Entering Link 1 = C:\G03W\l1.exe PID= 3196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Benzene\vibrational freq\vibrationa freq input.chk -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- benzene frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06499 -0.90289 -0.00001 C -0.24957 -1.37362 -0.00007 C -1.31446 -0.47084 0.00006 C -1.06492 0.90298 -0.00001 C 0.24945 1.37364 -0.00006 C 1.3145 0.47074 0.00006 H 1.89326 -1.60538 0.00007 H -0.4435 -2.44224 -0.00008 H -2.33694 -0.83697 0.00015 H -1.89335 1.60526 -0.00001 H 0.44363 2.44221 -0.00002 H 2.3369 0.83712 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064993 -0.902887 -0.000005 2 6 0 -0.249567 -1.373619 -0.000067 3 6 0 -1.314463 -0.470841 0.000055 4 6 0 -1.064917 0.902976 -0.000008 5 6 0 0.249451 1.373637 -0.000061 6 6 0 1.314504 0.470735 0.000056 7 1 0 1.893255 -1.605381 0.000066 8 1 0 -0.443500 -2.442242 -0.000077 9 1 0 -2.336938 -0.836968 0.000147 10 1 0 -1.893351 1.605258 -0.000009 11 1 0 0.443633 2.442209 -0.000015 12 1 0 2.336895 0.837116 0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396301 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792429 2.418198 1.396297 0.000000 5 C 2.418196 2.792210 2.418249 1.396096 0.000000 6 C 1.396099 2.418256 2.792496 2.418362 1.396270 7 H 1.086055 2.155319 3.402446 3.878484 3.402446 8 H 2.155264 1.086078 2.155226 3.402447 3.878287 9 H 3.402570 2.155252 1.086050 2.155329 3.402379 10 H 3.878478 3.402313 2.155295 1.086049 2.155284 11 H 3.402316 3.878282 3.402464 2.155217 1.086072 12 H 2.155306 3.402519 3.878552 3.402449 2.155291 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402354 2.482088 0.000000 9 H 3.878546 4.299418 2.482340 0.000000 10 H 3.402569 4.964533 4.299340 2.482184 0.000000 11 H 2.155255 4.299347 4.964360 4.299369 2.482334 12 H 1.086056 2.482460 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482089 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066236 -0.901418 -0.000005 2 6 0 -0.247674 -1.373962 -0.000067 3 6 0 -1.313813 -0.472652 0.000055 4 6 0 -1.066161 0.901507 -0.000008 5 6 0 0.247558 1.373980 -0.000061 6 6 0 1.313854 0.472546 0.000056 7 1 0 1.895466 -1.602770 0.000066 8 1 0 -0.440133 -2.442851 -0.000077 9 1 0 -2.335782 -0.840188 0.000147 10 1 0 -1.895562 1.602647 -0.000009 11 1 0 0.440267 2.442818 -0.000015 12 1 0 2.335739 0.840336 0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912253 5.6904541 2.8454198 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663355572 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.258203915 A.U. after 11 cycles Convg = 0.3693D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775583D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 25 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55048 0.56116 0.59185 0.60125 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92470 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12958 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81493 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41498 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23530 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 1 1 C 1S 0.40760 -0.53139 0.21537 0.53456 -0.20639 2 2S 0.01987 -0.02634 0.01068 0.02690 -0.01039 3 2PX 0.00010 0.00007 0.00018 -0.00008 0.00019 4 2PY -0.00009 0.00008 0.00021 0.00017 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00258 0.00539 -0.00222 -0.01080 0.00418 7 3PX -0.00026 -0.00068 -0.00076 0.00152 -0.00161 8 3PY 0.00022 -0.00016 -0.00118 -0.00199 -0.00044 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 0.00507 -0.00210 -0.00477 0.00172 11 4YY -0.00400 0.00511 -0.00203 -0.00467 0.00193 12 4ZZ -0.00408 0.00516 -0.00209 -0.00507 0.00196 13 4XY -0.00006 0.00005 -0.00003 0.00003 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40407 -0.07766 0.56655 -0.08869 0.56765 17 2S 0.01969 -0.00385 0.02807 -0.00446 0.02856 18 2PX -0.00003 0.00029 0.00004 -0.00023 0.00000 19 2PY -0.00014 -0.00005 -0.00001 0.00001 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 0.00076 -0.00568 0.00180 -0.01143 22 3PX 0.00007 -0.00146 -0.00028 0.00151 -0.00023 23 3PY 0.00035 0.00031 -0.00037 0.00015 -0.00257 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00401 0.00077 -0.00548 0.00074 -0.00498 26 4YY -0.00391 0.00073 -0.00539 0.00083 -0.00504 27 4ZZ -0.00405 0.00075 -0.00550 0.00084 -0.00538 28 4XY 0.00002 0.00004 0.00003 -0.00012 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40474 0.45167 0.35343 -0.44654 -0.35887 32 2S 0.01972 0.02238 0.01752 -0.02246 -0.01806 33 2PX -0.00013 0.00006 -0.00008 -0.00008 -0.00017 34 2PY -0.00005 -0.00017 0.00022 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00453 -0.00361 0.00896 0.00724 37 3PX 0.00033 -0.00063 0.00013 0.00158 0.00193 38 3PY 0.00012 0.00076 -0.00121 0.00155 -0.00053 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 -0.00428 -0.00338 0.00401 0.00313 41 4YY -0.00401 -0.00438 -0.00339 0.00387 0.00321 42 4ZZ -0.00406 -0.00439 -0.00343 0.00423 0.00340 43 4XY 0.00004 0.00001 0.00005 -0.00004 0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 0.53233 -0.21623 0.53313 -0.20682 47 2S 0.01974 0.02638 -0.01072 0.02682 -0.01041 48 2PX -0.00010 0.00007 0.00018 0.00008 -0.00019 49 2PY 0.00009 0.00008 0.00021 -0.00017 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 -0.00539 0.00223 -0.01071 0.00417 52 3PX 0.00026 -0.00068 -0.00075 -0.00149 0.00161 53 3PY -0.00022 -0.00016 -0.00118 0.00196 0.00045 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 -0.00508 0.00210 -0.00475 0.00172 56 4YY -0.00398 -0.00512 0.00204 -0.00466 0.00193 57 4ZZ -0.00406 -0.00517 0.00210 -0.00505 0.00196 58 4XY -0.00006 -0.00005 0.00003 0.00003 -0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40293 0.08078 -0.56625 -0.08695 0.56775 62 2S 0.01963 0.00400 -0.02806 -0.00437 0.02856 63 2PX 0.00002 0.00029 0.00004 0.00023 0.00000 64 2PY 0.00014 -0.00005 -0.00001 -0.00001 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00250 -0.00080 0.00567 0.00172 -0.01141 67 3PX -0.00006 -0.00145 -0.00028 -0.00151 0.00023 68 3PY -0.00035 0.00032 -0.00037 -0.00011 0.00256 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 -0.00079 0.00548 0.00072 -0.00498 71 4YY -0.00390 -0.00075 0.00538 0.00081 -0.00504 72 4ZZ -0.00404 -0.00079 0.00550 0.00083 -0.00538 73 4XY 0.00002 -0.00004 -0.00003 -0.00012 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40632 -0.45050 -0.35440 -0.44858 -0.35679 77 2S 0.01980 -0.02233 -0.01757 -0.02257 -0.01795 78 2PX 0.00013 0.00006 -0.00008 0.00009 0.00017 79 2PY 0.00005 -0.00017 0.00022 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00453 0.00362 0.00905 0.00720 82 3PX -0.00032 -0.00063 0.00012 -0.00161 -0.00192 83 3PY -0.00012 0.00076 -0.00121 -0.00156 0.00054 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00427 0.00339 0.00403 0.00311 86 4YY -0.00402 0.00436 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0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00012 0.00000 0.00002 0.00000 0.00000 112 2S 0.00105 0.00008 -0.00004 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00131 -0.00072 0.00145 0.00000 0.00000 117 2S -0.00275 -0.00089 0.00036 0.00000 0.00000 118 3PX -0.00006 -0.00005 0.00003 0.00000 0.00000 119 3PY 0.00000 -0.00001 -0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 91 92 93 94 95 91 7 H 1S 0.22184 92 2S 0.12068 0.17049 93 3PX 0.00000 0.00000 0.00037 94 3PY 0.00000 0.00000 0.00000 0.00030 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00005 -0.00001 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22184 97 2S 0.12068 0.17050 98 3PX 0.00000 0.00000 0.00014 99 3PY 0.00000 0.00000 0.00000 0.00053 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 -0.00003 -0.00002 0.00000 103 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17047 103 3PX 0.00000 0.00000 0.00049 104 3PY 0.00000 0.00000 0.00000 0.00017 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12068 0.17049 108 3PX 0.00000 0.00000 0.00037 109 3PY 0.00000 0.00000 0.00000 0.00030 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00005 -0.00001 0.00000 113 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00003 -0.00002 0.00000 118 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22184 117 2S 0.12067 0.17047 118 3PX 0.00000 0.00000 0.00049 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.75216 4 2PY 0.75485 5 2PZ 0.56284 6 3S 0.50813 7 3PX 0.19372 8 3PY 0.18541 9 3PZ 0.42622 10 4XX -0.00062 11 4YY -0.00068 12 4ZZ -0.02442 13 4XY 0.01352 14 4XZ 0.00376 15 4YZ 0.00443 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.76090 19 2PY 0.74611 20 2PZ 0.56285 21 3S 0.50815 22 3PX 0.16623 23 3PY 0.21294 24 3PZ 0.42622 25 4XX 0.00032 26 4YY 0.00068 27 4ZZ -0.02442 28 4XY 0.01122 29 4XZ 0.00598 30 4YZ 0.00222 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74744 34 2PY 0.75958 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.20877 38 3PY 0.17041 39 3PZ 0.42621 40 4XX 0.00027 41 4YY -0.00004 42 4ZZ -0.02442 43 4XY 0.01199 44 4XZ 0.00256 45 4YZ 0.00564 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.75223 49 2PY 0.75478 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.19367 53 3PY 0.18546 54 3PZ 0.42622 55 4XX -0.00061 56 4YY -0.00068 57 4ZZ -0.02442 58 4XY 0.01351 59 4XZ 0.00377 60 4YZ 0.00443 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.76092 64 2PY 0.74609 65 2PZ 0.56285 66 3S 0.50815 67 3PX 0.16621 68 3PY 0.21296 69 3PZ 0.42621 70 4XX 0.00032 71 4YY 0.00068 72 4ZZ -0.02442 73 4XY 0.01122 74 4XZ 0.00598 75 4YZ 0.00222 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74740 79 2PY 0.75962 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.20881 83 3PY 0.17038 84 3PZ 0.42621 85 4XX 0.00026 86 4YY -0.00004 87 4ZZ -0.02442 88 4XY 0.01199 89 4XZ 0.00255 90 4YZ 0.00564 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00558 94 3PY 0.00455 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36399 98 3PX 0.00214 99 3PY 0.00799 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36396 103 3PX 0.00747 104 3PY 0.00266 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00558 109 3PY 0.00455 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36399 113 3PX 0.00214 114 3PY 0.00799 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36396 118 3PX 0.00747 119 3PY 0.00266 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803142 0.549449 -0.035807 -0.040529 -0.035809 0.549609 2 C 0.549449 4.803203 0.549631 -0.035810 -0.040542 -0.035808 3 C -0.035807 0.549631 4.803188 0.549449 -0.035807 -0.040522 4 C -0.040529 -0.035810 0.549449 4.803136 0.549613 -0.035807 5 C -0.035809 -0.040542 -0.035807 0.549613 4.803199 0.549469 6 C 0.549609 -0.035808 -0.040522 -0.035807 0.549469 4.803191 7 H 0.368555 -0.042252 0.004828 0.000601 0.004829 -0.042258 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042247 0.368571 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042260 0.368556 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368562 -0.042256 12 H -0.042247 0.004828 0.000600 0.004828 -0.042248 0.368571 7 8 9 10 11 12 1 C 0.368555 -0.042254 0.004828 0.000601 0.004830 -0.042247 2 C -0.042252 0.368561 -0.042247 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368571 -0.042260 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368556 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368562 -0.042248 6 C -0.042258 0.004829 0.000600 0.004828 -0.042256 0.368571 7 H 0.634547 -0.006454 -0.000189 0.000016 -0.000189 -0.006451 8 H -0.006454 0.634557 -0.006457 -0.000189 0.000016 -0.000189 9 H -0.000189 -0.006457 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000016 -0.000189 -0.006452 0.634548 -0.006454 -0.000189 11 H -0.000189 0.000016 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006451 -0.000189 0.000016 -0.000189 -0.006457 0.634507 Mulliken atomic charges: 1 1 C -0.084366 2 C -0.084444 3 C -0.084447 4 C -0.084363 5 C -0.084444 6 C -0.084446 7 H 0.084419 8 H 0.084405 9 H 0.084431 10 H 0.084419 11 H 0.084404 12 H 0.084432 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000053 2 C -0.000039 3 C -0.000016 4 C 0.000056 5 C -0.000040 6 C -0.000014 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.015347 2 C -0.015199 3 C -0.015202 4 C -0.015350 5 C -0.015199 6 C -0.015201 7 H 0.015246 8 H 0.015238 9 H 0.015265 10 H 0.015247 11 H 0.015238 12 H 0.015265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000101 2 C 0.000039 3 C 0.000062 4 C -0.000102 5 C 0.000039 6 C 0.000064 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4737 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0014 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6825 YYYY= -270.6702 ZZZZ= -39.8986 XXXY= 0.0022 XXXZ= -0.0006 YYYX= -0.0022 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4065 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663355572D+02 E-N=-9.439044201679D+02 KE= 2.299468183571D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18792 