Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\Project\bd316benzenefreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Benzene 6-31G FREQ ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24173 -0.63865 0. C -0.06775 -1.39469 0. C 1.17395 -0.75604 0. C 1.24172 0.63867 0. C 0.06777 1.39469 0. C -1.17397 0.75602 0. H -2.20777 -1.13555 0. H -0.12051 -2.47976 0. H 2.08731 -1.34421 0. H 2.20779 1.13552 0. H 0.12047 2.47976 0. H -2.08728 1.34424 0. 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 -1.241728 -0.638652 0.000000 2 6 0 -0.067748 -1.394693 0.000003 3 6 0 1.173954 -0.756039 -0.000003 4 6 0 1.241716 0.638674 0.000000 5 6 0 0.067773 1.394692 0.000002 6 6 0 -1.173967 0.756018 -0.000002 7 1 0 -2.207772 -1.135553 -0.000001 8 1 0 -0.120509 -2.479759 0.000004 9 1 0 2.087306 -1.344205 -0.000004 10 1 0 2.207791 1.135516 0.000000 11 1 0 0.120468 2.479761 0.000002 12 1 0 -2.087284 1.344240 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396318 0.000000 4 C 2.792679 2.418528 1.396358 0.000000 5 C 2.418529 2.792675 2.418529 1.396319 0.000000 6 C 1.396315 2.418528 2.792678 2.418531 1.396361 7 H 1.086348 2.155657 3.402955 3.879027 3.402976 8 H 2.155645 1.086348 2.155654 3.402981 3.879023 9 H 3.402980 2.155645 1.086348 2.155651 3.402950 10 H 3.879027 3.402945 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402974 2.155643 1.086348 12 H 2.155650 3.402981 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879025 4.300143 2.482726 0.000000 10 H 3.402985 4.965375 4.300139 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086349 2.482718 4.300136 4.965374 4.300144 11 12 11 H 0.000000 12 H 2.482655 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 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 -1.253165 0.615909 0.000000 2 6 0 -0.093163 1.393226 -0.000003 3 6 0 1.159976 0.777315 0.000003 4 6 0 1.253153 -0.615931 0.000000 5 6 0 0.093188 -1.393225 -0.000002 6 6 0 -1.159989 -0.777294 0.000002 7 1 0 -2.228107 1.095116 0.000001 8 1 0 -0.165696 2.477150 -0.000004 9 1 0 2.062454 1.382034 0.000004 10 1 0 2.228125 -1.095078 0.000000 11 1 0 0.165655 -2.477153 -0.000002 12 1 0 -2.062431 -1.382069 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894662 5.6894439 2.8447275 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397113511 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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(RB3LYP) = -232.258204446 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 0.10766967D+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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.51D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 7.90D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.44D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 4.90D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.82D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.11D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83051 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 1 1 C 1S 0.40508 0.27022 0.50533 -0.28384 0.49815 2 2S 0.01974 0.01339 0.02504 -0.01428 0.02506 3 2PX -0.00012 -0.00012 0.00006 -0.00017 0.00009 4 2PY 0.00006 -0.00024 0.00013 -0.00014 -0.00017 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00273 -0.00510 0.00571 -0.01003 7 3PX 0.00031 0.00040 -0.00066 0.00172 -0.00170 8 3PY -0.00015 0.00128 -0.00047 0.00059 0.00165 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00393 -0.00260 -0.00480 0.00244 -0.00446 11 4YY -0.00400 -0.00258 -0.00489 0.00257 -0.00433 12 4ZZ -0.00406 -0.00262 -0.00491 0.00269 -0.00472 13 4XY -0.00005 -0.00005 -0.00003 -0.00009 -0.00001 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 0.40516 0.57286 0.01849 0.57322 -0.00312 17 2S 0.01974 0.02839 0.00092 0.02884 -0.00016 18 2PX -0.00001 -0.00001 0.00030 0.00001 0.00023 19 2PY 0.00014 0.00000 0.00002 -0.00018 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00579 -0.00019 -0.01154 0.00006 22 3PX 0.00002 0.00002 -0.00150 -0.00018 -0.00147 23 3PY -0.00035 0.00044 -0.00009 0.00259 -0.00011 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00403 -0.00554 -0.00017 -0.00502 0.00004 26 4YY -0.00391 -0.00544 -0.00018 -0.00510 0.00001 27 4ZZ -0.00406 -0.00556 -0.00018 -0.00543 0.00003 28 4XY -0.00001 -0.00001 -0.00004 0.00001 -0.00013 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 0.40508 0.30252 -0.48669 -0.28949 -0.49488 32 2S 0.01974 0.01499 -0.02412 -0.01456 -0.02490 33 2PX 0.00011 0.00014 0.00009 0.00019 0.00007 34 2PY 0.00008 -0.00021 -0.00013 -0.00011 0.00019 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00305 0.00491 0.00583 0.00996 37 3PX -0.00029 -0.00052 -0.00075 -0.00180 -0.00145 38 3PY -0.00019 0.00119 0.00045 0.00033 -0.00187 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00395 -0.00292 0.00463 0.00247 0.00444 41 4YY -0.00399 -0.00288 0.00470 0.00264 0.00430 42 4ZZ -0.00406 -0.00294 0.00473 0.00274 0.00469 43 4XY 0.00006 0.00004 -0.00004 0.00007 0.00001 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 -0.27031 -0.50532 -0.28401 0.49801 47 2S 0.01974 -0.01339 -0.02504 -0.01429 0.02505 48 2PX 0.00012 -0.00012 0.00006 0.00017 -0.00009 49 2PY -0.00006 -0.00024 0.00013 0.00014 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00273 0.00510 0.00572 -0.01003 52 3PX -0.00031 0.00040 -0.00066 -0.00172 0.00170 53 3PY 0.00015 0.00128 -0.00046 -0.00059 -0.00165 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00393 0.00260 0.00480 0.00244 -0.00446 56 4YY -0.00400 0.00258 0.00489 0.00258 -0.00433 57 4ZZ -0.00406 0.00263 0.00491 0.00269 -0.00472 58 4XY -0.00005 0.00005 0.00003 -0.00009 -0.00001 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 0.40522 -0.57279 -0.01866 0.57329 -0.00326 62 2S 0.01975 -0.02838 -0.00092 0.02884 -0.00016 63 2PX 0.00001 -0.00001 