        2.5984250
H       -2.9212210        1.3428070        3.2793700
C       -3.2550000        4.2773140        1.5795140
H       -2.3329490        4.7050980       -0.3222100
H       -4.0230120        3.5704220        3.4664900
C       -2.2451250       -0.6041960        1.0808320
H       -1.7694740       -1.5468220        1.3221230
H       -7.4684450       -1.3259130        0.0747120
H       -6.5279570        0.9513420        0.0398770
H       -5.1143860       -2.5554330       -0.8727500
H       -4.0898420        1.3256660        0.1123620
C        2.6161690       -0.6631720       -0.6210330
C        2.2952100        0.5806430       -1.2432440
C        3.9087940       -0.8925490       -0.0883400
C        3.2644940        1.6006680       -1.3178970
C        4.1779060       -2.1585320        0.5321150
H        5.1614970       -2.3439310        0.9396570
C        2.9427750        2.8421930       -1.9545490
H        3.7077280        3.6117060       -2.0064180
C        4.5379830        1.3744120       -0.7505450
C        4.8678190        0.1723160       -0.1611190
C        3.2196000       -3.1240060        0.6059330
H        3.4445780       -4.0756650        1.0798350
C        1.7072750        3.0544750       -2.4881920
H        1.4696370        3.9953060       -2.9763910
H        5.2768130        2.1675810       -0.7952600
C        6.2552270        0.0203680        0.3655550
O        6.8320890       -1.0233100        0.5840940
O        6.8598320        1.2063770        0.5761860
H        7.7639290        1.0186650        0.8733680
H        3.5315600        0.0115530        3.1582280
H       -3.7405210        5.2449340        1.6539150
78
1a’-A4-HCQCA-vdW -2049.05789
C       -4.4636940        0.3812260        0.3527390
C       -3.7280380       -0.6773280        0.7947690
C       -4.4290340       -2.0057440        1.0430030
C       -5.6283050       -2.2197390        0.1240030
C       -6.4469550       -0.9730570       -0.0296420
C       -5.8844200        0.2454240        0.0822670
H       -3.7222270       -2.8281240        0.9019810
H       -4.0206810       -1.3053870       -2.3938230
H       -4.7571050       -2.0193070        2.0929000
N       -1.5158640        0.3028280        1.4357770
C       -0.1709880        0.0446500        1.9019600
C        0.8024280        1.0367160        1.7660430
C        0.1401560       -1.1684880        2.5211800
C        2.0925700        0.8001970        2.2319690
H        0.5706750        1.9787200        1.2827330
C        1.4379050       -1.3958480        2.9685540
H       -0.6153280       -1.9307240        2.6760520
C        2.4186880       -0.4156300        2.8275120
H        2.8505570        1.5664610        2.0996040
H        1.6769590       -2.3457890        3.4354920
H       -6.2449010       -3.0385650        0.5054110
C       -0.5575740        2.4958710       -2.8240420
C       -1.5379510        1.5431230       -2.7857370
C       -1.2951310        0.2625700       -2.1920560
C        0.0046440       -0.0221650       -1.6818140
C        1.0150360        0.9750260       -1.7202530
C        0.7383820        2.2532300       -2.2709290
C       -2.2877830       -0.7204540       -2.0974730
C        0.2881090       -1.3052860       -1.1381500
C       -0.7203010       -2.2988290       -1.0880860
C       -2.0561280       -2.0277580       -1.5858640
C       -0.4214030       -3.5696740       -0.5267190
H       -1.2157500       -4.3099320       -0.5040870
C        0.8299470       -3.8493590       -0.0445610
C        1.8675150       -2.8728570       -0.0929070
C        1.5941840       -1.5956050       -0.6348780
H       -0.7553460        3.4658690       -3.2732400
H       -2.5215960        1.7421970       -3.1992210
H        1.0543320       -4.8254040        0.3779040
O       -3.0120360       -2.8708220       -1.5754390
O       -3.5492380       -0.4590990       -2.5248110
C       -1.9928060        1.6641040        1.5508830
C       -1.7787560        2.5607100        0.5121580
C       -2.6585350        2.0340450        2.7153640
C       -2.2663360        3.8607130        0.6340190
H       -1.2509170        2.2387710       -0.3782150
C       -3.1453100        3.3346140        2.8257750
H       -2.8025830        1.3075790        3.5094320
C       -2.9534560        4.2452550        1.7852240
H       -2.1083740        4.5666890       -0.1749230
H       -3.6744470        3.6353060        3.7237720
C       -2.3189650       -0.6807460        1.0733560
H       -1.8514260       -1.6602270        1.0928020
H       -7.4921920       -1.0633040       -0.3141880
H       -6.4594030        1.1463910       -0.1043150
H       -5.2683610       -2.5360550       -0.8666720
H       -4.0038160        1.3412870        0.1467290
C        2.6209220       -0.5989950       -0.6682470
C        2.3156350        0.6927600       -1.1981400
C        3.9143360       -0.8869760       -0.1549740
C        3.2968810        1.7097270       -1.1936660
C        4.1592650       -2.1883920        0.3747620
H        5.1410830       -2.4249110        0.7596460
C        2.9898110        2.9928950       -1.7292740
H        3.7577200        3.7610940       -1.7184030
C        4.5727400        1.4196110       -0.6483650
C        4.8895100        0.1741560       -0.1559960
C        3.1717050       -3.1372230        0.4005960
H        3.3810160       -4.1206720        0.8141230
C        1.7522140        3.2497820       -2.2584160
H        1.5272960        4.2264550       -2.6789490
H        5.3218250        2.2043980       -0.6371050
C        6.2767990       -0.0343080        0.3467100
O        6.8339360       -1.0996290        0.5082590
O        6.9146020        1.1251270        0.6125290
H        7.8163770        0.8963200        0.8862850
H        3.4306100       -0.6017560        3.1723090
H       -3.3361450        5.2565260        1.8752760
78
1a’-A4-HCQCA-TS2 G= -2049.049101 ifreq=-1341.97
C        4.1126290        0.1478940       -1.2613220
C        3.0962740       -0.8003120       -1.4482810
C        3.5569100       -2.2469130       -1.6154930
C        4.7065160       -2.5619090       -0.6757030
C        5.7127210       -1.5548670       -0.6483570
C        5.4350890       -0.2337990       -0.9805830
H        2.7227710       -2.9358950       -1.4559220
H        4.4405330       -0.8784030        2.7010300
H        3.8861450       -2.3763910       -2.6592440
N        1.0040190        0.5560040       -1.6706940
C       -0.3963560        0.5181160       -1.9828470
C       -1.2110680        1.5861720       -1.5970170
C       -0.9390910       -0.5475520       -2.7088780
C       -2.5615900        1.5808200       -1.9340660
H       -0.7989730        2.4116040       -1.0259170
C       -2.2944740       -0.5477020       -3.0247180
H       -0.3122710       -1.3621880       -3.0548190
C       -3.1106780        0.5163710       -2.6450230
H       -3.1880150        2.4096830       -1.6194680
H       -2.7073510       -1.3818500       -3.5826160
H        5.0720620       -3.5890460       -0.7243490
C        0.5977270        2.5330320        3.0743080
C        1.6654790        1.6783900        3.0478990
C        1.5551160        0.3894610        2.4403130
C        0.3109740       -0.0050550        1.8799250
C       -0.8006940        0.8835740        1.9250160
C       -0.6635350        2.1647880        2.5126730
C        2.6493040       -0.4940600        2.3513810
C        0.1774740       -1.2792050        1.2682570
C        1.2875280       -2.1600780        1.2193870
C        2.5484900       -1.7627940        1.7727360
C        1.1351170       -3.4346830        0.6022000
H        1.9904230       -4.1039150        0.5984230
C       -0.0529750       -3.8004240        0.0304110
C       -1.1845220       -2.9298020        0.0613420
C       -1.0702810       -1.6701770        0.6918800
H        0.6936690        3.5134990        3.5333450
H        2.6187110        1.9671750        3.4785360
H       -0.1606160       -4.7733670       -0.4420180
O        3.6196440       -2.5255680        1.7368490
O        3.8569730       -0.1110730        2.8436340
C        1.6271060        1.8530380       -1.6369440
C        1.8005470        2.4964570       -0.4161880
C        2.0465260        2.4322110       -2.8312980
C        2.4328880        3.7377010       -0.3878350
H        1.4534450        2.0194300        0.4938260
C        2.6813250        3.6725080       -2.7941160
H        1.8889200        1.9062250       -3.7682360
C        2.8793160        4.3215170       -1.5740170
H        2.5752220        4.2423850        0.5624480
H        3.0222550        4.1303310       -3.7167480
C        1.7204730       -0.5718540       -1.5513630
H        1.1009840       -1.4666710       -1.5610300
H        6.6920850       -1.7946630       -0.2384460
H        6.1910290        0.5325960       -0.8549820
H        4.2440830       -2.5241810        0.5098550
H        3.8910990        1.2082890       -1.2480430
C       -2.2033050       -0.7984240        0.7583990
C       -2.0572540        0.4811010        1.3777190
C       -3.4501640       -1.2027870        0.2113480
C       -3.1545980        1.3682620        1.4340560
C       -3.5277550       -2.4742440       -0.4293630
H       -4.4673140       -2.7926260       -0.8583300
C       -2.9921310        2.6562490        2.0194430
H       -3.8456220        3.3278060        2.0488210
C       -4.3934770        0.9534040        0.8853770
C       -4.5542980       -0.2812490        0.3012900
C       -2.4341150       -3.2964880       -0.5023670
H       -2.5191720       -4.2622280       -0.9942190
C       -1.7844290        3.0413000        2.5377260
H       -1.6668890        4.0241600        2.9860010
H       -5.2355270        1.6362020        0.9320060
C       -5.9047010       -0.6258420       -0.2241610
O       -6.3233180       -1.7385100       -0.4652530
O       -6.6825850        0.4609530       -0.4138890
H       -7.5498010        0.1416260       -0.7081870
H       -4.1667110        0.5135460       -2.8967990
H        3.3767720        5.2855520       -1.5496370
78
1a’’-A4-H2CQCA-vdW G= -2049.086005
C        4.3492890       -0.9547410       -1.6419540
C        3.1008310       -1.6696970       -1.3690630
C        3.3061390       -3.1187270       -0.9756180
C        4.4177750       -3.2564560        0.0358540
C        5.4644000       -2.4105300       -0.0218000
C        5.4853990       -1.3313290       -1.0108950
H        2.3755950       -3.5614370       -0.6130610
H        4.0882520        0.6807580        3.0208500
H        3.6015450       -3.6938100       -1.8710690
N        1.3695950        0.0828520       -1.7462330
C       -0.0053500        0.2622180       -2.0336400
C       -0.6123050        1.5062250       -1.8048450
C       -0.7783010       -0.7883250       -2.5492310
C       -1.9595350        1.6909830       -2.0957650
H       -0.0299590        2.3226840       -1.3887050
C       -2.1331250       -0.5964340       -2.8122060
H       -0.3208430       -1.7474410       -2.7672330
C       -2.7323320        0.6427340       -2.5966560
H       -2.4126900        2.6589170       -1.9010260
H       -2.7175350       -1.4245810       -3.2023720
H        4.4053250       -4.0863450        0.7393580
C       -0.1148480        3.5232240        2.2120510
C        1.0313490        2.8231210        2.4806030
C        1.0777350        1.4149810        2.2871430
C       -0.0605230        0.7380800        1.7978640
C       -1.2546130        1.4685260        1.5331410
C       -1.2868510        2.8670430        1.7386870
C        2.2642740        0.6641240        2.5234460
C       -0.0243290       -0.6674480        1.5673430
C        1.1550320       -1.3975380        1.8454710
C        2.3056060       -0.6895590        2.2908490
C        1.1640240       -2.8076040        1.6537710
H        2.0553150       -3.3702500        1.9150260
C        0.0658400       -3.4475610        1.1462450
C       -1.1192080       -2.7299820        0.8148190
C       -1.1733030       -1.3390390        1.0535870
H       -0.1448660        4.5989910        2.3603540
H        1.9199550        3.3296870        2.8416130
H        0.0818950       -4.5235000        0.9931350
O        3.5031000       -1.3204740        2.5359470
O        3.3756900        1.3322430        2.9235720
C        2.2293060        1.2219180       -1.8062470
C        2.9610900        1.6038880       -0.6823800
C        2.3290500        1.9562610       -2.9895450
C        3.8004320        2.7131950       -0.7431760
H        2.8841890        1.0101700        0.2214290
C        3.1644340        3.0698600       -3.0441650
H        1.7504870        1.6506520       -3.8564560
C        3.9044510        3.4503560       -1.9232610
H        4.3673160        3.0015940        0.1366250
H        3.2419400        3.6369180       -3.9664200
C        1.8372160       -1.1788970       -1.4086060
H        1.0339680       -1.8511650       -1.1151000
H        6.3093180       -2.5223460        0.6524840
H        6.4126650       -0.7946110       -1.1842480
H        3.8189000       -1.7838700        1.7372030
H        4.3619950       -0.0978700       -2.3070260
C       -2.3775800       -0.6133000        0.7874520
C       -2.4116270        0.7908100        1.0440550
C       -3.5177120       -1.2851400        0.2754120
C       -3.5881770        1.5256380        0.7866800
C       -3.4156630       -2.6837330        0.0038460
H       -4.2708410       -3.2055980       -0.4014290
C       -3.6041170        2.9337850        1.0111790
H       -4.5183670        3.4835420        0.8054290
C       -4.7199330        0.8450570        0.2782320
C       -4.7038360       -0.5082370        0.0292710
C       -2.2628560       -3.3722270        0.2678780
H       -2.2135770       -4.4389130        0.0655910
C       -2.4900170        3.5827840        1.4642640
H       -2.5051400        4.6569820        1.6258130
H       -5.6221760        1.4139930        0.0794090
C       -5.9566640       -1.1320020       -0.4820980
O       -6.2448210       -2.3093490       -0.4399710
O       -6.8052000       -0.2293330       -1.0154240
H       -7.6047360       -0.7106130       -1.2798010
H       -3.7868980        0.7884000       -2.8079230
H        4.5564580        4.3165680       -1.9697630
76
1a’’-A4-CQCA-vdW G= -2047.871969
C       -4.8361480       -0.0370090        1.7208730
C       -3.9214060       -1.0062980        1.1179530
C       -4.5600180       -2.2667900        0.5774710
C       -5.9172130       -2.0111570       -0.0281620
C       -6.6604930       -0.9701840        0.3752800
C       -6.1415120       -0.0356240        1.3780270
H       -3.8965680       -2.7525310       -0.1430440
H       -4.6985700       -2.9821980        1.4067680
N       -1.8231720        0.2653120        1.4279130
C       -0.5141460        0.0197330        1.8985610
C        0.5182250        0.9592020        1.7359690
C       -0.2195780       -1.2047030        2.5180660
C        1.7968410        0.6814250        2.2055660
H        0.3207460        1.9019350        1.2358680
C        1.0739690       -1.4812490        2.9573980
H       -1.0097720       -1.9313170        2.6751590
C        2.0897280       -0.5397400        2.8152960
H        2.5825680        1.4193040        2.0625380
H        1.2788290       -2.4386470        3.4275580
H       -6.2966150       -2.7230860       -0.7558270
C       -0.4558690        2.6435610       -2.5840080
C       -1.3947340        1.6395950       -2.6854360
C       -1.0962330        0.3391910       -2.2480670
C        0.1618920        0.0314320       -1.7144950
C        1.1343910        1.0580620       -1.6144410
C        0.8169410        2.3760340       -2.0427760
C       -2.1407540       -0.7019170       -2.3490820
C        0.4944910       -1.3117680       -1.2460440
C       -0.4258430       -2.3642790       -1.3371390
C       -1.7595530       -2.1432630       -1.9388360
C       -0.1117590       -3.6457890       -0.8567500
H       -0.8593390       -4.4276820       -0.9425170
C        1.1208780       -3.8900180       -0.2905860
C        2.0815950       -2.8628430       -0.2061020
C        1.7757270       -1.5643360       -0.6898260
H       -0.6904970        3.6519750       -2.9113060
H       -2.3827650        1.8329930       -3.0912400
H        1.3684390       -4.8767470        0.0892490
O       -2.5661700       -3.0332050       -2.1100900
O       -3.2711450       -0.4785950       -2.7279860
C       -2.2985890        1.5939780        1.2414530
C       -3.0628570        1.9250450        0.1176240
C       -2.0340290        2.5775510        2.2026790
C       -3.5305830        3.2254490       -0.0508610
H       -3.3121780        1.1571640       -0.6079230
C       -2.4971300        3.8777190        2.0217470
H       -1.4647020        2.3179670        3.0897620
C       -3.2462760        4.2118310        0.8927580
H       -4.1226590        3.4645220       -0.9292580
H       -2.2816530        4.6286380        2.7755160
C       -2.5836140       -0.8465460        1.0276590
H       -1.9795810       -1.6605020        0.6310250
H       -7.6557780       -0.8074650       -0.0268600
H       -6.8182990        0.6908920        1.8177850
H       -4.4471500        0.7005430        2.4166880
C        2.7612770       -0.5248520       -0.6070020
C        2.4281540        0.7834300       -1.0640810
C        4.0344330       -0.7913260       -0.0495190
C        3.3637310        1.8281950       -0.9376390
C        4.3078110       -2.1162410        0.4385720
H        5.2765660       -2.3254290        0.8700450
C        3.0194770        3.1520160       -1.3737470
H        3.7590850        3.9401370       -1.2662950
C        4.6245650        1.5555740       -0.3684130
C        4.9687940        0.2879430        0.0541420
C        3.3719540       -3.0990770        0.3646560
H        3.5941390       -4.0923750        0.7440430
C        1.7985770        3.4149560       -1.9067330
H        1.5398820        4.4165230       -2.2366660
H        5.3412710        2.3641330       -0.2719810
C        6.3495650        0.0858830        0.5859640
O        6.9464860       -0.9669790        0.6436010
O        6.9165560        1.2361280        0.9944120
H        7.8207320        1.0283250        1.2781170
H        3.0952080       -0.7537410        3.1630980
H       -3.6130140        5.2239360        0.7569930
76
1a’’-A4-CQCA-TS3 G= -2047.851029  ifreq=-1278.72
C       -4.8371340       -0.1300430        0.8588950
C       -3.7516600       -1.0660880        0.7328870
C       -4.1018010       -2.4359780        0.3193650
C       -5.5039350       -2.8223570        0.3164100
C       -6.4861010       -1.8947650        0.4493840
C       -6.1346380       -0.5291520        0.7087420
H       -3.7870200       -2.4658380       -0.8931940
H       -3.4127710       -3.2120420        0.6618530
N       -1.7064080        0.2868440        1.3518050
C       -0.3684650        0.1286280        1.8318570
C        0.5535790        1.1701730        1.6621540
C        0.0327760       -1.0461090        2.4784690
C        1.8548410        1.0317060        2.1328790
H        0.2521340        2.0800710        1.1514640
C        1.3477910       -1.1833260        2.9205570
H       -0.6774190       -1.8464290        2.6573580
C        2.2642710       -0.1475330        2.7567160