15.87032 2 (A)--O -10.18766 15.87547 3 (A)--O -10.18766 15.87547 4 (A)--O -10.18711 15.88536 5 (A)--O -10.18710 15.88536 6 (A)--O -10.18684 15.89348 7 (A)--O -0.84677 1.49050 8 (A)--O -0.74006 1.60543 9 (A)--O -0.74004 1.60542 10 (A)--O -0.59741 1.46453 11 (A)--O -0.59740 1.46450 12 (A)--O -0.51794 0.93683 13 (A)--O -0.45822 1.30200 14 (A)--O -0.43854 1.44649 15 (A)--O -0.41658 1.21208 16 (A)--O -0.41655 1.21215 17 (A)--O -0.35998 0.93232 18 (A)--O -0.33963 1.39030 19 (A)--O -0.33960 1.39030 20 (A)--O -0.24692 1.11755 21 (A)--O -0.24691 1.11757 22 (A)--V 0.00267 1.35246 23 (A)--V 0.00268 1.35246 24 (A)--V 0.09118 0.90893 25 (A)--V 0.14516 0.95670 26 (A)--V 0.14517 0.95670 27 (A)--V 0.16190 1.64030 28 (A)--V 0.18187 1.21244 29 (A)--V 0.18188 1.21238 30 (A)--V 0.19075 1.13140 31 (A)--V 0.30073 1.47295 32 (A)--V 0.30074 1.47288 33 (A)--V 0.31820 1.52558 34 (A)--V 0.31823 1.52546 35 (A)--V 0.46726 1.45898 36 (A)--V 0.52700 1.99361 37 (A)--V 0.54835 2.90808 38 (A)--V 0.55048 1.68136 39 (A)--V 0.56116 1.93599 40 (A)--V 0.59185 1.50617 41 (A)--V 0.60125 2.48878 42 (A)--V 0.60126 2.48886 43 (A)--V 0.60154 2.04008 44 (A)--V 0.60154 2.04007 45 (A)--V 0.62466 1.98152 46 (A)--V 0.62468 1.98153 47 (A)--V 0.66712 2.20300 48 (A)--V 0.66713 2.20298 49 (A)--V 0.74251 2.25031 50 (A)--V 0.81989 2.60161 51 (A)--V 0.81991 2.60161 52 (A)--V 0.82633 2.91859 53 (A)--V 0.84426 2.38143 54 (A)--V 0.84429 2.38149 55 (A)--V 0.92470 2.49317 56 (A)--V 0.93699 2.43458 57 (A)--V 0.93702 2.43469 58 (A)--V 0.95846 2.93927 59 (A)--V 1.07892 2.07525 60 (A)--V 1.07893 2.07531 61 (A)--V 1.12958 2.25849 62 (A)--V 1.12965 2.25852 63 (A)--V 1.20180 2.35848 64 (A)--V 1.26174 2.39647 65 (A)--V 1.30038 2.36340 66 (A)--V 1.40664 2.49128 67 (A)--V 1.40669 2.49131 68 (A)--V 1.42836 2.55556 69 (A)--V 1.42840 2.55560 70 (A)--V 1.43161 2.47899 71 (A)--V 1.43166 2.47902 72 (A)--V 1.75003 2.89399 73 (A)--V 1.75784 3.06853 74 (A)--V 1.81493 3.08813 75 (A)--V 1.88215 2.98374 76 (A)--V 1.92375 3.29962 77 (A)--V 1.92380 3.29964 78 (A)--V 1.96914 3.30765 79 (A)--V 1.96916 3.30760 80 (A)--V 1.97802 3.02264 81 (A)--V 1.97805 3.02268 82 (A)--V 2.02384 2.96608 83 (A)--V 2.07416 3.34737 84 (A)--V 2.07420 3.34738 85 (A)--V 2.29652 3.51572 86 (A)--V 2.29658 3.51571 87 (A)--V 2.35669 3.48475 88 (A)--V 2.35672 3.48476 89 (A)--V 2.36699 3.25180 90 (A)--V 2.41104 3.27225 91 (A)--V 2.41494 3.34269 92 (A)--V 2.41498 3.34283 93 (A)--V 2.44330 3.81392 94 (A)--V 2.44333 3.81399 95 (A)--V 2.49463 4.09160 96 (A)--V 2.49466 4.09160 97 (A)--V 2.52598 3.84923 98 (A)--V 2.59338 3.75316 99 (A)--V 2.60037 3.59433 100 (A)--V 2.60040 3.59440 101 (A)--V 2.65790 3.92617 102 (A)--V 2.77198 3.82642 103 (A)--V 2.81150 4.24960 104 (A)--V 2.81152 4.24942 105 (A)--V 3.04930 4.43731 106 (A)--V 3.04935 4.43746 107 (A)--V 3.19267 5.01300 108 (A)--V 3.23530 4.84903 109 (A)--V 3.24816 4.86889 110 (A)--V 3.24817 4.86889 111 (A)--V 3.39481 4.94641 112 (A)--V 3.50923 5.39753 113 (A)--V 3.50929 5.39772 114 (A)--V 3.95294 5.92663 115 (A)--V 4.13050 10.11675 116 (A)--V 4.16186 10.14999 117 (A)--V 4.16188 10.14996 118 (A)--V 4.43905 9.90880 119 (A)--V 4.43907 9.90870 120 (A)--V 4.83094 10.08111 Total kinetic energy from orbitals= 2.299468183571D+02 Exact polarizability: 71.766 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.408 -0.002 119.397 0.000 0.000 32.010 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: benzene frequency Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21874 4 C 1 S Ryd( 4S) 0.00003 4.03389 5 C 1 px Val( 2p) 1.14300 -0.04045 6 C 1 px Ryd( 3p) 0.00485 0.94728 7 C 1 py Val( 2p) 1.12068 -0.03727 8 C 1 py Ryd( 3p) 0.00471 0.87619 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00075 2.58128 12 C 1 dxz Ryd( 3d) 0.00039 1.92585 13 C 1 dyz Ryd( 3d) 0.00042 1.93356 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.46062 15 C 1 dz2 Ryd( 3d) 0.00037 2.35780 16 C 2 S Cor( 1S) 1.99910 -10.04018 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21870 19 C 2 S Ryd( 4S) 0.00003 4.03394 20 C 2 px Val( 2p) 1.06869 -0.02988 21 C 2 px Ryd( 3p) 0.00437 0.71096 22 C 2 py Val( 2p) 1.19501 -0.04784 23 C 2 py Ryd( 3p) 0.00519 1.11256 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62619 26 C 2 dxy Ryd( 3d) 0.00063 2.47260 27 C 2 dxz Ryd( 3d) 0.00051 1.95117 28 C 2 dyz Ryd( 3d) 0.00031 1.90824 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.56931 30 C 2 dz2 Ryd( 3d) 0.00037 2.35776 31 C 3 S Cor( 1S) 1.99910 -10.04018 32 C 3 S Val( 2S) 0.96397 -0.16541 33 C 3 S Ryd( 3S) 0.00055 1.21887 34 C 3 S Ryd( 4S) 0.00003 4.03375 35 C 3 px Val( 2p) 1.18383 -0.04625 36 C 3 px Ryd( 3p) 0.00512 1.07691 37 C 3 py Val( 2p) 1.07988 -0.03148 38 C 3 py Ryd( 3p) 0.00445 0.74652 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00067 2.50891 42 C 3 dxz Ryd( 3d) 0.00033 1.91211 43 C 3 dyz Ryd( 3d) 0.00049 1.94732 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.53304 45 C 3 dz2 Ryd( 3d) 0.00037 2.35781 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96398 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21876 49 C 4 S Ryd( 4S) 0.00003 4.03387 50 C 4 px Val( 2p) 1.14308 -0.04045 51 C 4 px Ryd( 3p) 0.00485 0.94741 52 C 4 py Val( 2p) 1.12060 -0.03726 53 C 4 py Ryd( 3p) 0.00471 0.87606 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00075 2.58125 57 C 4 dxz Ryd( 3d) 0.00039 1.92596 58 C 4 dyz Ryd( 3d) 0.00042 1.93345 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.46067 60 C 4 dz2 Ryd( 3d) 0.00037 2.35780 61 C 5 S Cor( 1S) 1.99910 -10.04018 62 C 5 S Val( 2S) 0.96397 -0.16541 63 C 5 S Ryd( 3S) 0.00055 1.21871 64 C 5 S Ryd( 4S) 0.00003 4.03392 65 C 5 px Val( 2p) 1.06872 -0.02988 66 C 5 px Ryd( 3p) 0.00437 0.71101 67 C 5 py Val( 2p) 1.19498 -0.04784 68 C 5 py Ryd( 3p) 0.00519 1.11252 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62619 71 C 5 dxy Ryd( 3d) 0.00063 2.47268 72 C 5 dxz Ryd( 3d) 0.00051 1.95121 73 C 5 dyz Ryd( 3d) 0.00031 1.90821 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.56925 75 C 5 dz2 Ryd( 3d) 0.00037 2.35776 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96397 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21887 79 C 6 S Ryd( 4S) 0.00003 4.03376 80 C 6 px Val( 2p) 1.18377 -0.04625 81 C 6 px Ryd( 3p) 0.00512 1.07683 82 C 6 py Val( 2p) 1.07993 -0.03148 83 C 6 py Ryd( 3p) 0.00445 0.74660 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00067 2.50902 87 C 6 dxz Ryd( 3d) 0.00033 1.91204 88 C 