Supporting Information
Theory Predicts Triplet Ground State CarbeneContaining the N-Heterocyclic Carbenic Unit
Ming-Der Su* and Chung-Ching Chuang
Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan
Email:
In the present work, we used B3LYP,1 B3PW91,2 CCSD,3 CCSD(T),3 QCISD,4 and QCISD(T)4 methods as well as the 6-31G(d),5 6-311G(d),5 6-311++G(d,p),5 6-311++G(df,pd),5 6311++G(2df,2pd),5 and 6311++G(3df,3pd)5 basis sets to calculate the singlet-triplet energy splitting Est(= Etriplet Esinglet) for vinylidene containing the unsaturated NHC group (i.e., NHCHCHNH)C=C:).
The spin-unrestricted formalism was used for the open-shell (triplet) species. The computed expectation values of the spin-squared operator <S2> were in the range of 2.0012.023 for the triplet species considered here. They were therefore very close to the correct value of 2.0 for pure triplets, so that their geometries and energetics are reliable for this study.
Frequency calculations were performed on all structures to confirm that the vinylideneshad no imaginary frequencies. The relative energies at 0 K were thus corrected for vibrational zero-point energies (ZPE, not scaled). Thermodynamic corrections to 298 K, ZPE corrections, heat capacity corrections, and entropy corrections (S) obtained were applied at the same theoretical method. Thus, the relative free energy (G) at 298 K was also calculated at the same level of theory.
Single-point energies were also calculated at CCSD(T)/6-311++G(d,p)//CCSD/6-311G(d), CCSD(T)/6-311++G(d,p)//QCISD/6-31G(d), CCSD(T)/6-311++G(d,p)//B3LYP/6-311G++(d,p), QCISD(T)/6-311++G(df,pd)//QCISD/6-31G(d), CCSD(T)/6-311++G(2df,2pd)//B3LYP/6-311G++(d,p), and CCSD(T)/6-311++G(3df,3pd)//B3LYP/6-311G++(df,pd), to improve the treatment of electron correlation.
All these computations were carried out using the Gaussian 10 program.6The computational data are collected in Table 1, Scheme 2, and Scheme 3.
References
(1)(a) Becke, A. D. Phys. Rev. A. 1988, 38, 3098. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. (c) Lee, C.; Yang, W.; Parr, R. G., Phys. Rev. B, 1988, 37, 785.
(2)Perdew, J. P.; Wang, Y. Phys. Rev. B, 1992, 45, 13244.
(3) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys.1987, 87, 5968.
(4)T. J. Lee; G. Scuseria; Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S.F. Langnoff (Ed.), Kluwer Academic Press, Dordrecht, The Netherlands, 1995.
(5) Dunning, T. H., Jr.; Hay, P. J. In Modern TheoreticalChemistry, Schaefer, H. F., III, Ed.; Plenum: New York, 1976; p1-28.
(6) Frisch, M. J.; Trucks, G. W.; Schlegel,H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.;Mennucci, B.; Petersson, G. A.;Nakatsuji,H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, Gomperts, J.; R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J.; Dapprich, J.; S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; D. Fox, J., Gaussian, Inc., Wallingford CT, 2010.
B3LYP/6-311++G(d,p)
00(singlet)：Total 160 basis functions and 42 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -2.227586 -0.000075 0.084836
6 -0.880566 -0.000038 -0.036035
7 -0.033696 -1.124282 -0.117615
6 1.296234 -0.668266 0.055026
1 2.119927 -1.361783 0.053953
6 1.296082 0.668330 0.054984
1 2.119693 1.362002 0.054046
7 -0.033805 1.124260 -0.117489
1 -0.335974 -1.994415 0.292692
1 -0.336123 1.994645 0.292172
------
Sum of electronic and zero-point Energies= -264.137164
Sum of electronic and thermal Energies= -264.131837
Sum of electronic and thermal Enthalpies= -264.130893
Sum of electronic and thermal Free Energies= -264.165365
B3LYP/6-311++G(d,p)
01(singlet)：Total 232 basis functions and 58 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.001397 -2.064380 -0.045232
6 -0.000087 -0.702715 -0.146234
7 1.119705 0.133569 -0.173390
6 2.440934 -0.360418 0.161316
1 2.703371 -1.186975 -0.504147
1 2.491044 -0.716095 1.198647
1 3.167176 0.440123 0.019533
6 0.670579 1.454050 0.014215
1 1.365921 2.276304 0.032516
6 -0.672037 1.453886 0.011541
1 -1.367566 2.276070 0.025928
7 -1.120272 0.132892 -0.176128
6 -2.440323 -0.361728 0.162907
1 -2.707651 -1.184730 -0.504947
1 -2.484490 -0.722218 1.198894
1 -3.166621 0.440119 0.029118
------
Sum of electronic and zero-point Energies= -342.721626
Sum of electronic and thermal Energies= -342.713061
Sum of electronic and thermal Enthalpies= -342.712117
Sum of electronic and thermal Free Energies= -342.754621
B3LYP/6-311++G(d,p)
02(singlet)：Total 254 basis functions and 64 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.521816 2.100944 -0.078518
6 -0.418203 0.742552 -0.003964
7 -1.462595 -0.183635 0.036022
6 -2.854436 0.200445 -0.041809
1 -2.946432 1.032644 -0.749590
1 -3.248583 0.523727 0.926927
1 -3.442712 -0.644478 -0.401276
6 -0.925340 -1.465701 0.058057
1 -1.555946 -2.336335 0.123865
6 0.418316 -1.380885 -0.009943
1 1.161440 -2.156144 -0.042447
7 0.765384 -0.019474 0.016315
6 2.032575 0.547900 0.131519
1 1.989052 1.582586 0.461391
6 3.193088 -0.069942 -0.103732
1 4.120998 0.451870 0.083436
1 3.257559 -1.083986 -0.478328
------
Sum of electronic and zero-point Energies= -380.812933
Sum of electronic and thermal Energies= -380.803788
Sum of electronic and thermal Enthalpies= -380.802844
Sum of electronic and thermal Free Energies= -380.847046
B3LYP/6-311++G(d,p)
03(singlet)：Total 340 basis functions and 82 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.626158 -1.940996 -0.134998
6 -0.771083 -0.583957 -0.233506
7 0.235429 0.390482 -0.353623
6 1.587404 -0.045905 0.042370
6 1.752781 -0.004506 1.574506
1 1.637201 1.017372 1.944246
1 1.002899 -0.634027 2.058256
1 2.744622 -0.361955 1.864196
6 1.675803 -1.478734 -0.473561
1 1.663470 -1.543434 -1.560187
1 2.519971 -2.034287 -0.058500
1 0.771740 -2.139662 -0.068676
6 2.639537 0.838035 -0.644383
1 3.644549 0.472146 -0.421069
1 2.498796 0.838770 -1.727372
1 2.578559 1.869229 -0.285739
6 -0.352393 1.649662 -0.116669
1 0.216010 2.562634 -0.164457
6 -1.682913 1.477705 -0.015787
1 -2.470215 2.209801 0.057156
7 -1.977888 0.115477 -0.174315
6 -3.219556 -0.528804 0.200728
1 -3.203896 -0.868631 1.244304
1 -4.042925 0.172898 0.062159
1 -3.384092 -1.397564 -0.440951
------
Sum of electronic and zero-point Energies= -460.621679
Sum of electronic and thermal Energies= -460.609935
Sum of electronic and thermal Enthalpies= -460.608991
Sum of electronic and thermal Free Energies= -460.658121
B3LYP/6-311++G(d,p)
04(singlet)：Total 304 basis functions and 74 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.000434 2.181244 -0.051537
6 0.000168 0.820253 -0.141744
7 -1.125317 -0.012551 -0.156274
6 -2.428091 0.531234 0.224794
1 -2.539483 1.477476 -0.314561
1 -2.432939 0.771884 1.297469
6 -3.584042 -0.396819 -0.127041
1 -4.530156 0.097604 0.105017
1 -3.579282 -0.645254 -1.191023
1 -3.553492 -1.325673 0.447910
6 -0.671852 -1.323548 0.098060
1 -1.352417 -2.156295 0.131476
6 0.670996 -1.323478 0.100470
1 1.351588 -2.155998 0.137678
7 1.125345 -0.012441 -0.150857
6 2.428921 0.530730 0.226610
1 2.538688 1.478201 -0.310873
1 2.437607 0.768950 1.299841
6 3.584004 -0.396769 -0.130085
1 4.530557 0.094678 0.106329
1 3.551077 -1.329047 0.439029
1 3.580031 -0.638658 -1.195544
------
Sum of electronic and zero-point Energies= -421.316319
Sum of electronic and thermal Energies= -421.305312
Sum of electronic and thermal Enthalpies= -421.304368
Sum of electronic and thermal Free Energies= -421.353338
B3LYP/6-311++G(d,p)
05(singlet)：Total 376 basis functions and 90 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.016017 2.019498 0.590996
6 0.007310 0.701932 0.212418
7 1.113398 -0.121455 -0.001147
6 2.490970 0.338994 0.200603
6 3.157071 0.731193 -1.124381
1 2.564953 1.484867 -1.647618
1 4.155231 1.141162 -0.947309
1 3.258373 -0.140855 -1.778313
6 3.308385 -0.691149 0.985813
1 2.821268 -0.934426 1.932178
1 3.446059 -1.616762 0.419950
1 4.301248 -0.288683 1.200216
1 2.391258 1.236545 0.822476
6 0.663446 -1.388014 -0.390157
1 1.341424 -2.182652 -0.647109
6 -0.684746 -1.385562 -0.357133
1 -1.376629 -2.189376 -0.537862
7 -1.112405 -0.089273 -0.049952
6 -2.491335 0.401586 0.049477
6 -3.200467 -0.153303 1.290463
1 -2.638016 0.081946 2.196473
1 -4.200661 0.277965 1.384531
1 -3.307364 -1.240644 1.225274
6 -3.263301 0.123538 -1.244832
1 -2.745250 0.554893 -2.103598
1 -3.382827 -0.949979 -1.417271
1 -4.262413 0.562367 -1.186420
1 -2.393703 1.486456 0.162488
------
Sum of electronic and zero-point Energies= -499.913315
Sum of electronic and thermal Energies= -499.900220
Sum of electronic and thermal Enthalpies= -499.899276
Sum of electronic and thermal Free Energies= -499.953487
B3LYP/6-311++G(d,p)
06(singlet)：Total 448 basis functions and 106 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.006918 2.230714 -0.129193
6 -0.002549 0.866495 -0.148800
7 -1.124804 0.031001 -0.111596
6 -2.429627 0.588804 0.237517
1 -2.521534 1.531828 -0.312482
1 -2.457963 0.840036 1.308021