H        2.5611960        1.8431930        1.9826840
H        1.6476610       -2.1050850        3.4093920
H       -5.7440600       -3.8664460        0.1395490
C       -0.1724200        2.9271550       -2.5785310
C       -1.2348200        2.0550370       -2.6405510
C       -1.1031390        0.7237070       -2.1985350
C        0.1296690        0.2599130       -1.7167340
C        1.2287950        1.1578410       -1.6388500
C        1.0733620        2.5035370       -2.0614930
C       -2.2901900       -0.1574420       -2.2167340
C        0.3053810       -1.1114790       -1.2882250
C       -0.7579880       -2.0242810       -1.3828360
C       -2.0701330       -1.5827050       -1.8476710
C       -0.5776460       -3.3644020       -0.9730680
H       -1.4096090       -4.0534810       -1.0782160
C        0.6210480       -3.7743060       -0.4379680
C        1.7023930       -2.8714950       -0.3090130
C        1.5522610       -1.5356840       -0.7564440
H       -0.2814410        3.9545150       -2.9136380
H       -2.2023390        2.3742470       -3.0164120
H        0.7532230       -4.8009250       -0.1075830
O       -3.0193420       -2.4075790       -2.0021820
O       -3.4079350        0.2551810       -2.5259200
C       -2.2697060        1.6030210        1.4143790
C       -2.8419350        2.1977850        0.2901420
C       -2.2238560        2.2950830        2.6279950
C       -3.3620850        3.4876390        0.3831100
H       -2.9250300        1.6451370       -0.6375480
C       -2.7407910        3.5843050        2.7113150
H       -1.7779150        1.8199930        3.4965940
C       -3.3083610        4.1873150        1.5874360
H       -3.8109520        3.9412590       -0.4949140
H       -2.7038870        4.1154530        3.6568780
C       -2.3919530       -0.8212960        0.9324720
H       -1.7511760       -1.6918310        0.8716060
H       -7.5314530       -2.1778760        0.3878790
H       -6.9258830        0.2044880        0.8279450
H       -4.6453700        0.8993730        1.1236910
C        2.6525350       -0.6223910       -0.6519270
C        2.4814330        0.7209760       -1.1020590
C        3.8809750       -1.0455650       -0.0863570
C        3.5409170        1.6421780       -0.9777810
C        3.9901640       -2.3982940        0.3794980
H        4.9210150       -2.7292250        0.8171780
C        3.3639960        2.9938940       -1.4171520
H        4.1970360        3.6841250       -1.3179810
C        4.7544830        1.2153430       -0.3970530
C        4.9380280       -0.0821680        0.0325120
C        2.9464840       -3.2674220        0.2644400
H        3.0514690       -4.2896410        0.6180140
C        2.1788970        3.4075330       -1.9428130
H        2.0470010        4.4335110       -2.2738410
H        5.5638280        1.9306630       -0.2958650
C        6.2732000       -0.4416570        0.5910300
O        6.7328430       -1.5587000        0.6963640
O        6.9800810        0.6394600        0.9767350
H        7.8441470        0.3223690        1.2828690
H        3.2867710       -0.2582920        3.1035910
H       -3.7106010        5.1929320        1.6529640
76
2a’-A4-HCQCA-vdW G= -2047.904525
C       -4.7537250       -0.7068920        1.2247450
C       -3.4748430       -1.2606920        0.9887760
C       -3.3541970       -2.6609930        0.8853910
C       -4.4643410       -3.4872630        1.0029360
C       -5.7184980       -2.9271440        1.2281860
C       -5.8553970       -1.5400220        1.3433990
H       -3.4763860       -2.2966420       -2.2976390
H       -2.3745700       -3.0958680        0.7125820
N       -1.9468820        0.7208110        1.0868770
C       -0.6054090        1.1745830        1.3759430
C       -0.2137760        2.4472580        0.9610170
C        0.2665620        0.3608920        2.1043610
C        1.0621160        2.9040530        1.2801980
H       -0.8880070        3.0649800        0.3774400
C        1.5474180        0.8207450        2.3930590
H       -0.0486110       -0.6110650        2.4695370
C        1.9469820        2.0949920        1.9895010
H        1.3696880        3.8894790        0.9471940
H        2.2276400        0.1824230        2.9477260
H       -4.3474530       -4.5615190        0.9125230
C       -0.0535710        2.5749390       -2.5851400
C       -1.0804290        1.6674730       -2.6297260
C       -0.9147270        0.3424180       -2.1462390
C        0.3372650       -0.0442050       -1.6071970
C        1.3947680        0.9093850       -1.5262990
C        1.2073580        2.2223430       -2.0252370
C       -2.0096290       -0.6025850       -2.2214810
C        0.5485620       -1.3663740       -1.1310100
C       -0.4946860       -2.3289780       -1.2576910
C       -1.7271110       -1.9284190       -1.7994960
C       -0.2663100       -3.6603290       -0.7815870
H       -1.0514830       -4.3994440       -0.9106840
C        0.9115570       -3.9916360       -0.1731980
C        1.9611950       -3.0356220       -0.0123530
C        1.7814700       -1.7253560       -0.5168080
H       -0.1896830        3.5816290       -2.9714980
H       -2.0443130        1.9327950       -3.0547140
H        1.0709520       -5.0014330        0.1963480
O       -2.7402490       -2.8263090       -1.9305940
O       -3.1821080       -0.3140430       -2.6414440
C       -2.9651310        1.7364110        0.9477040
C       -3.6218230        1.8670790       -0.2730460
C       -3.2475390        2.5581160        2.0361730
C       -4.6046080        2.8494440       -0.3902850
H       -3.4043040        1.1938850       -1.1024040
C       -4.2344250        3.5308990        1.9024720
H       -2.7063520        2.4295080        2.9685670
C       -4.9114110        3.6769320        0.6898180
H       -5.1308380        2.9610710       -1.3324360
H       -4.4730990        4.1728520        2.7436100
C       -2.2073030       -0.5584540        0.9451220
H       -1.3243590       -1.1898860        0.8899810
H       -6.5916850       -3.5655600        1.3169140
H       -6.8318500       -1.1048010        1.5265110
H       -4.8979430        0.3593120        1.3275830
C        2.8354060       -0.7642850       -0.3927900
C        2.6359020        0.5486250       -0.9198180
C        4.0541960       -1.1147680        0.2521900
C        3.6629160        1.5137360       -0.8142060
C        4.1902960       -2.4355000        0.7710980
H        5.1082700       -2.7172790        1.2655220
C        3.4618640        2.8210340       -1.3432640
H        4.2686410        3.5448500       -1.2643640
C        4.8674220        1.1581190       -0.1627270
C        5.0745260       -0.0995910        0.3583570
C        3.1799190       -3.3542110        0.6339150
H        3.3122670       -4.3586650        1.0283780
C        2.2756630        3.1612180       -1.9325910
H        2.1242880        4.1616750       -2.3294130
H        5.6495820        1.9052980       -0.0786920
C        6.3919190       -0.3712960        0.9966990
O        6.8546470       -1.4591160        1.2703420
O        7.0891690        0.7559110        1.2578300
H        7.9406470        0.4800390        1.6307750
H        2.9454980        2.4508880        2.2218690
H       -5.6783800        4.4377850        0.5883250
86
1a-A6-CQCA-vdW G= -2278.031144
C        4.3648530       -0.0534160       -0.2121560
C        3.5850060       -1.1274410       -0.9433690
C        4.3636270       -2.3620890       -1.3480170
C        5.2856580       -2.9103680       -0.2537200
C        6.0633970       -1.8066380        0.4036270
C        5.6519420       -0.5377150        0.4034910
H        3.6753500       -3.1423690       -1.6914490
H        3.7421010        0.3736550        0.5858560
H        4.9921980       -2.0914300       -2.2099230
N        1.4292510        0.0625580       -1.2978710
C        0.0973020       -0.0366480       -1.7917000
C       -0.8114590        0.9921770       -1.5180540
C       -0.3630150       -1.1227580       -2.5560150
C       -2.1292060        0.9500280       -1.9732150
H       -0.4967000        1.8469300       -0.9292320
C       -1.6757650       -1.1722830       -3.0038370
H        0.2865070       -1.9478920       -2.8191590
C       -2.5739100       -0.1426180       -2.7167630
H       -2.7931300        1.7691030       -1.7189950
H       -2.0240020       -2.0212440       -3.5844590
H        5.9730710       -3.6416490       -0.6939700
C        1.4244130        1.1995330        3.2837520
C        2.1475600        0.0812550        2.9221800
C        1.5612180       -0.9196690        2.1308910
C        0.2309650       -0.8135310        1.7071610
C       -0.5233790        0.3253700        2.0893410
C        0.0838090        1.3455610        2.8721530
C        2.3540420       -2.1298890        1.8139930
C       -0.4087670       -1.8562830        0.9094830
C        0.3019000       -2.9840590        0.4822680
C        1.7174470       -3.1790890        0.8765830
C       -0.3197140       -3.9806030       -0.2888880
H        0.2711170       -4.8368930       -0.5975140
C       -1.6514960       -3.8692460       -0.6233000
C       -2.4010090       -2.7522620       -0.2027760
C       -1.7804800       -1.7317050        0.5616360
H        1.8803840        1.9804640        3.8852290
H        3.1784010       -0.0501830        3.2368090
H       -2.1393720       -4.6385660       -1.2147500
O        2.3680360       -4.1467850        0.5402940
O        3.4415990       -2.3507350        2.3028590
C        1.9956770        1.3832900       -1.2951180
C        1.9461730        2.1798930       -0.1618760
C        2.6039210        1.8748510       -2.4544710
C        2.5092920        3.4580190       -0.1546450
H        1.4751160        1.7886880        0.7335860
C        3.1752780        3.1379160       -2.4632020
H        2.6385490        1.2488060       -3.3419930
C        3.1321380        3.9355760       -1.3105010
H        2.4590000        4.0544900        0.7485230
H        3.6623120        3.5310720       -3.3494180
C        2.3020350       -1.0311360       -1.3582510
H        1.8771300       -1.9143750       -1.8217520
H        6.9898880       -2.0667770        0.9116270
H        6.2499460        0.2232980        0.9013880
H        4.6976570       -3.4424330        0.5022750
H        4.5847630        0.7939620       -0.8784840
C       -2.5419950       -0.5845350        0.9630020
C       -1.8979430        0.4500530        1.7033230
C       -3.9075100       -0.4720690        0.6061630
C       -2.6149340        1.6082040        2.0605080
C       -4.5049600       -1.5269940       -0.1666630
H       -5.5454450       -1.4477970       -0.4492210
C       -1.9695650        2.6429260        2.8174620
H       -2.5428680        3.5286280        3.0756890
C       -3.9673200        1.7230740        1.6764770
C       -4.6118600        0.7153930        0.9892700
C       -3.7805910       -2.6113410       -0.5505480
H       -4.2445270       -3.3902560       -1.1489550
C       -0.6774160        2.5131180        3.2161230
H       -0.1954960        3.2904150        3.8017750
H       -4.5149510        2.6184610        1.9506490
O       -3.8418060       -0.2914290       -3.2002040
O        3.7199150        5.1562970       -1.4143490
C       -4.7679350        0.7375730       -2.9146620
H       -5.7151310        0.4271160       -3.3541510
H       -4.8932080        0.8665180       -1.8324960
H       -4.4503520        1.6896990       -3.3559090
C        3.7133190        5.9906840       -0.2694720
H        4.2416320        5.5167050        0.5652040
H        4.2329180        6.9027410       -0.5590040
H        2.6890200        6.2333820        0.0345110
C       -6.0627680        0.9012430        0.6910440
O       -6.8636470        0.0233890        0.4533750
O       -6.4322480        2.1960190        0.7234740
H       -7.3892930        2.2276620        0.5669790
86
1a-A6-CQCA-TS1 G= -2277.99791 ifreq=-1495.67
C        4.3142860       -0.6702460       -0.2103030
C        3.2671340       -1.3286560       -0.9327800
C        3.6185580       -2.6625280       -1.5749830
C        4.8345050       -3.3529010       -0.9489720
C        5.9713550       -2.3865540       -0.7754020
C        5.7062420       -1.1193590       -0.4247330
H        2.7570870       -3.3397490       -1.5448260
H        4.0333110       -1.2520220        0.9824860
H        3.8312520       -2.4604460       -2.6355290
N        1.3602830        0.3022660       -0.9917810
C        0.0000050        0.5233380       -1.3938720
C       -0.6809040        1.6550670       -0.9184900
C       -0.6719620       -0.3326030       -2.2692260
C       -1.9889270        1.9098110       -1.2974610
H       -0.1901170        2.3430740       -0.2392150
C       -1.9956420       -0.0891100       -2.6399790
H       -0.1841630       -1.2043620       -2.6905450
C       -2.6656690        1.0329250       -2.1507630
H       -2.5135820        2.7807260       -0.9174360
H       -2.4844560       -0.7877360       -3.3084540
H        5.1294570       -4.2028970       -1.5704940
C        1.0081750        1.0920940        3.5445150
C        1.8379540        0.0851510        3.1077660
C        1.3657120       -0.9047790        2.2123800
C        0.0227720       -0.8787500        1.7939000
C       -0.8181800        0.1893400        2.1954670
C       -0.3230730        1.1916240        3.0702770
C        2.2594640       -1.9316350        1.7258350
C       -0.5034340       -1.9218460        0.9442780
C        0.2954100       -3.0138680        0.5746000
C        1.7101070       -3.1088680        1.0166140
C       -0.2223400       -4.0263380       -0.2552010
H        0.4250220       -4.8590410       -0.5113990
C       -1.5143160       -3.9481300       -0.7266950
C       -2.3426780       -2.8572170       -0.3780810
C       -1.8406770       -1.8383850        0.4679640
H        1.3764640        1.8449990        4.2359290
H        2.8698150        0.0281490        3.4387290
H       -1.9137840       -4.7246170       -1.3731760
O        2.3875550       -4.1135160        0.7969520
O        3.5216510       -1.8458880        1.9420510
C        2.1868460        1.4709760       -0.8364110
C        2.2690100        2.1453710        0.3803050
C        2.9243930        1.9143790       -1.9277180
C        3.1047010        3.2447220        0.5097970
H        1.6862070        1.7967570        1.2246120
C        3.7726690        3.0147060       -1.8096900
H        2.8514330        1.3823050       -2.8719800
C        3.8670950        3.6798460       -0.5822350
H        3.1865820        3.7787760        1.4506350
H        4.3466520        3.3365930       -2.6697320
C        1.9450340       -0.9216720       -1.1091370
H        1.2767880       -1.6826890       -1.4958660
H        6.9961340       -2.7299950       -0.8859070
H        6.5037480       -0.4093950       -0.2245700
H        4.5430520       -3.7556600        0.0309460
H        4.1854530        0.3764100        0.0525050
C       -2.6688830       -0.7200690        0.8113690
C       -2.1531120        0.2803490        1.6893860
C       -3.9740250       -0.6059500        0.2718170
C       -2.9494600        1.3900350        2.0332550
C       -4.4635220       -1.6724400       -0.5552660
H       -5.4721550       -1.6153250       -0.9387630
C       -2.4329440        2.3877590        2.9205550
H       -3.0675140        3.2308400        3.1786340
C       -4.2327910        1.5138050        1.4559570
C       -4.7375680        0.5675090        0.5894570
C       -3.6823200       -2.7474260       -0.8578030
H       -4.0760170       -3.5449020       -1.4825040
C       -1.1719820        2.2868050        3.4278240
H       -0.7840350        3.0456480        4.1013810
H       -4.8233950        2.3929420        1.6894310
O       -3.9569210        1.3485000       -2.4363060
O        4.6630980        4.7544000       -0.3574460
C       -4.6372880        0.5371020       -3.3802110
H       -5.6381400        0.9556620       -3.4703050
H       -4.1284440        0.5638620       -4.3507780
H       -4.7137450       -0.4959060       -3.0252130
C        5.4638990        5.2228140       -1.4301000
H        6.0226740        6.0710400       -1.0383000
H        6.1610230        4.4477330       -1.7663590
H        4.8421680        5.5499090       -2.2704370
C       -6.0610680        0.8408610       -0.0417500
O       -6.5699120        0.2216790       -0.9525530
O       -6.6849690        1.9067850        0.4984650
H       -7.5161340        2.0254030        0.0133450
86
1a’-A6-HCQCA-vdW G= -2278.032028
C        4.3036250       -0.4370770       -1.0488740
C        3.2152770       -1.2211590       -1.3122340
C        3.4476100       -2.6416020       -1.8136390
C        4.7450240       -3.2515920       -1.2894520
C        5.8755070       -2.2736320       -1.3119050
C        5.6515420       -0.9493070       -1.1936430
H        2.6126710       -3.2837030       -1.5163140
H        3.9743150       -2.8826400        2.1295300
H        3.4675770       -2.6073570       -2.9129970
N        1.2739080        0.3628180       -1.2262770
C       -0.1236580        0.5587560       -1.5207100
C       -0.8017950        1.6389420       -0.9435560
C       -0.7856500       -0.2730840       -2.4224870
C       -2.1293760        1.8684590       -1.2593870
H       -0.2988920        2.2921640       -0.2378560
C       -2.1261480       -0.0568250       -2.7256780
H       -0.2652160       -1.0851520       -2.9195940
C       -2.8066490        1.0159020       -2.1403230
H       -2.6716370        2.6929980       -0.8088420
H       -2.6208790       -0.7251740       -3.4190570
H        4.9945670       -4.1455420       -1.8679760
C        1.0865910        1.1152030        3.6584090
C        1.9252210        0.0875290        3.3307530
C        1.5112180       -0.9391080        2.4188710
C        0.1855400       -0.8931250        1.8920600
C       -0.6801970        0.1774980        2.2413790
C       -0.2337140        1.2043770        3.1126370
C        2.3571910       -1.9822620        2.0317790
C       -0.2666360       -1.9217570        1.0258070
C        0.5972730       -2.9930450        0.6772540
C        1.9455380       -3.0578490        1.1978380
C        0.1285360       -4.0082800       -0.2013510
H        0.8094080       -4.8196940       -0.4420350
C       -1.1399650       -3.9656890       -0.7152670
C       -2.0346430       -2.9074220       -0.3716940
C       -1.5947880       -1.8801690        0.4961290
H        1.4146860        1.8900480        4.3467370
H        2.9256610        0.0328950        3.7481940
H       -1.4933350       -4.7479520       -1.3820420
O        2.7692510       -4.0011330        0.9492990
O        3.6369330       -2.0375250        2.4875840
C        2.0393720        1.5556450       -0.9582420
C        2.3166190        1.9058320        0.3610690
C        2.4693510        2.3401410       -2.0177440
C        3.0595580        3.0460660        0.6177030
H        1.9586260        1.2807470        1.1719150
C        3.2239450        3.4861110       -1.7661810
H        2.2297450        2.0539110       -3.0374510
C        3.5222630        3.8381880       -0.4443390
H        3.2921500        3.3425490        1.6350220
H        3.5653080        4.0876780       -2.5990890
C        1.8337250       -0.8273100       -1.2930990