0.00030 -0.00001 -0.00023 64 2PY -0.00014 0.00000 0.00002 0.00018 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00578 0.00019 -0.01154 0.00006 67 3PX -0.00002 0.00002 -0.00150 0.00018 0.00147 68 3PY 0.00035 0.00044 -0.00009 -0.00259 0.00011 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00403 0.00554 0.00018 -0.00502 0.00004 71 4YY -0.00391 0.00544 0.00018 -0.00510 0.00001 72 4ZZ -0.00406 0.00556 0.00018 -0.00543 0.00003 73 4XY -0.00001 0.00001 0.00004 0.00001 -0.00013 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 0.40514 -0.30235 0.48683 -0.28940 -0.49490 77 2S 0.01974 -0.01498 0.02412 -0.01456 -0.02490 78 2PX -0.00011 0.00014 0.00009 -0.00019 -0.00007 79 2PY -0.00008 -0.00021 -0.00013 0.00011 -0.00019 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 0.00305 -0.00492 0.00583 0.00996 82 3PX 0.00029 -0.00052 -0.00075 0.00180 0.00145 83 3PY 0.00019 0.00119 0.00045 -0.00033 0.00187 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00395 0.00292 -0.00463 0.00247 0.00444 86 4YY -0.00399 0.00288 -0.00470 0.00264 0.00430 87 4ZZ 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0.56282 36 3S 0.50827 37 3PX 0.19915 38 3PY 0.18017 39 3PZ 0.42624 40 4XX -0.00041 41 4YY -0.00056 42 4ZZ -0.02442 43 4XY 0.01319 44 4XZ 0.00334 45 4YZ 0.00486 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.74854 49 2PY 0.75822 50 2PZ 0.56282 51 3S 0.50827 52 3PX 0.20491 53 3PY 0.17441 54 3PZ 0.42624 55 4XX -0.00006 56 4YY -0.00030 57 4ZZ -0.02442 58 4XY 0.01258 59 4XZ 0.00287 60 4YZ 0.00532 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.76124 64 2PY 0.74553 65 2PZ 0.56282 66 3S 0.50827 67 3PX 0.16491 68 3PY 0.21441 69 3PZ 0.42624 70 4XX 0.00045 71 4YY 0.00083 72 4ZZ -0.02442 73 4XY 0.01094 74 4XZ 0.00608 75 4YZ 0.00211 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.75036 79 2PY 0.75641 80 2PZ 0.56282 81 3S 0.50827 82 3PX 0.19916 83 3PY 0.18016 84 3PZ 0.42624 85 4XX -0.00042 86 4YY -0.00056 87 4ZZ -0.02442 88 4XY 0.01319 89 4XZ 0.00334 90 4YZ 0.00486 91 7 H 1S 0.53861 92 2S 0.36406 93 3PX 0.00697 94 3PY 0.00316 95 3PZ 0.00274 96 8 H 1S 0.53861 97 2S 0.36406 98 3PX 0.00197 99 3PY 0.00815 100 3PZ 0.00274 101 9 H 1S 0.53861 102 2S 0.36406 103 3PX 0.00625 104 3PY 0.00388 105 3PZ 0.00274 106 10 H 1S 0.53861 107 2S 0.36406 108 3PX 0.00697 109 3PY 0.00316 110 3PZ 0.00274 111 11 H 1S 0.53861 112 2S 0.36406 113 3PX 0.00197 114 3PY 0.00815 115 3PZ 0.00274 116 12 H 1S 0.53861 117 2S 0.36406 118 3PX 0.00625 119 3PY 0.00388 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803311 0.549447 -0.035811 -0.040486 -0.035812 0.549482 2 C 0.549447 4.803314 0.549482 -0.035812 -0.040486 -0.035812 3 C -0.035811 0.549482 4.803310 0.549447 -0.035812 -0.040486 4 C -0.040486 -0.035812 0.549447 4.803311 0.549482 -0.035811 5 C -0.035812 -0.040486 -0.035812 0.549482 4.803313 0.549447 6 C 0.549482 -0.035812 -0.040486 -0.035811 0.549447 4.803310 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368528 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 12 H -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042223 2 C -0.042223 0.368528 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634472 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634472 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634471 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084455 2 C -0.084458 3 C -0.084455 4 C -0.084456 5 C -0.084458 6 C -0.084455 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C -0.000002 3 C 0.000001 4 C 0.000000 5 C -0.000001 6 C 0.000000 APT charges: 1 1 C -0.015208 2 C -0.015214 3 C -0.015258 4 C -0.015207 5 C -0.015215 6 C -0.015257 7 H 0.015224 8 H 0.015227 9 H 0.015229 10 H 0.015224 11 H 0.015227 12 H 0.015228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000016 2 C 0.000012 3 C -0.000029 4 C 0.000017 5 C 0.000012 6 C -0.000029 Electronic spatial extent (au): = 458.1730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7417 YYYY= -270.7410 ZZZZ= -39.9047 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397113511D+02 E-N=-9.438473226569D+02 KE= 2.299421330773D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188003 15.870344 2 O -10.187738 15.875496 3 O -10.187738 15.875496 4 O -10.187185 15.885375 5 O -10.187185 15.885375 6 O -10.186919 15.893489 7 O -0.846710 1.490329 8 O -0.740002 1.605286 9 O -0.740001 1.605284 10 O -0.597357 1.464408 11 O -0.597356 1.464407 12 O -0.517866 0.936654 13 O -0.458173 1.301776 14 O -0.438515 1.446358 15 O -0.416526 1.211815 16 O -0.416526 1.211816 17 O -0.359941 0.932317 18 O -0.339602 1.389991 19 O -0.339601 1.389991 20 O -0.246901 1.117531 21 O -0.246901 1.117530 22 V 0.002636 1.352468 23 V 0.002636 1.352467 24 V 0.091081 0.909045 25 V 0.145087 0.956967 26 V 0.145087 0.956967 27 V 0.161825 1.640333 28 V 0.181791 1.212857 29 V 0.181791 1.212854 30 V 0.190629 1.131997 31 V 0.300649 1.473187 32 V 0.300650 1.473181 33 V 0.318137 1.525615 34 V 0.318138 1.525612 35 V 0.467285 1.459072 36 V 0.527010 1.993701 37 V 0.548143 2.907612 38 V 0.550375 1.681246 39 V 0.561013 1.936312 40 V 0.591858 1.506264 41 V 0.601158 2.488455 42 V 0.601159 2.488464 43 V 0.601538 2.040168 44 V 0.601538 2.040168 45 V 0.624625 1.981857 46 V 0.624626 1.981861 47 V 0.667099 2.202951 48 V 0.667099 2.202948 49 V 0.742468 2.250129 50 V 0.819732 2.601356 51 V 0.819732 2.601357 52 V 0.826139 2.918687 53 V 0.844166 2.381384 54 V 0.844167 2.381387 55 V 0.924501 2.492979 56 V 0.936941 2.434161 57 V 0.936942 2.434161 58 V 0.958314 2.938709 59 V 1.078896 2.075122 60 V 1.078898 2.075125 61 V 1.129518 2.258332 62 V 1.129520 2.258336 63 V 1.201647 2.357691 64 V 1.261727 2.396398 65 V 1.300430 2.363387 66 V 1.406662 2.491236 67 V 1.406662 2.491236 68 V 1.428336 2.555483 69 V 1.428337 2.555483 70 V 1.431436 2.478791 71 V 1.431437 2.478789 72 V 1.749904 