6 dyz Ryd( 3d) 0.00049 1.94739 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.53291 90 C 6 dz2 Ryd( 3d) 0.00037 2.35781 91 H 7 S Val( 1S) 0.76003 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00027 2.82577 94 H 7 py Ryd( 2p) 0.00021 2.74461 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09827 97 H 8 S Ryd( 2S) 0.00083 0.57222 98 H 8 px Ryd( 2p) 0.00007 2.55602 99 H 8 py Ryd( 2p) 0.00041 3.01435 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00038 2.97373 104 H 9 py Ryd( 2p) 0.00010 2.59666 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76003 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57219 108 H 10 px Ryd( 2p) 0.00027 2.82590 109 H 10 py Ryd( 2p) 0.00021 2.74450 110 H 10 pz Ryd( 2p) 0.00012 2.23656 111 H 11 S Val( 1S) 0.76003 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57222 113 H 11 px Ryd( 2p) 0.00007 2.55607 114 H 11 py Ryd( 2p) 0.00041 3.01432 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00038 2.97365 119 H 12 py Ryd( 2p) 0.00010 2.59673 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23852 1.99910 4.22610 0.01331 6.23852 C 2 -0.23855 1.99910 4.22613 0.01331 6.23855 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23852 1.99910 4.22610 0.01331 6.23852 C 5 -0.23855 1.99910 4.22613 0.01331 6.23855 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76003 0.00144 0.76146 H 8 0.23853 0.00000 0.76003 0.00144 0.76147 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76003 0.00144 0.76146 H 11 0.23853 0.00000 0.76003 0.00144 0.76147 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91690 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91690 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7893% of 42) Natural Rydberg Basis 0.08847 ( 0.2107% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 8(2) 1.60 40.10804 1.89196 6 14 0 1 1 3 0.44 9(3) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 10(1) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 11(2) 1.50 40.10804 1.89196 6 14 0 1 1 3 0.44 12(3) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 13(1) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.78011 ( 95.934% of 30) ================== ============================ Total Lewis 40.77475 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05995 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22525 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7493 -0.0046 -0.2913 -0.0354 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0137 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7632 0.0261 0.2527 -0.0243 0.0000 0.0000 0.0117 0.0000 0.0000 0.0118 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1628 0.0341 0.7873 0.0105 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1222 0.0283 -0.7946 -0.0217 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0149 -0.0109 3. (1.66532) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0067 0.0183 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0127 -0.0148 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6405 -0.0111 -0.5417 0.0094 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0028 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0174 0.0147 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.6270 -0.0330 0.5031 -0.0137 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0012 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6004 -0.0080 -0.5346 -0.0348 -0.0001 0.0000 -0.0160 0.0000 0.0000 0.0043 -0.0109 6. (1.66534) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0065 0.0184 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0192 -0.0033 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.1487 -0.0026 0.8256 -0.0144 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0156 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0040 -0.0224 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.1223 -0.0283 0.7946 0.0217 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0149 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1628 -0.0341 -0.7873 -0.0104 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0160 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7893 -0.0137 0.2839 -0.0049 -0.0001 0.0000 -0.0106 0.0000 0.0000 -0.0128 0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0214 -0.0077 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7493 0.0046 0.2914 0.0354 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0137 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7632 -0.0261 -0.2526 0.0243 0.0000 0.0000 0.0117 0.0000 0.0000 0.0118 -0.0109 11. (1.66533) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0192 -0.0036 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0125 -0.0150 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6406 -0.0111 -0.5416 0.0094 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0028 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0174 0.0147 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.6270 0.0330 -0.5032 0.0137 0.0001 0.0000 -0.0165 0.0000 0.0000 0.0012 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6005 0.0080 0.5346 0.0348 -0.0001 0.0000 -0.0160 0.0000 0.0000 0.0043 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.1488 -0.0026 0.8256 -0.0144 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0156 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0040 -0.0224 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7893 -0.0137 0.2840 -0.0049 0.0000 0.0000 0.0106 0.0000 0.0000 0.0128 -0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0214 -0.0077 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.27( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0230 0.7340 -0.0194 -0.6210 0.0000 0.0000 0.2598 0.0000 0.0000 -0.0438 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 -0.0001 0.0000 -0.0255 0.6402 -0.0301 0.7568 0.0000 0.0002 0.0211 0.0000 0.0000 0.1244 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.17( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1265 -0.0001 0.6057 0.7855 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0081 0.9339 0.0000 -0.3397 0.1116 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0153 -0.0130 0.0130 0.0110 0.0000 0.0000 -0.1762 -0.0002 -0.0002 0.0306 0.0359 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0634 0.0116 -0.0054 -0.1703 -0.0297 -0.9463 0.0000 0.0001 -0.0920 0.0000 0.0000 0.2469 0.0306 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0388 0.9756 