H        1.1215580       -1.6344040       -1.4452340
H        6.8953840       -2.6491820       -1.3386190
H        6.4750690       -0.2461470       -1.1276430
H        4.5852170       -3.5881020       -0.2528110
H        4.2008880        0.5833640       -0.7031900
C       -2.4773400       -0.8065510        0.8385670
C       -2.0075350        0.2209720        1.7144490
C       -3.7946520       -0.7615840        0.3028110
C       -2.8514780        1.3033280        2.0498350
C       -4.2163600       -1.8326810       -0.5379700
H       -5.2254530       -1.8328110       -0.9241920
C       -2.3768330        2.3326600        2.9091430
H       -3.0396900        3.1581190        3.1527190
C       -4.1536280        1.3472950        1.4910840
C       -4.6226260        0.3693930        0.6448580
C       -3.3643420       -2.8576100       -0.8612330
H       -3.7113600       -3.6616750       -1.5057440
C       -1.1072390        2.2791730        3.4255330
H       -0.7517750        3.0625960        4.0897970
H       -4.7880350        2.1932000        1.7328040
O       -4.1068320        1.3065570       -2.3686320
O        4.2439500        4.9269880       -0.0942880
C       -4.8119690        0.5017200       -3.3044190
H       -5.8275390        0.8920390       -3.3268530
H       -4.3558210        0.5787760       -4.2977080
H       -4.8377770       -0.5416510       -2.9758970
C        4.7344270        5.7650540       -1.1295510
H        5.2792970        6.5653160       -0.6321610
H        5.4123530        5.2143900       -1.7902560
H        3.9103050        6.1889350       -1.7129700
C       -5.9814320        0.5561610        0.0632010
O       -6.5021640       -0.1207090       -0.8000800
O       -6.6382390        1.6116360        0.5892210
H       -7.4957420        1.6611200        0.1397880
86
1a’-A6-HCQCA-TS2 G= -2278,021323 ifreq=-1404.84
C        4.0395630       -0.4677710       -1.3112660
C        2.8810860       -1.1711080       -1.6648780
C        3.0928030       -2.5757300       -2.2282590
C        4.2106180       -3.2944950       -1.4954510
C        5.3629730       -2.4893830       -1.2745940
C        5.2915480       -1.1019570       -1.2294220
H        2.1635460       -3.1514590       -2.1797390
H        4.3353090       -2.6145980        2.1464080
H        3.3518630       -2.4747210       -3.2949550
N        1.0277260        0.4936830       -1.4131460
C       -0.3725510        0.7296890       -1.6210420
C       -1.0161760        1.7563050       -0.9193760
C       -1.0971780       -0.0250620       -2.5428910
C       -2.3655010        1.9966220       -1.1207550
H       -0.4676490        2.3587180       -0.2021910
C       -2.4589590        0.1989190       -2.7305950
H       -0.6105920       -0.7873020       -3.1418750
C       -3.1025250        1.2064460       -2.0094840
H       -2.8761300        2.7791960       -0.5693400
H       -2.9973990       -0.4184520       -3.4387950
H        4.4066180       -4.3112930       -1.8401380
C        1.2206440        1.1842290        3.6930520
C        2.1089100        0.2006140        3.3543350
C        1.7310360       -0.8485120        2.4609450
C        0.4109290       -0.8693720        1.9381330
C       -0.5121380        0.1506680        2.3043950
C       -0.1119960        1.1912400        3.1781820
C        2.6344450       -1.8534550        2.0603390
C        0.0118850       -1.9013180        1.0485480
C        0.9349360       -2.9141700        0.6831560
C        2.2710460       -2.8927710        1.2001060
C        0.5193610       -3.9414310       -0.2118270
H        1.2356070       -4.7180980       -0.4628330
C       -0.7449680       -3.9469810       -0.7348010
C       -1.6933640       -2.9390750       -0.3825300
C       -1.3141680       -1.9151780        0.5147380
H        1.5188910        1.9811490        4.3691670
H        3.1191200        0.2039750        3.7503990
H       -1.0555010       -4.7347370       -1.4163220
O        3.1788330       -3.7922470        0.8808780
O        3.9121700       -1.8211370        2.5216710
C        1.8451610        1.6338400       -1.1003040
C        2.1588300        1.9149640        0.2295170
C        2.3175600        2.4406900       -2.1254070
C        2.9699700        2.9970900        0.5288580
H        1.7744100        1.2762380        1.0173960
C        3.1385830        3.5312090       -1.8341080
H        2.0578120        2.2104760       -3.1544940
C        3.4692540        3.8067500       -0.5025120
H        3.2300040        3.2327330        1.5555930
H        3.5076670        4.1476650       -2.6442070
C        1.5563510       -0.7207020       -1.6129640
H        0.8012000       -1.4832450       -1.7941990
H        6.3031870       -2.9714970       -1.0129760
H        6.1632260       -0.5176440       -0.9583980
H        3.7832450       -3.5283410       -0.3097730
H        3.9887860        0.5712720       -1.0080480
C       -2.2583580       -0.9063790        0.8898280
C       -1.8445360        0.1232140        1.7906860
C       -3.5815990       -0.9308030        0.3693060
C       -2.7513700        1.1376490        2.1659950
C       -3.9334570       -1.9881100       -0.5223810
H       -4.9391590       -2.0328300       -0.9141930
C       -2.3267750        2.1802110        3.0381110
H       -3.0381820        2.9548080        3.3104010
C       -4.0645300        1.1060990        1.6364300
C       -4.4824080        0.1233200        0.7691500
C       -3.0207470       -2.9448840       -0.8825690
H       -3.3163900       -3.7398570       -1.5627400
C       -1.0472080        2.2063440        3.5247080
H       -0.7283340        3.0027550        4.1916210
H       -4.7515500        1.8966280        1.9179570
O       -4.4294360        1.4812650       -2.0997580
O        4.2592580        4.8357710       -0.1132560
C       -5.1896750        0.7492980       -3.0500540
H       -6.2106910        1.1182660       -2.9643070
H       -4.8139770        0.9249580       -4.0642070
H       -5.1768240       -0.3210660       -2.8201780
C        4.7920970        5.6831430       -1.1184670
H        5.3908350        6.4269930       -0.5957830
H        5.4280290        5.1192840       -1.8093330
H        3.9916940        6.1816570       -1.6755570
C       -5.8708560        0.2223880        0.2372050
O       -6.4202850       -0.5604180       -0.5114820
O       -6.5258310        1.3165440        0.6774660
H       -7.4117120        1.2906180        0.2847900
86
1a’’-A6-H2CQCA-vdW G= -2278.053124 
C        3.8704810        0.0090890       -2.2797290
C        2.7769820       -0.9346980       -2.0402130
C        3.1809340       -2.3923540       -2.1045060
C        4.5141050       -2.6330530       -1.4386430
C        5.4449040       -1.6654480       -1.4387650
C        5.1453130       -0.3535020       -2.0172770
H        2.4059100       -3.0357440       -1.6791540
H        4.3706760       -3.3328310        1.7733530
H        3.2839060       -2.6867200       -3.1646080
N        0.9318780        0.6682580       -1.6608980
C       -0.4678000        0.8180830       -1.7941610
C       -1.1557320        1.8262720       -1.0960920
C       -1.2036780       -0.0416790       -2.6139790
C       -2.5293610        1.9511810       -1.2123520
H       -0.6125100        2.5060900       -0.4475520
C       -2.5943620        0.0599520       -2.7035200
H       -0.6943110       -0.8004990       -3.1988790
C       -3.2638290        1.0533900       -1.9934100
H       -3.0626130        2.7218940       -0.6645220
H       -3.1314280       -0.6452620       -3.3268820
H        4.7165490       -3.6157210       -1.0215440
C        1.8139680        0.8223810        3.3714830
C        2.5474120       -0.2711630        2.9949260
C        1.9685520       -1.2794550        2.1740180
C        0.6237960       -1.1583030        1.7601810
C       -0.1399670       -0.0265030        2.1687570
C        0.4563940        0.9763400        2.9681940
C        2.7089360       -2.4246800        1.7609640
C        0.0214680       -2.1580450        0.9431110
C        0.7819330       -3.2756790        0.5269690
C        2.1240480       -3.3927400        0.9807840
C        0.1889920       -4.2385110       -0.3399800
H        0.7834710       -5.0717300       -0.7022480
C       -1.1148540       -4.1080450       -0.7358160
C       -1.9162640       -3.0176480       -0.2929570
C       -1.3407960       -2.0307200        0.5368950
H        2.2635320        1.5955720        3.9883750
H        3.5810600       -0.3809790        3.3047810
H       -1.5603650       -4.8456860       -1.3975730
O        2.9255730       -4.4521360        0.6068140
O        3.9916650       -2.5385170        2.1796160
C        1.6943390        1.7687910       -1.1681220
C        2.4189210        1.6429040        0.0203760
C        1.7103810        2.9808560       -1.8503020
C        3.1545020        2.7099270        0.5104550
H        2.4144210        0.6925420        0.5444400
C        2.4371070        4.0678420       -1.3598760
H        1.1446790        3.0809950       -2.7723390
C        3.1667790        3.9308200       -0.1757340
H        3.7225340        2.6189620        1.4311490
H        2.4284000        5.0003990       -1.9108980
C        1.4900140       -0.6050840       -1.7829650
H        0.7679350       -1.4065000       -1.6352170
H        6.4284580       -1.8367880       -1.0103630
H        5.9571270        0.3494870       -2.1781140
H        2.4956570       -5.2906730        0.8218660
H        3.6512210        1.0135230       -2.6273240
C       -2.1259060       -0.9173730        0.9738620
C       -1.5108280        0.0850250        1.7845120
C       -3.4933260       -0.8178060        0.6062560
C       -2.2612360        1.1998900        2.2117510
C       -4.0501630       -1.8490210       -0.2104200
H       -5.0953470       -1.7958170       -0.4787300
C       -1.6349910        2.2120920        2.9971630
H       -2.2244430        3.0712240        3.3048250
C       -3.6209550        1.2950780        1.8270600
C       -4.2315880        0.3342120        1.0548890
C       -3.2857630       -2.8955440       -0.6488330
H       -3.7305690       -3.6624750       -1.2777580
C       -0.3209230        2.1062120        3.3591200
H        0.1498860        2.8795510        3.9593800
H       -4.1876850        2.1641990        2.1438010
O       -4.6211660        1.2083640       -1.9641360
O        3.9123750        4.9225800        0.3851660
C       -5.3931470        0.3697850       -2.8043840
H       -6.4333400        0.6433030       -2.6316350
H       -5.1350610        0.5292820       -3.8578760
H       -5.2520890       -0.6854880       -2.5458210
C        3.9586750        6.1685830       -0.2855700
H        4.6011620        6.8107690        0.3151410
H        4.3849370        6.0602640       -1.2892670
H        2.9603330        6.6146760       -0.3582100
C       -5.6563820        0.5543160        0.6711560
O       -6.4144000       -0.2663600        0.1966160
O       -6.0731670        1.8095950        0.9283740
H       -7.0047730        1.8583390        0.6644230
84
1a’’-A6-CQCA-vdW G= -2276.842163 
C        4.2191320       -0.6483560       -0.5613360
C        3.0821450       -1.4415690       -1.0430730
C        3.4509530       -2.8604070       -1.4293800
C        4.7387990       -2.9018660       -2.2163460
C        5.7040080       -2.0057010       -1.9587950
C        5.4701850       -0.9467540       -0.9762410
H        3.6194130       -3.4680150       -0.5220510
H        2.6344550       -3.3410140       -1.9769960
N        1.2193990        0.2162540       -1.1179110
C       -0.1239370        0.4595820       -1.5231430
C       -0.7787260        1.6214820       -1.0790070
C       -0.8292820       -0.4071720       -2.3637040
C       -2.0919210        1.8824480       -1.4355780
H       -0.2616040        2.3256370       -0.4365130
C       -2.1586180       -0.1562110       -2.7104380
H       -0.3612380       -1.2936420       -2.7752380
C       -2.8032680        0.9842390       -2.2350310
H       -2.5946720        2.7743030       -1.0744340
H       -2.6717950       -0.8674670       -3.3467670
H        4.8962120       -3.7142310       -2.9206000
C        1.1070290        1.2462910        3.6626280
C        1.9352330        0.1897530        3.3464700
C        1.4881100       -0.8361930        2.4961520
C        0.1872650       -0.8192150        1.9739320
C       -0.6587040        0.2806070        2.2701930
C       -0.1913430        1.3247730        3.1148570
C        2.4103520       -1.9461440        2.1723170
C       -0.3254570       -1.9041890        1.1437770
C        0.4569540       -3.0310180        0.8617080
C        1.8284980       -3.1466430        1.4061380
C       -0.0359250       -4.0739460        0.0613070
H        0.6080150       -4.9262590       -0.1303780
C       -1.3081700       -4.0001790       -0.4641420
C       -2.1294660       -2.8871740       -0.1917930
C       -1.6419840       -1.8283620        0.6175810
H        1.4516760        2.0401920        4.3186670
H        2.9457250        0.1286260        3.7377120
H       -1.6960860       -4.8008960       -1.0871330
O        2.5012760       -4.1514690        1.2861960
O        3.5762610       -1.9646870        2.5103760
C        2.0616690        1.3611450       -0.9172700
C        2.1547510        1.9663650        0.3346000
C        2.8112260        1.8525190       -1.9791530
C        3.0094240        3.0402780        0.5312670
H        1.5605990        1.5791610        1.1533700
C        3.6796600        2.9289640       -1.7966000
H        2.7374100        1.3708990       -2.9501160
C        3.7832860        3.5211410       -0.5336670
H        3.0990370        3.5175560        1.5017840
H        4.2659400        3.2857810       -2.6343680
C        1.7992390       -1.0299290       -1.2556390
H        1.1018240       -1.7902940       -1.5897300
H        6.6650880       -2.0562170       -2.4620710
H        6.3124020       -0.3622720       -0.6181730
H        4.0639000        0.1832470        0.1177360
C       -2.4788910       -0.6937650        0.8850050
C       -1.9782780        0.3514440        1.7161440
C       -3.7792840       -0.6151750        0.3286260
C       -2.7809320        1.4761860        1.9821420
C       -4.2503190       -1.7213350       -0.4616600
H       -5.2550220       -1.6873220       -0.8569330
C       -2.2842110        2.5237510        2.8268150
H       -2.9235190        3.3811400        3.0171350
C       -4.0529460        1.5680130        1.3802990
C       -4.5506800        0.5691900        0.5696160
C       -3.4601920       -2.8009530       -0.7058110
H       -3.8369310       -3.6257530       -1.3044680
C       -1.0442100        2.4481780        3.3783410
H       -0.6719190        3.2404230        4.0209650
H       -4.6451440        2.4595080        1.5543770
O       -4.1117210        1.2910800       -2.4711280
O        4.6005460        4.5663400       -0.2461190
C       -4.8265300        0.4584570       -3.3687460
H       -5.8311550        0.8744960       -3.4313210
H       -4.3580610        0.4620850       -4.3596070
H       -4.8883180       -0.5676190       -2.9899600
C        5.4194330        5.0716950       -1.2871230
H        5.9967450        5.8833510       -0.8473480
H        6.0991860        4.2986580       -1.6617490
H        4.8118960        5.4593070       -2.1121350
C       -5.8773710        0.7986250       -0.0766650
O       -6.5210540       -0.0040980       -0.7196260
O       -6.3392300        2.0474990        0.1246060
H       -7.1987230        2.1083000       -0.3201690
84
2a’-A6-HCQCA-vdW G= -2276.877428
C        4.3605920       -0.6389430       -0.4456470
C        3.3326490       -1.4151460       -1.0201110
C        3.6437590       -2.6990960       -1.5135670
C        4.9520300       -3.1641870       -1.5094870
C        5.9655620       -2.3710940       -0.9732240
C        5.6616470       -1.1215920       -0.4290400
H        3.4759350       -3.6047720        1.3733450
H        2.8480740       -3.3267230       -1.9047890
N        1.3738180        0.1280610       -1.1946760
C       -0.0172150        0.3085130       -1.5534230
C       -0.6973170        1.4513670       -1.1153710
C       -0.6714200       -0.6094020       -2.3732460
C       -2.0161870        1.6554310       -1.4804970
H       -0.2084060        2.1797640       -0.4790960
C       -2.0033730       -0.4142390       -2.7290440
H       -0.1573900       -1.4817210       -2.7629470
C       -2.6864220        0.7197790       -2.2776860
H       -2.5580850        2.5278620       -1.1306190
H       -2.4905280       -1.1512870       -3.3551110
H        5.1753450       -4.1484270       -1.9066250
C        1.0514780        1.3838600        3.5474470
C        1.8729830        0.3277290        3.2428030
C        1.4302240       -0.7311620        2.4079960
C        0.0973570       -0.7210540        1.9232180
C       -0.7514310        0.3866860        2.2203510
C       -0.2721480        1.4546110        3.0212170
C        2.3351730       -1.8055470        2.0549990
C       -0.4042260       -1.7950950        1.1391540
C        0.4506930       -2.8944150        0.8348980
C        1.7793360       -2.8652040        1.2808530
C       -0.0560790       -3.9671490        0.0316990
H        0.5998460       -4.8034150       -0.1892180
C       -1.3393470       -3.9387980       -0.4364220
C       -2.2129420       -2.8451520       -0.1491260
C       -1.7346430       -1.7694880        0.6382150
H        1.4029260        2.1918730        4.1835950
H        2.8902180        0.2777440        3.6199030
H       -1.7199980       -4.7593980       -1.0396780
O        2.6252280       -3.8822290        0.9756880
O        3.5620720       -1.8541820        2.3800680
C        2.1582970        1.3335760       -1.0259370
C        2.2109320        1.9582820        0.2175090
C        2.8518880        1.8372520       -2.1149000
C        2.9919050        3.0913040        0.3735380
H        1.6580290        1.5480020        1.0551370
C        3.6431590        2.9757780       -1.9635680
H        2.7925350        1.3350480       -3.0758260
C        3.7168220        3.6018400       -0.7139490
H        3.0587470        3.5940120        1.3325020
H        4.1905160        3.3558070       -2.8168250
C        1.9336890       -1.0565090       -1.1483090
H        1.2541970       -1.8841150       -1.3286750
H        6.9879210       -2.7349090       -0.9563050
H        6.4420150       -0.5235910        0.0288920
H        4.1483910        0.3164150        0.0158150
C       -2.5840280       -0.6475530        0.9009040
C       -2.0800680        0.4269730        1.6964400
C       -3.8967760       -0.5986720        0.3547660
C       -2.8901790        1.5572790        1.9469410
C       -4.3606420       -1.7207710       -0.3908910
H       -5.3698340       -1.7172730       -0.7758940
C       -2.3852520        2.6251940        2.7433130
H       -3.0239910        3.4847950        2.9272900
C       -4.1792560        1.6126350        1.3651040
C       -4.6769290        0.5925220        0.5849740
C       -3.5428490       -2.7981070       -0.6272280
H       -3.9187510       -3.6404090       -1.2037720
C       -1.1233240        2.5713800        3.2690600
H       -0.7468410        3.3858710        3.8819200
H       -4.7804660        2.5005550        1.5288390