2.893766 73 V 1.757748 3.068489 74 V 1.814578 3.087741 75 V 1.881835 2.983320 76 V 1.923343 3.299048 77 V 1.923345 3.299051 78 V 1.968970 3.307461 79 V 1.968972 3.307463 80 V 1.977960 3.022453 81 V 1.977962 3.022455 82 V 2.023782 2.965931 83 V 2.073992 3.347295 84 V 2.073994 3.347299 85 V 2.296350 3.515308 86 V 2.296353 3.515311 87 V 2.356281 3.484218 88 V 2.356283 3.484219 89 V 2.366753 3.251477 90 V 2.410717 3.271793 91 V 2.414724 3.342566 92 V 2.414725 3.342570 93 V 2.443317 3.813316 94 V 2.443318 3.813316 95 V 2.494420 4.090780 96 V 2.494421 4.090786 97 V 2.525546 3.848328 98 V 2.593520 3.752776 99 V 2.599997 3.593931 100 V 2.599999 3.593933 101 V 2.657596 3.925832 102 V 2.771446 3.825817 103 V 2.811010 4.248787 104 V 2.811013 4.248791 105 V 3.048709 4.436734 106 V 3.048711 4.436741 107 V 3.192225 5.012333 108 V 3.234621 4.847862 109 V 3.247510 4.867674 110 V 3.247510 4.867676 111 V 3.394033 4.945476 112 V 3.508530 5.395896 113 V 3.508532 5.395901 114 V 3.952082 5.924225 115 V 4.130338 10.116253 116 V 4.161874 10.149502 117 V 4.161875 10.149504 118 V 4.438950 9.908836 119 V 4.438951 9.908830 120 V 4.830513 10.081621 Total kinetic energy from orbitals= 2.299421330773D+02 Exact polarizability: 71.792 0.000 71.792 0.000 0.000 21.426 Approx polarizability: 119.456 0.000 119.456 0.000 0.000 32.013 ******************************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 6-31G FREQ Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04031 2 C 1 S Val( 2S) 0.96408 -0.16559 3 C 1 S Ryd( 3S) 0.00055 1.21814 4 C 1 S Ryd( 4S) 0.00003 4.03457 5 C 1 px Val( 2p) 1.17299 -0.04482 6 C 1 px Ryd( 3p) 0.00505 1.04246 7 C 1 py Val( 2p) 1.09065 -0.03308 8 C 1 py Ryd( 3p) 0.00452 0.78077 9 C 1 pz Val( 2p) 0.99846 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00070 2.53672 12 C 1 dxz Ryd( 3d) 0.00034 1.91554 13 C 1 dyz Ryd( 3d) 0.00047 1.94357 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.50436 15 C 1 dz2 Ryd( 3d) 0.00037 2.35750 16 C 2 S Cor( 1S) 1.99910 -10.04031 17 C 2 S Val( 2S) 0.96408 -0.16559 18 C 2 S Ryd( 3S) 0.00055 1.21813 19 C 2 S Ryd( 4S) 0.00003 4.03458 20 C 2 px Val( 2p) 1.06501 -0.02943 21 C 2 px Ryd( 3p) 0.00435 0.69932 22 C 2 py Val( 2p) 1.19862 -0.04847 23 C 2 py Ryd( 3p) 0.00521 1.12391 24 C 2 pz Val( 2p) 0.99846 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00061 2.45907 27 C 2 dxz Ryd( 3d) 0.00051 1.95228 28 C 2 dyz Ryd( 3d) 0.00030 1.90683 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.58201 30 C 2 dz2 Ryd( 3d) 0.00037 2.35750 31 C 3 S Cor( 1S) 1.99910 -10.04031 32 C 3 S Val( 2S) 0.96408 -0.16559 33 C 3 S Ryd( 3S) 0.00055 1.21814 34 C 3 S Ryd( 4S) 0.00003 4.03456 35 C 3 px Val( 2p) 1.15745 -0.04260 36 C 3 px Ryd( 3p) 0.00495 0.99307 37 C 3 py Val( 2p) 1.10618 -0.03530 38 C 3 py Ryd( 3p) 0.00462 0.83016 39 C 3 pz Val( 2p) 0.99846 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00074 2.56584 42 C 3 dxz Ryd( 3d) 0.00037 1.92085 43 C 3 dyz Ryd( 3d) 0.00045 1.93826 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.47524 45 C 3 dz2 Ryd( 3d) 0.00037 2.35750 46 C 4 S Cor( 1S) 1.99910 -10.04031 47 C 4 S Val( 2S) 0.96408 -0.16559 48 C 4 S Ryd( 3S) 0.00055 1.21814 49 C 4 S Ryd( 4S) 0.00003 4.03457 50 C 4 px Val( 2p) 1.17300 -0.04482 51 C 4 px Ryd( 3p) 0.00505 1.04248 52 C 4 py Val( 2p) 1.09063 -0.03308 53 C 4 py Ryd( 3p) 0.00452 0.78074 54 C 4 pz Val( 2p) 0.99846 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00070 2.53669 57 C 4 dxz Ryd( 3d) 0.00034 1.91556 58 C 4 dyz Ryd( 3d) 0.00047 1.94355 59 C 4 dx2y2 Ryd( 3d) 0.00067 2.50439 60 C 4 dz2 Ryd( 3d) 0.00037 2.35750 61 C 5 S Cor( 1S) 1.99910 -10.04031 62 C 5 S Val( 2S) 0.96408 -0.16559 63 C 5 S Ryd( 3S) 0.00055 1.21813 64 C 5 S Ryd( 4S) 0.00003 4.03458 65 C 5 px Val( 2p) 1.06501 -0.02943 66 C 5 px Ryd( 3p) 0.00435 0.69932 67 C 5 py Val( 2p) 1.19862 -0.04847 68 C 5 py Ryd( 3p) 0.00521 1.12391 69 C 5 pz Val( 2p) 0.99846 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00061 2.45906 72 C 5 dxz Ryd( 3d) 0.00051 1.95227 73 C 5 dyz Ryd( 3d) 0.00030 1.90684 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.58202 75 C 5 dz2 Ryd( 3d) 0.00037 2.35750 76 C 6 S Cor( 1S) 1.99910 -10.04031 77 C 6 S Val( 2S) 0.96408 -0.16559 78 C 6 S Ryd( 3S) 0.00055 1.21814 79 C 6 S Ryd( 4S) 0.00003 4.03456 80 C 6 px Val( 2p) 1.15744 -0.04260 81 C 6 px Ryd( 3p) 0.00495 0.99304 82 C 6 py Val( 2p) 1.10620 -0.03530 83 C 6 py Ryd( 3p) 0.00462 0.83019 84 C 6 pz Val( 2p) 0.99846 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00074 2.56586 87 C 6 dxz Ryd( 3d) 0.00037 1.92083 88 C 6 dyz Ryd( 3d) 0.00045 1.93829 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.47522 90 C 6 dz2 Ryd( 3d) 0.00037 2.35750 91 H 7 S Val( 1S) 0.75998 0.09806 92 H 7 S Ryd( 2S) 0.00083 0.57232 93 H 7 px Ryd( 2p) 0.00035 2.93403 94 H 7 py Ryd( 2p) 0.00013 2.63551 95 H 7 pz Ryd( 2p) 0.00012 2.23637 96 H 8 S Val( 1S) 0.75998 0.09806 97 H 8 S Ryd( 2S) 0.00083 0.57232 98 H 8 px Ryd( 2p) 0.00006 2.54259 99 H 8 py Ryd( 2p) 0.00042 3.02694 100 H 8 pz Ryd( 2p) 0.00012 2.23637 101 H 9 S Val( 1S) 0.75998 0.09806 102 H 9 S Ryd( 2S) 0.00083 0.57232 103 H 9 px Ryd( 2p) 0.00031 2.87769 104 H 9 py Ryd( 2p) 0.00017 2.69185 105 H 9 pz Ryd( 2p) 0.00012 2.23637 106 H 10 S Val( 1S) 0.75998 0.09806 107 H 10 S Ryd( 2S) 0.00083 0.57232 108 H 10 px Ryd( 2p) 0.00035 2.93405 109 H 10 py Ryd( 2p) 0.00013 2.63548 110 H 10 pz Ryd( 2p) 0.00012 2.23637 111 H 11 S Val( 1S) 0.75998 0.09806 112 H 11 S Ryd( 2S) 0.00083 0.57232 113 H 11 px Ryd( 2p) 0.00006 2.54259 114 H 11 py Ryd( 2p) 0.00042 3.02695 115 H 11 pz Ryd( 2p) 0.00012 2.23637 116 H 12 S Val( 1S) 0.75998 0.09806 117 H 12 S Ryd( 2S) 0.00083 0.57232 118 H 12 px Ryd( 2p) 0.00031 2.87766 119 H 12 py Ryd( 2p) 0.00017 2.69187 120 H 12 pz Ryd( 2p) 0.00012 2.23637 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23859 