6 -3.594579 -0.327101 -0.132122
1 -3.512482 -0.601034 -1.189825
1 -3.536143 -1.258609 0.442708
6 -4.953491 0.333634 0.130812
1 -5.022543 1.259371 -0.452109
1 -5.015808 0.630530 1.184308
6 -6.135582 -0.576301 -0.214206
1 -7.088867 -0.077602 -0.020737
1 -6.119182 -0.863560 -1.270032
1 -6.115339 -1.495428 0.379738
6 -0.666400 -1.263806 0.207987
1 -1.345191 -2.094365 0.292576
6 0.676486 -1.259993 0.200884
1 1.360568 -2.086762 0.278362
7 1.124594 0.037331 -0.122885
6 2.429942 0.603867 0.209034
1 2.527470 1.525970 -0.374655
1 2.454399 0.893921 1.269943
6 3.593573 -0.328807 -0.120159
1 3.511961 -0.648434 -1.165118
1 3.534132 -1.233812 0.495260
6 4.953600 0.341239 0.112771
1 5.022818 1.241838 -0.508219
1 5.017876 0.681388 1.153001
6 6.133920 -0.584035 -0.195220
1 7.088201 -0.079982 -0.021531
1 6.111525 -1.478546 0.435093
1 6.117318 -0.913317 -1.238756
------
Sum of electronic and zero-point Energies= -578.500103
Sum of electronic and thermal Energies= -578.483464
Sum of electronic and thermal Enthalpies= -578.482520
Sum of electronic and thermal Free Energies= -578.546405
B3LYP/6-311++G(d,p)
07(singlet)：Total 448 basis functions and 106 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.000716 1.831639 -0.352520
6 -0.000335 0.462716 -0.378553
7 -1.130092 -0.383462 -0.388653
6 -2.452109 0.106104 0.071564
6 -2.458830 0.244961 1.606555
1 -2.271070 -0.721999 2.081031
1 -1.687027 0.946612 1.930632
1 -3.427224 0.615114 1.953968
6 -2.680729 1.465113 -0.591996
1 -2.748835 1.373929 -1.677869
1 -3.588483 1.936915 -0.208148
1 -1.841050 2.158352 -0.368024
6 -3.538755 -0.880306 -0.383219
1 -4.522856 -0.473688 -0.139856
1 -3.490422 -1.042837 -1.462647
1 -3.452182 -1.845629 0.121441
6 -0.670200 -1.703688 -0.217630
1 -1.347394 -2.539331 -0.225972
6 0.670117 -1.703641 -0.217636
1 1.347509 -2.539120 -0.226316
7 1.129597 -0.383166 -0.387377
6 2.452140 0.106211 0.071540
6 2.680865 1.464922 -0.592654
1 2.747700 1.373330 -1.678587
1 1.842037 2.158755 -0.367968
1 3.589493 1.936091 -0.210064
6 2.460450 0.245534 1.606507
1 2.271709 -0.721068 2.081328
1 3.429717 0.614284 1.952974
1 1.690016 0.948379 1.931270
6 3.537984 -0.880822 -0.383862
1 4.522498 -0.473906 -0.142733
1 3.452245 -1.845505 0.122168
1 3.487791 -1.044733 -1.462995
------
Sum of electronic and zero-point Energies= -578.512666
Sum of electronic and thermal Energies= -578.496908
Sum of electronic and thermal Enthalpies= -578.495963
Sum of electronic and thermal Free Energies= -578.553962
B3LYP/6-311++G(d,p)
08(singlet)：Total 696 basis functions and 170 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.001151 -0.004835 -1.551960
6 0.000329 0.003369 -0.181294
7 1.114645 -0.040085 0.661831
6 2.477579 -0.039222 0.219285
6 3.197686 1.167150 0.223204
6 2.545952 2.459548 0.649011
1 1.619751 2.632749 0.095291
1 2.286871 2.452888 1.712300
1 3.214234 3.303839 0.471951
6 4.529853 1.141521 -0.190110
1 5.095544 2.068540 -0.190731
6 5.146888 -0.038052 -0.615340
6 6.581158 -0.027506 -1.086874
1 6.659450 0.408241 -2.088594
1 7.214332 0.567638 -0.423395
1 6.993111 -1.037622 -1.132850
6 4.397878 -1.215101 -0.616067
1 4.861776 -2.140380 -0.943541
6 3.062950 -1.241991 -0.203305
6 2.274638 -2.527349 -0.219974
1 1.835230 -2.739257 0.758709
1 1.451442 -2.469080 -0.938930
1 2.913293 -3.367520 -0.497699
6 0.670399 -0.022119 1.998025
1 1.372476 -0.047605 2.813309
6 -0.671164 0.018366 1.997564
1 -1.373759 0.041690 2.812440
7 -1.114565 0.041397 0.661218
6 -2.477324 0.040072 0.218254
6 -3.196975 -1.166511 0.222309
6 -2.544639 -2.458829 0.647420
1 -1.617604 -2.630481 0.094690
1 -2.286953 -2.453197 1.711055
1 -3.211960 -3.303490 0.468541
6 -4.529459 -1.141281 -0.190050
1 -5.094784 -2.068521 -0.190309
6 -5.147177 0.038029 -0.614898
6 -6.581843 0.027087 -1.085252
1 -6.660867 -0.408447 -2.087007
1 -7.214220 -0.568413 -0.421336
1 -6.994179 1.037085 -1.130663
6 -4.398424 1.215291 -0.616260
1 -4.862798 2.140408 -0.943560
6 -3.063315 1.242651 -0.204172
6 -2.275680 2.528413 -0.221098
1 -1.834985 2.739848 0.757110
1 -1.453509 2.471282 -0.941305
1 -2.915208 3.368422 -0.497333
------
Sum of electronic and zero-point Energies= -961.980593
Sum of electronic and thermal Energies= -961.956885
Sum of electronic and thermal Enthalpies= -961.955941
Sum of electronic and thermal Free Energies= -962.037454
B3LYP/6-311++G(d,p)
09(singlet)：Total 912 basis functions and 218 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.002663 0.023158 -1.641220
6 0.000597 0.016835 -0.270150
7 1.115125 -0.011521 0.572408
6 2.477338 -0.002056 0.118188
6 3.128241 1.235085 -0.062924
6 2.429022 2.566360 0.184073
6 2.274788 3.366119 -1.123490
1 1.725316 4.293886 -0.937457
1 3.248449 3.634650 -1.544229
1 1.726434 2.789513 -1.871666
6 3.144294 3.396652 1.266035
1 3.222692 2.844381 2.206456
1 4.156006 3.675417 0.957509
1 2.591817 4.320506 1.461090
1 1.425098 2.349318 0.552707
6 4.456259 1.216500 -0.498406
1 4.982212 2.152789 -0.647100
6 5.112788 0.017423 -0.748816
1 6.143148 0.025007 -1.087528
6 4.450506 -1.191155 -0.570237
1 4.972057 -2.119652 -0.773845
6 3.122255 -1.229237 -0.136624
6 2.418784 -2.569423 0.036904
6 3.108603 -3.439831 1.103976
1 3.159752 -2.925021 2.067246
1 2.555781 -4.372885 1.247649
1 4.129565 -3.701416 0.810987
6 2.299549 -3.318651 -1.303662
1 1.772671 -2.712736 -2.044053
1 3.283130 -3.575685 -1.708366
1 1.742466 -4.250462 -1.167656
1 1.405018 -2.367540 0.386294
6 0.670885 -0.021306 1.908861
1 1.373465 -0.038702 2.723863
6 -0.671483 0.000027 1.908559
1 -1.374621 0.003130 2.723245
7 -1.114617 0.029691 0.571803
6 -2.476429 0.006002 0.116841
6 -3.116607 -1.236833 -0.064023
6 -2.406359 -2.562681 0.181160
6 -2.254221 -3.363852 -1.125712
1 -1.714181 -2.785054 -1.878214
1 -1.697410 -4.287520 -0.941077
1 -3.228293 -3.639856 -1.540528
6 -3.109764 -3.395963 1.268675
1 -3.186658 -2.842455 2.208493
1 -4.121302 -3.682054 0.966277
1 -2.549949 -4.315675 1.462392
1 -1.401779 -2.338774 0.543682
6 -4.445270 -1.229592 -0.498032
1 -4.963387 -2.170302 -0.646240
6 -5.112014 -0.036307 -0.748914
1 -6.142456 -0.052826 -1.087064
6 -4.459805 1.177909 -0.571681
1 -4.989431 2.101808 -0.775301
6 -3.131995 1.227489 -0.137885
6 -2.440944 2.573584 0.039242
6 -3.135847 3.431422 1.113261
1 -3.180255 2.910220 2.073419
1 -2.590845 4.368381 1.261440
1 -4.159768 3.685777 0.824165
6 -2.333435 3.331229 -1.297554
1 -1.802685 2.734897 -2.042950
1 -3.320678 3.580892 -1.697973
1 -1.785233 4.267764 -1.158059
1 -1.424084 2.379648 0.384235
------
Sum of electronic and zero-point Energies= -1197.736099
Sum of electronic and thermal Energies= -1197.703857
Sum of electronic and thermal Enthalpies= -1197.702913
Sum of electronic and thermal Free Energies= -1197.803193
B3LYP/6-311++G(d,p)
10(singlet)：Total 480 basis functions and 122 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.000061 -1.542841 0.000193
6 0.000060 -0.172230 0.000325
7 1.119848 0.678699 0.000259
6 2.429489 0.200073 0.001144
6 2.632352 -1.183120 0.002534
1 1.763601 -1.866114 0.005183
6 3.918753 -1.712185 0.001095
1 4.052658 -2.787604 0.001695
6 5.022818 -0.862909 -0.000913
1 6.026607 -1.270498 -0.001880
6 4.822368 0.519033 -0.001480
1 5.674512 1.189363 -0.002874
6 3.541106 1.056940 -0.000730
1 3.413795 2.131903 -0.002043
6 0.670718 2.008466 0.000153
1 1.351681 2.839092 0.001172
6 -0.670547 2.008409 -0.000249
1 -1.351533 2.839015 -0.000367
7 -1.119803 0.678642 -0.000236
6 -2.429519 0.200069 -0.000777
6 -2.632452 -1.183122 -0.001945
1 -1.763758 -1.866037 -0.003865
6 -3.918898 -1.712090 -0.001261
1 -4.052860 -2.787498 -0.001984
6 -5.022914 -0.862836 0.000084
1 -6.026699 -1.270427 0.000415
6 -4.822355 0.519062 0.001049
1 -5.674420 1.189428 0.002304
6 -3.541070 1.056961 0.000778
1 -3.413722 2.131916 0.002101
------
Sum of electronic and zero-point Energies= -726.202377
Sum of electronic and thermal Energies= -726.188133
Sum of electronic and thermal Enthalpies= -726.187189
Sum of electronic and thermal Free Energies= -726.244689
B3LYP/6-311++G(d,p)
11(singlet)：Total 624 basis functions and 154 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.009569 2.682707 -0.573523
6 -0.002470 1.345347 -0.282373
7 -1.081389 0.568124 0.153836
6 -2.389796 1.162051 0.447566
6 -3.500379 0.158167 0.159081
6 -4.314011 -0.382763 1.156678
1 -4.175492 -0.092959 2.190983
6 -5.319399 -1.298147 0.837694
1 -5.941796 -1.707425 1.625712
6 -5.524972 -1.681153 -0.484117
1 -6.307645 -2.389267 -0.732036
6 -4.720812 -1.142410 -1.489934
1 -4.878161 -1.428768 -2.523847
6 -3.719776 -0.232232 -1.168790
1 -3.095785 0.183954 -1.952878
6 -2.421441 1.796880 1.843492
1 -1.619887 2.533539 1.928020
1 -3.372024 2.308197 2.014101
1 -2.278231 1.050553 2.629089
1 -2.477917 1.977044 -0.287087
6 -0.638839 -0.737967 0.375037
1 -1.290551 -1.498787 0.766633
6 0.653095 -0.816325 -0.009278
1 1.312826 -1.664969 -0.046596
7 1.082683 0.465581 -0.359939
6 2.389381 0.898047 -0.866333
6 2.418707 0.933921 -2.399809
1 2.266048 -0.059256 -2.829631