O       -3.9782440        0.9983090       -2.5589200
O        4.4564980        4.7053410       -0.4609140
C       -4.6857270        0.1009200       -3.4033960
H       -5.6976350        0.4947710       -3.4742800
H       -4.2235960        0.0625140       -4.3962400
H       -4.7209570       -0.8995600       -2.9611980
C        5.2157700        5.2585790       -1.5248450
H        5.7307830        6.1213380       -1.1063870
H        5.9504290        4.5367850       -1.8971280
H        4.5642970        5.5812140       -2.3438210
C       -6.0072610        0.7946700       -0.0510120
O       -6.5295860        0.0850350       -0.8868380
O       -6.6338310        1.9092670        0.3840420
H       -7.4729930        1.9657830       -0.0979290
66
1a-Morp-CQ-vdW G= -1629.749572 
C        2.7588670       -1.0713260        1.7174490
C        2.7232820        0.4296060        1.5432440
C        4.0752000        1.1039460        1.4450940
C        5.0114520        0.4666960        0.4142320
C        4.9400830       -1.0339560        0.4571280
C        3.9536880       -1.7087290        1.0527150
H        3.9480800        2.1713210        1.2362040
H        1.8498340       -1.5209070        1.2954850
H        4.5547810        1.0280110        2.4323910
H        6.0416340        0.7883780        0.6074230
C        1.0042510       -3.3695430       -0.9859100
C        1.9079340       -2.4032930       -1.3761110
C        1.5127510       -1.0581540       -1.4601340
C        0.1940240       -0.6754940       -1.1929450
C       -0.7521560       -1.6743800       -0.8487120
C       -0.3375790       -3.0262750       -0.7178290
C        2.5026610       -0.0429420       -1.8743830
C       -0.2367710        0.7169670       -1.3015020
C        0.6742850        1.7496420       -1.5486160
C        2.1136390        1.4428080       -1.7055510
C        0.2434480        3.0834380       -1.6537110
H        0.9854250        3.8519140       -1.8454330
C       -1.0941630        3.3956110       -1.5264170
C       -2.0412310        2.3836720       -1.2603090
C       -1.6095540        1.0359990       -1.1410700
H        1.3121810       -4.4071050       -0.8943390
H        2.9397680       -2.6506050       -1.6020770
H       -1.4315600        4.4236910       -1.6196140
O        2.9791330        2.2924150       -1.7515920
O        3.5797830       -0.3194150       -2.3587580
C        1.6175320        1.1991540        1.5801800
H        1.7547260        2.2636300        1.3815090
H        5.7388130       -1.5874820       -0.0331370
H        3.9730150       -2.7973020        1.0537270
H        4.7681590        0.8193590       -0.5952140
H        2.7632280       -1.3402340        2.7856910
C       -2.5611350        0.0117320       -0.8274970
C       -2.1294870       -1.3336960       -0.6545020
C       -3.9209660        0.3408850       -0.6482840
C       -3.0614050       -2.3309290       -0.3007500
C       -4.3335100        1.7071130       -0.7975900
H       -5.3839480        1.9479630       -0.6604040
C       -2.6077140       -3.6825270       -0.1349030
H       -3.3333920       -4.4402050        0.1471730
C       -4.4227510       -1.9753930       -0.1218480
C       -4.8407720       -0.6791360       -0.2945190
C       -3.4340840        2.6859520       -1.0871650
H       -3.7543050        3.7190570       -1.1864340
C       -1.3051110       -4.0167980       -0.3378570
H       -0.9735100       -5.0448170       -0.2243960
H       -5.8853350       -0.4162650       -0.1543360
H       -5.1339220       -2.7488710        0.1538030
C        0.0677630       -0.0511170        2.9977450
C       -0.5420750        2.0655990        2.0293100
C       -1.4153590       -0.3332350        3.1741680
H        0.4686580        0.3932190        3.9257120
H        0.5782470       -0.9972730        2.8243820
C       -2.0005430        1.7238560        2.2825460
H       -0.1674380        2.6681490        2.8758570
H       -0.4643340        2.6683870        1.1185330
H       -1.5750350       -0.9720530        4.0454910
H       -1.8055430       -0.8438990        2.2777340
H       -2.5613470        2.6342450        2.5075060
H       -2.4408360        1.2459620        1.3980990
N        0.2815610        0.8594960        1.8674250
O       -2.1419080        0.8610930        3.3981640
66
1a-Morp-CQ-TS1 G= -1629.714742 ifreq= -1473.16
C        3.9878980       -1.1774620        0.4852900
C        3.3651140        0.0468530        0.8971460
C        4.2384700        1.2936090        0.8432780
C        5.4159180        1.1888110       -0.1298090
C        6.1542630       -0.1041980        0.0657410
C        5.4618310       -1.2127230        0.3640220
H        3.6332990        2.1693910        0.5856330
H        3.6061160       -1.0842950       -0.8076640
H        4.6288910        1.4551910        1.8593410
H        6.0790780        2.0471630        0.0087980
C       -0.4556660       -3.0609760       -1.7600660
C        0.7108490       -2.3348840       -1.7983080
C        0.7152700       -0.9495420       -1.4954890
C       -0.4836760       -0.3202670       -1.1182510
C       -1.6895490       -1.0720140       -1.0640340
C       -1.6818750       -2.4492680       -1.3959760
C        1.9423600       -0.1895160       -1.5958720
C       -0.5018640        1.0919350       -0.8021600
C        0.6490210        1.8777840       -0.9465440
C        1.9133730        1.2878160       -1.4580220
C        0.6179310        3.2460470       -0.6124920
H        1.5266400        3.8249390       -0.7450500
C       -0.5349940        3.8251540       -0.1280910
C       -1.7224150        3.0675760        0.0051240
C       -1.7083990        1.6953180       -0.3502230
H       -0.4513410       -4.1183220       -2.0100590
H        1.6481710       -2.8002060       -2.0857780
H       -0.5500160        4.8774060        0.1417620
O        2.8765930        1.9917320       -1.7612900
O        3.0455970       -0.7841100       -1.8724280
C        2.0523840        0.2816100        1.3050880
H        1.8230050        1.3335980        1.4686160
H        7.2308450       -0.1421240       -0.0746920
H        5.9524400       -2.1773070        0.4570760
H        5.0282500        1.2424680       -1.1564060
H        3.5294060       -2.1188500        0.7708890
C       -2.9117580        0.9249550       -0.2631680
C       -2.9066960       -0.4512350       -0.6384970
C       -4.1035690        1.5263160        0.1930580
C       -4.0939940       -1.2090040       -0.5516360
C       -4.0863010        2.9095640        0.5649040
H       -5.0087620        3.3624870        0.9176070
C       -4.0625180       -2.5936780       -0.9133270
H       -4.9827550       -3.1676250       -0.8499330
C       -5.2834420       -0.5789960       -0.0943530
C       -5.2875160        0.7435810        0.2678610
C       -2.9455180        3.6493870        0.4736050
H       -2.9461510        4.7000030        0.7499050
C       -2.9041460       -3.1885920       -1.3196070
H       -2.8891860       -4.2425560       -1.5828130
H       -6.2023710        1.2128480        0.6187760
H       -6.1946430       -1.1672480       -0.0310820
C        1.1755220       -1.9562340        1.8266520
C        0.0551160        0.1115830        2.5987740
C       -0.1743020       -2.6392290        2.0031400
H        1.8314120       -2.1710270        2.6851290
H        1.6308940       -2.3555810        0.9191820
C       -1.2258410       -0.6968540        2.6864510
H        0.5029230        0.1866050        3.6011030
H       -0.1668050        1.1203400        2.2350050
H       -0.0203150       -3.6841920        2.2792630
H       -0.7332360       -2.5993260        1.0576020
H       -1.8683960       -0.2887880        3.4692460
H       -1.7654470       -0.6662800        1.7291650
N        1.0168130       -0.5122930        1.6776970
O       -0.9393550       -2.0403760        3.0312480
66
1a’-Morp-HCQ-vdW G= -1629.74598
C        4.1623230       -1.0457690        0.8718360
C        3.5481700        0.1717090        0.9291720
C        4.3991260        1.4155600        0.7044590
C        5.5512530        1.1752850       -0.2665670
C        6.2425300       -0.1255160        0.0062130
C        5.5725540       -1.1629770        0.5437410
H        3.7741580        2.2226850        0.3134510
H        3.5190780       -0.4546440       -2.1971570
H        4.7941900        1.7308950        1.6821430
H        6.2606510        2.0058890       -0.2153990
C       -0.7602520       -3.2629030       -1.5266380
C        0.4371530       -2.6216770       -1.6721670
C        0.5443710       -1.2046620       -1.4723750
C       -0.6175320       -0.4810910       -1.0769290
C       -1.8627970       -1.1599160       -0.9310410
C       -1.9484720       -2.5544630       -1.1572450
C        1.7392140       -0.5043130       -1.6792290
C       -0.5356500        0.9244400       -0.8717820
C        0.6774140        1.6182970       -1.1036590
C        1.8478930        0.9136210       -1.5914240
C        0.7330870        3.0183560       -0.8603030
H        1.6731970        3.5266390       -1.0552850
C       -0.3598000        3.7014140       -0.3938550
C       -1.6040310        3.0354070       -0.1773240
C       -1.6895680        1.6458870       -0.4332540
H       -0.8287800       -4.3345670       -1.6957830
H        1.3268410       -3.1699360       -1.9659770
H       -0.3011390        4.7694310       -0.2014020
O        2.9451650        1.4744520       -1.9152170
O        2.8676290       -1.1680220       -2.0461390
C        2.1934430        0.4593270        1.3178800
H        1.9610600        1.5233410        1.3499000
H        7.2779190       -0.2490080       -0.3008810
H        6.0507600       -2.1269370        0.6819000
H        5.1526540        1.1609690       -1.2914480
H        3.6375890       -1.9695720        1.0693980
C       -2.9346250        0.9653560       -0.2602900
C       -3.0259780       -0.4356780       -0.5260080
C       -4.0755580        1.6778020        0.1769400
C       -4.2572250       -1.1113890       -0.3539510
C       -3.9588010        3.0717870        0.4419610
H       -4.8382870        3.6137060        0.7791990
C       -4.3185140       -2.5108290       -0.6034100
H       -5.2675110       -3.0239110       -0.4751700
C       -5.3951320       -0.3656980        0.0781250
C       -5.3068080        0.9745920        0.3357500
C       -2.7669590        3.7255820        0.2709100
H       -2.6939840        4.7916920        0.4689750
C       -3.2001040       -3.2054420       -0.9903930
H       -3.2575240       -4.2757510       -1.1712830
H       -6.3401110       -0.8870980        0.2047300
C        1.3069700       -1.7471880        1.8708790
C        0.1299990        0.4080150        2.5096040
C       -0.0602580       -2.3952890        2.0611900
H        1.9774300       -1.9941930        2.7049200
H        1.7305590       -2.1142920        0.9333990
C       -1.1320050       -0.4299410        2.5961680
H        0.5008770        0.6102640        3.5208260
H       -0.0699310        1.3548160        1.9986800
H        0.0825710       -3.4271290        2.3864800
H       -0.6067200       -2.3963080        1.1094400
H       -1.8116290        0.0230110        3.3203490
H       -1.6341700       -0.4841100        1.6234850
N        1.2167830       -0.2859690        1.7765840
O       -0.8200650       -1.7336470        3.0509750
H       -6.1816440        1.5274650        0.6675650
66
1a’-Morp-HCQ-TS2 G= -1629.734666 ifreq=-1390.29
C        3.9056710       -0.9843760        1.2774230
C        3.0683980        0.1355400        1.3687150
C        3.7712370        1.4858260        1.2492810
C        4.7999710        1.4276510        0.1336780
C        5.6560760        0.2945130        0.2194070
C        5.2370580       -0.8790170        0.8357180
H        3.0458080        2.2829000        1.0676970
H        3.5322420       -1.1397650       -2.4148670
H        4.2688710        1.7057290        2.2084150
H        5.2830720        2.3741740       -0.1111860
C       -1.2171780       -3.0753470       -1.8696580
C        0.0737840       -2.6535100       -2.0330840
C        0.4460060       -1.3053740       -1.7348330
C       -0.5434800       -0.4050600       -1.2620480
C       -1.8811900       -0.8585350       -1.0732540
C       -2.2283070       -2.1974490       -1.3702650
C        1.7625210       -0.8290070       -1.9118890
C       -0.1999460        0.9479500       -0.9890710
C        1.1136610        1.4145640       -1.2373970
C        2.1117470        0.5128660       -1.7330880
C        1.4249720        2.7790610       -0.9708210
H        2.4279940        3.1273860       -1.2001370
C        0.4921910        3.6243150       -0.4321340
C       -0.8333260        3.1755630       -0.1495520
C       -1.1784180        1.8374510       -0.4522730
H       -1.4908940       -4.1001920       -2.1064820
H        0.8359000       -3.3303210       -2.4055050
H        0.7461260        4.6600390       -0.2221860
O        3.3460750        0.8814810       -2.0002620
O        2.7364340       -1.6921290       -2.3065140
C        1.6963930        0.1704920        1.6542100
H        1.2747900        1.1717130        1.7570980
H        6.6041820        0.2964550       -0.3149450
H        5.8624740       -1.7638780        0.8181260
H        4.1322110        1.1577100       -0.9344330
H        3.5460650       -1.9782370        1.5089830
C       -2.5101290        1.3757050       -0.2190390
C       -2.8659840        0.0319230       -0.5451480
C       -3.4752780        2.2491250        0.3331850
C       -4.1824510       -0.4281510       -0.3108660
C       -3.0974110        3.5862370        0.6463540
H       -3.8427800        4.2527010        1.0714720
C       -4.5072050       -1.7794350       -0.6220840
H       -5.5202360       -2.1278290       -0.4411410
C       -5.1373880        0.4738300        0.2452480
C       -4.7965170        1.7619620        0.5556720
C       -1.8239640        4.0327980        0.4097470
H       -1.5516420        5.0585240        0.6439480
C       -3.5632780       -2.6310370       -1.1352670
H       -3.8231680       -3.6610950       -1.3645890
H       -6.1483450        0.1164990        0.4215510
C        1.1131360       -2.2036660        1.7748800
C       -0.4289320       -0.3945700        2.6011140
C       -0.1429750       -3.0595800        1.6871230
H        1.7088610       -2.4936750        2.6521330
H        1.7036420       -2.3578230        0.8658920
C       -1.5510100       -1.4093110        2.4482470
H       -0.1673070       -0.3106750        3.6635340
H       -0.7531030        0.5858910        2.2368830
H        0.1277430       -4.1077630        1.8262840
H       -0.6071880       -2.9400330        0.6989200
H       -2.3285070       -1.1944230        3.1839080
H       -1.9900130       -1.3636000        1.4442650
N        0.7890910       -0.7818590        1.8603880
O       -1.0721030       -2.7178640        2.6962460
H       -5.5344160        2.4370330        0.9785070
66
1a’’-Morp-H2CQ-vdW G=-1629.768577 
C        3.9299420       -0.6967720        1.4300140
C        3.1331740        0.5295300        1.4017060
C        3.9416270        1.7870710        1.1125670
C        4.9944390        1.5555610        0.0564060
C        5.5807460        0.3477810       -0.0432930
C        5.1185130       -0.7666760        0.7834910
H        3.2815850        2.6132980        0.8320460
H        3.1698790       -2.4480270       -2.1910720
H        4.4648220        2.1019660        2.0325700
H        5.3243000        2.3896070       -0.5584290
C       -1.7876580       -3.4053100       -1.2162810
C       -0.4626560       -3.2223410       -1.5126440
C        0.1052160       -1.9170590       -1.5076910
C       -0.7052020       -0.8022630       -1.2017210
C       -2.0806150       -1.0004090       -0.8824570
C       -2.6285960       -2.3037280       -0.8845840
C        1.4841180       -1.6959020       -1.7877890
C       -0.1512740        0.5117040       -1.1921970
C        1.2058550        0.7120450       -1.5281110
C        2.0109200       -0.4265630       -1.8058940
C        1.7309660        2.0358270       -1.5409470
H        2.7647400        2.1929120       -1.8353630
C        0.9519810        3.1025270       -1.1803010
C       -0.4082310        2.9260660       -0.7939100
C       -0.9604640        1.6248220       -0.8230370
H       -2.2152600       -4.4041050       -1.2199080
H        0.1740960       -4.0666440       -1.7540480
H        1.3663280        4.1073310       -1.1859800
O        3.3353170       -0.3196660       -2.1497890
O        2.2697140       -2.7747590       -2.0350490
C        1.7982470        0.6807750        1.6215900
H        1.4142790        1.6979670        1.5290930
H        6.3866920        0.1774730       -0.7524040
H        5.7004510       -1.6821380        0.8082140
H        3.8301650        0.1922350       -1.4835230
H        3.5773480       -1.5732680        1.9584450
C       -2.3319740        1.4258110       -0.4766710
C       -2.8958430        0.1155650       -0.5214080
C       -3.1285670        2.5252450       -0.0843610
C       -4.2495830       -0.0835530       -0.1696550
C       -2.5433680        3.8251520       -0.0484560
H       -3.1607280        4.6662280        0.2546650
C       -4.7823180       -1.4060590       -0.1931150
H       -5.8245570       -1.5523080        0.0766590
C       -5.0337370        1.0420780        0.2171610
C       -4.4932690        2.2988810        0.2598620
C       -1.2333730        4.0180620       -0.3946030
H       -0.8013970        5.0149470       -0.3719450
C       -4.0010180       -2.4754380       -0.5366100
H       -4.4168220       -3.4792200       -0.5419270
H       -6.0748300        0.8837160        0.4848450
C        1.0611510       -1.6137240        2.1426820
C       -0.2782390        0.3500130        2.7571040
C       -0.2347150       -2.4104520        2.2006460
H        1.6224920       -1.7553930        3.0818100
H        1.6605180       -1.9911610        1.3081820
C       -1.4947700       -0.5594220        2.7814550
H        0.0901710        0.4839900        3.7873130
H       -0.5616360        1.3315080        2.3600500
H       -0.0230100       -3.4402750        2.4960410
H       -0.7135880       -2.4141630        1.2106860
H       -2.2152630       -0.1985780        3.5187380
H       -1.9745320       -0.5806800        1.7929400
N        0.7835720       -0.2040370        1.9108390
O       -1.1297590       -1.8755030        3.1589380
H       -5.1019720        3.1474110        0.5599350
64
1a’’-Morp-CQ-vdW G= -1628.558037
C        3.4851620       -1.3647450        0.7328120
C        3.1420250        0.0533250        0.8590690
C        4.2740560        0.9996380        0.4983100
C        5.6247330        0.4978490        0.9344050
C        5.8606460       -0.8191880        1.0260460
C        4.7756160       -1.7665040        0.7832580
H        4.3200960        1.1116780       -0.6020870
H        4.0804990        2.0013250        0.8922220
H        6.4188330        1.2232640        1.0884140
C        0.3667270       -3.0581210       -1.7146910
C        1.3513620       -2.1152520       -1.9187350
C        1.0841210       -0.7504150       -1.7090770
C       -0.1826030       -0.3218250       -1.2948760