0.0070 -0.1756 0.0000 -0.0001 -0.1182 0.0000 0.0000 -0.0442 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0001 -0.9673 0.2197 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0081 -0.9338 0.0000 -0.1909 -0.3024 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 0.0035 0.0028 0.0197 0.0169 0.0000 0.0001 0.0628 0.0002 0.0001 -0.1674 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 41. (0.00001) RY*(10) C 2 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0284 -0.9048 -0.0102 -0.3252 0.0000 0.0000 -0.1679 0.0000 0.0000 -0.2031 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0004 0.0000 0.0134 -0.3353 -0.0371 0.9328 0.0000 0.0001 -0.0971 0.0000 0.0000 0.0805 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0001 -0.3774 0.9173 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0081 0.9339 0.0000 0.2665 0.2384 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 0.0188 0.0161 0.0068 0.0054 0.0000 -0.0001 0.1141 0.0000 -0.0002 0.1377 0.0359 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.27( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0230 -0.7343 0.0195 0.6207 0.0000 0.0000 0.2598 0.0000 0.0000 -0.0438 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 0.0255 -0.6399 0.0301 -0.7570 0.0000 0.0002 0.0209 0.0000 0.0000 0.1244 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.30( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 -0.0001 -0.6738 -0.7280 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0081 -0.9339 0.0000 -0.1666 0.3163 -0.0001 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0153 0.0133 -0.0129 -0.0108 0.0000 0.0001 -0.1764 0.0002 0.0002 0.0296 0.0359 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 6.80%)p 1.05( 7.12%)d12.67( 86.09%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0634 0.0116 0.0053 0.1707 0.0297 0.9462 0.0000 0.0000 -0.0920 0.0000 0.0000 0.2469 0.0306 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0388 0.9755 0.0070 -0.1759 0.0000 0.0001 0.1183 0.0000 0.0000 0.0439 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.52( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0001 0.9832 -0.1320 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.0728 -0.3500 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0036 -0.0032 -0.0197 -0.0169 0.0000 0.0001 0.0619 -0.0001 0.0000 -0.1678 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 71. (0.00001) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0284 0.9046 0.0102 0.3256 0.0000 0.0000 -0.1679 0.0000 0.0000 -0.2031 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 -0.3357 -0.0371 0.9327 0.0000 -0.0001 0.0973 0.0000 0.0000 -0.0803 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.44( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0001 0.2935 -0.9475 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0081 0.9339 0.0000 -0.3572 0.0137 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0188 -0.0160 -0.0068 -0.0057 0.0000 0.0000 0.1134 0.0000 0.0001 0.1383 0.0359 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.60%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0061 0.0051 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0001 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0014 0.0078 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0075 0.0027 0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0001 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0060 -0.0052 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0014 -0.0078 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0075 -0.0026 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0001 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7493 -0.0046 -0.2913 -0.0354 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0137 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7632 0.0261 0.2527 -0.0243 0.0000 0.0000 0.0117 0.0000 0.0000 0.0118 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1628 0.0341 0.7873 0.0105 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1222 0.0283 -0.7946 -0.0217 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0149 -0.0109 108. (0.33241) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0067 0.0183 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0127 -0.0148 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6405 0.0111 0.5417 -0.0094 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0028 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0174 -0.0147 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.6270 0.0330 -0.5031 0.0137 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0012 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.6004 0.0080 0.5346 0.0348 0.0001 0.0000 0.0160 0.0000 0.0000 -0.0043 0.0109 111. (0.33240) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0065 -0.0184 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0192 0.0033 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.1487 0.0026 -0.8256 0.0144 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0156 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0040 0.0224 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.1223 0.0283 -0.7946 -0.0217 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0149 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1628 0.0341 0.7873 0.0104 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0160 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7893 0.0137 -0.2839 0.0049 0.0001 0.0000 0.0106 0.0000 0.0000 0.0128 -0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0214 0.0077 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7493 0.0046 0.2914 0.0354 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0137 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7632 -0.0261 -0.2526 0.0243 0.0000 0.0000 0.0117 0.0000 0.0000 0.0118 -0.0109 116. (0.33241) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0192 -0.0036 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0125 -0.0150 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6406 0.0111 0.5416 -0.0094 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0028 -0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0174 -0.0147 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.6270 -0.0330 0.5032 -0.0137 -0.0001 0.0000 0.0165 0.0000 0.0000 -0.0012 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.6005 -0.0080 -0.5346 -0.0348 0.0001 0.0000 0.0160 0.0000 0.0000 -0.0043 0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.1488 0.0026 -0.8256 0.0144 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0156 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0040 0.0224 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7893 0.0137 -0.2840 0.0049 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0128 0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0214 0.0077 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 199.8 90.0 203.4 3.6 90.0 16.1 3.6 2. BD ( 1) C 1 - C 6 90.0 79.8 90.0 76.1 3.7 90.0 263.4 3.7 3. BD ( 2) C 1 - C 6 90.0 79.8 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 139.8 90.0 143.4 3.6 90.0 316.1 3.7 6. BD ( 2) C 2 - C 3 90.0 139.8 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 79.8 90.0 83.4 3.7 90.0 256.1 3.7 10. BD ( 1) C 4 - C 5 90.0 19.8 90.0 23.4 3.7 90.0 196.1 3.6 11. BD ( 2) C 4 - C 5 90.0 19.