1.99910 4.22617 0.01331 6.23859 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23859 1.99910 4.22617 0.01331 6.23859 C 4 -0.23859 1.99910 4.22617 0.01331 6.23859 C 5 -0.23859 1.99910 4.22617 0.01331 6.23859 C 6 -0.23859 1.99910 4.22617 0.01331 6.23859 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75998 0.00144 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75998 0.00144 0.76141 ======================================================================= * 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 38.77578 3.22422 6 12 0 3 3 3 0.44 2(2) 1.90 38.77578 3.22422 6 12 0 3 3 3 0.44 3(1) 1.80 38.77578 3.22422 6 12 0 3 3 3 0.44 4(2) 1.80 38.77578 3.22422 6 12 0 3 3 3 0.44 5(1) 1.70 38.77578 3.22422 6 12 0 3 3 3 0.44 6(2) 1.70 38.77578 3.22422 6 12 0 3 3 3 0.44 7(1) 1.60 40.77442 1.22558 6 15 0 0 0 3 0.44 8(2) 1.60 40.10813 1.89187 6 14 0 1 1 3 0.44 9(3) 1.60 40.77442 1.22558 6 15 0 0 0 3 0.44 10(1) 1.50 40.77442 1.22558 6 15 0 0 0 3 0.44 11(2) 1.50 40.77418 1.22582 6 15 0 0 0 3 0.44 12(3) 1.50 40.10813 1.89187 6 14 0 1 1 3 0.44 13(4) 1.50 40.77442 1.22558 6 15 0 0 0 3 0.44 14(1) 1.60 40.77442 1.22558 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 28.77978 ( 95.933% of 30) ================== ============================ Total Lewis 40.77442 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16564 ( 2.775% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22558 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98098) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6562 -0.0041 0.4645 0.0355 0.0000 0.0000 0.0147 0.0000 0.0000 0.0077 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6791 -0.0313 -0.4303 0.0173 0.0000 0.0000 0.0159 0.0000 0.0000 0.0049 -0.0109 2. (1.98098) 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 0.5932 -0.0079 0.0006 0.0331 -0.0306 -0.8033 -0.0184 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0162 -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 -0.0742 -0.0328 0.8005 0.0142 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0166 -0.0109 3. (1.66518) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0110 -0.0161 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0087 0.0174 0.0000 0.0000 4. (1.98306) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7528 -0.0131 -0.3700 0.0065 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0102 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0204 0.0100 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7304 0.0287 -0.3360 0.0213 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0089 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7122 -0.0007 0.3730 0.0357 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0113 -0.0109 6. (1.66518) 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 0.0107 -0.0163 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0194 -0.0015 0.0000 0.0000 7. (1.98306) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.0560 0.0010 0.8370 -0.0146 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0165 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0015 -0.0227 0.0000 8. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0742 -0.0328 0.8005 0.0142 0.0000 0.0000 0.0007 0.0000 0.0000 0.0166 0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0331 -0.0306 -0.8033 -0.0184 0.0000 0.0000 0.0037 0.0000 0.0000 0.0162 0.0109 9. (1.98306) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.6969 -0.0121 0.4670 -0.0081 0.0000 0.0000 0.0154 0.0000 0.0000 0.0063 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0189 -0.0127 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 0.5932 -0.0079 0.0006 -0.6562 0.0041 -0.4645 -0.0355 0.0000 0.0000 0.0147 0.0000 0.0000 0.0077 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6791 0.0313 0.4303 -0.0173 0.0000 0.0000 0.0159 0.0000 0.0000 0.0049 -0.0109 11. (1.66518) 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 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0011 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 0.0085 0.0176 0.0000 0.0000 12. (1.98306) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7528 -0.0131 -0.3700 0.0064 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0102 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0204 0.0100 0.0000 13. (1.98098) 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 -0.0079 0.0006 -0.7304 -0.0287 0.3360 -0.0213 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0089 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7122 0.0007 -0.3730 -0.0357 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0113 -0.0109 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.0560 0.0010 0.8370 -0.0146 0.0000 0.0000 0.0022 0.0000 0.0000 0.0165 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0015 -0.0227 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.6969 -0.0121 0.4670 -0.0081 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0063 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0189 -0.0127 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. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0271 -0.8629 0.0133 0.4241 0.0000 0.0000 0.2086 0.0000 0.0000 -0.1609 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 0.0000 0.0000 -0.0174 0.4373 -0.0354 0.8896 0.0000 0.0000 -0.0771 0.0000 0.0000 -0.0998 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.44( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.3971 0.9090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3566 -0.0261 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0180 0.0152 -0.0088 -0.0075 0.0000 0.0000 -0.1416 0.0000 0.0000 0.1095 0.0362 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 31. (0.00000) RY*(10) C 1 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0020 -0.0642 0.0301 0.9593 0.0000 0.0000 0.0351 0.0000 0.0000 0.2611 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9890 -0.0026 0.0662 0.0000 0.0000 0.1250 0.0000 0.0000 -0.0168 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.47( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 0.9917 0.0216 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1114 -0.3397 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0013 0.0012 -0.0200 -0.0170 0.0000 0.0000 -0.0237 0.0000 0.0000 -0.1774 0.0362 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.12( 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( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00000) RY*(10) C 2 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0251 0.7987 0.0168 0.5352 0.0000 0.0000 -0.2437 0.0000 0.0000 -0.1002 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 0.0000 0.0000 0.0220 -0.5518 -0.0328 0.8235 0.0000 0.0000 0.0479 0.0000 0.0000 -0.1167 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.51( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.5887 0.7984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2009 -0.2957 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0166 -0.0141 -0.0111 -0.0094 0.0000 0.0000 0.1656 0.0000 0.0000 0.0679 0.0362 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.12( 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( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 51. (0.00000) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0271 0.8629 -0.0133 -0.4241 0.0000 0.0000 0.2086 0.0000 0.0000 -0.1610 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 0.0000 0.0000 -0.0174 0.4372 -0.0354 0.8896 0.0000 0.0000 0.0770 0.0000 0.0000 0.0999 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.51( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.4771 0.8697 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 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2385 0.2663 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0180 -0.0153 0.0088 0.0075 0.0000 0.0000 -0.1418 0.0000 0.0000 0.1093 0.0362 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 61. (0.00000) RY*(10) C 4 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0020 0.0641 -0.0301 -0.9593 0.0000 0.0000 0.0351 0.0000 0.0000 0.2611 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9890 -0.0026 0.0661 0.0000 0.0000 -0.1250 0.0000 0.0000 0.0168 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.47( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 0.9858 0.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1556 0.3219 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0013 -0.0011 0.0200 0.0170 0.0000 0.0000 -0.0240 0.0000 0.0000 -0.1774 0.0362 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.12( 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( 6.74%)p 1.06( 7.12%)d12.79( 86.14%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00000) RY*(10) C 5 s( 41.14%)p 0.00( 0.03%)d 1.43( 58.83%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0251 -0.7987 -0.0168 -0.5353 0.0000 0.0000 -0.2437 0.0000 0.0000 -0.1002 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 0.0220 -0.5518 -0.0328 0.8234 0.0000 0.0000 -0.0480 0.0000 0.0000 0.1166 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.45( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0000 -0.5146 0.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3499 0.0734 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0166 0.0141 0.0112 0.0095 0.0000 0.0000 0.1655 0.0000 0.0000 0.0682 0.0362 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.12( 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( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 81. (0.00000) RY*(10) C 6 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0071 -0.0035 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 0.0005 -0.0079 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 -0.0066 -0.0044 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 -0.0071 0.0035 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 -0.0005 0.0079 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 0.0066 0.0044 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6562 0.0041 -0.4645 -0.0355 0.0000 0.0000 -0.0147 0.0000 0.0000 -0.0077 0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.6791 0.0313 0.4303 -0.0173 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0049 0.0109 107. (0.01575) 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 0.5932 -0.0079 0.0006 0.0331 -0.0306 -0.8033 -0.0184 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0162 -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 -0.0742 -0.0328 0.8005 0.0142 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0166 -0.0109 108. (0.33255) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0110 -0.0161 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0087 0.0174 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7528 0.0131 0.3700 -0.0065 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0102 -0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0204 -0.0100 0.0000 110. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.7304 -0.0287 0.3360 -0.0213 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0089 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.7122 0.0007 -0.3730 -0.0357 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0113 0.0109 111. (0.33255) 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 0.0107 -0.0163 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0194 -0.0015 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 0.0560 -0.0010 -0.8370 0.0146 0.0000 0.0000 0.0022 0.0000 0.0000 0.0165 0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0015 0.0227 0.0000 113. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.0742 0.0328 -0.8005 -0.0142 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0166 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0331 0.0306 0.8033 0.0184 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0162 -0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.6969 0.0121 -0.4670 0.0081 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0063 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0189 0.0127 0.0000 115. (0.01575) 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 -0.5932 0.0079 -0.0006 0.6562 -0.0041 0.4645 0.0355 0.0000 0.0000 -0.0147 0.0000 0.0000 -0.0077 0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6791 -0.0313 -0.4303 0.0173 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0049 0.0109 116. (0.33255) 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 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0011 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 0.0085 0.0176 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7528 0.0131 0.3700 -0.0064 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0102 0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0204 -0.0100 0.0000 118. (0.01575) 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 0.0079 -0.0006 0.7304 0.0287 -0.3360 0.0213 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0089 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.7122 -0.0007 0.3730 0.0357 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0113 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 0.0560 -0.0010 -0.8370 0.0146 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0165 -0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0015 0.0227 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.6969 0.0121 -0.4670 0.0081 0.0000 0.0000 0.0154 0.0000 0.0000 0.0063 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0189 0.0127 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 33.8 90.0 37.5 3.7 90.0 210.2 3.7 2. BD ( 1) C 1 - C 6 90.0 273.8 90.0 270.2 3.7 90.0 97.5 3.7 3. BD ( 2) C 1 - C 6 90.0 273.8 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 333.8 90.0 337.5 3.7 90.0 150.2 3.7 6. BD ( 2) C 2 - C 3 90.0 333.8 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 273.8 90.0 277.5 3.7 90.0 90.2 3.7 10. BD ( 1) C 4 - C 5 90.0 213.8 90.0 217.5 3.7 90.0 30.2 3.7 11. BD ( 2) C 4 - C 5 90.0 213.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 153.8 90.0 157.5 3.7 90.0 330.2 3.7 108. BD*( 2) C 1 - C 6 90.0 273.8 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 333.8 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 213.8 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 0.72 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 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 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 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 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 2.49 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 0.032 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 2.49 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 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 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 3.56 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 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 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 3.56 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 2.49 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 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 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 3.56 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 0.72 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 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 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 3.56 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 0.66 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 0.66 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 0.66 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 0.66 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 0.66 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 0.66 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 1.98098 -0.68187 107(g),110(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98098 -0.68191 106(g),118(g),112(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66518 -0.23791 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51227 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68191 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66518 -0.23791 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51227 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98098 -0.68187 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.51227 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68191 113(g),118(g),114(v),120(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66518 -0.23791 111(v),108(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98306 -0.51227 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98098 -0.68187 107(g),115(g),109(v),117(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51227 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51227 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04069 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04069 43(v),23(v),107(v),113(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04069 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04069 63(v),43(v),110(v),118(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04069 53(v),73(v),107(v),113(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04069 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27841 23. RY*( 2) C 1 0.00273 0.71501 