1 1.622847 1.585491 -2.766368
1 3.373080 1.328199 -2.757470
6 3.501713 0.087970 -0.210757
6 4.266623 -0.851890 -0.904786
1 4.090648 -1.027535 -1.958933
6 5.270014 -1.573885 -0.255174
1 5.854080 -2.299354 -0.810505
6 5.522802 -1.361773 1.096718
1 6.304242 -1.919736 1.600182
6 4.767925 -0.420852 1.798793
1 4.962275 -0.242986 2.850604
6 3.768344 0.295411 1.149049
1 3.182578 1.025265 1.698331
1 2.476977 1.936238 -0.510986
------
Sum of electronic and zero-point Energies= -883.366063
Sum of electronic and thermal Energies= -883.346055
Sum of electronic and thermal Enthalpies= -883.345110
Sum of electronic and thermal Free Energies= -883.418374
B3LYP/6-311++G(d,p)
12(singlet)：Total 796 basis functions and 190 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.006959 -1.179033 -0.892013
6 -0.001549 0.163533 -0.611681
7 1.127645 0.991281 -0.428668
6 2.450545 0.407032 -0.152336
6 2.540475 -0.120890 1.300990
1 1.733009 -0.839006 1.472316
1 2.390988 0.713715 1.995476
6 3.912900 -0.781403 1.537487
1 3.964206 -1.149286 2.567885
6 4.085681 -1.958871 0.557225
1 3.304166 -2.707206 0.726920
1 5.048433 -2.454032 0.728382
6 4.012720 -1.438306 -0.891211
1 4.126331 -2.271080 -1.592175
6 5.129160 -0.399477 -1.126609
1 6.111428 -0.861788 -0.976173
1 5.098825 -0.041398 -2.161922
6 4.945186 0.777724 -0.148963
1 5.729922 1.522673 -0.318179
6 5.026987 0.256999 1.300035
1 6.009498 -0.194041 1.480463
1 4.923614 1.088985 2.006536
6 3.570702 1.443680 -0.382216
1 3.457471 2.288090 0.305863
1 3.499915 1.838063 -1.401573
6 2.657380 -0.753798 -1.135853
1 1.827470 -1.488652 -1.013340
1 2.585413 -0.382711 -2.162878
6 0.673912 2.229638 0.064801
1 1.353941 3.039056 0.262994
6 -0.667468 2.230902 0.071221
1 -1.344396 3.041543 0.275386
7 -1.127049 0.993395 -0.416498
6 -2.450692 0.410513 -0.144431
6 -2.542816 -0.130114 1.304226
1 -2.396029 0.698820 2.006040
1 -1.734958 -0.848845 1.470754
6 -3.915344 -0.794541 1.531928
1 -3.967970 -1.171905 2.558810
6 -5.029790 0.245236 1.302253
1 -6.012211 -0.209016 1.474913
1 -4.929721 1.069939 2.017617
6 -4.944990 0.780124 -0.141434
1 -5.729866 1.526074 -0.305311
6 -5.126555 -0.388087 -1.130328
1 -6.109010 -0.851788 -0.985757
1 -5.094254 -0.020353 -2.162163
6 -4.010435 -1.429288 -0.902704
1 -4.122645 -2.255398 -1.611719
6 -4.085522 -1.963032 0.540746
1 -5.048365 -2.460077 0.705805
1 -3.304212 -2.712777 0.705110
6 -2.655597 -0.741265 -1.138084
1 -1.824481 -1.477363 -1.019449
1 -2.580772 -0.361873 -2.161808
6 -3.570296 1.449174 -0.366429
1 -3.457399 2.287174 0.329621
1 -3.498340 1.853042 -1.382008
------
Sum of electronic and zero-point Energies= -1042.931936
Sum of electronic and thermal Energies= -1042.912335
Sum of electronic and thermal Enthalpies= -1042.911390
Sum of electronic and thermal Free Energies= -1042.979122
B3LYP/6-311++G(d,p)
13(singlet)：Total 304 basis functions and 74 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.000792 -2.641613 -0.026037
6 0.000159 -1.286927 -0.174939
7 1.121218 -0.456591 -0.217222
6 2.415295 -0.978328 0.186302
1 2.433589 -1.255020 1.249419
1 3.188589 -0.236110 -0.008438
1 2.641620 -1.868358 -0.406572
6 0.673462 0.876519 -0.001359
6 1.645566 2.006040 0.019864
1 2.341850 1.935940 0.862328
1 2.241937 2.037939 -0.899566
1 1.119436 2.956829 0.109657
6 -0.675148 0.876067 -0.002695
6 -1.646770 2.005734 0.015237
1 -1.120473 2.956221 0.106222
1 -2.239828 2.037573 -0.906168
1 -2.345681 1.936598 0.855324
7 -1.121775 -0.457300 -0.219110
6 -2.413510 -0.980406 0.190345
1 -3.188438 -0.238931 0.000210
1 -2.425564 -1.257702 1.253317
1 -2.642220 -1.870267 -0.401720
------
Sum of electronic and zero-point Energies= -421.325894
Sum of electronic and thermal Energies= -421.314374
Sum of electronic and thermal Enthalpies= -421.313430
Sum of electronic and thermal Free Energies= -421.362161
B3LYP/6-311++G(d,p)
14(singlet)：Total 376 basis functions and 90 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.000208 -2.226538 0.052421
6 -0.000337 -0.869513 -0.090088
7 1.127310 -0.030634 -0.158131
6 2.390969 -0.508237 0.394570
1 2.316597 -0.582547 1.490799
1 3.160116 0.229423 0.157840
6 2.759538 -1.863312 -0.187969
1 3.660645 -2.255993 0.289453
1 1.949814 -2.594923 -0.001464
1 2.914372 -1.807979 -1.267573
6 0.672473 1.310005 -0.017377
6 1.639696 2.444241 -0.058712
1 2.313625 2.445811 0.804342
1 2.260379 2.403706 -0.961407
1 1.109192 3.396885 -0.059485
6 -0.674333 1.309919 -0.018649
6 -1.641792 2.443802 -0.062949
1 -1.111691 3.396656 -0.060534
1 -2.258802 2.403839 -0.968185
1 -2.319152 2.444186 0.797373
7 -1.128499 -0.031033 -0.160051
6 -2.391158 -0.509521 0.394207
1 -3.162325 0.225302 0.155213
1 -2.316487 -0.580382 1.490653
6 -2.755359 -1.867275 -0.184445
1 -3.654375 -2.262766 0.294577
1 -2.910752 -1.815630 -1.264141
1 -1.942278 -2.595344 0.003749
------
Sum of electronic and zero-point Energies= -499.926252
Sum of electronic and thermal Energies= -499.912506
Sum of electronic and thermal Enthalpies= -499.911561
Sum of electronic and thermal Free Energies= -499.966382
B3LYP/6-311++G(d,p)
15(singlet)：Total 448 basis functions and 106 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.000012 -2.123796 -0.471808
6 0.000226 -0.758335 -0.444514
7 1.127007 0.085850 -0.420861
6 2.422587 -0.423858 0.050212
6 2.750669 -1.706750 -0.706022
1 2.830266 -1.529385 -1.780086
1 3.681213 -2.148161 -0.340963
1 1.951501 -2.458466 -0.550095
6 2.449316 -0.624394 1.573589
1 2.202087 0.303601 2.095453
1 1.727968 -1.389062 1.871273
1 3.443430 -0.944353 1.897785
1 3.160669 0.336543 -0.221165
6 0.674599 1.414214 -0.195571
6 1.639502 2.551900 -0.181170
1 2.348152 2.486350 0.650977
1 2.224505 2.590312 -1.107677
1 1.108186 3.498935 -0.082160
6 -0.672631 1.414422 -0.193984
6 -1.636794 2.552768 -0.178960
1 -1.104512 3.499464 -0.081869
1 -2.223312 2.590642 -1.104526
1 -2.344126 2.488749 0.654459
7 -1.125994 0.086249 -0.418987
6 -2.422582 -0.421697 0.051002
6 -2.449393 -0.625636 1.573944
1 -2.198336 0.300282 2.097710
1 -3.444596 -0.942414 1.897916
1 -1.730924 -1.393734 1.869786
6 -2.755277 -1.701783 -0.708240
1 -2.833511 -1.521428 -1.781946
1 -1.959939 -2.457076 -0.553591
1 -3.688442 -2.139266 -0.345080
1 -3.158630 0.341445 -0.218127
------
Sum of electronic and zero-point Energies= -578.521960
Sum of electronic and thermal Energies= -578.505453
Sum of electronic and thermal Enthalpies= -578.504509
Sum of electronic and thermal Free Energies= -578.564612
B3LYP/6-311++G(d,p)
16(singlet)：Total 270 basis functions and 78 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -1.899928 2.051154 -0.023230
6 -1.223830 0.869837 0.007675
7 -1.747467 -0.432700 0.031787
6 -3.165800 -0.689428 -0.064876
1 -3.669341 -0.646355 0.906318
1 -3.599047 0.083321 -0.711768
1 -3.324782 -1.674729 -0.506291
6 -0.721454 -1.379516 0.114072
1 -0.917016 -2.425022 0.271963
6 0.452811 -0.704264 0.010313
16 2.186232 -0.960270 -0.057054
6 2.437883 0.801398 0.015846
1 3.438832 1.198022 0.050244
6 1.281621 1.489265 0.031433
1 1.153539 2.560108 0.071842
7 0.171794 0.666743 0.008666
------
Sum of electronic and zero-point Energies= -777.833680
Sum of electronic and thermal Energies= -777.824558
Sum of electronic and thermal Enthalpies= -777.823613
Sum of electronic and thermal Free Energies= -777.868127
B3LYP/6-311++G(d,p)
17(singlet)：Total 298 basis functions and 76 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 1.668290 2.106461 -0.004412
6 1.104952 0.870189 -0.004283
7 1.765932 -0.370455 0.002634
6 3.205358 -0.466492 -0.074924
1 3.554211 0.369961 -0.691865
1 3.684903 -0.390974 0.906269
1 3.477896 -1.417938 -0.535364
6 0.862602 -1.410438 0.125832
1 1.174734 -2.429073 0.278380
6 -0.403006 -0.890844 0.033881
6 -1.719898 -1.427164 -0.047239
1 -1.845299 -2.500953 -0.107617
6 -2.789233 -0.580857 -0.063944
1 -3.793056 -0.981399 -0.139677
6 -2.605665 0.841650 0.010813
1 -3.455771 1.507985 0.056240
6 -1.347896 1.358361 0.030843
1 -1.117487 2.415050 0.070281
7 -0.270670 0.516476 0.015072
------
Sum of electronic and zero-point Energies= -457.039372
Sum of electronic and thermal Energies= -457.030207
Sum of electronic and thermal Enthalpies= -457.029262
Sum of electronic and thermal Free Energies= -457.073389
B3LYP/6-311++G(d,p)
18(singlet)：Total 327 basis functions and 84 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 3.085884 -0.096377 0.047863
6 1.727261 -0.050736 -0.018049
7 0.942145 1.110276 -0.071043
6 1.497741 2.444819 0.014084
1 1.713879 2.734793 1.048320
1 0.793285 3.156171 -0.418094
1 2.424727 2.482447 -0.564425
6 -0.396185 0.747515 -0.014655
6 -1.579165 1.454818 0.026401
1 -1.609918 2.536998 0.053815
6 -2.764006 0.688538 0.030736
1 -3.727259 1.182266 0.057522
6 -2.702661 -0.695213 0.002565
1 -3.609851 -1.288922 0.006795
7 -1.541821 -1.395480 -0.027293
6 -0.452930 -0.666567 -0.028019
7 0.854225 -1.139017 -0.032079
6 1.271786 -2.526303 0.034128
1 1.906387 -2.688433 0.911002
1 0.375219 -3.138851 0.113210
1 1.825323 -2.809888 -0.865564