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 319.8 90.0 323.4 3.6 90.0 136.1 3.7 108. BD*( 2) C 1 - C 6 90.0 79.8 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 139.8 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 19.8 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.57 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68184 110(g),107(g),120(v),114(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 118(g),106(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66532 -0.23794 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68202 106(g),113(g),117(v),109(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51233 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68200 118(g),113(g),114(v),120(v) 73(v),43(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),109(v),117(v) 53(v),23(v),120(g),119(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51233 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51236 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04057 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04056 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04056 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04056 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04056 23(v),63(v),115(v),106(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27869 23. RY*( 2) C 1 0.00273 0.71506 24. RY*( 3) C 1 0.00061 1.93049 25. RY*( 4) C 1 0.00040 0.76550 26. RY*( 5) C 1 0.00023 1.11039 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50293 29. RY*( 8) C 1 0.00001 2.43640 30. RY*( 9) C 1 0.00000 1.79046 31. RY*( 10) C 1 0.00001 2.98781 32. RY*( 1) C 2 0.00483 1.27868 33. RY*( 2) C 2 0.00273 0.71513 34. RY*( 3) C 2 0.00061 1.93049 35. RY*( 4) C 2 0.00040 0.76558 36. RY*( 5) C 2 0.00023 1.11021 37. RY*( 6) C 2 0.00010 2.42551 38. RY*( 7) C 2 0.00005 3.50334 39. RY*( 8) C 2 0.00001 2.43638 40. RY*( 9) C 2 0.00000 1.79038 41. RY*( 10) C 2 0.00001 2.98762 42. RY*( 1) C 3 0.00483 1.27868 43. RY*( 2) C 3 0.00273 0.71504 44. RY*( 3) C 3 0.00061 1.93048 45. RY*( 4) C 3 0.00040 0.76552 46. RY*( 5) C 3 0.00023 1.11042 47. RY*( 6) C 3 0.00010 2.42559 48. RY*( 7) C 3 0.00005 3.50316 49. RY*( 8) C 3 0.00001 2.57131 50. RY*( 9) C 3 0.00000 1.79046 51. RY*( 10) C 3 0.00001 2.85264 52. RY*( 1) C 4 0.00483 1.27869 53. RY*( 2) C 4 0.00273 0.71506 54. RY*( 3) C 4 0.00061 1.93054 55. RY*( 4) C 4 0.00040 0.76545 56. RY*( 5) C 4 0.00023 1.11039 57. RY*( 6) C 4 0.00010 2.42556 58. RY*( 7) C 4 0.00005 3.50292 59. RY*( 8) C 4 0.00001 2.43746 60. RY*( 9) C 4 0.00000 1.79047 61. RY*( 10) C 4 0.00001 2.98677 62. RY*( 1) C 5 0.00483 1.27868 63. RY*( 2) C 5 0.00273 0.71513 64. RY*( 3) C 5 0.00061 1.93065 65. RY*( 4) C 5 0.00040 0.76543 66. RY*( 5) C 5 0.00023 1.11021 67. RY*( 6) C 5 0.00010 2.42551 68. RY*( 7) C 5 0.00005 3.50336 69. RY*( 8) C 5 0.00001 2.43639 70. RY*( 9) C 5 0.00000 1.79038 71. RY*( 10) C 5 0.00001 2.98761 72. RY*( 1) C 6 0.00483 1.27868 73. RY*( 2) C 6 0.00273 0.71504 74. RY*( 3) C 6 0.00061 1.93058 75. RY*( 4) C 6 0.00040 0.76541 76. RY*( 5) C 6 0.00023 1.11044 77. RY*( 6) C 6 0.00010 2.42558 78. RY*( 7) C 6 0.00005 3.50314 79. RY*( 8) C 6 0.00001 2.57132 80. RY*( 9) C 6 0.00000 1.79046 81. RY*( 10) C 6 0.00001 2.85264 82. RY*( 1) H 7 0.00083 0.57369 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54065 85. RY*( 4) H 7 0.00001 3.02224 86. RY*( 1) H 8 0.00083 0.57372 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54066 89. RY*( 4) H 8 0.00001 3.02219 90. RY*( 1) H 9 0.00083 0.57367 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02225 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23656 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02225 98. RY*( 1) H 11 0.00083 0.57372 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54067 101. RY*( 4) H 11 0.00001 3.02221 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54064 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58804 107. BD*( 1) C 1 - C 6 0.01576 0.58831 108. BD*( 2) C 1 - C 6 0.33241 0.04294 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48659 110. BD*( 1) C 2 - C 3 0.01576 0.58836 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58803 114. BD*( 1) C 3 - H 9 0.01225 0.48660 115. BD*( 1) C 4 - C 5 0.01576 0.58833 116. BD*( 2) C 4 - C 5 0.33241 0.04295 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48660 118. BD*( 1) C 5 - C 6 0.01576 0.58808 119. BD*( 1) C 5 - H 11 0.01225 0.48656 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77475 ( 97.0827%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05995 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -18.2406 -15.6205 -10.6155 -0.0008 -0.0004 0.0009 Low frequencies --- 413.7903 414.4364 620.8210 Diagonal vibrational polarizability: 0.2794176 0.2793684 4.1566732 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 413.7902 414.4364 620.8205 Red. masses -- 2.9405 2.9433 6.0707 Frc consts -- 0.2966 0.2978 1.3786 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.19 0.25 -0.25 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.16 0.09 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.18 0.19 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.25 0.25 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.16 -0.09 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.18 -0.19 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.42 0.30 -0.20 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.07 -0.19 0.15 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.28 -0.08 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.42 -0.30 0.20 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.07 0.19 -0.15 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.28 0.08 0.00 4 5 6 A A A Frequencies -- 620.9221 693.3451 718.2441 Red. masses -- 6.0705 1.0848 3.8750 Frc consts -- 1.3789 0.3073 1.1778 IR Inten -- 0.0000 74.2525 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.01 0.34 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.29 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.15 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.01 -0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.29 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.09 -0.21 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.13 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.21 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.09 0.21 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.13 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.21 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.3256 864.4735 973.7594 Red. masses -- 1.2476 1.2475 1.3596 Frc consts -- 0.5491 0.5493 0.7596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.06 2 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.10 3 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.04 4 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.06 5 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.10 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.04 7 1 0.00 0.00 -0.27 0.00 0.00 0.50 0.00 0.00 -0.35 8 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.56 9 1 0.00 0.00 -0.30 0.00 0.00 -0.48 0.00 0.00 -0.22 10 1 0.00 0.00 0.27 0.00 0.00 -0.50 0.00 0.00 -0.35 11 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.56 12 1 0.00 0.00 0.30 0.00 0.00 0.48 0.00 0.00 -0.22 10 11 12 A A A Frequencies -- 974.0933 1012.6514 1017.9226 Red. masses -- 1.3590 1.2232 6.5554 Frc consts -- 0.7598 0.7391 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.06 0.22 -0.19 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 0.05 0.29 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.27 -0.10 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.22 -0.19 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 0.05 0.29 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.27 -0.10 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.40 0.22 -0.19 0.00 8 1 0.00 0.00 0.08 0.00 0.00 -0.40 0.05 0.28 0.00 9 1 0.00 0.00 -0.53 0.00 0.00 0.40 -0.27 -0.10 0.00 10 1 0.00 0.00 0.45 0.00 0.00 -0.40 0.22 -0.19 0.00 11 1 0.00 0.00 0.08 0.00 0.00 0.40 0.05 0.28 0.00 12 1 0.00 0.00 -0.53 0.00 0.00 -0.40 -0.27 -0.10 0.00 13 14 15 A A A Frequencies -- 1019.9302 1066.0806 1066.4554 Red. masses -- 6.0153 1.6857 1.6852 Frc consts -- 3.6868 1.1288 1.1292 IR Inten -- 0.0000 3.3841 3.3905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.18 0.00 -0.02 -0.08 0.00 -0.10 0.05 0.00 2 6 0.05 0.27 0.00 -0.04 0.09 0.00 0.07 0.07 0.00 3 6 0.26 0.09 0.00 0.11 0.02 0.00 0.00 -0.08 0.00 4 6 0.21 -0.18 0.00 -0.02 -0.08 0.00 -0.10 0.05 0.00 5 6 -0.05 -0.27 0.00 -0.04 0.09 0.00 0.07 0.07 0.00 6 6 -0.26 -0.09 0.00 0.11 0.02 0.00 0.00 -0.08 0.00 7 1 -0.23 0.19 0.00 -0.31 -0.42 0.00 -0.20 -0.04 0.00 8 1 0.05 0.30 0.00 -0.38 0.16 0.00 0.38 0.02 0.00 9 1 0.28 0.10 0.00 0.16 -0.07 0.00 0.15 -0.51 0.00 10 1 0.23 -0.19 0.00 -0.31 -0.42 0.00 -0.20 -0.04 0.00 11 1 -0.05 -0.30 0.00 -0.38 0.16 0.00 0.38 0.02 0.00 12 1 -0.28 -0.10 0.00 0.16 -0.07 0.00 0.15 -0.51 0.00 16 17 18 A A A Frequencies -- 1179.2760 1202.1386 1202.3347 Red. masses -- 1.0793 1.1338 1.1344 Frc consts -- 0.8844 0.9654 0.9662 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.04 0.04 0.00 2 6 0.03 -0.01 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 0.00 4 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.04 -0.04 0.00 5 6 0.03 -0.01 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 7 1 -0.26 -0.31 0.00 -0.19 -0.23 0.00 0.32 0.38 0.00 8 1 0.40 -0.07 0.00 0.57 -0.10 0.00 0.01 0.00 0.00 9 1 -0.14 0.38 0.00 -0.09 0.26 0.00 -0.17 0.47 0.00 10 1 -0.26 -0.31 0.00 0.19 0.23 0.00 -0.32 -0.37 0.00 11 1 0.40 -0.07 0.00 -0.57 0.10 0.00 -0.01 0.00 0.00 12 1 -0.14 0.38 0.00 0.09 -0.26 0.00 0.17 -0.47 0.00 19 20 21 A A A Frequencies -- 1355.9450 1380.2535 1524.0617 Red. masses -- 6.7079 1.2476 2.0361 Frc consts -- 7.2665 1.4003 2.7864 IR Inten -- 0.0000 0.0000 6.6416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.22 0.00 -0.04 -0.05 0.00 0.07 0.13 0.00 2 6 0.29 -0.05 0.00 -0.06 0.01 0.00 0.10 -0.08 0.00 3 6 -0.10 0.28 0.00 -0.02 0.06 0.00 -0.10 0.00 0.00 4 6 -0.19 -0.22 0.00 0.04 0.05 0.00 0.07 0.13 0.00 5 6 0.29 -0.05 0.00 0.06 -0.01 0.00 0.10 -0.08 0.00 6 6 -0.10 0.28 0.00 0.02 -0.06 0.00 -0.10 0.00 0.00 7 1 0.18 0.22 0.00 0.26 0.31 0.00 -0.36 -0.37 0.00 8 1 -0.28 0.05 0.00 0.40 -0.07 0.00 -0.41 0.00 0.00 9 1 0.10 -0.27 0.00 0.14 -0.38 0.00 -0.07 -0.14 0.00 10 1 0.18 0.22 0.00 -0.26 -0.31 0.00 -0.36 -0.37 0.00 11 1 -0.28 0.05 0.00 -0.40 0.07 0.00 -0.41 0.00 0.00 12 1 0.10 -0.27 0.00 -0.14 0.38 0.00 -0.07 -0.14 0.00 22 23 24 A A A Frequencies -- 1524.4913 1652.8514 1653.1222 Red. masses -- 2.0367 5.3941 5.4062 Frc consts -- 2.7888 8.6823 8.7047 IR Inten -- 6.6235 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.00 0.19 0.27 0.00 0.16 -0.04 0.00 2 6 -0.11 -0.05 0.00 -0.12 -0.12 0.00 -0.30 0.10 0.00 3 6 -0.03 0.14 0.00 0.03 0.25 0.00 0.18 -0.20 0.00 4 6 0.10 -0.02 0.00 -0.19 -0.27 0.00 -0.16 0.04 0.00 5 6 -0.11 -0.05 0.00 0.13 0.12 0.00 0.30 -0.10 0.00 6 6 -0.03 0.14 0.00 -0.03 -0.25 0.00 -0.18 0.20 0.00 7 1 -0.03 -0.20 0.00 -0.29 -0.29 0.00 0.07 -0.17 0.00 8 1 0.33 -0.15 0.00 0.09 -0.18 0.00 0.40 -0.02 0.00 9 1 0.20 -0.49 0.00 0.21 -0.22 0.00 0.00 0.33 0.00 10 1 -0.03 -0.20 0.00 0.29 0.29 0.00 -0.07 0.17 0.00 11 1 0.33 -0.15 0.00 -0.10 0.18 0.00 -0.40 0.02 0.00 12 1 0.20 -0.49 0.00 -0.21 0.22 0.00 0.00 -0.33 0.00 25 26 27 A A A Frequencies -- 3175.3449 3184.7654 3185.0403 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4360 6.4993 6.5004 IR Inten -- 0.0027 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 4 6 0.03 -0.02 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 5 6 0.01 0.03 0.00 0.01 0.05 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 7 1 -0.31 0.26 0.00 0.21 -0.18 0.00 0.39 -0.33 0.00 8 1 -0.07 -0.41 0.00 0.10 0.57 0.00 0.00 0.01 0.00 9 1 0.38 0.14 0.00 -0.28 -0.10 0.00 0.46 0.17 0.00 10 1 -0.31 0.26 0.00 -0.21 0.18 0.00 -0.39 0.33 0.00 11 1 -0.07 -0.40 0.00 -0.10 -0.57 0.00 0.00 -0.02 