C       -1.2090410       -1.2862950       -1.1157740
C       -0.9290990       -2.6635780       -1.3165840
C        2.1619260        0.2302750       -1.9562610
C       -0.4667820        1.0865630       -1.0339250
C        0.5184740        2.0702560       -1.1718380
C        1.8747860        1.7099380       -1.6394950
C        0.2384680        3.4169480       -0.8768870
H        1.0337960        4.1453730       -0.9976640
C       -1.0157610        3.7919450       -0.4470690
C       -2.0398590        2.8302190       -0.3065170
C       -1.7658620        1.4703200       -0.6069790
H        0.5739530       -4.1135340       -1.8657610
H        2.3495780       -2.3993660       -2.2365390
H       -1.2321690        4.8309910       -0.2165830
O        2.7601300        2.5279710       -1.8005950
O        3.2471360       -0.0740760       -2.4119840
C        1.9675630        0.6146000        1.2759330
H        1.9698010        1.7026400        1.3395820
H        6.8469310       -1.1986520        1.2749400
H        5.0098420       -2.8235030        0.6986130
H        2.7168250       -2.1178930        0.6178090
C       -2.7998970        0.4906390       -0.4557350
C       -2.5221820       -0.8832500       -0.7079160
C       -4.0834130        0.8782850       -0.0174750
C       -3.5304750       -1.8502030       -0.5141260
C       -4.3346700        2.2606990        0.2699780
H       -5.3272250        2.5472580        0.6060380
C       -3.2208140       -3.2344690       -0.7280760
H       -4.0051340       -3.9700180       -0.5731090
C       -4.8188960       -1.4341280       -0.0897840
C       -5.0874210       -0.1100760        0.1503130
C       -3.3551740        3.1953800        0.1355910
H       -3.5525600        4.2394600        0.3606940
C       -1.9742590       -3.6248500       -1.1081430
H       -1.7470300       -4.6755780       -1.2631110
H       -5.5906800       -2.1852140        0.0521380
C        0.6411470       -1.3383940        1.9455130
C        0.0577480        0.9602910        2.6359980
C       -0.7643890       -1.7280070        2.3886900
H        1.3763890       -1.6365860        2.7108830
H        0.8505210       -1.8889160        1.0242770
C       -1.3259000        0.4350120        2.9674820
H        0.6401110        1.0354050        3.5680540
H       -0.0246380        1.9609150        2.1959600
H       -0.7508840       -2.7523540        2.7668480
H       -1.4564990       -1.6769610        1.5361680
H       -1.7660860        1.0313350        3.7693560
H       -1.9816580        0.4841020        2.0847820
N        0.7509750        0.0927600        1.6724680
O       -1.2477100       -0.9013840        3.4296300
H       -6.0742660        0.1981120        0.4837890
64
1a’’-Morp-CQ-TS3 G= -1628.543403 ifreq=-1226.60
C        3.7035870       -1.1830400        0.8494670
C        3.3064450        0.1956110        0.9043420
C        4.3077760        1.1976800        0.4905560
C        5.6821770        0.7588180        0.3044650
C        6.0029270       -0.5596560        0.2800640
C        4.9847550       -1.5355210        0.5315320
H        3.9096820        1.5196250       -0.6573510
H        4.2056590        2.1746060        0.9682890
H        6.4385430        1.5177690        0.1274370
C       -0.0763240       -3.3562670       -1.3147420
C        1.0203900       -2.5570570       -1.5429060
C        0.9191010       -1.1525600       -1.4528370
C       -0.3060640       -0.5498170       -1.1338600
C       -1.4510800       -1.3706700       -0.9298490
C       -1.3339380       -2.7813190       -1.0086560
C        2.1181900       -0.3339410       -1.7080490
C       -0.4256960        0.8894030       -1.0116510
C        0.6959380        1.7173470       -1.1818400
C        1.9948120        1.1323470       -1.4939260
C        0.5632820        3.1188070       -1.0392200
H        1.4453540        3.7345090       -1.1831680
C       -0.6520590        3.6817080       -0.7274530
C       -1.8029300        2.8738930       -0.5501350
C       -1.6863810        1.4697850       -0.7032190
H        0.0063680       -4.4378480       -1.3741680
H        1.9878960       -2.9807440       -1.7935830
H       -0.7453620        4.7586910       -0.6175870
O        3.0286120        1.8496680       -1.6579500
O        3.1934010       -0.8319290       -2.0426500
C        2.0481800        0.7213680        1.2331540
H        2.0013400        1.8085430        1.1997240
H        7.0194430       -0.8833110        0.0840120
H        5.2435670       -2.5892080        0.4936360
H        2.9952460       -1.9738110        1.0532890
C       -2.8368400        0.6386680       -0.5130770
C       -2.7169160       -0.7789590       -0.6170830
C       -4.0801620        1.2173640       -0.1789950
C       -3.8412020       -1.5989530       -0.3818570
C       -4.1727200        2.6397170       -0.0445760
H       -5.1351550        3.0756860        0.2082390
C       -3.6947450       -3.0207030       -0.4657570
H       -4.5662240       -3.6429750       -0.2819050
C       -5.0855430       -0.9921430       -0.0606100
C       -5.2014410        0.3704460        0.0356490
C       -3.0783010        3.4338800       -0.2204280
H       -3.1571090        4.5120090       -0.1111480
C       -2.4926520       -3.5880810       -0.7671550
H       -2.3925680       -4.6680980       -0.8280570
H       -5.9475870       -1.6298430        0.1141930
C        0.8182190       -1.2201160        2.1089490
C        0.0579310        1.1421630        2.4583160
C       -0.5922040       -1.6159320        2.5354230
H        1.5290720       -1.4150960        2.9258900
H        1.0836800       -1.8376610        1.2473810
C       -1.3006760        0.5575810        2.7944750
H        0.5648470        1.4228510        3.3924340
H       -0.0668490        2.0381740        1.8400240
H       -0.5517960       -2.5857910        3.0348200
H       -1.2448410       -1.6999940        1.6552590
H       -1.8247980        1.2269370        3.4794820
H       -1.9076140        0.4305750        1.8869960
N        0.9034880        0.1877170        1.7170260
O       -1.1512430       -0.6907050        3.4453220
H       -6.1563740        0.8230100        0.2878560
64
2a’-Morp-HCQ-vdW G= -1628.594144 
C       -3.6261100        1.2759680        0.8954540
C       -3.3681160       -0.1106110        0.9143230
C       -4.4367840       -0.9913930        0.6456110
C       -5.7191790       -0.5154110        0.4064550
C       -5.9615590        0.8561010        0.4154720
C       -4.9106400        1.7430160        0.6522580
H       -3.5383570       -1.7918860       -1.9455850
H       -4.2494840       -2.0609400        0.6329500
H       -6.5247950       -1.2146790        0.2097350
C       -0.3627210        3.2010940       -1.3530770
C       -1.3338870        2.2642530       -1.5990090
C       -1.0523480        0.8760210       -1.5012400
C        0.2503670        0.4508380       -1.1550770
C        1.2720430        1.4248250       -0.9382740
C        0.9663450        2.8046130       -1.0215680
C       -2.1032490       -0.0936500       -1.7448130
C        0.5519050       -0.9370440       -1.0089880
C       -0.4728480       -1.9048870       -1.1918220
C       -1.7704190       -1.4597900       -1.4994940
C       -0.1565170       -3.2903370       -1.0215250
H       -0.9435710       -4.0232070       -1.1680660
C        1.1111650       -3.6825130       -0.6884340
C        2.1604190       -2.7307620       -0.5031250
C        1.8708400       -1.3560940       -0.6811110
H       -0.5887780        4.2620260       -1.4191150
H       -2.3457590        2.5535260       -1.8676160
H        1.3404730       -4.7376970       -0.5637700
O       -2.7845790       -2.3499030       -1.6626430
O       -3.2832150        0.2005820       -2.0955810
C       -2.1089780       -0.7821800        1.1782810
H       -2.1548250       -1.8649090        1.0790560
H       -6.9607160        1.2353780        0.2274320
H       -5.0898160        2.8129600        0.6395200
H       -2.8430720        2.0036430        1.0488670
C        2.9023850       -0.3835520       -0.4904700
C        2.6002490        1.0067220       -0.6119970
C        4.2072210       -0.7961130       -0.1336940
C        3.6064080        1.9711560       -0.3737100
C        4.4743740       -2.1870110        0.0270390
H        5.4792120       -2.4975330        0.2991870
C        3.2725740        3.3542630       -0.4633070
H        4.0501980        4.0903510       -0.2781350
C        4.9191020        1.5291680       -0.0380950
C        5.2090440        0.1965840        0.0762640
C        3.4839290       -3.1173560       -0.1489250
H        3.6982860       -4.1750560       -0.0189230
C        2.0011990        3.7549500       -0.7729670
H        1.7604610        4.8126770       -0.8379490
H        5.6906610        2.2746300        0.1347240
C       -0.7662120        1.0602640        2.0587120
C       -0.1040910       -1.4014180        2.2917260
C        0.6497800        1.3391560        2.5567780
H       -1.4997260        1.3297130        2.8282850
H       -0.9361990        1.6620550        1.1619820
C        1.2539090       -0.8663820        2.7112330
H       -0.6189750       -1.7953880        3.1746700
H        0.0097320       -2.1991610        1.5517740
H        0.6438940        2.2861360        3.0990610
H        1.3439700        1.4246960        1.7101890
H        1.7310100       -1.5983830        3.3654350
H        1.9017580       -0.6940620        1.8429760
N       -0.9866050       -0.3544200        1.7086480
O        1.1028630        0.3363800        3.4404970
H        6.2125020       -0.1253540        0.3413150
69
1a-Morp-CQCA-vdW  G=-1818.309944
C        3.2109720       -1.2134590        1.6793850
C        3.2401670        0.2933470        1.5666830
C        4.6201150        0.9120150        1.5013190
C        5.5310110        0.2804830        0.4446540
C        5.3927200       -1.2159260        0.4196180
C        4.3776130       -1.8727550        0.9864830
H        4.5406260        1.9922190        1.3406430
H        2.2825710       -1.6058200        1.2420560
H        5.0921140        0.7709390        2.4850640
H        6.5738850        0.5462050        0.6540240
C        1.4248750       -3.3397720       -1.0986320
C        2.3565930       -2.3920690       -1.4667470
C        2.0057310       -1.0330380       -1.5041340
C        0.7016050       -0.6164450       -1.2181430
C       -0.2748680       -1.5928030       -0.9004370
C        0.0974650       -2.9611260       -0.8097280
C        3.0286000       -0.0378620       -1.8850690
C        0.3123210        0.7899860       -1.2770890
C        1.2588100        1.7985020       -1.4883990
C        2.6883970        1.4505320       -1.6566710
C        0.8776950        3.1497830       -1.5493370
H        1.6470440        3.8972000       -1.7140490
C       -0.4479160        3.5016030       -1.4131240
C       -1.4276600        2.5124490       -1.1825710
C       -1.0510300        1.1469740       -1.1065960
H        1.6990860       -4.3889440       -1.0395990
H        3.3782370       -2.6658900       -1.7077380
H       -0.7528400        4.5422300       -1.4711910
O        3.5804030        2.2729680       -1.6671500
O        4.0944230       -0.3323240       -2.3829180
C        2.1673400        1.1062380        1.6300730
H        2.3488850        2.1714170        1.4753010
H        6.1672660       -1.7816270       -0.0949980
H        4.3503660       -2.9601870        0.9406230
H        5.3085480        0.6890630       -0.5482200
H        3.2045440       -1.5256490        2.7357560
C       -2.0440800        0.1480040       -0.8273050
C       -1.6400810       -1.2131950       -0.6918100
C       -3.3994130        0.5176910       -0.6481130
C       -2.5902690       -2.1966430       -0.3562990
C       -3.7485520        1.9096120       -0.7452870
H       -4.7801670        2.2010830       -0.6084590
C       -2.1823370       -3.5662750       -0.2245870
H       -2.9316070       -4.3048860        0.0450370
C       -3.9346780       -1.8145160       -0.1643550
C       -4.3448930       -0.5071400       -0.3188540
C       -2.8043230        2.8560430       -0.9966370
H       -3.0870910        3.9033180       -1.0526750
C       -0.8936690       -3.9344510       -0.4472330
H       -0.5907210       -4.9738760       -0.3632220
H       -4.6624310       -2.5758080        0.0952190
C       -5.8008730       -0.2141920       -0.1622840
O       -6.3869000        0.7499910       -0.6040580
O       -6.4466870       -1.1734540        0.5254640
H       -7.3862350       -0.9324870        0.5466080
C        0.5657160       -0.1250320        3.0040270
C        0.0394480        2.0398520        2.0961140
C       -0.9275200       -0.3557810        3.1696060
H        0.9799940        0.2778820        3.9448100
H        1.0411320       -1.0844690        2.8053040
C       -1.4317510        1.7459060        2.3344290
H        0.4328800        2.6014720        2.9619510
H        0.1443110        2.6671590        1.2049290
H       -1.1138740       -1.0119850        4.0225060
H       -1.3338650       -0.8269490        2.2587150
H       -1.9601250        2.6695200        2.5824580
H       -1.8851170        1.3094370        1.4353050
N        0.8173440        0.8084270        1.8999340
O       -1.6098030        0.8579710        3.4244910
69
1a-Morp-CQCA-TS1 G= -1818.275571 ifreq=-1474.20
C        4.5849590       -0.9200710        0.6325500
C        3.8606660        0.2662780        0.9861980
C        4.6454940        1.5703090        0.9299500
C        5.8659420        1.5231390        0.0065760
C        6.6862090        0.2935060        0.2724250
C        6.0620830       -0.8533860        0.5755920
H        3.9914830        2.3935230        0.6231210
H        4.2581080       -0.8817020       -0.6737340
H        4.9815920        1.7862220        1.9552940
H        6.4596730        2.4311960        0.1426200
C        0.4167190       -3.1850090       -1.7354090
C        1.5215620       -2.3676070       -1.7494010
C        1.4030200       -0.9804090       -1.4843890
C        0.1433640       -0.4412980       -1.1708480
C       -0.9994480       -1.2847540       -1.1438590
C       -0.8675070       -2.6657120       -1.4362310
C        2.5699550       -0.1285390       -1.5564010
C       -0.0037510        0.9692730       -0.8908130
C        1.0882900        1.8397190       -1.0091690
C        2.4169450        1.3432640       -1.4550790
C        0.9416170        3.2080300       -0.7083580
H        1.8082490        3.8519870       -0.8199830
C       -0.2696130        3.7027910       -0.2798780
C       -1.3979680        2.8555540       -0.1762710
C       -1.2735530        1.4830880       -0.5012930
H        0.5153680       -4.2442500       -1.9553290
H        2.5040530       -2.7622530       -1.9874250
H       -0.3791720        4.7546610       -0.0317160
O        3.3326450        2.1168260       -1.7337440
O        3.7259100       -0.6402940       -1.7730010
C        2.5184730        0.4164110        1.3343230
H        2.2086950        1.4529940        1.4588310
H        7.7678960        0.3303040        0.1791370
H        6.6146250       -1.7773740        0.7192370
H        5.5171430        1.5182560       -1.0352460
H        4.1814670       -1.8847240        0.9234750
C       -2.4235960        0.6270400       -0.4444800
C       -2.2787070       -0.7533560       -0.7837750
C       -3.6831160        1.1478440       -0.0567450
C       -3.3945910       -1.6123490       -0.7229700
C       -3.7666790        2.5354960        0.3005820
H       -4.7194640        2.9404700        0.6100060
C       -3.2417470       -2.9991050       -1.0428790
H       -4.1162560       -3.6415740       -0.9971170
C       -4.6450300       -1.0819720       -0.3325930
C       -4.8028820        0.2496220       -0.0155600
C       -2.6729330        3.3461130        0.2402020
H       -2.7615780        4.3953890        0.5075620
C       -2.0246570       -3.5052610       -1.3877270
H       -1.9105760       -4.5599900       -1.6208950
H       -5.5018260       -1.7458260       -0.2903930
C       -6.1761760        0.7196730        0.3318720
O       -6.5703900        1.8655610        0.3040760
O       -6.9957210       -0.2913330        0.6783590
H       -7.8711830        0.0921220        0.8445340
C        1.7839870       -1.8640530        1.8885490
C        0.4867410        0.1377540        2.5523570
C        0.4817400       -2.6394680        2.0386370
H        2.4208340       -2.0051810        2.7760170
H        2.3010990       -2.2553440        1.0111360
C       -0.7340890       -0.7606770        2.6190950
H        0.8879420        0.2755210        3.5675260
H        0.2064680        1.1161880        2.1479950
H        0.7010040       -3.6611810        2.3546470
H       -0.0418150       -2.6706200        1.0725930
H       -1.4352220       -0.3781450        3.3634600
H       -1.2366170       -0.7992230        1.6420850
N        1.5274100       -0.4403420        1.6883450
O       -0.3642210       -2.0683000        3.0174930
69
1a’-Morp-HCQCA-vdW G=-1818.307666 
C        4.7564720       -0.6886220        1.0282120
C        4.0324310        0.4683070        1.0196180
C        4.7758460        1.7770270        0.7825030
C        5.9795730        1.6133090       -0.1406060
C        6.7746110        0.3902280        0.2007580
C        6.1826030       -0.6862140        0.7530030
H        4.0958910        2.5126050        0.3454570
H        4.1861430       -0.2752250       -2.0849220
H        5.1058240        2.1554670        1.7618880
H        6.6090660        2.5061720       -0.0932970
C        0.1690130       -3.4571230       -1.4683220
C        1.3046040       -2.7085710       -1.5944140
C        1.2685140       -1.2823480       -1.4474860
C        0.0270040       -0.6607410       -1.1255990
C       -1.1522450       -1.4486560       -1.0011740
C       -1.0950680       -2.8536830       -1.1736590
C        2.3989350       -0.4793400       -1.6353300
C       -0.0376180        0.7500850       -0.9698960
C        1.1151940        1.5474100       -1.1795610
C        2.3673680        0.9442370       -1.5939630
C        1.0349130        2.9534820       -0.9835200
H        1.9326650        3.5390750       -1.1597770
C       -0.1335060        3.5439140       -0.5825950
C       -1.3178580        2.7692400       -0.3930890
C       -1.2739350        1.3715070       -0.6040890
H        0.2091980       -4.5357110       -1.5962830
H        2.2538880       -3.1787150       -1.8318110
H       -0.1846160        4.6175190       -0.4224960
O        3.4195850        1.5981880       -1.8901070
O        3.5996220       -1.0426020       -1.9322720
C        2.6425020        0.6417260        1.3467890
H        2.3118280        1.6797180        1.3275000
H        7.8272360        0.3517960       -0.0677680
H        6.7408120       -1.5971760        0.9412130
H        5.6232690        1.5302490       -1.1778160
H        4.3109970       -1.6501750        1.2398930
C       -2.4638940        0.5878220       -0.4567770
C       -2.3951470       -0.8252710       -0.6717470
C       -3.6907680        1.2090610       -0.0978470
C       -3.5536760       -1.6206420       -0.5213970
C       -3.6933950        2.6160090        0.1343540
H       -4.6165100        3.1022590        0.4153820