------
Sum of electronic and zero-point Energies= -512.431848
Sum of electronic and thermal Energies= -512.420842
Sum of electronic and thermal Enthalpies= -512.419898
Sum of electronic and thermal Free Energies= -512.468844
B3LYP/6-311++G(d,p)
19(singlet)：Total 327 basis functions and 84 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 3.091357 0.007376 0.092041
6 1.738083 -0.001342 -0.042299
7 0.907753 1.126657 -0.099673
6 1.408635 2.478938 0.051822
1 1.681444 2.693709 1.090942
1 0.643337 3.183274 -0.272142
1 2.289560 2.612553 -0.580813
6 -0.413529 0.708998 -0.040998
6 -1.613279 1.397649 -0.001368
1 -1.672842 2.478302 0.011809
6 -2.777570 0.611652 0.036729
1 -3.745743 1.102132 0.074962
7 -2.795179 -0.718051 0.039923
6 -1.621942 -1.379830 0.000502
1 -1.670352 -2.463544 0.011364
6 -0.418711 -0.698399 -0.044380
7 0.909140 -1.124302 -0.123821
6 1.397785 -2.476751 0.059454
1 1.582679 -2.705350 1.115412
1 0.665837 -3.179948 -0.337357
1 2.329115 -2.601007 -0.498186
------
Sum of electronic and zero-point Energies= -512.423393
Sum of electronic and thermal Energies= -512.412376
Sum of electronic and thermal Enthalpies= -512.411431
Sum of electronic and thermal Free Energies= -512.460381
B3LYP/6-311++G(d,p)
20(singlet)：Total 334 basis functions and 84 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -3.098788 -0.000128 0.111953
6 -1.747556 -0.000006 -0.055192
7 -0.921495 -1.124172 -0.140700
6 -1.415432 -2.468930 0.073623
1 -1.587110 -2.678328 1.136261
1 -0.695283 -3.185222 -0.321780
1 -2.356033 -2.596661 -0.467612
6 0.409733 -0.704015 -0.053952
6 1.593036 -1.421054 -0.003798
1 1.600139 -2.503940 0.007215
6 2.795104 -0.695295 0.045399
1 3.734262 -1.233439 0.093149
6 2.795069 0.695392 0.045264
1 3.734219 1.233553 0.092830
6 1.592986 1.421070 -0.003997
1 1.600013 2.503944 0.006571
6 0.409720 0.704021 -0.053991
7 -0.921527 1.124162 -0.140452
6 -1.415586 2.468916 0.073727
1 -1.590308 2.677301 1.136069
1 -0.693941 3.185305 -0.318722
1 -2.354525 2.597729 -0.470140
------
Sum of electronic and zero-point Energies= -496.370920
Sum of electronic and thermal Energies= -496.359843
Sum of electronic and thermal Enthalpies= -496.358899
Sum of electronic and thermal Free Energies= -496.407701
B3LYP/6-311++G(d,p)
21(singlet)：Total 406 basis functions and 100 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 1.414103 -2.389510 -0.549138
6 0.722102 -1.219638 -0.445723
7 -0.666294 -1.078940 -0.381336
6 -1.589593 -2.204540 -0.384828
1 -1.232783 -2.920337 -1.133002
1 -2.553631 -1.832842 -0.739567
6 -1.737178 -2.883490 0.979204
1 -2.434946 -3.722225 0.906030
1 -0.776566 -3.269958 1.327062
1 -2.119058 -2.182618 1.725386
6 -0.976685 0.267159 -0.178440
6 -2.192035 0.912701 -0.019262
1 -3.127887 0.367607 -0.014795
6 -2.174920 2.307983 0.144168
1 -3.112565 2.835014 0.274829
6 -0.977722 3.016115 0.149306
1 -0.988801 4.091181 0.283874
6 0.254355 2.359680 -0.008500
1 1.182801 2.917146 0.004550
6 0.235766 0.984323 -0.173167
7 1.267198 0.064308 -0.371678
6 2.697870 0.332563 -0.385102
1 3.146927 -0.313231 -1.147420
1 2.831665 1.362029 -0.724912
6 3.377259 0.114917 0.969371
1 4.448120 0.320666 0.888089
1 2.956072 0.777867 1.728975
1 3.254398 -0.917446 1.304671
------
Sum of electronic and zero-point Energies= -574.968076
Sum of electronic and thermal Energies= -574.954368
Sum of electronic and thermal Enthalpies= -574.953424
Sum of electronic and thermal Free Energies= -575.009947
B3LYP/6-311++G(d,p)
22(singlet)：Total 478 basis functions and 116 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.843324 -2.503832 0.000000
6 0.458579 -1.194498 -0.000201
7 -0.865075 -0.753432 -0.000053
6 -1.983199 -1.712231 0.000128
6 -2.818386 -1.607216 -1.280478
1 -2.186729 -1.727073 -2.162982
1 -3.579737 -2.391293 -1.293499
1 -3.327742 -0.643649 -1.352638
6 -2.818164 -1.607000 1.280861
1 -2.186349 -1.726682 2.163276
1 -3.327539 -0.643438 1.352937
1 -3.579486 -2.391100 1.294153
1 -1.499279 -2.695952 0.000180
6 -0.884893 0.642238 -0.000095
6 -1.926202 1.559795 -0.000009
1 -2.960396 1.244041 0.000098
6 -1.604072 2.926719 -0.000053
1 -2.405321 3.656213 0.000021
6 -0.280921 3.352297 -0.000181
1 -0.054140 4.411837 -0.000204
6 0.775042 2.426615 -0.000283
1 1.802850 2.767321 -0.000383
6 0.457959 1.077616 -0.000256
7 1.273235 -0.057831 -0.000406
6 2.739361 -0.093508 -0.000160
6 3.268989 -0.762476 -1.273574
1 2.915553 -0.240005 -2.165277
1 4.361764 -0.758430 -1.276451
1 2.933071 -1.803189 -1.334324
6 3.268627 -0.760772 1.274314
1 2.914902 -0.237123 2.165213
1 2.932715 -1.801404 1.336308
1 4.361402 -0.756683 1.277538
1 3.051084 0.952976 -0.000835
------
Sum of electronic and zero-point Energies= -653.562121
Sum of electronic and thermal Energies= -653.546628
Sum of electronic and thermal Enthalpies= -653.545684
Sum of electronic and thermal Free Energies= -653.604438
B3LYP/6-311++G(d,p)
23(singlet)：Total 364 basis functions and 94 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.000151 2.919500 0.001584
6 0.000086 1.576050 -0.000608
7 -1.112293 0.663403 0.057619
6 -2.427034 1.008500 0.140207
1 -2.614328 2.069170 0.256604
6 -3.385621 0.039514 0.082641
1 -4.425506 0.314657 0.193655
6 -3.006873 -1.323964 -0.126270
1 -3.773527 -2.078424 -0.253724
6 -1.683512 -1.674594 -0.180507
1 -1.378263 -2.699955 -0.348761
6 -0.697598 -0.671833 -0.036397
6 0.697539 -0.671836 0.035657
6 1.683324 -1.674553 0.180801
1 1.377955 -2.699877 0.349076
6 3.006736 -1.323994 0.127125
1 3.773290 -2.078419 0.255371
6 3.385660 0.039335 -0.082318
1 4.425631 0.314398 -0.192645
6 2.427118 1.008291 -0.140935
1 2.614524 2.068888 -0.257700
7 1.112344 0.663321 -0.058728
------
Sum of electronic and zero-point Energies= -571.361458
Sum of electronic and thermal Energies= -571.351391
Sum of electronic and thermal Enthalpies= -571.350447
Sum of electronic and thermal Free Energies= -571.396978
B3LYP/6-311++G(d,p)
24(singlet)：Total 492 basis functions and 118 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.000949 -2.370569 -0.265191
6 -0.000068 -1.012771 -0.343666
7 1.107327 -0.153421 -0.404101
6 2.492569 -0.354706 0.055941
6 2.530983 -0.707191 1.553950
1 1.985725 -1.635596 1.743072
1 3.563267 -0.839985 1.889005
1 2.072342 0.081702 2.156431
6 3.185221 -1.435458 -0.776030
1 4.237600 -1.522493 -0.492270
1 2.714670 -2.411346 -0.615996
1 3.125604 -1.200551 -1.840987
6 3.053840 1.072307 -0.213578
1 3.901894 1.296058 0.435867
1 3.401686 1.124668 -1.248133
6 1.869639 2.062602 -0.013576
1 1.874753 2.495002 0.992137
1 1.920446 2.894672 -0.720335
6 0.669898 1.185368 -0.213724
6 -0.669571 1.185462 -0.213885
6 -1.869389 2.062848 -0.014232
1 -1.874518 2.495623 0.991325
1 -1.920145 2.894658 -0.721313
6 -3.053682 1.072524 -0.213740
1 -3.901542 1.296465 0.435895
1 -3.401790 1.124704 -1.248214
6 -2.492519 -0.354476 0.056022
6 -2.531511 -0.707179 1.553989
1 -3.563940 -0.840321 1.888461
1 -1.986128 -1.635508 1.743120
1 -2.073381 0.081747 2.156825
6 -3.184788 -1.435280 -0.776185
1 -2.713643 -2.410944 -0.616396
1 -4.237035 -1.523014 -0.492140
1 -3.125601 -1.200092 -1.841113
7 -1.107084 -0.153198 -0.403300
------
Sum of electronic and zero-point Energies= -654.721310
Sum of electronic and thermal Energies= -654.705376
Sum of electronic and thermal Enthalpies= -654.704432
Sum of electronic and thermal Free Energies= -654.763167
B3LYP/6-311++G(d,p)
25(singlet)：Total 464 basis functions and 118 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.000225 -2.377799 -0.387081
6 0.000156 -1.030271 -0.481870
7 1.122439 -0.174227 -0.551742
6 2.450087 -0.319738 0.084540
6 2.345107 -0.701217 1.569285
1 1.863224 -1.675712 1.681283
1 3.340789 -0.756881 2.017064
1 1.758197 0.036030 2.122838
6 3.331779 -1.298351 -0.689639
1 4.353199 -1.287592 -0.299266
1 2.950199 -2.318648 -0.589723
1 3.354836 -1.043685 -1.750950
6 2.905108 1.155605 -0.093375
1 3.591410 1.486317 0.685761
1 3.355723 1.308304 -1.078083
8 1.709026 1.975684 -0.005532
6 0.664398 1.145261 -0.250095
6 -0.664243 1.145283 -0.249892
8 -1.708885 1.975783 -0.005580
6 -2.905075 1.155682 -0.092763
1 -3.590804 1.486009 0.687043
1 -3.356323 1.308983 -1.077072
6 -2.450093 -0.319640 0.084458
6 -2.345316 -0.701810 1.569051
1 -3.340966 -0.757126 2.016962
1 -1.863932 -1.676601 1.680540
1 -1.757918 0.034830 2.122914
6 -3.331950 -1.297822 -0.690110
1 -2.951531 -2.318450 -0.589300
1 -4.353750 -1.285760 -0.300739
1 -3.353735 -1.043606 -1.751560
7 -1.122175 -0.174238 -0.551669
------
Sum of electronic and zero-point Energies= -726.562365
Sum of electronic and thermal Energies= -726.546756
Sum of electronic and thermal Enthalpies= -726.545811
Sum of electronic and thermal Free Energies= -726.604332
B3LYP/6-311++G(d,p)
26(singlet)：Total 550 basis functions and 134 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.068259 -2.760023 -0.454506
6 0.007477 -1.410222 -0.459571
7 1.106698 -0.517176 -0.438411
6 2.508560 -0.706054 -0.023047
6 2.611492 -1.303220 1.390505