0.00 12 1 0.38 0.14 0.00 0.28 0.10 0.00 -0.46 -0.16 0.00 28 29 30 A A A Frequencies -- 3200.4537 3200.6777 3211.1497 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6099 6.6110 6.6812 IR Inten -- 46.6028 46.5696 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.03 -0.03 0.00 0.03 -0.02 0.00 2 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 3 6 0.03 0.01 0.00 0.04 0.02 0.00 -0.04 -0.01 0.00 4 6 -0.02 0.01 0.00 0.03 -0.03 0.00 -0.03 0.02 0.00 5 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 6 6 0.02 0.01 0.00 0.04 0.02 0.00 0.04 0.01 0.00 7 1 0.23 -0.19 0.00 -0.38 0.32 0.00 -0.31 0.26 0.00 8 1 -0.10 -0.56 0.00 0.00 0.00 0.00 0.07 0.40 0.00 9 1 -0.27 -0.09 0.00 -0.47 -0.17 0.00 0.38 0.14 0.00 10 1 0.23 -0.19 0.00 -0.38 0.32 0.00 0.31 -0.26 0.00 11 1 -0.10 -0.56 0.00 0.00 -0.01 0.00 -0.07 -0.40 0.00 12 1 -0.27 -0.09 0.00 -0.47 -0.17 0.00 -0.38 -0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 317.10943 317.15240 634.26183 X 0.99999 0.00511 0.00000 Y -0.00511 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27314 0.27310 0.13656 Rotational constants (GHZ): 5.69123 5.69045 2.84542 Zero-point vibrational energy 264214.1 (Joules/Mol) 63.14870 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.35 596.28 893.22 893.37 997.57 (Kelvin) 1033.39 1243.57 1243.78 1401.02 1401.50 1456.98 1464.56 1467.45 1533.85 1534.39 1696.71 1729.61 1729.89 1950.90 1985.87 2192.78 2193.40 2378.08 2378.47 4568.61 4582.16 4582.56 4604.73 4605.06 4620.12 Zero-point correction= 0.100634 (Hartree/Particle) Thermal correction to Energy= 0.105025 Thermal correction to Enthalpy= 0.105969 Thermal correction to Gibbs Free Energy= 0.073171 Sum of electronic and zero-point Energies= -232.157570 Sum of electronic and thermal Energies= -232.153179 Sum of electronic and thermal Enthalpies= -232.152235 Sum of electronic and thermal Free Energies= -232.185033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.904 17.152 69.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.126 11.190 4.390 Vibration 1 0.777 1.440 0.913 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.220645D-33 -33.656306 -77.496509 Total V=0 0.428506D+13 12.631957 29.086156 Vib (Bot) 0.900504D-46 -46.045514 -106.023715 Vib (Bot) 1 0.426349D+00 -0.370234 -0.852496 Vib (Bot) 2 0.425477D+00 -0.371124 -0.854544 Vib (V=0) 0.174883D+01 0.242749 0.558950 Vib (V=0) 1 0.115709D+01 0.063369 0.145912 Vib (V=0) 2 0.115653D+01 0.063157 0.145424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904106D+05 4.956219 11.412117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164913 -0.000030371 0.000002725 2 6 0.000107761 -0.000025402 0.000013910 3 6 0.000024958 0.000128576 -0.000010836 4 6 0.000046710 -0.000113470 0.000000432 5 6 0.000074367 -0.000007409 0.000014832 6 6 -0.000083971 0.000042625 -0.000014593 7 1 0.000157193 -0.000129393 -0.000003622 8 1 -0.000039034 -0.000183976 -0.000000256 9 1 -0.000192547 -0.000072856 -0.000002579 10 1 -0.000147553 0.000146921 0.000001225 11 1 0.000022556 0.000191120 -0.000004321 12 1 0.000194474 0.000053634 0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194474 RMS 0.000095472 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000165( 1) -0.000030( 13) 0.000003( 25) 2 C 0.000108( 2) -0.000025( 14) 0.000014( 26) 3 C 0.000025( 3) 0.000129( 15) -0.000011( 27) 4 C 0.000047( 4) -0.000113( 16) 0.000000( 28) 5 C 0.000074( 5) -0.000007( 17) 0.000015( 29) 6 C -0.000084( 6) 0.000043( 18) -0.000015( 30) 7 H 0.000157( 7) -0.000129( 19) -0.000004( 31) 8 H -0.000039( 8) -0.000184( 20) 0.000000( 32) 9 H -0.000193( 9) -0.000073( 21) -0.000003( 33) 10 H -0.000148( 10) 0.000147( 22) 0.000001( 34) 11 H 0.000023( 11) 0.000191( 23) -0.000004( 35) 12 H 0.000194( 12) 0.000054( 24) 0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000194474 RMS 0.000095472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01476 0.01481 0.02875 0.03254 0.05065 Eigenvalues --- 0.05068 0.05397 0.06383 0.06388 0.07740 Eigenvalues --- 0.07744 0.10395 0.10398 0.17888 0.19018 Eigenvalues --- 0.19043 0.19060 0.19731 0.28159 0.39422 Eigenvalues --- 0.39436 0.68099 0.68105 0.82053 0.95147 Eigenvalues --- 1.03860 1.11298 1.11377 1.29107 1.29173 Angle between quadratic step and forces= 39.65 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 0.000013 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.01255 -0.00016 0.00000 -0.00008 -0.00008 2.01246 Y1 -1.70621 -0.00003 0.00000 -0.00022 -0.00023 -1.70644 Z1 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 X2 -0.47161 0.00011 0.00000 0.00001 0.00001 -0.47161 Y2 -2.59576 -0.00003 0.00000 -0.00053 -0.00053 -2.59629 Z2 -0.00013 0.00001 0.00000 0.00014 0.00015 0.00003 X3 -2.48398 0.00002 0.00000 -0.00021 -0.00021 -2.48419 Y3 -0.88976 0.00013 0.00000 -0.00003 -0.00002 -0.88978 Z3 0.00010 -0.00001 0.00000 -0.00009 -0.00008 0.00003 X4 -2.01240 0.00005 0.00000 -0.00007 -0.00006 -2.01247 Y4 1.70638 -0.00011 0.00000 0.00005 0.00006 1.70643 Z4 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00002 X5 0.47139 0.00007 0.00000 0.00021 0.00021 0.47161 Y5 2.59580 -0.00001 0.00000 0.00049 0.00049 2.59629 Z5 -0.00012 0.00001 0.00000 0.00012 0.00014 0.00002 X6 2.48405 -0.00008 0.00000 0.00013 0.00013 2.48418 Y6 0.88956 0.00004 0.00000 0.00023 0.00022 0.88978 Z6 0.00011 -0.00001 0.00000 -0.00010 -0.00009 0.00002 X7 3.57773 0.00016 0.00000 0.00062 0.00061 3.57834 Y7 -3.03373 -0.00013 0.00000 -0.00028 -0.00029 -3.03402 Z7 0.00012 0.00000 0.00000 -0.00012 -0.00010 0.00002 X8 -0.83809 -0.00004 0.00000 -0.00013 -0.00014 -0.83823 Y8 -4.61517 -0.00018 0.00000 -0.00101 -0.00101 -4.61618 Z8 -0.00015 0.00000 0.00000 0.00016 0.00017 0.00003 X9 -4.41617 -0.00019 0.00000 -0.00073 -0.00073 -4.41691 Y9 -1.58164 -0.00007 0.00000 -0.00025 -0.00024 -1.58188 Z9 0.00028 0.00000 0.00000 -0.00027 -0.00025 0.00003 X10 -3.57791 -0.00015 0.00000 -0.00043 -0.00043 -3.57834 Y10 3.03350 0.00015 0.00000 0.00051 0.00052 3.03402 Z10 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X11 0.83834 0.00002 0.00000 -0.00013 -0.00012 0.83823 Y11 4.61511 0.00019 0.00000 0.00107 0.00107 4.61618 Z11 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00002 X12 4.41609 0.00019 0.00000 0.00081 0.00081 4.41690 Y12 1.58192 0.00005 0.00000 -0.00003 -0.00004 1.58188 Z12 0.00011 0.00000 0.00000 -0.00011 -0.00010 0.00002 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-5.076453D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 14:03:31 2011.