C       -3.4753690       -3.0279410       -0.7151500
H       -4.3771230       -3.6224870       -0.6014610
C       -4.7716360       -0.9869970       -0.1657220
C       -4.8566800        0.3704180        0.0356840
C       -2.5506970        3.3587680       -0.0089210
H       -2.5815860        4.4310880        0.1656150
C       -2.2810620       -3.6221520       -1.0302540
H       -2.2241750       -4.6983440       -1.1704080
H       -5.6603210       -1.5994820       -0.0571010
C       -6.1968700        0.9368380        0.3606760
O       -6.5289120        2.0997420        0.2687990
O       -7.0732280       -0.0015520        0.7738270
H       -7.9215710        0.4457960        0.9178730
C        1.9391560       -1.6164590        1.9515920
C        0.5412540        0.4418450        2.4528930
C        0.6311940       -2.3832590        2.1175860
H        2.5953090       -1.7683020        2.8189880
H        2.4325300       -1.9770720        1.0462280
C       -0.6401460       -0.5074350        2.5216500
H        0.8459060        0.7150970        3.4693980
H        0.2784700        1.3464460        1.8959490
H        0.8559170       -3.3821650        2.4951450
H        0.1291320       -2.4772970        1.1460620
H       -1.3919210       -0.0929560        3.1956950
H       -1.0886800       -0.6465350        1.5313370
N        1.7195300       -0.1743470        1.7947980
O       -0.2300660       -1.7570110        3.0448450
69
1a’-Morp-HCQCA-TS2 G= -1818.295689 ifreq=-1398.93
C       -4.4330210        0.2463450        1.5314010
C       -3.4158210       -0.7161930        1.4697650
C       -3.8894590       -2.1508520        1.2497530
C       -4.9814110       -2.1695970        0.1945200
C       -6.0068290       -1.2129280        0.4314190
C       -5.7525310       -0.0457040        1.1432550
H       -3.0542330       -2.7921010        0.9570510
H       -4.3676710        0.7896210       -2.1664740
H       -4.2828790       -2.5383410        2.2041500
H       -5.3138390       -3.1585060       -0.1227410
C       -0.0254230        3.5295810       -1.6968710
C       -1.2264810        2.8877990       -1.8252970
C       -1.3248160        1.4748630       -1.6347440
C       -0.1564890        0.7408160       -1.3024560
C        1.0865240        1.4179540       -1.1514950
C        1.1618940        2.8186770       -1.3429200
C       -2.5414180        0.7773440       -1.7846800
C       -0.2241870       -0.6677340       -1.1330150
C       -1.4473430       -1.3494210       -1.3498290
C       -2.6250140       -0.6160360       -1.7093650
C       -1.4918190       -2.7643850       -1.1911130
H       -2.4294300       -3.2719800       -1.3983230
C       -0.3885090       -3.4592620       -0.7782630
C        0.8499630       -2.7933170       -0.5302210
C        0.9371440       -1.3974750       -0.7335160
H        0.0400690        4.6032000       -1.8515140
H       -2.1240230        3.4380250       -2.0884930
H       -0.4333260       -4.5369250       -0.6453870
O       -3.7859280       -1.1877200       -1.9442460
O       -3.6802140        1.4706110       -2.0487030
C       -2.0427990       -0.5378250        1.6853300
H       -1.4523710       -1.4554340        1.6711300
H       -6.9721090       -1.3288760       -0.0577050
H       -6.5169510        0.7158730        1.2434280
H       -4.4384430       -1.6910280       -0.8723940
H       -4.2307270        1.2613960        1.8470720
C        2.1850350       -0.7225530       -0.5386810
C        2.2527330        0.6873550       -0.7667240
C        3.3351390       -1.4484240       -0.1262160
C        3.4700490        1.3767090       -0.5705520
C        3.2036350       -2.8504210        0.1021760
H        4.0668300       -3.4157420        0.4226320
C        3.5249730        2.7850370       -0.7747930
H        4.4697980        3.2982860       -0.6211300
C        4.6087380        0.6423380       -0.1539720
C        4.5633410       -0.7157480        0.0582750
C        2.0083080       -3.4900550       -0.0978300
H        1.9375020       -4.5612930        0.0715740
C        2.4070370        3.4804920       -1.1507020
H        2.4536430        4.5557370       -1.2998780
H        5.5424340        1.1746390       -0.0070140
C        5.8314040       -1.3960850        0.4488460
O        6.0628610       -2.5841770        0.3752530
O        6.7654960       -0.5355470        0.9020530
H        7.5634330       -1.0542330        1.0889840
C       -1.8572780        1.8840220        2.0004490
C        0.0105800        0.3051270        2.5832860
C       -0.7685870        2.9453140        1.9190490
H       -2.4285900        1.9976200        2.9327720
H       -2.5281840        2.0079760        1.1444460
C        0.9395790        1.5019400        2.4577710
H       -0.1673450        0.1016110        3.6468440
H        0.4668160       -0.5784450        2.1250330
H       -1.1976570        3.9183090        2.1649270
H       -0.3611340        2.9837580        0.8996250
H        1.7896580        1.3668240        3.1292970
H        1.3112550        1.6051170        1.4309550
N       -1.2970740        0.5365210        1.9370360
O        0.2722790        2.6897170        2.8405980
69
1a’’-Morp-H2CQCA-vdW G=-1818.330024 
C       -4.3978000       -0.2194320        1.5831840
C       -3.3229390       -1.2025000        1.4477630
C       -3.8067640       -2.6066570        1.1116440
C       -4.9383760       -2.5945540        0.1134020
C       -5.8111160       -1.5695050        0.1108950
C       -5.5980890       -0.4179070        0.9871980
H       -2.9776250       -3.2249550        0.7550130
H       -4.2908380        1.8376390       -1.9687010
H       -4.1855650       -3.0893820        2.0296150
H       -5.0828400       -3.4532510       -0.5379270
C        0.3134300        3.9590070       -1.1137390
C       -0.9365250        3.4636280       -1.3755400
C       -1.1611260        2.0595740       -1.4265000
C       -0.0851240        1.1704570       -1.2136480
C        1.2103010        1.6901630       -0.9310440
C        1.4156530        3.0890160       -0.8746380
C       -2.4536110        1.5147470       -1.6692940
C       -0.2892460       -0.2382530       -1.2596770
C       -1.5700700       -0.7546150       -1.5588470
C       -2.6467400        0.1557690       -1.7401370
C       -1.7547050       -2.1647900       -1.6342260
H       -2.7302430       -2.5583290       -1.9047550
C       -0.7211250       -3.0178990       -1.3617120
C        0.5686830       -2.5238600       -1.0105320
C        0.7898770       -1.1290290       -0.9839310
H        0.4790260        5.0318330       -1.0733770
H       -1.7740780        4.1315000       -1.5461630
H       -0.8706320       -4.0931750       -1.4110360
O       -3.9181120       -0.2656650       -2.0374280
O       -3.4934830        2.3717100       -1.8253620
C       -1.9830530       -1.0242610        1.6077290
H       -1.3633040       -1.9061720        1.4377610
H       -6.6706780       -1.5722140       -0.5543090
H       -6.3878720        0.3187550        1.0916360
H       -4.2366370       -0.9118780       -1.3797450
H       -4.2484480        0.6888550        2.1528040
C        2.0903700       -0.6169810       -0.6747560
C        2.2930720        0.7978550       -0.6627970
C        3.1575990       -1.5059300       -0.3791680
C        3.5620460        1.3251780       -0.3420580
C        2.8922390       -2.9093360       -0.3864260
H        3.6926190       -3.5980010       -0.1574610
C        3.7510560        2.7381180       -0.3040030
H        4.7355120        3.1253200       -0.0576090
C        4.6177740        0.4290470       -0.0443990
C        4.4426390       -0.9354320       -0.0640420
C        1.6486680       -3.3909960       -0.6952660
H        1.4742330       -4.4636270       -0.7039610
C        2.7138170        3.5897020       -0.5615780
H        2.8615600        4.6651520       -0.5228990
H        5.5920360        0.8385950        0.2000210
C        5.6325150       -1.7890200        0.2193960
O        5.7555790       -2.9640950       -0.0530910
O        6.6276990       -1.1082650        0.8216370
H        7.3701750       -1.7229590        0.9295970
C       -1.8145180        1.3512280        2.2468060
C       -0.0006130       -0.2412730        2.6876430
C       -0.7570200        2.4444660        2.3065660
H       -2.3423580        1.2969050        3.2140030
H       -2.5329240        1.6092920        1.4624780
C        0.9516900        0.9415910        2.7262320
H       -0.2738530       -0.5154760        3.7196760
H        0.4981720       -1.0989790        2.2219580
H       -1.2028370        3.3713710        2.6734770
H       -0.3459720        2.6193310        1.3013890
H        1.7744770        0.7357070        3.4143220
H        1.3624690        1.1327010        1.7249890
N       -1.2064530        0.0715940        1.9136270
O        0.2913650        2.1038650        3.1955970
67
1a’’-Morp-CQCA-vdW G= -1817.118242 
C        4.0036140        1.3429830       -0.8146910
C        3.6394000       -0.0695270       -0.9431710
C        4.7740250       -1.0323470       -0.6395810
C        6.1118840       -0.5403180       -1.1235760
C        6.3591890        0.7750210       -1.2092440
C        5.2956060        1.7309750       -0.9121630
H        4.8636750       -1.1573570        0.4568880
H        4.5535590       -2.0272490       -1.0363660
H        6.8906360       -1.2726880       -1.3175630
C        1.0067560        3.0411510        1.7607030
C        1.9869480        2.0856690        1.9204610
C        1.6968710        0.7264100        1.7077900
C        0.4111750        0.3155790        1.3368620
C       -0.6099720        1.2912690        1.2046870
C       -0.3064950        2.6643570        1.4062620
C        2.7732580       -0.2666860        1.9042320
C        0.0984880       -1.0844190        1.0708820
C        1.0797840       -2.0778030        1.1616410
C        2.4571240       -1.7375850        1.5833510
C        0.7813030       -3.4190530        0.8610330
H        1.5751120       -4.1541250        0.9449820
C       -0.4893200       -3.7767660        0.4705580
C       -1.5080260       -2.8034200        0.3805450
C       -1.2209590       -1.4495900        0.6882240
H        1.2308140        4.0927770        1.9131170
H        2.9993950        2.3553130        2.2041870
H       -0.7252430       -4.8097910        0.2327500
O        3.3374420       -2.5679530        1.7019840
O        3.8779980        0.0228330        2.3205770
C        2.4429150       -0.6128870       -1.3201200
H        2.4300380       -1.7000060       -1.3960940
H        7.3389610        1.1466310       -1.4930630
H        5.5449900        2.7843070       -0.8251000
H        3.2492170        2.1033160       -0.6611290
C       -2.2589200       -0.4627860        0.5891840
C       -1.9419530        0.9050940        0.8430480
C       -3.5697340       -0.8390660        0.2065170
C       -2.9350960        1.8929520        0.6951470
C       -3.8234120       -2.2192920       -0.1041820
H       -4.8183800       -2.5142360       -0.4056960
C       -2.6053420        3.2729730        0.9052040
H       -3.3876320        4.0163380        0.7826480
C       -4.2400940        1.5051060        0.3228640
C       -4.5659170        0.1852940        0.0962350
C       -2.8350250       -3.1506050       -0.0239480
H       -3.0451210       -4.1877200       -0.2692280
C       -1.3423650        3.6438100        1.2431840
H       -1.0936540        4.6895150        1.3978030
H       -5.0026680        2.2695440        0.2196090
C       -5.9872210       -0.1320030       -0.2344040
O       -6.5255860       -1.2103280       -0.1094230
O       -6.6630960        0.9416400       -0.6827740
H       -7.5811480        0.6648900       -0.8306600
C        1.1186520        1.3622860       -1.9234500
C        0.4762770       -0.9243680       -2.6052510
C       -0.2956980        1.7748520       -2.3147870
H        1.8308100        1.6558760       -2.7118660
H        1.3679620        1.9031910       -1.0064130
C       -0.9100990       -0.3761710       -2.8837660
H        1.0228730       -1.0037920       -3.5581980
H        0.3943390       -1.9258040       -2.1668820
H       -0.2803540        2.8010460       -2.6877340
H       -0.9580050        1.7299300       -1.4384550
H       -1.3883380       -0.9612220       -3.6719050
H       -1.5347490       -0.4203480       -1.9785630
N        1.2184640       -0.0723470       -1.6638430
O       -0.8282660        0.9615000       -3.3413460
67
1a’’-Morp-CQCA-TS3 G=-1817.104173 ifreq=-1190.89
C       -4.2968740        1.0168910        0.9110550
C       -3.8167410       -0.3350930        0.9592660
C       -4.7658690       -1.3968160        0.5704230
C       -6.1686340       -1.0413770        0.4175700
C       -6.5678590        0.2554660        0.3979730
C       -5.6040160        1.2910290        0.6226270
H       -4.3812740       -1.6954800       -0.5835840
H       -4.5943530       -2.3641480        1.0479060
H       -6.8821180       -1.8447750        0.2599870
C       -0.6783360        3.3919730       -1.3484930
C       -1.7361110        2.5346040       -1.5475010
C       -1.5587730        1.1386050       -1.4561720
C       -0.2957230        0.6028920       -1.1652650
C        0.8084140        1.4823910       -0.9917470
C        0.6141690        2.8856120       -1.0714800
C       -2.7191250        0.2580490       -1.6804910
C       -0.0932890       -0.8249010       -1.0402250
C       -1.1748160       -1.7102000       -1.1835430
C       -2.5100330       -1.1982940       -1.4711360
C       -0.9711710       -3.1028080       -1.0380890
H       -1.8244010       -3.7618940       -1.1614380
C        0.2761030       -3.5996490       -0.7477210
C        1.3864690       -2.7311320       -0.6001920
C        1.2045570       -1.3360880       -0.7581290
H       -0.8192600        4.4673130       -1.4087110
H       -2.7306700        2.9052670       -1.7755360
H        0.4294960       -4.6690450       -0.6324970
O       -3.5043600       -1.9724830       -1.6132570
O       -3.8271280        0.6983900       -1.9871970
C       -2.5225010       -0.7840770        1.2618880
H       -2.4116070       -1.8666210        1.2295500
H       -7.6062380        0.5173120        0.2257880
H       -5.9260710        2.3272320        0.5885630
H       -3.6330580        1.8495170        1.0969410
C        2.3224890       -0.4502410       -0.6012720
C        2.1106290        0.9588100       -0.7076850
C        3.6088990       -0.9671860       -0.3036960
C        3.1851050        1.8473980       -0.4997370
C        3.7568330       -2.3852830       -0.1503020
H        4.7321820       -2.7900350        0.0785130
C        2.9653730        3.2597700       -0.5824070
H        3.8077990        3.9255380       -0.4182900
C        4.4633480        1.3206830       -0.2083030
C        4.6872730       -0.0358410       -0.1228800
C        2.6891110       -3.2221590       -0.2905080
H        2.8218800       -4.2932930       -0.1649690
C        1.7294150        3.7589830       -0.8591260
H        1.5668840        4.8310920       -0.9212290
H        5.2881780        2.0087350       -0.0570850
C        6.0845480       -0.4919000        0.1335330
O        6.5323080       -1.5945030       -0.0969100
O        6.8590680        0.4814080        0.6504850
H        7.7536420        0.1180880        0.7439140
C       -1.3924320        1.2300940        2.1070700
C       -0.4830480       -1.0801320        2.4428740
C        0.0016670        1.7122710        2.4967690
H       -2.0927460        1.3829500        2.9418070
H       -1.7171650        1.8284950        1.2525170
C        0.8463770       -0.4142050        2.7417210
H       -0.9495160       -1.3840010        3.3905850
H       -0.3208540       -1.9711360        1.8261930
H       -0.0849290        2.6792280        2.9958750
H        0.6250410        1.8341490        1.5998220
H        1.4278700       -1.0478440        3.4141410
H        1.4206370       -0.2556360        1.8179810
N       -1.4014490       -0.1812690        1.7183490
O        0.6398890        0.8258200        3.3924800
67
2a’-Morp-HCQCA-vdW G=-1817.155903 
C       -4.1538150        1.2707820        0.9686410
C       -3.8871760       -0.1142350        0.9884590
C       -4.9554310       -1.0032360        0.7467930
C       -6.2453440       -0.5364570        0.5313850
C       -6.4954840        0.8335690        0.5375300
C       -5.4456490        1.7285120        0.7484970
H       -4.1291180       -1.8241580       -1.8679400
H       -4.7617370       -2.0716760        0.7361590
H       -7.0505240       -1.2415780        0.3551060
C       -0.9673220        3.1904560       -1.3953560
C       -1.9399010        2.2463290       -1.6071860
C       -1.6491480        0.8613950       -1.5078750
C       -0.3341430        0.4454500       -1.1941770
C        0.6875780        1.4244220       -1.0135670
C        0.3715910        2.8032540       -1.0987680
C       -2.7011420       -0.1138500       -1.7164080
C       -0.0186830       -0.9358100       -1.0426510
C       -1.0460760       -1.9093380       -1.1898300
C       -2.3517100       -1.4760740       -1.4725240
C       -0.7244900       -3.2932140       -1.0118380
H       -1.5136770       -4.0285190       -1.1315810
C        0.5501830       -3.6763000       -0.7038210
C        1.5998800       -2.7172680       -0.5561140
C        1.3118510       -1.3448880       -0.7439760
H       -1.2004680        4.2495870       -1.4624380
H       -2.9605170        2.5287640       -1.8490000
H        0.7888180       -4.7282090       -0.5703490
O       -3.3640230       -2.3738240       -1.5998440
O       -3.8920000        0.1712190       -2.0350540
C       -2.6198310       -0.7777720        1.2314290
H       -2.6614340       -1.8613310        1.1380970
H       -7.5004840        1.2058250        0.3675660
H       -5.6321040        2.7971560        0.7342880
H       -3.3728850        2.0042100        1.1044220
C        2.3526410       -0.3710210       -0.5926230
C        2.0259000        1.0149200       -0.7201080
C        3.6763800       -0.7801850       -0.2735010
C        3.0228030        1.9951800       -0.5165140
C        3.9305560       -2.1719080       -0.0904750
H        4.9305610       -2.4986710        0.1549150
C        2.6831410        3.3768560       -0.6069250
H        3.4631910        4.1159750       -0.4474500
C        4.3411760        1.5752810       -0.2167850
C        4.6761450        0.2451680       -0.1073460
C        2.9253570       -3.0949560       -0.2247100
H        3.1429390       -4.1496230       -0.0760500
C        1.4029720        3.7661220       -0.8858960
H        1.1507140        4.8207730       -0.9530730
H        5.1063900        2.3312650       -0.0762170
C        6.1028270       -0.0887750        0.1631910
O        6.6337240       -1.1663420       -0.0040300
O        6.8082380        0.9670390        0.6182750
H        7.7258600        0.6715220        0.7240550
C       -1.2620510        1.0786350        2.0557790
C       -0.5787420       -1.3784740        2.2878100
C        0.1672330        1.3686150        2.5081930
H       -1.9733310        1.3513270        2.8446120
H       -1.4629520        1.6706110        1.1589580
C        0.7886180       -0.8324080        2.6598710