1 2.148622 -2.293102 1.419818
1 3.659997 -1.406755 1.683764
1 2.107598 -0.665310 2.119887
6 3.272156 -1.551822 -1.042990
1 4.333353 -1.597746 -0.783254
1 2.883523 -2.573764 -1.059903
1 3.171143 -1.133458 -2.046317
6 2.933587 0.787289 -0.039317
1 3.770094 0.984955 0.634304
1 3.223274 1.080857 -1.061272
7 1.732590 1.518841 0.402670
6 1.736261 2.955767 0.200432
1 1.709800 3.236372 -0.865770
1 0.879144 3.404871 0.705024
1 2.639233 3.374819 0.649235
6 0.641393 0.755622 -0.030886
6 -0.701755 0.759729 -0.142425
7 -1.829164 1.539941 0.147567
6 -1.989189 2.830231 -0.515336
1 -1.131635 3.469372 -0.306813
1 -2.095826 2.730662 -1.607466
1 -2.878794 3.326282 -0.119921
6 -2.994846 0.636885 0.007983
1 -3.748995 0.858179 0.767912
1 -3.451226 0.760484 -0.984825
6 -2.435330 -0.802885 0.143175
6 -2.295011 -1.216913 1.618082
1 -3.283170 -1.355216 2.065100
1 -1.744508 -2.157086 1.697166
1 -1.760993 -0.452856 2.188067
6 -3.249463 -1.829404 -0.642609
1 -2.789833 -2.818993 -0.562799
1 -4.265132 -1.901461 -0.243205
1 -3.302726 -1.557957 -1.699132
7 -1.117907 -0.567754 -0.489905
------
Sum of electronic and zero-point Energies= -765.387134
Sum of electronic and thermal Energies= -765.368209
Sum of electronic and thermal Enthalpies= -765.367264
Sum of electronic and thermal Free Energies= -765.432357
B3LYP/6-311++G(d,p)
27(singlet)：Total 450 basis functions and 112 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.001287 3.329766 0.002293
6 -0.000316 1.968852 -0.001525
7 1.122182 1.120303 0.018009
6 2.537502 1.422304 0.161519
1 2.774945 2.322386 -0.413015
1 2.780045 1.624762 1.213298
6 3.354085 0.222426 -0.369753
1 3.241929 0.188921 -1.458022
1 4.410405 0.410759 -0.161498
6 2.937670 -1.151894 0.215398
1 3.481444 -1.944205 -0.307214
1 3.240994 -1.211230 1.268519
6 1.441448 -1.350701 0.099360
6 0.700243 -2.548656 0.047572
1 1.223331 -3.498735 0.081016
6 -0.700071 -2.548803 -0.047090
1 -1.223183 -3.498992 -0.076606
6 -1.441347 -1.351084 -0.102003
6 -2.937857 -1.152097 -0.213128
1 -3.244749 -1.209383 -1.265338
1 -3.479964 -1.945235 0.309893
6 -3.351801 0.221307 0.376010
1 -4.409283 0.409495 0.173657
1 -3.233834 0.186172 1.463579
6 -2.538646 1.422285 -0.158044
1 -2.789325 1.628062 -1.207187
1 -2.771231 2.320766 0.420983
7 -1.122205 1.119891 -0.026860
6 -0.689583 -0.197361 -0.044721
6 0.689733 -0.197160 0.037427
------
Sum of electronic and zero-point Energies= -651.179558
Sum of electronic and thermal Energies= -651.166959
Sum of electronic and thermal Enthalpies= -651.166014
Sum of electronic and thermal Free Energies= -651.218774
B3LYP/6-311++G(d,p)
28(singlet)：Total 770 basis functions and 192 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.000782 -2.342519 -0.000822
6 0.000828 -0.983018 -0.001373
7 1.002993 -0.133025 0.509725
6 2.233594 -0.463438 1.216727
1 2.008681 -1.282687 1.909381
6 3.357018 -0.926879 0.295055
6 4.313198 -1.822583 0.784307
1 4.216368 -2.212651 1.793199
6 5.380001 -2.232126 -0.011869
1 6.108123 -2.933180 0.380726
6 5.502232 -1.752263 -1.315095
1 6.327805 -2.074407 -1.939578
6 4.549567 -0.866363 -1.813969
1 4.631341 -0.497047 -2.830231
6 3.483319 -0.456899 -1.014583
1 2.738134 0.218606 -1.418367
6 2.631133 0.778362 2.076526
1 1.925417 0.841106 2.910999
1 3.619753 0.588479 2.499108
6 2.625239 2.131896 1.323929
1 2.836108 2.936078 2.034578
1 3.435529 2.148568 0.584946
6 1.290719 2.340123 0.644577
6 0.623775 3.538416 0.318661
1 1.087528 4.488010 0.564805
6 -3.356558 -0.927743 -0.294702
6 -0.626087 3.538006 -0.319041
1 -1.090469 4.487304 -0.565126
6 -1.292159 2.339305 -0.645184
6 -2.626453 2.130403 -1.324757
1 -3.436906 2.146858 -0.585968
1 -2.837500 2.934390 -2.035566
6 -2.631673 0.776758 -2.077149
1 -3.620186 0.586331 -2.499731
1 -1.925943 0.839652 -2.911592
6 -2.233556 -0.464665 -1.217049
6 -4.312338 -1.824520 -0.782738
1 -4.215416 -2.215834 -1.791134
6 -5.378909 -2.233532 0.014050
1 -6.106793 -2.935367 -0.377600
6 -5.501176 -1.752157 1.316729
1 -6.326550 -2.073893 1.941698
6 -4.548764 -0.865315 1.814466
1 -4.630520 -0.494916 2.830337
6 -3.482849 -0.456286 1.014414
1 -2.737931 0.220041 1.417298
1 -2.008681 -1.284138 -1.909421
7 -1.002842 -0.133637 -0.510498
6 -0.620675 1.184596 -0.304858
6 0.619967 1.184995 0.304189
------
Sum of electronic and zero-point Energies= -1113.230218
Sum of electronic and thermal Energies= -1113.208517
Sum of electronic and thermal Enthalpies= -1113.207573
Sum of electronic and thermal Free Energies= -1113.282966
B3LYP/6-311++G(d,p)
29(singlet)：Total 174 basis functions and 44 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -2.240938 -0.029875 0.211162
6 -0.936189 -0.083399 -0.076913
7 -0.062142 -1.188287 -0.133691
1 -0.278387 -1.914087 0.534015
6 1.325647 -0.662903 -0.066677
1 1.911094 -1.199924 0.681244
1 1.806224 -0.781444 -1.040716
6 1.143016 0.821652 0.278204
1 1.134445 0.976696 1.365906
1 1.902671 1.463614 -0.171177
7 -0.167921 1.077456 -0.341384
1 -0.614823 1.958115 -0.118394
------
Sum of electronic and zero-point Energies= -265.339262
Sum of electronic and thermal Energies= -265.333628
Sum of electronic and thermal Enthalpies= -265.332683
Sum of electronic and thermal Free Energies= -265.368272
B3LYP/6-311++G(d,p)
30(singlet)：Total 246 basis functions and 60 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.054223 -2.041186 0.204919
6 -0.004833 -0.740814 -0.134598
7 1.137500 0.045110 -0.322452
6 2.428437 -0.471157 0.095643
1 2.575525 -1.465951 -0.332351
1 2.525766 -0.544943 1.189316
1 3.216184 0.182268 -0.284958
6 0.789132 1.434493 0.024312
1 1.274224 1.745896 0.958069
1 1.117298 2.108435 -0.772339
6 -0.745072 1.407451 0.188601
1 -1.022538 1.516396 1.247857
1 -1.252737 2.190292 -0.380472
7 -1.127127 0.085883 -0.327587
6 -2.438505 -0.420458 0.044769
1 -2.607099 -1.381075 -0.447873
1 -2.548193 -0.559864 1.130620
1 -3.200659 0.281620 -0.299474
------
Sum of electronic and zero-point Energies= -343.920711
Sum of electronic and thermal Energies= -343.912047
Sum of electronic and thermal Enthalpies= -343.911103
Sum of electronic and thermal Free Energies= -343.954180
B3LYP/6-311++G(d,p)
31(singlet)：Total 318 basis functions and 76 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.020495 2.126547 0.225869
6 -0.002658 0.810691 -0.056580
7 -1.138329 0.006227 -0.207921
6 -2.426682 0.548718 0.216801
1 -2.461296 1.590724 -0.117961
1 -2.500450 0.564736 1.316167
6 -3.599014 -0.222493 -0.381405
1 -4.542993 0.230603 -0.068048
1 -3.554783 -0.210757 -1.472967
1 -3.609245 -1.264399 -0.049469
6 -0.769637 -1.362620 0.202849
1 -1.243986 -1.632146 1.155496
1 -1.091059 -2.082635 -0.553448
6 0.765975 -1.314065 0.352086
1 1.055915 -1.383528 1.411517
1 1.265871 -2.116748 -0.192646
7 1.132679 -0.003594 -0.210250
6 2.427391 0.566900 0.161373
1 2.460455 1.578411 -0.256814
1 2.507136 0.669898 1.255392
6 3.594328 -0.252835 -0.380113
1 4.539322 0.236009 -0.130080
1 3.621926 -1.257055 0.051612
1 3.531545 -0.346612 -1.466830
------
Sum of electronic and zero-point Energies= -422.516789
Sum of electronic and thermal Energies= -422.505392
Sum of electronic and thermal Enthalpies= -422.504448
Sum of electronic and thermal Free Energies= -422.554812
B3LYP/6-311++G(d,p)
32(singlet)：Total 390 basis functions and 92 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.003397 -2.052854 0.006966
6 0.000501 -0.701663 0.002931
7 -1.097056 0.114382 -0.314842
6 -2.453437 -0.435428 -0.148282
6 -3.457768 0.380894 -0.963668
1 -3.137848 0.463773 -2.004767
1 -4.438294 -0.100705 -0.940765
1 -3.580118 1.389329 -0.556634
6 -2.880159 -0.576433 1.321283
1 -2.143421 -1.149987 1.887765
1 -3.004051 0.401989 1.795559
1 -3.838298 -1.098996 1.386920
1 -2.401775 -1.439714 -0.587561
6 -0.756344 1.482178 0.096146
1 -1.268593 2.213803 -0.530408
1 -0.997289 1.681043 1.150444
6 0.756102 1.480836 -0.114424
1 0.997234 1.664950 -1.171365
1 1.268377 2.220844 0.502164
7 1.096607 0.118798 0.315550
6 2.453275 -0.432623 0.156142
6 3.457466 0.398068 0.957035
1 3.134892 0.503230 1.995307
1 4.436739 -0.086458 0.946932
1 3.583705 1.397551 0.529518
6 2.878521 -0.598279 -1.311163
1 2.144590 -1.187325 -1.865220
1 2.995272 0.371627 -1.804430
1 3.839888 -1.115895 -1.368609
1 2.402810 -1.429499 0.612392
------
Sum of electronic and zero-point Energies= -501.113463
Sum of electronic and thermal Energies= -501.099514
Sum of electronic and thermal Enthalpies= -501.098570
Sum of electronic and thermal Free Energies= -501.153649
B3LYP/6-311++G(d,p)
33(singlet)：Total 534 basis functions and 124 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.040489 3.258604 -0.002859
6 -0.010152 1.903944 0.001688
7 -0.812205 1.097724 0.800229
6 -1.215209 1.516850 2.133017
1 -0.536581 2.299660 2.486489
1 -1.167075 0.666640 2.819565
1 -2.236001 1.912630 2.160240
6 -0.665385 -0.311768 0.400939
6 -1.911374 -0.878510 -0.359378
6 -3.155115 -0.703934 0.534076
1 -3.022213 -1.188528 1.507249
1 -3.378708 0.350803 0.704607
1 -4.029438 -1.156351 0.057235