24. RY*( 3) C 1 0.00061 1.93046 25. RY*( 4) C 1 0.00040 0.76546 26. RY*( 5) C 1 0.00023 1.11017 27. RY*( 6) C 1 0.00010 2.42525 28. RY*( 7) C 1 0.00005 3.50318 29. RY*( 8) C 1 0.00001 2.43673 30. RY*( 9) C 1 0.00000 1.79023 31. RY*( 10) C 1 0.00000 2.98682 32. RY*( 1) C 2 0.00482 1.27841 33. RY*( 2) C 2 0.00273 0.71501 34. RY*( 3) C 2 0.00061 1.93047 35. RY*( 4) C 2 0.00040 0.76545 36. RY*( 5) C 2 0.00023 1.11016 37. RY*( 6) C 2 0.00010 2.42525 38. RY*( 7) C 2 0.00005 3.50317 39. RY*( 8) C 2 0.00001 2.43672 40. RY*( 9) C 2 0.00000 1.79022 41. RY*( 10) C 2 0.00000 2.98683 42. RY*( 1) C 3 0.00482 1.27841 43. RY*( 2) C 3 0.00273 0.71501 44. RY*( 3) C 3 0.00061 1.93049 45. RY*( 4) C 3 0.00040 0.76543 46. RY*( 5) C 3 0.00023 1.11018 47. RY*( 6) C 3 0.00010 2.42525 48. RY*( 7) C 3 0.00005 3.50318 49. RY*( 8) C 3 0.00001 2.43663 50. RY*( 9) C 3 0.00000 1.79023 51. RY*( 10) C 3 0.00000 2.98692 52. RY*( 1) C 4 0.00482 1.27841 53. RY*( 2) C 4 0.00273 0.71501 54. RY*( 3) C 4 0.00061 1.93048 55. RY*( 4) C 4 0.00040 0.76544 56. RY*( 5) C 4 0.00023 1.11017 57. RY*( 6) C 4 0.00010 2.42525 58. RY*( 7) C 4 0.00005 3.50318 59. RY*( 8) C 4 0.00001 2.43672 60. RY*( 9) C 4 0.00000 1.79023 61. RY*( 10) C 4 0.00000 2.98682 62. RY*( 1) C 5 0.00482 1.27841 63. RY*( 2) C 5 0.00273 0.71501 64. RY*( 3) C 5 0.00061 1.93047 65. RY*( 4) C 5 0.00040 0.76545 66. RY*( 5) C 5 0.00023 1.11016 67. RY*( 6) C 5 0.00010 2.42525 68. RY*( 7) C 5 0.00005 3.50318 69. RY*( 8) C 5 0.00001 2.43590 70. RY*( 9) C 5 0.00000 1.79023 71. RY*( 10) C 5 0.00000 2.98765 72. RY*( 1) C 6 0.00482 1.27841 73. RY*( 2) C 6 0.00273 0.71501 74. RY*( 3) C 6 0.00061 1.93047 75. RY*( 4) C 6 0.00040 0.76546 76. RY*( 5) C 6 0.00023 1.11018 77. RY*( 6) C 6 0.00010 2.42525 78. RY*( 7) C 6 0.00005 3.50318 79. RY*( 8) C 6 0.00001 2.43662 80. RY*( 9) C 6 0.00000 1.79023 81. RY*( 10) C 6 0.00000 2.98692 82. RY*( 1) H 7 0.00083 0.57381 83. RY*( 2) H 7 0.00012 2.23637 84. RY*( 3) H 7 0.00006 2.54041 85. RY*( 4) H 7 0.00001 3.02163 86. RY*( 1) H 8 0.00083 0.57381 87. RY*( 2) H 8 0.00012 2.23637 88. RY*( 3) H 8 0.00006 2.54041 89. RY*( 4) H 8 0.00001 3.02163 90. RY*( 1) H 9 0.00083 0.57381 91. RY*( 2) H 9 0.00012 2.23637 92. RY*( 3) H 9 0.00006 2.54041 93. RY*( 4) H 9 0.00001 3.02163 94. RY*( 1) H 10 0.00083 0.57381 95. RY*( 2) H 10 0.00012 2.23637 96. RY*( 3) H 10 0.00006 2.54041 97. RY*( 4) H 10 0.00001 3.02162 98. RY*( 1) H 11 0.00083 0.57381 99. RY*( 2) H 11 0.00012 2.23637 100. RY*( 3) H 11 0.00006 2.54041 101. RY*( 4) H 11 0.00001 3.02163 102. RY*( 1) H 12 0.00083 0.57381 103. RY*( 2) H 12 0.00012 2.23637 104. RY*( 3) H 12 0.00006 2.54041 105. RY*( 4) H 12 0.00001 3.02162 106. BD*( 1) C 1 - C 2 0.01575 0.58793 107. BD*( 1) C 1 - C 6 0.01575 0.58799 108. BD*( 2) C 1 - C 6 0.33255 0.04286 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48611 110. BD*( 1) C 2 - C 3 0.01575 0.58799 111. BD*( 2) C 2 - C 3 0.33255 0.04286 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48611 113. BD*( 1) C 3 - C 4 0.01575 0.58793 114. BD*( 1) C 3 - H 9 0.01225 0.48611 115. BD*( 1) C 4 - C 5 0.01575 0.58799 116. BD*( 2) C 4 - C 5 0.33255 0.04286 111(v),108(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48611 118. BD*( 1) C 5 - C 6 0.01575 0.58793 119. BD*( 1) C 5 - H 11 0.01225 0.48611 120. BD*( 1) C 6 - H 12 0.01225 0.48611 ------------------------------- Total Lewis 40.77442 ( 97.0820%) Valence non-Lewis 1.16564 ( 2.7753%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9416 -0.0010 0.0003 0.0005 5.4503 7.6074 Low frequencies --- 414.5266 414.5883 621.0905 Diagonal vibrational polarizability: 0.2795337 0.2795257 4.1399571 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 -- 414.5266 414.5883 621.0905 Red. masses -- 2.9444 2.9443 6.0751 Frc consts -- 0.2981 0.2982 1.3807 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 0.20 0.00 0.00 -0.13 0.24 -0.21 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.24 0.15 0.01 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 -0.11 0.22 0.24 0.00 4 6 0.00 0.00 0.20 0.00 0.00 -0.13 -0.24 0.21 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.24 -0.15 -0.01 0.00 6 6 0.00 0.00 -0.21 0.00 0.00 -0.11 -0.22 -0.24 0.00 7 1 0.00 0.00 0.44 0.00 0.00 -0.28 0.33 -0.03 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.52 -0.22 -0.02 0.00 9 1 0.00 0.00 -0.46 0.00 0.00 -0.24 0.32 0.08 0.00 10 1 0.00 0.00 0.44 0.00 0.00 -0.28 -0.33 0.03 0.00 11 1 0.00 0.00 0.02 0.00 0.00 0.52 0.22 0.02 0.00 12 1 0.00 0.00 -0.46 0.00 0.00 -0.24 -0.32 -0.08 0.00 4 5 6 A A A Frequencies -- 621.1067 694.6922 718.3907 Red. masses -- 6.0748 1.0848 3.8762 Frc consts -- 1.3808 0.3085 1.1786 IR Inten -- 0.0000 74.2416 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.02 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.22 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.22 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.02 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.22 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.08 -0.25 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.03 0.36 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.04 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.08 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.03 -0.36 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.04 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.2649 865.3002 974.5661 Red. masses -- 1.2476 1.2476 1.3588 Frc consts -- 0.5503 0.5504 0.7604 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 0.02 0.00 0.00 -0.10 2 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.05 3 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.06 4 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.10 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.05 6 