H       -1.0632390       -1.7679250        3.1895260
H       -0.4844570       -2.1811040        1.5504910
H        0.1728860        2.3196050        3.0433230
H        0.8341390        1.4519120        1.6397410
H        1.2906620       -1.5564780        3.3040070
H        1.4077300       -0.6637200        1.7702330
N       -1.4863480       -0.3405920        1.7256960
O        0.6532270        0.3751520        3.3840390
24
PQ-rA G=-688.638873
C        0.2684120       -2.6450270       -3.6185140
C       -0.2013390       -1.8544270       -2.5865960
C       -1.5656250       -1.8476810       -2.2299910
C       -2.4741150       -2.6681380       -2.9438630
C       -1.9717120       -3.4657770       -3.9922710
C       -0.6281870       -3.4601620       -4.3293540
C       -1.9827150       -0.9740690       -1.1159910
C       -3.8913580       -2.6595660       -2.5715710
C       -4.3224540       -1.8307330       -1.5060590
C       -3.4019120       -0.9650540       -0.7435950
C       -5.6858510       -1.8209500       -1.1461490
H       -5.9783990       -1.1738470       -0.3255200
C       -6.6109400       -2.6034240       -1.8113680
C       -6.1886390       -3.4268620       -2.8683640
C       -4.8530620       -3.4486790       -3.2350680
H        1.3230090       -2.6368700       -3.8788090
H        0.4641000       -1.2133420       -2.0174190
H       -2.6419340       -4.1044010       -4.5574820
H       -0.2734240       -4.0865620       -5.1425490
H       -7.6571450       -2.5825950       -1.5197770
H       -6.9042460       -4.0470790       -3.4001150
H       -4.5543570       -4.0934790       -4.0545240
O       -3.8312100       -0.2478510        0.1923000
O       -1.1406400       -0.2652630       -0.5134100
36
CQ-rA G= -1070.865864
C        0.2435170       -2.6474960       -3.6721200
C       -0.1963610       -1.8713080       -2.6282870
C       -1.5601290       -1.8561170       -2.2422300
C       -2.4798370       -2.6587080       -2.9497820
C       -2.0300740       -3.4655950       -4.0336640
C       -0.6609360       -3.4651340       -4.4022380
C       -1.9750080       -1.0091190       -1.1207050
C       -3.8681690       -2.6638970       -2.5825980
C       -4.3231450       -1.8672210       -1.5106820
C       -3.4143220       -1.0140800       -0.7404800
C       -5.6991010       -1.8938630       -1.1711070
H       -6.0215130       -1.2711910       -0.3426120
C       -6.5917920       -2.6761680       -1.8614570
C       -6.1609930       -3.4884740       -2.9450980
C       -4.7888530       -3.4778080       -3.3022970
H        1.2932630       -2.6472140       -3.9552020
H        0.4890540       -1.2446260       -2.0665470
H       -7.6439300       -2.6848250       -1.5876000
O       -3.8293140       -0.3119620        0.2060810
O       -1.1510320       -0.3035020       -0.5009570
C       -4.3359840       -4.2887570       -4.3914250
C       -2.9561570       -4.2831910       -4.7567450
C       -2.5070090       -5.0840380       -5.8327150
C       -5.2524680       -5.0960380       -5.1049980
C       -0.2367450       -4.2832680       -5.4917790
C       -7.0623850       -4.3126160       -3.6830510
C       -6.6275520       -5.0872440       -4.7231110
H       -7.3257040       -5.7101980       -5.2763220
C       -3.4501270       -5.8870970       -6.5346910
C       -4.7743030       -5.8928890       -6.1837000
H        0.8153660       -4.2747830       -5.7656360
H       -3.0988310       -6.5006490       -7.3605030
H       -5.4835200       -6.5110750       -6.7283860
H       -8.1121290       -4.3129550       -3.4001310
C       -1.1233240       -5.0634210       -6.1818000
H       -0.7857990       -5.6817230       -7.0096370
39
CACA-rA G= -1259.42918 
C       -0.7954920        1.4313790       -3.3669670
C       -1.4386460        0.2504270       -3.0857440
C       -0.8217310       -0.7597460       -2.3094170
C        0.4845670       -0.5440360       -1.8192320
C        1.1571510        0.6756810       -2.1067870
C        0.5174050        1.6751180       -2.8858000
C       -1.5557050       -1.9979280       -2.0375970
C        1.1374420       -1.5432920       -1.0248680
C        0.4740640       -2.7539250       -0.7284720
C       -0.8814800       -3.0346420       -1.2079850
C        1.1364920       -3.7287640        0.0589430
H        0.6014570       -4.6488080        0.2712180
C        2.4053950       -3.5164330        0.5340670
C        3.0950860       -2.3070120        0.2481880
C        2.4580360       -1.3161010       -0.5384780
H       -1.2843970        2.1975100       -3.9632080
H       -2.4426010        0.0575400       -3.4504620
H        2.9038880       -4.2706220        1.1376920
O       -1.4579290       -4.1077050       -0.9339520
O       -2.7076690       -2.1818460       -2.4813300
C        3.1454340       -0.0916310       -0.8311600
C        2.4824800        0.9013740       -1.6163910
C        4.4662820        0.1248550       -0.3503310
C        3.1350740        2.1215240       -1.9068310
C        5.0734120       -0.8934330        0.4469860
H        6.0741710       -0.7409110        0.8244620
C        2.4696450        3.1125260       -2.6901670
H        2.9892420        4.0428490       -2.9029100
C        4.4429080        2.3291060       -1.4148020
C        5.1044560        1.3753490       -0.6709360
C        4.4084410       -2.0556770        0.7292950
H        4.8899910       -2.8164090        1.3388370
C        1.2069570        2.8942200       -3.1617480
H        0.7028920        3.6500490       -3.7583600
H        4.9396020        3.2658900       -1.6443540
C        6.4978600        1.6786520       -0.2508580
O        7.3311970        0.8853080        0.1377550
O        6.8047300        2.9919260       -0.3547350
H        7.7364250        3.0800150       -0.1022210
39
1a-A4-rK G= -789.539215
C       -0.3452030       -1.1020390        2.1685980
C        0.6856130       -1.2399380        1.0841060
C        0.6522860       -2.4715220        0.2246760
C       -0.7164660       -3.1596640        0.2022380
C       -1.2118960       -3.3578480        1.6104240
C       -1.0046830       -2.4125870        2.5265100
H        1.0030010       -2.2375060       -0.7851970
H       -1.1243790       -0.4056620        1.8175310
H        1.3832680       -3.1750850        0.6538320
N        2.0091580        0.7984590        1.5005530
C        3.3465220        1.2893890        1.5312180
C        3.5829840        2.6625180        1.3910980
C        4.4037930        0.3871590        1.6942220
C        4.8927230        3.1251520        1.3999880
H        2.7534640        3.3484030        1.2555740
C        5.7088000        0.8666930        1.7004840
H        4.2026450       -0.6676050        1.8523770
C        5.9555890        2.2320190        1.5517900
H        5.0845770        4.1856600        1.2800410
H        6.5319540        0.1744250        1.8386010
H        6.9752840        2.6015170        1.5607380
H       -0.6307270       -4.1127750       -0.3232490
C        0.9719150        1.6141780        2.0495220
C       -0.1392220        1.9204090        1.2617100
C        1.1076410        2.1125440        3.3483370
C       -1.1460090        2.7164670        1.7982370
H       -0.1978580        1.5517280        0.2417320
C        0.0887310        2.8982020        3.8747870
H        1.9876800        1.8665200        3.9344650
C       -1.0371160        3.1977260        3.1039780
H       -2.0100040        2.9688880        1.1933080
H        0.1730030        3.2769350        4.8873820
H       -1.8259540        3.8159250        3.5188020
C        1.7528500       -0.3771730        0.8754580
H        2.5249860       -0.6810980        0.1740540
H       -1.7324940       -4.2752260        1.8679280
H       -1.3522430       -2.5263280        3.5485380
H       -1.4297460       -2.5482080       -0.3663740
H        0.0904450       -0.6177620        3.0484590
47
1a-A6-rK G=-1018.52044  
C       -2.4202430       -1.6095930       -0.4771980
C       -1.4652300       -2.1175040        0.5664720
C       -1.8652400       -3.4098880        1.2171670
C       -2.0316670       -4.5175440        0.1648050
C       -2.8403450       -4.0329740       -1.0074320
C       -3.0325470       -2.7401920       -1.2730400
H       -1.1473260       -3.7027820        1.9871010
H       -1.9250000       -0.9109770       -1.1594090
H       -2.8362010       -3.2520130        1.7061220
N        0.2222040       -0.3404320        0.4293130
C        1.6059100       -0.2254600        0.2276490
C        2.2666120        0.9885910        0.4788870
C        2.3441660       -1.3479180       -0.1997150
C        3.6361060        1.0917800        0.3014960
H        1.7069040        1.8421470        0.8466220
C        3.7057680       -1.2478100       -0.3782780
H        1.8316530       -2.2777180       -0.4237630
C        4.3670500       -0.0280810       -0.1309820
H        4.1279010        2.0314980        0.5179810
H        4.2903300       -2.0917620       -0.7267910
H       -2.5201680       -5.3811350        0.6263030
C       -0.6202050        0.7642290        0.2191260
C       -0.4088510        1.6126200       -0.8883370
C       -1.6801690        1.0183690        1.1011600
C       -1.2540360        2.6764280       -1.1080110
H        0.3960230        1.3998810       -1.5843920
C       -2.5275010        2.0938030        0.8882310
H       -1.8212480        0.3804390        1.9678610
C       -2.3221560        2.9296920       -0.2231070
H       -1.1270110        3.3275470       -1.9655410
H       -3.3282160        2.2847580        1.5913900
C       -0.2790580       -1.5533290        0.9085270
H        0.3973790       -2.0710560        1.5817050
H       -3.2861610       -4.7824080       -1.6564050
H       -3.6409170       -2.4422890       -2.1227890
H       -1.0475500       -4.8646360       -0.1758030
H       -3.2189000       -1.0300480        0.0119980
O        5.6888910       -0.0323920       -0.3352680
O       -3.0847850        3.9869030       -0.5211340
C       -4.1933900        4.2941340        0.3212910
H       -3.8538390        4.5264600        1.3348530
H       -4.6631320        5.1703590       -0.1195690
H       -4.9036900        3.4624130        0.3405980
C        6.4212720        1.1716920       -0.1204290
H        6.3459830        1.4866880        0.9244350
H        7.4551200        0.9331710       -0.3594500
H        6.0607980        1.9644750       -0.7823790
30
1a-Morp-rK G=-558.791537
C        0.0678920       -0.8656780        0.3155360
C        0.6110200       -1.3689040        1.6178870
C        0.0176970       -2.6417430        2.1275420
C        0.1333130       -3.7658350        1.0816630
C       -0.3062240       -3.2834930       -0.2718160
C       -0.3652750       -1.9926790       -0.5973260
H        0.4628360       -2.9384080        3.0797390
H        0.8095450       -0.2549020       -0.2087370
H       -1.0513280       -2.4532890        2.3020050
H       -0.4860930       -4.6077730        1.4033770
C        1.6694980       -0.8065680        2.3491850
H        2.1279220       -1.4430520        3.1033090
H       -0.5884500       -4.0318130       -1.0074050
H       -0.7038930       -1.6874390       -1.5830040
H        1.1644330       -4.1378120        1.0358030
H       -0.7958100       -0.2088510        0.5107060
C        3.4925540        0.6824750        2.9405470
C        1.6762790        1.5522060        1.5331800
C        3.3113130        1.9006690        3.8445440
H        4.2461760        0.8998650        2.1761760
H        3.7986970       -0.1963150        3.5088080
C        1.5973110        2.7285690        2.5145050
H        2.3398880        1.7990270        0.6979530
H        0.6798270        1.3256090        1.1654570
H        4.2722770        2.1772470        4.2797610
H        2.6025660        1.6691240        4.6526640
H        1.2832310        3.6209670        1.9715900
H        0.8583610        2.5046180        3.2974600
N        2.2347710        0.3881740        2.2349170
O        2.8532940        2.9998930        3.0888620
25
HPQ-r G= -689.117983
C        0.2795320       -2.6459210       -3.6212030
C       -0.1831840       -1.8564380       -2.5823180
C       -1.5425700       -1.8614950       -2.2398120
C       -2.4656130       -2.6676560       -2.9428980
C       -1.9699920       -3.4602510       -3.9939780
C       -0.6238260       -3.4503410       -4.3274600
C       -1.9904750       -1.0092360       -1.1319050
C       -3.8909230       -2.6603670       -2.5688290
C       -4.3396300       -1.8402610       -1.4982030
C       -3.3921240       -1.0350570       -0.8027500
C       -5.7013380       -1.8204970       -1.1260410
H       -6.0087380       -1.1828140       -0.3042140
C       -6.6182070       -2.6018840       -1.8014200
C       -6.1868220       -3.4151940       -2.8596340
C       -4.8498200       -3.4409000       -3.2323810
H        1.3314800       -2.6421960       -3.8864230
H        0.4860350       -1.2201760       -2.0122320
H       -2.6376650       -4.0955540       -4.5636340
H       -0.2722320       -4.0731950       -5.1437420
H       -7.6645090       -2.5867810       -1.5155530
H       -6.9012990       -4.0319340       -3.3949750
H       -4.5571940       -4.0824610       -4.0548410
O       -3.7855500       -0.2603120        0.2010240
O       -1.2386510       -0.2695230       -0.4626520
H       -2.9814550        0.1943270        0.5247800
37
HCQ-r G= -1071.340471
C        0.2506420       -2.6524900       -3.6763510
C       -0.1818110       -1.8722650       -2.6282430
C       -1.5415020       -1.8674630       -2.2552220
C       -2.4716500       -2.6592040       -2.9501320
C       -2.0256760       -3.4666970       -4.0328690
C       -0.6570700       -3.4637650       -4.3998330
C       -1.9922950       -1.0364560       -1.1418660
C       -3.8663150       -2.6667600       -2.5803950
C       -4.3378050       -1.8733900       -1.5065630
C       -3.4030070       -1.0761790       -0.8071230
C       -5.7164320       -1.8923870       -1.1564220
H       -6.0535570       -1.2764590       -0.3296970
C       -6.5965000       -2.6761900       -1.8546810
C       -6.1571140       -3.4843440       -2.9386060
C       -4.7850270       -3.4750080       -3.2991460
H        1.2986250       -2.6547520       -3.9621460
H        0.5073750       -1.2479790       -2.0690900
H       -7.6488000       -2.6898090       -1.5863210
O       -3.7918730       -0.3140830        0.2080150
O       -1.2491510       -0.2978150       -0.4603380
C       -4.3308990       -4.2850070       -4.3874610
C       -2.9540680       -4.2795810       -4.7542690
C       -2.5075100       -5.0790910       -5.8286090
C       -5.2468600       -5.0883960       -5.1000450
C       -0.2319160       -4.2840840       -5.4936980
C       -7.0611270       -4.3066420       -3.6764940
C       -6.6237590       -5.0779150       -4.7154930
H       -7.3221150       -5.6994380       -5.2689330
C       -3.4485820       -5.8800110       -6.5308780
C       -4.7736960       -5.8848890       -6.1785640
H        0.8189760       -4.2763440       -5.7685150
H       -3.0993520       -6.4924710       -7.3573760
H       -5.4834780       -6.5009430       -6.7234400
H       -8.1099880       -4.3077390       -3.3941490
C       -1.1201200       -5.0590010       -6.1791930
H       -0.7855910       -5.6772360       -7.0075500
H       -2.9873480        0.1397520        0.5322490
40
HCQCA-r G= -1259.900761
C       -0.8000290        1.4357360       -3.3683010
C       -1.4509410        0.2566650       -3.0867250
C       -0.8218980       -0.7383280       -2.3114260
C        0.4790060       -0.5389850       -1.8189770
C        1.1533400        0.6776090       -2.1089290
C        0.5106430        1.6727100       -2.8880400
C       -1.5218170       -1.9849420       -2.0148910
C        1.1380460       -1.5416910       -1.0197360
C        0.4871030       -2.7611290       -0.7119200
C       -0.8209960       -2.9653800       -1.2085300
C        1.1428110       -3.7446800        0.0788440
H        0.6220550       -4.6697640        0.3009170
C        2.4084930       -3.5174040        0.5471560
C        3.0895320       -2.3047900        0.2539280
C        2.4538280       -1.3141700       -0.5352150
H       -1.2861690        2.2022480       -3.9646880
H       -2.4555260        0.0669580       -3.4504080
H        2.9126290       -4.2647240        1.1526450
O       -1.4715270       -4.0918030       -0.9471700
O       -2.6760990       -2.2619540       -2.4046350
C        3.1389350       -0.0904330       -0.8330850
C        2.4779190        0.9008120       -1.6192710
C        4.4558730        0.1254550       -0.3550030
C        3.1299250        2.1159750       -1.9117020
C        5.0632200       -0.8923470        0.4498190
H        6.0634850       -0.7354840        0.8273700
C        2.4625560        3.1079310       -2.6980850
H        2.9834610        4.0365060       -2.9126090
C        4.4390360        2.3244610       -1.4215490
C        5.0970420        1.3697170       -0.6777810
C        4.4037890       -2.0531130        0.7375740
H        4.8848030       -2.8099490        1.3505770
C        1.2023430        2.8942100       -3.1685650
H        0.6995420        3.6493390       -3.7655870
H        4.9384580        3.2595170       -1.6515720
C        6.5000930        1.6632440       -0.2613210
O        7.3308810        0.8498090        0.0811200
O        6.7920050        2.9763070       -0.3214100
H        7.7263470        3.0752090       -0.0799040
H       -2.3437430       -4.0128480       -1.3845350
38
A4-r G= -789.145005
C       -2.5751450        1.4477350        0.5829390
C       -1.6667100        2.0847800       -0.2897720
C       -2.1818710        3.3115830       -1.0226860
C       -3.0856830        4.1728050       -0.1377390
C       -4.1278930        3.3285670        0.5420410
C       -3.8395750        2.0427920        0.8822600
H       -1.3466760        3.9020750       -1.4127380
H       -2.3210230        0.5040040        1.0520010
H       -2.7673240        2.9727930       -1.8897790
N        0.2224290        0.4760900       -0.1649730
C        1.6226970        0.4838390        0.0297010
C        2.4066590       -0.6346560       -0.2918910
C        2.2468120        1.6382190        0.5208880
C        3.7855560       -0.5909950       -0.1181070
H        1.9341080       -1.5299050       -0.6822650
C        3.6308640        1.6741770        0.6774920
H        1.6408690        2.4953030        0.7970450
C        4.4091230        0.5619840        0.3633130
H        4.3788840       -1.4633970       -0.3740160
H        4.0978530        2.5756120        1.0620630
H       -3.5501310        4.9647070       -0.7329370
C       -0.4939470       -0.7508030       -0.1041290
C       -0.3093150       -1.6162060        0.9789360
C       -1.3974670       -1.0886180       -1.1158480
C       -1.0213400       -2.8109680        1.0440850
H        0.3883490       -1.3438920        1.7654330
C       -2.1157380       -2.2786740       -1.0364850
H       -1.5401870       -0.4076570       -1.9492860
C       -1.9310260       -3.1464750        0.0404120
H       -0.8725140       -3.4753770        1.8894620
H       -2.8182960       -2.5310040       -1.8245700
C       -0.3875270        1.6582380       -0.5799210