6 -2.149249 -0.137650 -1.687058
1 -1.332441 -0.291887 -2.397529
1 -3.064324 -0.504247 -2.161884
1 -2.263013 0.936877 -1.525264
6 -1.715495 -2.382775 -0.626052
1 -0.865620 -2.581977 -1.283697
1 -1.557263 -2.937221 0.304385
1 -2.605193 -2.796636 -1.109281
1 -0.559639 -0.901959 1.317043
6 0.669714 -0.304367 -0.401220
6 1.920476 -0.866537 0.355430
6 3.161445 -0.679175 -0.539075
1 3.031572 -1.162791 -1.513156
1 3.375224 0.377891 -0.707549
1 4.040321 -1.124949 -0.064334
6 2.154394 -0.129522 1.685983
1 1.343570 -0.299480 2.399716
1 3.077023 -0.485174 2.154371
1 2.251504 0.947290 1.529170
6 1.734987 -2.373133 0.616314
1 2.628023 -2.783078 1.096712
1 0.887108 -2.579829 1.274145
1 1.579264 -2.925049 -0.316044
1 0.567929 -0.889848 -1.320843
7 0.809505 1.109826 -0.790242
6 1.209937 1.539671 -2.120762
1 0.506118 2.294623 -2.486365
1 2.215274 1.973792 -2.137404
1 1.202578 0.685762 -2.803746
------
Sum of electronic and zero-point Energies= -658.285751
Sum of electronic and thermal Energies= -658.265959
Sum of electronic and thermal Enthalpies= -658.265015
Sum of electronic and thermal Free Energies= -658.331550
B3LYP/6-311++G(d,p)
34(singlet)：Total 566 basis functions and 140 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.708408 3.835159 0.385291
6 0.318608 2.614744 -0.037956
7 -0.885407 1.985331 0.333490
6 -1.621911 2.547317 1.459335
1 -1.071662 2.462665 2.407644
1 -2.576533 2.028138 1.552806
1 -1.818682 3.604323 1.264311
6 -0.587474 0.541671 0.391487
1 -0.164429 0.286854 1.374576
6 -1.809788 -0.320820 0.157403
6 -2.720578 -0.015256 -0.860517
1 -2.566569 0.875506 -1.459244
6 -3.822743 -0.834287 -1.089774
1 -4.524475 -0.584405 -1.877904
6 -4.027994 -1.971777 -0.307626
1 -4.887372 -2.608097 -0.486875
6 -3.127229 -2.281529 0.708377
1 -3.282371 -3.159921 1.324806
6 -2.026543 -1.456769 0.940813
1 -1.330589 -1.698499 1.737567
6 0.542714 0.366819 -0.677856
6 1.618713 -0.614101 -0.250075
6 2.453507 -0.345882 0.842872
1 2.344424 0.585403 1.389150
6 3.430088 -1.258953 1.229562
1 4.072280 -1.035128 2.074152
6 3.584760 -2.458655 0.532965
1 4.345026 -3.169775 0.835745
6 2.760690 -2.734499 -0.554941
1 2.875116 -3.662956 -1.103163
6 1.788146 -1.813621 -0.945522
1 1.152108 -2.030507 -1.797733
1 0.103673 0.005183 -1.614608
7 1.007612 1.752172 -0.876110
6 2.300604 2.094549 -1.430818
1 2.522374 1.429304 -2.267512
1 3.122229 2.023795 -0.706393
1 2.258160 3.120925 -1.807118
------
Sum of electronic and zero-point Energies= -805.975725
Sum of electronic and thermal Energies= -805.957767
Sum of electronic and thermal Enthalpies= -805.956823
Sum of electronic and thermal Free Energies= -806.024243
B3LYP/6-311++G(d,p)
35(singlet)：Total 710 basis functions and 172 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.000826 0.013359 -1.516934
6 0.000781 0.000751 -0.161889
7 1.118338 0.183717 0.659274
6 2.467637 0.047636 0.187982
6 3.281310 1.194097 0.199261
6 2.737077 2.526337 0.654055
1 1.805953 2.767909 0.137088
1 2.519048 2.529793 1.727118
1 3.458329 3.322671 0.461009
6 4.605854 1.082032 -0.226931
1 5.234951 1.967142 -0.221137
6 5.136260 -0.131137 -0.668348
6 6.559671 -0.221218 -1.163307
1 6.610921 -0.028146 -2.240458
1 7.201551 0.511735 -0.668918
1 6.980749 -1.214280 -0.989494
6 4.305284 -1.252241 -0.668116
1 4.701285 -2.206354 -1.003176
6 2.974923 -1.191695 -0.245725
6 2.121980 -2.436968 -0.276509
1 1.641340 -2.627544 0.686657
1 1.325426 -2.346379 -1.020511
1 2.729506 -3.309027 -0.524776
6 0.750998 -0.135869 2.046964
1 0.965713 -1.183320 2.298699
1 1.297378 0.506326 2.741240
6 -0.752539 0.135746 2.044814
1 -1.300635 -0.504064 2.739763
1 -0.967577 1.183971 2.292533
7 -1.117221 -0.187915 0.657876
6 -2.466690 -0.050023 0.186637
6 -3.280783 -1.195779 0.198325
6 -2.737839 -2.528545 0.653302
1 -1.803394 -2.768242 0.141712
1 -2.526625 -2.533966 1.727827
1 -3.457211 -3.325122 0.454322
6 -4.606228 -1.083026 -0.225888
1 -5.235770 -1.967724 -0.218964
6 -5.136674 0.130378 -0.665459
6 -6.557197 0.221235 -1.168300
1 -6.587524 0.146987 -2.261242
1 -7.175736 -0.584916 -0.768157
1 -7.017878 1.173601 -0.894864
6 -4.305633 1.251811 -0.663513
1 -4.702647 2.206867 -0.994903
6 -2.974807 1.190661 -0.243586
6 -2.123223 2.437008 -0.272668
1 -1.635820 2.622970 0.688003
1 -1.331558 2.351573 -1.022487
1 -2.733605 3.309632 -0.511940
------
Sum of electronic and zero-point Energies= -963.176171
Sum of electronic and thermal Energies= -963.150463
Sum of electronic and thermal Enthalpies= -963.149518
Sum of electronic and thermal Free Energies= -963.235294
B3LYP/6-311++G(d,p)
36(singlet)：Total 926 basis functions and 220 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.004500 0.000221 -1.613030
6 0.001524 -0.003318 -0.257218
7 1.130355 0.048402 0.566224
6 2.461231 -0.201888 0.082545
6 3.354826 0.889133 0.009751
6 2.933148 2.307776 0.373177
6 2.969958 3.233724 -0.857826
1 2.339143 2.844280 -1.660018
1 2.609575 4.232884 -0.594090
1 3.986724 3.339535 -1.248386
6 3.776317 2.883345 1.525698
1 3.737064 2.240688 2.409742
1 4.827311 2.992559 1.242512
1 3.407057 3.873503 1.809414
1 1.896835 2.258188 0.711873
6 4.659764 0.648998 -0.429560
1 5.360844 1.473405 -0.495714
6 5.071405 -0.627335 -0.791489
1 6.087385 -0.793966 -1.132890
6 4.179475 -1.690110 -0.719939
1 4.510215 -2.681374 -1.009129
6 2.864388 -1.505325 -0.283207
6 1.928012 -2.707853 -0.216625
6 2.407107 -3.739439 0.823043
1 2.519627 -3.289156 1.813428
1 1.689442 -4.561611 0.902552
1 3.373348 -4.169559 0.544468
6 1.742093 -3.357921 -1.600448
1 1.357811 -2.632158 -2.319880
1 2.684210 -3.760832 -1.983615
1 1.028325 -4.184785 -1.536646
1 0.945841 -2.353986 0.098564
6 0.728000 -0.235135 1.950955
1 0.808623 -1.302823 2.196450
1 1.351025 0.329905 2.647737
6 -0.730741 0.224424 1.949891
1 -1.355811 -0.343078 2.642760
1 -0.812002 1.291300 2.198936
7 -1.129831 -0.052775 0.562744
6 -2.459455 0.200722 0.078073
6 -3.355239 -0.888403 0.003658
6 -2.937311 -2.307856 0.368302
6 -3.005310 -3.244097 -0.853276
1 -2.388689 -2.865870 -1.671714
1 -2.645486 -4.242990 -0.587869
1 -4.030108 -3.347797 -1.222573
6 -3.762850 -2.866420 1.542136
1 -3.696309 -2.219838 2.421679
1 -4.821043 -2.962258 1.281567
1 -3.401091 -3.860027 1.823591
1 -1.894182 -2.263585 0.686170
6 -4.659863 -0.645304 -0.434994
1 -5.362661 -1.468315 -0.501154
6 -5.068786 0.632112 -0.796127
1 -6.084286 0.801191 -1.137725
6 -4.174683 1.693038 -0.723267
1 -4.503491 2.685275 -1.011389
6 -2.860403 1.505593 -0.285358
6 -1.923444 2.707171 -0.212244
6 -2.405500 3.735858 0.828956
1 -2.520675 3.282795 1.817779
1 -1.687907 4.557670 0.912724
1 -3.370888 4.166931 0.548943
6 -1.732812 3.361634 -1.593275
1 -1.345542 2.638516 -2.313735
1 -2.673790 3.765524 -1.978320
1 -1.019574 4.188543 -1.524249
1 -0.942646 2.351875 0.105624
------
Sum of electronic and zero-point Energies= -1198.932112
Sum of electronic and thermal Energies= -1198.899748
Sum of electronic and thermal Enthalpies= -1198.898804
Sum of electronic and thermal Free Energies= -1198.996992
B3LYP/6-311++G(d,p)
37(singlet)：Total 434 basis functions and 104 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.116621 2.850062 0.215392
6 0.107040 1.526529 -0.038040
7 -0.995959 0.678913 0.162420
6 -2.355202 1.208360 0.164137
1 -2.399331 2.053349 0.856715
1 -2.626750 1.588008 -0.835207
6 -3.321388 0.101702 0.599997
1 -3.149852 -0.118565 1.659112
1 -4.349160 0.465070 0.507550
6 -3.132051 -1.179620 -0.227438
1 -3.786315 -1.970746 0.150221
1 -3.435264 -0.990854 -1.265014
6 -1.666879 -1.649719 -0.207127
1 -1.389689 -1.951195 0.807459
1 -1.534201 -2.518452 -0.860160
6 -0.765711 -0.509306 -0.671150
1 -1.015478 -0.277546 -1.722836
6 0.761428 -0.658914 -0.585060
1 1.130786 -1.102878 -1.515357
6 1.329084 -1.435163 0.607437
1 0.926724 -1.002795 1.527820
1 0.999008 -2.477370 0.573484
6 2.880636 -1.364861 0.611662
1 3.233090 -1.309660 1.645879
1 3.299854 -2.284646 0.193321
6 3.423541 -0.158660 -0.184950
1 4.436322 0.088421 0.143542
1 3.496646 -0.408609 -1.248531
6 2.531112 1.070643 -0.029346
1 2.479903 1.370951 1.027695
1 2.939819 1.919764 -0.586420
7 1.180887 0.767008 -0.532757
------
Sum of electronic and zero-point Energies= -577.322014
Sum of electronic and thermal Energies= -577.309802
Sum of electronic and thermal Enthalpies= -577.308858
Sum of electronic and thermal Free Energies= -577.360077
B3LYP/6-311++G(d,p)
38(singlet)：Total 189 basis functions and 50 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.572903 2.090499 0.025594
6 -0.032401 0.876195 -0.060989
8 -1.391403 0.696433 0.024657
6 -1.602384 -0.684987 0.081140
1 -2.625600 -1.004987 0.152331
6 -0.439568 -1.324956 -0.032795
1 -0.229120 -2.380836 -0.061768
7 0.578559 -0.371232 -0.211975
6 1.983529 -0.573891 0.101257
1 2.595315 0.079049 -0.525050
1 2.197726 -0.355971 1.154932
1 2.250512 -1.607253 -0.119129
------
Sum of electronic and zero-point Energies= -323.300519
Sum of electronic and thermal Energies= -323.293872
Sum of electronic and thermal Enthalpies= -323.292927
Sum of electronic and thermal Free Energies= -323.331032
B3LYP/6-311++G(d,p)
39(singlet)：Total 291 basis functions and 76 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -3.045548 -1.104994 0.109864
6 -1.746787 -0.730776 -0.017205
8 -0.699985 -1.624685 -0.035316
6 0.465026 -0.867518 -0.016262
6 1.757234 -1.333809 0.005421
1 1.973978 -2.394100 0.013146
6 2.773587 -0.362578 0.028863
1 3.808206 -0.681594 0.056025
6 2.468024 0.995753 0.028888
1 3.270504 1.723345 0.054229
6 1.140506 1.451274 -0.000597
1 0.914628 2.510122 -0.001437
6 0.141509 0.489731 -0.030847
7 -1.249084 0.568386 -0.123339
6 -2.077285 1.746946 0.032939
1 -2.323600 1.937722 1.083770
1 -1.553352 2.610065 -0.377511
1 -3.004500 1.609050 -0.528707
------
Sum of electronic and zero-point Energies= -476.949992
Sum of electronic and thermal Energies= -476.940859
Sum of electronic and thermal Enthalpies= -476.939915
Sum of electronic and thermal Free Energies= -476.984449
B3LYP/6-311++G(d,p)
40(singlet)：Total 197 basis functions and 58 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.496307 2.143504 0.095505
6 0.134823 0.862776 -0.040120
16 -1.614434 0.409114 -0.027073
6 -1.130303 -1.302304 0.098619
1 -1.887868 -2.064321 0.176817
6 0.192596 -1.459142 -0.003333
1 0.728752 -2.397546 -0.009875
7 0.923983 -0.282753 -0.165867
6 2.361048 -0.182732 0.042780
1 2.792665 0.510360 -0.683161
1 2.590307 0.175887 1.053948
1 2.812386 -1.163546 -0.104199
------
Sum of electronic and zero-point Energies= -646.298611
Sum of electronic and thermal Energies= -646.291233
Sum of electronic and thermal Enthalpies= -646.290288
Sum of electronic and thermal Free Energies= -646.330713
B3LYP/6-311++G(d,p)
41(singlet)：Total 299 basis functions and 84 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 3.183364 -0.310455 0.357404
6 1.892871 -0.219433 0.035243
16 0.959064 -1.757820 -0.125624
6 -0.546238 -0.805552 -0.002935
6 -1.835947 -1.303251 0.075305
1 -2.016080 -2.370443 0.125673
6 -2.903961 -0.398277 0.095481
1 -3.918842 -0.770695 0.162655
6 -2.661075 0.970752 0.043535
1 -3.490818 1.667099 0.074353
6 -1.357307 1.471964 -0.034593
1 -1.186775 2.540577 -0.061563
6 -0.293617 0.573695 -0.067307
7 1.067093 0.881063 -0.184076
6 1.610375 2.220025 -0.011809
1 0.968930 2.941952 -0.516267
1 1.700702 2.490491 1.047238
1 2.597414 2.261886 -0.475526
------
Sum of electronic and zero-point Energies= -799.944603
Sum of electronic and thermal Energies= -799.934802
Sum of electronic and thermal Enthalpies= -799.933858
Sum of electronic and thermal Free Energies= -799.980429
B3LYP/6-311++G(d,p)
42(singlet)：Total 225 basis functions and 58 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.018856 2.088599 -0.037379
6 0.003381 0.733977 -0.118552
7 -1.107642 -0.122106 -0.223245
6 -2.442342 0.279613 0.171845
1 -2.713251 1.183027 -0.380095
1 -2.511221 0.482583 1.247681
1 -3.128593 -0.523025 -0.093120
7 -0.710421 -1.442020 -0.012197
6 0.573681 -1.412782 0.013428
1 1.204525 -2.286837 0.068878
7 1.097982 -0.135444 -0.094366
6 2.467338 0.287946 0.124430
1 2.824904 0.884794 -0.718228
1 2.539990 0.887264 1.038757
1 3.098727 -0.594942 0.222146
------
Sum of electronic and zero-point Energies= -358.773707
Sum of electronic and thermal Energies= -358.765456
Sum of electronic and thermal Enthalpies= -358.764512
Sum of electronic and thermal Free Energies= -358.806368
B3LYP/6-311++G(d,p)
43(singlet)：Total 291 basis functions and 76 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 1.686593 2.104159 0.071089
6 1.102038 0.892276 -0.070734
7 1.733611 -0.361005 -0.205455
6 3.131129 -0.555844 0.116040
1 3.710199 0.210659 -0.406512
1 3.324716 -0.477607 1.192519
1 3.424447 -1.543830 -0.235281
7 0.841595 -1.404930 0.011903
6 -0.337765 -0.857770 -0.007942
6 -1.638279 -1.444148 0.008612
1 -1.714702 -2.522874 -0.003469
6 -2.730722 -0.629908 0.036640
1 -3.722408 -1.066464 0.048487
6 -2.601833 0.798980 0.045881
1 -3.476056 1.432650 0.094589
6 -1.367237 1.364469 -0.010657
1 -1.186116 2.430067 -0.019169
7 -0.264295 0.552238 -0.064267
------
Sum of electronic and zero-point Energies= -473.092297
Sum of electronic and thermal Energies= -473.083278
Sum of electronic and thermal Enthalpies= -473.082334
Sum of electronic and thermal Free Energies= -473.126264
B3LYP/6-311++G(d,p)
44(singlet)：Total 232 basis functions and 58 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 1.831996 1.793523 0.080188
6 0.778098 0.935467 -0.065869
6 -0.636611 1.173509 -0.076603
1 -1.182105 2.096924 -0.013901
7 -1.258106 -0.051723 0.031023
6 -2.702913 -0.237800 0.054478
1 -3.116521 0.215839 0.956715
1 -3.149482 0.231453 -0.824074
1 -2.929889 -1.302742 0.050549
6 -0.368141 -1.042110 -0.023939
1 -0.612411 -2.076972 -0.193512
7 0.874264 -0.494481 -0.081570
6 2.142176 -1.176290 0.048733
1 2.700859 -1.166954 -0.891176
1 2.731428 -0.643746 0.806677
1 1.977378 -2.208165 0.360619
------
Sum of electronic and zero-point Energies= -342.693846
Sum of electronic and thermal Energies= -342.685087
Sum of electronic and thermal Enthalpies= -342.684142
Sum of electronic and thermal Free Energies= -342.726988
B3LYP/6-311++G(d,p)
45(singlet)：Total 340 basis functions and 82 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 2.194126 2.000114 0.258390
6 1.244687 1.020628 0.183942
6 1.429381 -0.395356 0.153194
6 2.701753 -1.137786 0.321071
1 3.285708 -1.233311 -0.605704
1 3.322468 -0.566187 1.020360
1 2.550433 -2.145054 0.721139
7 0.235794 -0.951395 -0.283316
6 0.043541 -2.385818 -0.456390
1 0.731354 -2.759242 -1.216387
1 0.232817 -2.909676 0.482909
1 -0.975970 -2.589340 -0.773298
6 -0.736427 -0.015360 -0.372069
6 -2.207655 -0.278953 -0.401628
1 -2.706841 0.589566 -0.837461
1 -2.416927 -1.105466 -1.086097
6 -2.820819 -0.573382 0.984213
1 -2.634883 0.251554 1.675532
1 -3.902484 -0.710364 0.901014
1 -2.397426 -1.479574 1.424219
7 -0.156431 1.185290 -0.125287
6 -0.709350 2.508742 -0.301468
1 0.099969 3.122950 -0.721289
1 -1.557003 2.483720 -0.986592
1 -1.022172 2.956177 0.646343
------
Sum of electronic and zero-point Energies= -460.592538
Sum of electronic and thermal Energies= -460.579610
Sum of electronic and thermal Enthalpies= -460.578665
Sum of electronic and thermal Free Energies= -460.631179
B3LYP/6-311++G(d,p)
46(singlet)：Total 297 basis functions and 74 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.510571 -2.331166 -0.327971
6 -0.493443 -0.980777 -0.153165
6 0.608583 -0.050281 -0.211759
6 2.035858 -0.350202 -0.506665
1 2.576901 0.576646 -0.716785
1 2.062787 -0.949216 -1.427963
6 2.757405 -1.133049 0.606976
1 3.783530 -1.362209 0.307694
1 2.790141 -0.560440 1.537671
1 2.245024 -2.076433 0.810223
7 0.057748 1.167684 -0.026028
6 0.753125 2.452742 -0.021560
1 1.435461 2.502768 0.827632
1 1.308836 2.578349 -0.950691
1 -0.004413 3.227293 0.063753
7 -1.249669 1.188370 0.130013
7 -1.575797 -0.138787 0.189202
6 -2.964402 -0.532132 0.132174
1 -3.308739 -0.675690 -0.898816
1 -3.072556 -1.474930 0.675611
1 -3.562274 0.242177 0.611182
------
Sum of electronic and zero-point Energies= -437.328532
Sum of electronic and thermal Energies= -437.317252
Sum of electronic and thermal Enthalpies= -437.316307
Sum of electronic and thermal Free Energies= -437.365805
B3LYP/6-311++G(d,p)
47(singlet)：Total 304 basis functions and 74 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.007096 -2.759680 0.117570
6 -0.039256 -1.391811 0.114374
6 1.106078 -0.512324 0.069777
6 2.509714 -0.987068 -0.016467
1 2.847827 -1.389917 0.944306
1 2.541778 -1.821399 -0.732023
1 3.217392 -0.220892 -0.335337
7 0.690623 0.759557 -0.119313
6 1.477281 1.978020 -0.049957
1 1.329295 2.496655 0.903240
1 2.526137 1.709438 -0.138377
1 1.220816 2.639877 -0.877506
7 -0.672413 0.799237 -0.231625
6 -1.367809 2.000029 0.225820
1 -1.273609 2.134674 1.310748
1 -0.995065 2.879693 -0.296876
1 -2.419588 1.884488 -0.024479
6 -1.156505 -0.478284 0.070575
6 -2.570098 -0.880282 -0.148131
1 -3.285123 -0.081465 0.062677
1 -2.752495 -1.232870 -1.176281
1 -2.798687 -1.721446 0.515108
------
Sum of electronic and zero-point Energies= -421.249423
Sum of electronic and thermal Energies= -421.237588
Sum of electronic and thermal Enthalpies= -421.236644
Sum of electronic and thermal Free Energies= -421.286538
B3LYP/6-311++G(d,p)
48(singlet)：Total 261 basis functions and 66 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 1.139127 2.271827 0.022824
6 0.633670 1.003141 0.060648
6 -0.759272 0.619055 0.000092
6 -1.906959 1.555702 -0.041069
1 -2.051423 2.036088 0.932178
1 -1.659602 2.355827 -0.751616
1 -2.841922 1.081618 -0.340440
7 -0.853248 -0.708958 -0.149095
6 -1.945397 -1.626417 0.118612
1 -1.976551 -1.888174 1.180768
1 -2.879484 -1.151150 -0.173392
1 -1.795213 -2.522485 -0.482061
8 0.369258 -1.291589 -0.128961
6 1.285633 -0.282843 0.161924
6 2.710721 -0.625501 -0.012860
1 3.058520 -0.503737 -1.051441
1 3.308495 0.052178 0.605379
1 2.910719 -1.654526 0.294948