H        0.2560250        2.2978540       -1.1803270
H       -5.0781020        3.7740240        0.8210300
H       -4.5627140        1.4570650        1.4436890
H       -2.4783830        4.6752940        0.6322940
H        5.4858230        0.5901430        0.4928930
H       -2.4911170       -4.0739480        0.0977220
46
1a-A6-r G= -1018.111584 
C       -2.5883930        1.4186480        0.5719800
C       -1.6758210        2.0709980       -0.2811490
C       -2.1872090        3.3136620       -0.9912880
C       -3.0915210        4.1584860       -0.0913800
C       -4.1412890        3.3022590        0.5621890
C       -3.8558420        2.0098810        0.8755020
H       -1.3498660        3.9109650       -1.3664020
H       -2.3397860        0.4658340        1.0249290
H       -2.7711840        2.9952910       -1.8673040
N        0.2342970        0.4792090       -0.1902040
C        1.6453130        0.4768100       -0.0641070
C        2.4069900       -0.6314820       -0.4419520
C        2.3064540        1.6113210        0.4305090
C        3.7969250       -0.6182980       -0.3287160
H        1.9139300       -1.5166540       -0.8305510
C        3.6896960        1.6358950        0.5284890
H        1.7259520        2.4691600        0.7552200
C        4.4461780        0.5212030        0.1525090
H        4.3543290       -1.4969370       -0.6303020
H        4.2046840        2.5098910        0.9135610
H       -3.5487490        4.9664640       -0.6705770
C       -0.4734630       -0.7516370       -0.0921810
C       -0.2774860       -1.5902930        1.0127450
C       -1.3769740       -1.1311030       -1.0805690
C       -0.9731430       -2.7837950        1.1197290
H        0.4232280       -1.2955210        1.7884090
C       -2.0961670       -2.3227590       -0.9729790
H       -1.5366110       -0.4784950       -1.9336600
C       -1.8921800       -3.1557430        0.1292760
H       -0.8305240       -3.4407580        1.9713240
H       -2.7991410       -2.5858960       -1.7539280
C       -0.3898800        1.6569250       -0.5767490
H        0.2470610        2.3167090       -1.1622090
H       -5.0930010        3.7430180        0.8437670
H       -4.5837180        1.4119280        1.4180090
H       -2.4850460        4.6395130        0.6930500
O        5.7962660        0.6365150        0.2961240
O       -2.5347920       -4.3386100        0.3279540
C       -3.4764400       -4.7464870       -0.6481320
H       -2.9982370       -4.8813090       -1.6248200
H       -3.8741740       -5.6997030       -0.3031680
H       -4.2916850       -4.0196770       -0.7366210
C        6.5914810       -0.4753150       -0.0715260
H        6.4697540       -0.7135230       -1.1343100
H        7.6234560       -0.1847220        0.1198370
H        6.3416670       -1.3556870        0.5315320
29
1a-Morp-r G= -558.392200
C       -0.1828830       -0.9496620        1.0470690
C        0.8533410       -1.6011060        1.7587920
C        0.8263640       -3.1186920        1.7388860
C        0.4596710       -3.6490410        0.3494210
C       -0.7815410       -2.9728200       -0.1665400
C       -1.0503880       -1.6828480        0.1877580
H        1.7856940       -3.5288830        2.0668580
H       -0.3540810        0.1110440        1.2061880
H        0.0606950       -3.4607050        2.4499900
H        0.3247860       -4.7343480        0.3838530
C        1.7887760       -0.9431210        2.5201590
H        2.4450250       -1.5200870        3.1739570
H       -1.4268530       -3.5001220       -0.8625650
H       -1.9221210       -1.1804040       -0.2231760
H        1.2901540       -3.4584510       -0.3494510
C        2.7980510        0.9286480        3.6486090
C        2.2911830        1.1234810        1.3078870
C        2.6434290        2.4377250        3.7710540
H        3.8579520        0.6822140        3.4597580
H        2.4903250        0.4523130        4.5836220
C        2.1436310        2.6242230        1.4951880
H        3.3340500        0.8931580        1.0293590
H        1.6370200        0.7751190        0.5077600
H        3.3226150        2.8334990        4.5291530
H        1.6073820        2.6778320        4.0544310
H        2.4596230        3.1572090        0.5959980
H        1.0918090        2.8691650        1.7095910
N        1.9514130        0.4419180        2.5633790
O        2.9675400        3.0859540        2.5533990
15
Morp G = -287.647312
C        7.1775710        0.9268880        1.1525300
C        6.6251650       -1.2500070        0.3103430
C        7.8248370        1.2500170       -0.1858570
H        7.9532980        0.5297620        1.8304600
H        6.7661840        1.8396160        1.5936690
C        7.2851740       -0.8767720       -1.0086410
H        7.3749410       -1.7492690        0.9487890
H        5.8045110       -1.9500240        0.1275210
H        8.6786760        1.9191990       -0.0585210
H        7.0852200        1.7288780       -0.8458250
H        7.7481100       -1.7480630       -1.4772610
H        6.5305590       -0.4570010       -1.6914660
N        6.0984850       -0.0322760        0.9238920
O        8.3212460        0.0721630       -0.8039770
H        5.6298340       -0.2512270        1.7972150
24
A4 G = -518.403060
N        0.2067890       -0.5099420       -0.4539540
C        1.2624960       -0.2321200        0.4166010
C        1.2249730        0.8303320        1.3321640
C        2.4269900       -1.0113180        0.3316560
C        2.3217150        1.0837800        2.1522830
H        0.3498070        1.4683890        1.3861780
C        3.5221960       -0.7370950        1.1438020
H        2.4626950       -1.8364780       -0.3746130
C        3.4764170        0.3065080        2.0687540
H        2.2734960        1.9107550        2.8543040
H        4.4129420       -1.3521090        1.0591510
H        4.3271930        0.5129200        2.7091230
C       -1.1491620       -0.2233470       -0.2840670
C       -1.9601620       -0.1078040       -1.4238380
C       -1.7411770       -0.1031030        0.9823130
C       -3.3256000        0.1258670       -1.2995030
H       -1.5082710       -0.1989250       -2.4079420
C       -3.1063990        0.1484830        1.0932440
H       -1.1392810       -0.2277910        1.8756990
C       -3.9099350        0.2662710       -0.0404050
H       -3.9333630        0.2096590       -2.1952940
H       -3.5461530        0.2380450        2.0819990
H       -4.9730160        0.4591030        0.0553760
H        0.4549930       -0.9767600       -1.3140310
32
A6 G = -747.367221
N         -0.01266        1.57433        0.16143
C         -1.22637        0.86470        0.13687
C         -1.44612       -0.21813        1.00524
C         -2.26886        1.26716       -0.69649
C         -2.66270       -0.87955        1.01525
H         -0.65573       -0.52998        1.68122
C         -3.50961        0.62211       -0.67306
H         -2.11773        2.10035       -1.37769
C         -3.70641       -0.46369        0.17793
H         -2.83474       -1.71750        1.68307
H         -4.29594        0.97214       -1.33104
C          1.25927        0.97281        0.08490
C          1.45577       -0.37438       -0.21887
C          2.39024        1.77433        0.31705
C          2.74301       -0.91951       -0.27629
H          0.60531       -1.01574       -0.42343
C          3.66752        1.24551        0.23864
H          2.25507        2.82369        0.56473
C          3.85540       -0.11150       -0.05110
H          2.85173       -1.97176       -0.51101
H          4.53955        1.86733        0.41371
O         -4.86663       -1.17572        0.27033
O          5.15022       -0.54394       -0.08831
C         -5.94162       -0.77932       -0.55945
H         -6.76166       -1.46151       -0.33947
H         -6.25214        0.24862       -0.33923
H         -5.67320       -0.85997       -1.61915
C          5.37062       -1.90796       -0.39029
H          4.98287       -2.16040       -1.38410
H          6.45023       -2.05149       -0.37441
H          4.90435       -2.55893        0.35843
H         -0.05893        2.49664       -0.24983
18
1a G = -347.782434
C         -0.09786        1.32623        0.16036
C          0.60194        0.00952       -0.21396
C         -0.15127       -1.17838        0.41007
C         -1.57005       -1.26369       -0.15516
C         -2.24782        0.08161       -0.17092
C         -1.59254        1.23397       -0.01005
H          0.38791       -2.11290        0.22463
H          0.29492        2.14238       -0.45627
H         -0.19825       -1.03611        1.49806
H         -2.16430       -1.96713        0.43849
C          2.02040        0.02646        0.28450
H          2.13186        0.14282        1.38488
H         -3.32569        0.09673       -0.31725
H         -2.14504        2.17100       -0.00816
H         -1.54396       -1.67370       -1.17399
H          0.13688        1.59121        1.20248
O          3.00255       -0.08311       -0.41472
H          0.62843       -0.10380       -1.30417
3
H2O G = -76.42156
O        2.0424620        0.0172320        0.2552490
H        2.3985830        0.8945580        0.4298380
H        2.8077550       -0.5557680        0.1412210
54
Morp-CQCA H-bond G = -1546.953461
C       -3.6981770        3.4662590        0.0842340
C       -4.7893190        2.6287890        0.1808350
C       -4.6188430        1.2353410        0.1617150
C       -3.3434370        0.6673780        0.0486270
C       -2.2180920        1.5240300       -0.0512690
C       -2.3988250        2.9341050       -0.0335910
C       -5.8157720        0.3726260        0.2628060
C       -3.1425510       -0.7805910        0.0202640
C       -4.2216730       -1.6697570        0.1099160
C       -5.6053150       -1.1610170        0.2368510
C       -4.0198700       -3.0588960        0.0798320
H       -4.8862630       -3.7079450        0.1514890
C       -2.7464890       -3.5721650       -0.0393480
C       -1.6359270       -2.7095130       -0.1298640
C       -1.8270940       -1.3032850       -0.0962780
H       -3.8282550        4.5442000        0.0972810
H       -5.7959270        3.0234560        0.2713860
H       -2.5839970       -4.6455050       -0.0651730
O       -6.5743770       -1.8841900        0.3203610
O       -6.9429220        0.8067600        0.3630230
C       -0.6911520       -0.4299380       -0.1891920
C       -0.8970240        0.9807240       -0.1675290
C        0.6160770       -0.9641350       -0.2931070
C        0.2058350        1.8494600       -0.2746970
C        0.7705150       -2.3943860       -0.3379880
H        1.7660790       -2.8057110       -0.4274640
C       -0.0027500        3.2694080       -0.2568030
H        0.8634570        3.9195990       -0.3385900
C        1.5014650        1.3030580       -0.3935430
C        1.7191240       -0.0576740       -0.3899980
C       -0.3052710       -3.2212450       -0.2601910
H       -0.1687660       -4.2981180       -0.2975900
C       -1.2515860        3.7905890       -0.1399390
H       -1.4061800        4.8652940       -0.1259680
H        2.3506360        1.9729290       -0.4793870
C        3.1457930       -0.5286630       -0.4460870
O        3.5224780       -1.6050330       -0.0063260
O        3.9659840        0.3513060       -0.9868770
H        4.9513180       -0.0058600       -0.9427030
C        6.6731400       -1.3467480        0.2657280
C        7.3089420        0.7587050       -0.7565860
C        6.3913070       -0.5861640        1.5515010
H        7.7093040       -1.7129630        0.2760980
H        5.9838390       -2.1888330        0.1766690
C        7.0045440        1.4448000        0.5677880
H        8.3728140        0.4845260       -0.7881100
H        7.0934120        1.4346110       -1.5890470
H        6.6046530       -1.2096740        2.4215890
H        5.3323050       -0.2870970        1.5800830
H        7.6651860        2.3010950        0.7168080
H        5.9601940        1.7944640        0.5753130
N        6.4534560       -0.4357530       -0.8737470
O        7.2204970        0.5621920        1.6549940
H        6.6632880       -0.9230530       -1.7423760
63
A4-CQCA-H-bond G = -1777.699844
C       -5.0969210        3.2947280       -1.0119950
C       -6.1550190        2.4433180       -0.7735320
C       -5.9240040        1.1232060       -0.3552870
C       -4.6210170        0.6445920       -0.1685060
C       -3.5294630        1.5160590       -0.4117070
C       -3.7711820        2.8510430       -0.8369120
C       -7.0868130        0.2417460       -0.1134530
C       -4.3563140       -0.7282350        0.2591710
C       -5.3992040       -1.6309050        0.5052100
C       -6.8091670       -1.2133850        0.3369990
C       -5.1359990       -2.9480590        0.9138290
H       -5.9762140       -3.6109760        1.0917540
C       -3.8366140       -3.3756020        1.0808050
C       -2.7613680       -2.4959770        0.8450590
C       -3.0150600       -1.1609430        0.4351080
H       -5.2735730        4.3154620       -1.3373380
H       -7.1813520        2.7702650       -0.9040000
H       -3.6260960       -4.3933730        1.3952380
O       -7.7489520       -1.9527290        0.5340670
O       -8.2354720        0.6025410       -0.2514770
C       -1.9144270       -0.2702870        0.1962130
C       -2.1818150        1.0644260       -0.2285120
C       -0.5825170       -0.7109880        0.3876800
C       -1.1129390        1.9452580       -0.4824930
C       -0.3628840       -2.0747850        0.7912910
H        0.6519340       -2.4197130        0.9296640
C       -1.3824640        3.2873800       -0.9140250
H       -0.5411670        3.9480620       -1.1021310
C        0.2097990        1.4897060       -0.3017810
C        0.4827980        0.2099750        0.1317990
C       -1.4041940       -2.9209030        1.0072900
H       -1.2182070       -3.9472860        1.3098780
C       -2.6576130        3.7228040       -1.0835020
H       -2.8593280        4.7386620       -1.4095710
H        1.0319840        2.1695740       -0.4986180
C        1.9200090       -0.1481820        0.3564820
O        2.3056340       -1.0302160        1.1062550
O        2.7600610        0.6172510       -0.3311910
H        3.6972370        0.3424890       -0.0907140
N        5.2097700       -0.3205590        0.4226160
C        5.6150440       -1.1994770       -0.6306110
C        6.7925300       -1.0231190       -1.3589750
C        4.7570920       -2.2621430       -0.9421600
C        7.0996220       -1.9043750       -2.3969250
H        7.4723090       -0.2137190       -1.1176050
C        5.0786090       -3.1376890       -1.9730820
H        3.8426540       -2.3891880       -0.3679060
C        6.2504650       -2.9619400       -2.7115030
H        8.0187850       -1.7598160       -2.9561440
H        4.4068250       -3.9588800       -2.2026140
H        6.4976540       -3.6428960       -3.5189380
C        6.0654660        0.7289980        0.8715040
C        6.3100780        1.8218810        0.0344090
C        6.6084160        0.7018740        2.1565200
C        7.1096560        2.8706800        0.4789660
H        5.8676110        1.8436410       -0.9579710
C        7.3919980        1.7656120        2.6035810
H        6.4165230       -0.1502760        2.8026870
C        7.6511690        2.8482360        1.7656820
H        7.2986920        3.7143980       -0.1770090
H        7.8055590        1.7406030        3.6066810
H        8.2664970        3.6717290        2.1125800
H        4.8086080       -0.8467950        1.1967070
71
A6-CQCA H-bond G = -2006.665963
C        5.7895020       -3.0603450       -1.8794470
C        6.8687020       -2.3251680       -1.4365020
C        6.6717040       -1.1698490       -0.6635990
C        5.3818860       -0.7418330       -0.3242320
C        4.2687730       -1.4945800       -0.7763760
C        4.4761180       -2.6627270       -1.5598270
C        7.8561150       -0.4088500       -0.2102840
C        5.1522410        0.4621250        0.4728250
C        6.2174690        1.2446130        0.9376640
C        7.6154260        0.8690060        0.6300740
C        5.9882890        2.4002280        1.7013370
H        6.8448160        2.9745470        2.0383040
C        4.7009280        2.7844120        2.0080690
C        3.6040320        2.0215390        1.5604290
C        3.8232020        0.8493470        0.7905260
H        5.9398990       -3.9530940       -2.4789330
H        7.8858540       -2.6187460       -1.6742280
H        4.5166610        3.6777050        2.5972930
O        8.5731690        1.5112690        1.0029360
O        8.9949970       -0.7361030       -0.4646270
C        2.7005690        0.0774050        0.3370170
C        2.9338140       -1.0909940       -0.4463030
C        1.3810050        0.4679270        0.6711930
C        1.8429790       -1.8502070       -0.9113160
C        1.1967330        1.6687430        1.4428940
H        0.1915070        1.9762170        1.6935070
C        2.0779150       -3.0239810       -1.7033050
H        1.2202310       -3.5937510       -2.0489010
C        0.5329580       -1.4422500       -0.5833670
C        0.2923860       -0.3288400        0.1928310
C        2.2587610        2.4049670        1.8636490
H        2.0990170        3.3087780        2.4444210
C        3.3408460       -3.4149140       -2.0141260
H        3.5161360       -4.3036030       -2.6129220
H       -0.3062440       -2.0276800       -0.9437660
C       -1.1358320       -0.0247870        0.5359090
O       -1.4870750        0.6315580        1.5040110
O       -2.0015660       -0.5667560       -0.3084860
H       -2.9401710       -0.3451480        0.0158600
N       -4.3814240        0.1861640        0.6643000
C       -4.7342340        1.3624920       -0.0811470
C       -5.8278270        1.3977850       -0.9513420
C       -3.9161470        2.4859110        0.0290670
C       -6.0895770        2.5417580       -1.6948210
H       -6.4797810        0.5361560       -1.0473120
C       -4.1783990        3.6383220       -0.7118700
H       -3.0604880        2.4567680        0.6990570
C       -5.2703470        3.6682320       -1.5823180
H       -6.9373410        2.5802480       -2.3709670
H       -3.5245190        4.4945830       -0.5987340
C       -5.3701700       -0.8455350        0.8102240
C       -5.4548600       -1.8507920       -0.1461700
C       -6.2506090       -0.8564580        1.8968510
C       -6.4100470       -2.8635630       -0.0380390
H       -4.7700620       -1.8425270       -0.9899720
C       -7.1913860       -1.8669040        2.0263910
H       -6.1954050       -0.0666540        2.6410540
C       -7.2790710       -2.8735750        1.0559950
H       -6.4552880       -3.6320080       -0.7998360
H       -7.8754450       -1.8939880        2.8679240
O       -5.6138630        4.7398030       -2.3518300
O       -8.2365780       -3.8145610        1.2640360
C       -4.8008430        5.8951890       -2.2645580
H       -5.2357170        6.6226910       -2.9484270
H       -4.8025620        6.3033950       -1.2473990
H       -3.7708830        5.6770540       -2.5691300
C       -8.3635430       -4.8505730        0.3054980
H       -7.4426000       -5.4402820        0.2394770
H       -9.1774560       -5.4841810        0.6541790
H       -8.6119200       -4.4447430       -0.6813910
H       -3.9877110        0.4537890        1.5654430