------
Sum of electronic and zero-point Energies= -401.820209
Sum of electronic and thermal Energies= -401.810015
Sum of electronic and thermal Enthalpies= -401.809071
Sum of electronic and thermal Free Energies= -401.855178
B3LYP/6-311++G(d,p)
49(singlet)：Total 189 basis functions and 48 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -2.518332 -0.042194 -0.000006
6 -1.177358 -0.010536 0.000000
6 -0.405831 1.251371 0.000005
1 -0.948753 2.186700 0.000011
6 0.954899 1.241016 -0.000001
1 1.495906 2.179610 0.000000
6 1.695987 0.037185 -0.000004
1 2.769430 -0.044734 -0.000005
7 0.973259 -1.108618 0.000000
1 1.486646 -1.981365 0.000002
6 -0.356567 -1.206514 0.000005
1 -0.772830 -2.201846 0.000008
------
Sum of electronic and zero-point Energies= -286.178080
Sum of electronic and thermal Energies= -286.172154
Sum of electronic and thermal Enthalpies= -286.171210
Sum of electronic and thermal Free Energies= -286.207725
B3LYP/6-311++G(d,p)
50(singlet)：Total 297 basis functions and 72 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -2.583946 0.458507 0.034851
6 -1.256932 0.203152 0.018233
6 -0.722188 -1.170812 -0.002157
6 -1.714086 -2.290207 -0.006485
1 -2.365325 -2.229382 0.875260
1 -2.375548 -2.213578 -0.879472
1 -1.227199 -3.267117 -0.018106
6 0.632758 -1.365901 -0.022119
1 1.013015 -2.382167 -0.035009
6 1.565833 -0.310448 -0.029499
6 3.054822 -0.461668 0.033325
1 3.432490 -0.551471 1.061085
1 3.371829 -1.357534 -0.505983
1 3.567455 0.388472 -0.430003
7 1.029082 0.937385 -0.014198
1 1.677196 1.717125 -0.020418
6 -0.272723 1.262418 0.002746
6 -0.682303 2.695490 -0.012305
1 -1.295486 2.911967 -0.896522
1 -1.305347 2.925290 0.861309
1 0.175935 3.373514 -0.012302
------
Sum of electronic and zero-point Energies= -404.087941
Sum of electronic and thermal Energies= -404.077153
Sum of electronic and thermal Enthalpies= -404.076209
Sum of electronic and thermal Free Energies= -404.123937
B3LYP/6-311++G(d,p)
51(singlet)：Total 333 basis functions and 80 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 2.274489 1.609871 0.068162
6 1.257525 0.717894 0.025141
6 1.501749 -0.727335 -0.003460
6 2.920012 -1.200271 -0.016977
1 3.445307 -0.827638 -0.905568
1 3.463390 -0.798616 0.848859
1 2.985865 -2.289975 -0.002294
6 0.423180 -1.564629 -0.017200
1 0.598381 -2.635347 -0.035505
6 -0.917448 -1.129616 0.004127
6 -2.060015 -2.105664 0.002841
1 -1.645953 -3.113394 -0.047546
1 -2.676852 -2.065427 0.910076
1 -2.731401 -1.996564 -0.857471
7 -1.125273 0.227258 0.008007
6 -2.513340 0.732815 0.024430
1 -2.786288 1.118835 -0.959179
1 -3.190374 -0.070275 0.288342
1 -2.609401 1.524598 0.763935
6 -0.126110 1.139525 -0.022269
6 -0.382532 2.614661 -0.047362
1 -1.334112 2.902988 -0.492341
1 -0.325085 3.052049 0.959381
1 0.418370 3.084440 -0.631343
------
Sum of electronic and zero-point Energies= -443.367941
Sum of electronic and thermal Energies= -443.355908
Sum of electronic and thermal Enthalpies= -443.354964
Sum of electronic and thermal Free Energies= -443.405123
B3LYP/6-311++G(d,p)
52(singlet)：Total 440 basis functions and 150 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.208669 -2.721045 -0.503543
6 0.141740 -1.369330 -0.421571
7 -1.066736 -0.597677 -0.377418
6 -2.285188 -1.212907 0.083036
9 -3.330608 -0.490421 -0.313339
9 -2.334431 -1.326564 1.416424
9 2.460501 -2.235949 0.048521
6 -0.710682 0.718000 -0.100179
7 -1.736052 1.783286 -0.063439
8 -2.168193 2.066324 1.034490
8 -2.061121 2.236933 -1.140352
6 0.625951 0.839975 -0.068715
7 1.357068 2.078527 -0.019721
8 0.689168 3.090885 0.152011
8 2.570936 2.014537 -0.136788
7 1.209474 -0.425325 -0.342897
6 2.504327 -0.885871 0.087368
9 -2.348052 -2.435595 -0.447370
9 3.479098 -0.489731 -0.718941
9 2.795549 -0.505523 1.335933
------
Sum of electronic and zero-point Energies= -1347.469013
Sum of electronic and thermal Energies= -1347.451707
Sum of electronic and thermal Enthalpies= -1347.450763
Sum of electronic and thermal Free Energies= -1347.516958
B3LYP/6-311++G(d,p)
53(singlet)：Total 194 basis functions and 741 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.245542 0.547394 -2.135142
6 -0.064913 0.232145 -0.901505
15 -1.225305 0.973152 0.464247
6 -2.925832 0.352401 0.093940
6 -3.346692 -0.998627 0.109838
6 -2.416758 -2.153484 0.385979
1 -1.541160 -2.131221 -0.267467
1 -2.060973 -2.140946 1.418408
1 -2.931592 -3.100737 0.216806
6 -4.685799 -1.291468 -0.156748
1 -5.001295 -2.330480 -0.145229
6 -5.623238 -0.301877 -0.449424
6 -7.068573 -0.650501 -0.703314
1 -7.643864 -0.622807 0.228768
1 -7.533431 0.055382 -1.395392
1 -7.169131 -1.655160 -1.120192
6 -5.185998 1.020808 -0.485317
1 -5.893391 1.806678 -0.731722
6 -3.860934 1.370796 -0.219497
6 -3.487917 2.837991 -0.306557
1 -3.101622 3.221120 0.640764
1 -2.720521 3.020064 -1.064311
1 -4.364288 3.429371 -0.577825
7 -0.618696 -0.028316 1.723573
6 0.469213 -0.666861 1.568661
6 1.184322 -1.333591 2.711858
1 2.214252 -0.969373 2.780438
1 0.665609 -1.131363 3.648736
1 1.238045 -2.414936 2.550162
15 1.114900 -0.978795 -0.175969
6 2.828673 -0.268221 -0.218299
6 3.819957 -1.125162 -0.759418
6 3.515928 -2.507111 -1.303556
1 2.766174 -2.475635 -2.097708
1 4.422937 -2.953331 -1.715536
1 3.132319 -3.180347 -0.532950
6 5.145694 -0.686847 -0.809815
1 5.898628 -1.351048 -1.222715
6 5.527597 0.573482 -0.355385
6 6.959273 1.037567 -0.455093
1 7.119335 1.603115 -1.379599
1 7.225239 1.692961 0.377656
1 7.652927 0.194027 -0.462286
6 4.538100 1.406435 0.166491
1 4.813356 2.393944 0.524628
6 3.199148 1.018387 0.244822
6 2.212624 2.005708 0.816659
1 1.407120 2.220826 0.111945
1 1.751278 1.639386 1.737519
1 2.710994 2.947185 1.052866
------
Sum of electronic and zero-point Energies= -1590.618888
Sum of electronic and thermal Energies= -1590.590399
Sum of electronic and thermal Enthalpies= -1590.589454
Sum of electronic and thermal Free Energies= -1590.680222
B3LYP/6-311++G(d,p)
54(singlet)：Total 217 basis functions and 52 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 0.272506 2.175108 0.266186
6 0.004750 0.927432 -0.063014
6 -1.485942 0.619072 -0.254382
1 -2.150746 1.301760 0.272657
1 -1.712597 0.662889 -1.323017
6 -1.539051 -0.828904 0.282213
1 -1.715515 -0.812696 1.359687
1 -2.344887 -1.401285 -0.181796
6 -0.144224 -1.416167 -0.014952
1 0.239889 -1.978862 0.845042
1 -0.145067 -2.088879 -0.879348
7 0.710785 -0.244219 -0.294267
6 2.120193 -0.308939 0.048657
1 2.552668 -1.220738 -0.368466
1 2.640983 0.544951 -0.389497
1 2.290391 -0.303209 1.136350
------
Sum of electronic and zero-point Energies= -288.590783
Sum of electronic and thermal Energies= -288.583431
Sum of electronic and thermal Enthalpies= -288.582487
Sum of electronic and thermal Free Energies= -288.622158
B3LYP/6-311++G(d,p)
55(singlet)：Total 289 basis functions and 68 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -0.136207 2.108587 -0.177152
6 -0.248463 0.807588 0.003881
6 1.055164 -0.041007 0.013729
6 2.222435 0.542529 -0.789962
1 2.598508 1.463475 -0.338677
1 3.045563 -0.178514 -0.815563
1 1.925353 0.765975 -1.816258
6 1.476325 -0.285309 1.475223
1 2.311855 -0.992477 1.506461
1 1.796671 0.647159 1.943843
1 0.655340 -0.696653 2.066266
6 0.492019 -1.338502 -0.634536
1 0.580896 -1.262054 -1.720842
1 1.060797 -2.214754 -0.313352
6 -0.991228 -1.410394 -0.233449
1 -1.618772 -1.694582 -1.087798
1 -1.180793 -2.131544 0.569444
7 -1.319531 -0.049942 0.227707
6 -2.675468 0.439702 0.062104
1 -3.377559 -0.300810 0.451443
1 -2.802633 1.362379 0.632805
1 -2.925955 0.642830 -0.990749
------
Sum of electronic and zero-point Energies= -367.184759
Sum of electronic and thermal Energies= -367.174604
Sum of electronic and thermal Enthalpies= -367.173659
Sum of electronic and thermal Free Energies= -367.219219
B3LYP/6-311++G(d,p)
56(singlet)：Total 327 basis functions and 82 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -1.381650 -2.167429 0.184281
6 -1.026178 -0.880871 0.024398
7 -1.985908 0.134254 -0.099534
6 -3.379605 -0.279806 -0.039278
1 -3.555994 -1.066296 -0.780944
1 -3.628473 -0.677400 0.952421
1 -4.026788 0.568121 -0.260937
6 -1.621428 1.460238 -0.022140
1 -2.451162 2.155689 -0.044715
6 -0.337102 1.864626 0.051508
1 -0.104844 2.920003 0.089793
6 0.729038 0.883635 0.034707
6 2.085338 1.253175 0.036451
1 2.338783 2.307825 0.061717
6 3.089028 0.296232 0.000589
1 4.128885 0.602792 0.004560
6 2.759095 -1.061248 -0.051287
1 3.539414 -1.812142 -0.090298
6 1.425603 -1.449831 -0.062806
1 1.172418 -2.502810 -0.119120
6 0.406046 -0.491312 -0.009046
------
Sum of electronic and zero-point Energies= -479.136085
Sum of electronic and thermal Energies= -479.126128
Sum of electronic and thermal Enthalpies= -479.125183
Sum of electronic and thermal Free Energies= -479.171766
B3LYP/6-311++G(d,p)
57(singlet)：Total 189 basis functions and 48 electrons
------
Atomic Coordinates (Angstroms)
Number X Y Z
------
6 -2.508634 0.000015 -0.000003
6 -1.183239 0.000094 0.000000