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.06 7 1 0.00 0.00 0.55 0.00 0.00 -0.14 0.00 0.00 0.57 8 1 0.00 0.00 0.40 0.00 0.00 0.41 0.00 0.00 -0.25 9 1 0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 -0.32 10 1 0.00 0.00 -0.55 0.00 0.00 0.14 0.00 0.00 0.57 11 1 0.00 0.00 -0.40 0.00 0.00 -0.41 0.00 0.00 -0.25 12 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 -0.32 10 11 12 A A A Frequencies -- 974.5871 1013.2167 1017.8034 Red. masses -- 1.3588 1.2231 6.5561 Frc consts -- 0.7604 0.7398 4.0015 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 0.01 0.00 0.00 -0.06 0.26 -0.13 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.02 0.29 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.24 -0.16 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.06 0.26 -0.13 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.06 -0.02 0.29 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.24 -0.16 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.40 0.26 -0.13 0.00 8 1 0.00 0.00 0.51 0.00 0.00 -0.40 -0.02 0.29 0.00 9 1 0.00 0.00 -0.47 0.00 0.00 0.40 -0.24 -0.16 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 -0.40 0.26 -0.13 0.00 11 1 0.00 0.00 0.51 0.00 0.00 0.40 -0.02 0.29 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 -0.40 -0.24 -0.16 0.00 13 14 15 A A A Frequencies -- 1019.5206 1066.4607 1066.4897 Red. masses -- 6.0147 1.6870 1.6868 Frc consts -- 3.6834 1.1304 1.1304 IR Inten -- 0.0000 3.3848 3.3824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.12 0.00 0.04 -0.09 0.00 -0.10 -0.01 0.00 2 6 -0.02 0.27 0.00 -0.08 0.03 0.00 0.02 0.11 0.00 3 6 0.23 0.15 0.00 0.09 0.08 0.00 0.06 -0.05 0.00 4 6 0.25 -0.12 0.00 0.04 -0.09 0.00 -0.10 -0.01 0.00 5 6 0.02 -0.27 0.00 -0.08 0.03 0.00 0.02 0.11 0.00 6 6 -0.23 -0.15 0.00 0.09 0.08 0.00 0.06 -0.05 0.00 7 1 -0.27 0.13 0.00 -0.11 -0.40 0.00 -0.24 -0.28 0.00 8 1 -0.02 0.30 0.00 -0.52 0.01 0.00 0.17 0.13 0.00 9 1 0.25 0.17 0.00 0.04 0.16 0.00 0.32 -0.43 0.00 10 1 0.27 -0.13 0.00 -0.11 -0.40 0.00 -0.24 -0.28 0.00 11 1 0.02 -0.30 0.00 -0.52 0.01 0.00 0.17 0.13 0.00 12 1 -0.25 -0.17 0.00 0.04 0.16 0.00 0.32 -0.43 0.00 16 17 18 A A A Frequencies -- 1179.6357 1202.4944 1202.5134 Red. masses -- 1.0809 1.1346 1.1345 Frc consts -- 0.8862 0.9666 0.9666 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.03 0.05 0.00 0.01 0.01 0.00 2 6 0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.00 3 6 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.03 0.05 0.00 4 6 -0.01 -0.03 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.00 5 6 0.03 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.00 6 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 -0.18 -0.37 0.00 0.25 0.50 0.00 0.06 0.11 0.00 8 1 0.41 0.03 0.00 -0.39 -0.02 0.00 0.42 0.03 0.00 9 1 -0.23 0.34 0.00 -0.10 0.14 0.00 -0.30 0.46 0.00 10 1 -0.18 -0.37 0.00 -0.25 -0.50 0.00 -0.06 -0.11 0.00 11 1 0.41 0.03 0.00 0.39 0.02 0.00 -0.42 -0.03 0.00 12 1 -0.23 0.34 0.00 0.10 -0.14 0.00 0.30 -0.46 0.00 19 20 21 A A A Frequencies -- 1355.5255 1380.6819 1524.4508 Red. masses -- 6.6485 1.2476 2.0341 Frc consts -- 7.1976 1.4012 2.7851 IR Inten -- 0.0000 0.0000 6.6238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.26 0.00 -0.03 -0.05 0.00 -0.02 0.12 0.00 2 6 0.29 0.02 0.00 -0.06 0.00 0.00 0.15 -0.01 0.00 3 6 -0.16 0.24 0.00 -0.03 0.05 0.00 -0.05 -0.09 0.00 4 6 -0.13 -0.26 0.00 0.03 0.05 0.00 -0.02 0.12 0.00 5 6 0.29 0.02 0.00 0.06 0.00 0.00 0.15 -0.01 0.00 6 6 -0.16 0.24 0.00 0.03 -0.05 0.00 -0.05 -0.09 0.00 7 1 0.13 0.26 0.00 0.18 0.36 0.00 -0.24 -0.29 0.00 8 1 -0.28 -0.02 0.00 0.40 0.03 0.00 -0.52 -0.06 0.00 9 1 0.16 -0.24 0.00 0.22 -0.34 0.00 -0.18 0.07 0.00 10 1 0.13 0.26 0.00 -0.18 -0.36 0.00 -0.24 -0.29 0.00 11 1 -0.28 -0.02 0.00 -0.40 -0.03 0.00 -0.52 -0.06 0.00 12 1 0.16 -0.24 0.00 -0.22 0.34 0.00 -0.18 0.07 0.00 22 23 24 A A A Frequencies -- 1524.4734 1652.6630 1652.7058 Red. masses -- 2.0343 5.3863 5.3867 Frc consts -- 2.7855 8.6678 8.6689 IR Inten -- 6.6277 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.00 0.19 0.23 0.00 -0.05 0.20 0.00 2 6 -0.03 -0.09 0.00 -0.27 -0.10 0.00 0.19 -0.11 0.00 3 6 -0.10 0.10 0.00 0.12 0.10 0.00 -0.19 0.27 0.00 4 6 0.11 0.07 0.00 -0.19 -0.23 0.00 0.05 -0.19 0.00 5 6 -0.03 -0.09 0.00 0.27 0.10 0.00 -0.19 0.11 0.00 6 6 -0.10 0.10 0.00 -0.12 -0.10 0.00 0.19 -0.27 0.00 7 1 -0.10 -0.39 0.00 -0.09 -0.37 0.00 -0.22 -0.10 0.00 8 1 0.12 -0.10 0.00 0.35 -0.07 0.00 -0.22 -0.16 0.00 9 1 0.26 -0.45 0.00 0.15 0.08 0.00 0.22 -0.35 0.00 10 1 -0.10 -0.39 0.00 0.09 0.37 0.00 0.22 0.10 0.00 11 1 0.12 -0.10 0.00 -0.35 0.07 0.00 0.21 0.16 0.00 12 1 0.26 -0.45 0.00 -0.15 -0.08 0.00 -0.22 0.35 0.00 25 26 27 A A A Frequencies -- 3171.6841 3181.2411 3181.2682 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4211 6.4849 6.4851 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 2 6 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 0.03 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 5 6 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.04 0.03 0.00 7 1 -0.37 0.18 0.00 0.47 -0.23 0.00 0.22 -0.10 0.00 8 1 0.03 -0.41 0.00 -0.03 0.47 0.00 0.02 -0.33 0.00 9 1 0.34 0.23 0.00 0.04 0.03 0.00 0.48 0.32 0.00 10 1 -0.37 0.18 0.00 -0.47 0.23 0.00 -0.22 0.10 0.00 11 1 0.03 -0.41 0.00 0.03 -0.47 0.00 -0.02 0.33 0.00 12 1 0.34 0.23 0.00 -0.04 -0.03 0.00 -0.48 -0.32 0.00 28 29 30 A A A Frequencies -- 3196.9089 3196.9424 3207.5127 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5955 6.5956 6.6662 IR Inten -- 46.6224 46.6110 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 2 6 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 4 6 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 5 6 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 6 6 -0.01 -0.01 0.00 0.04 0.03 0.00 0.03 0.02 0.00 7 1 0.49 -0.24 0.00 -0.17 0.09 0.00 -0.36 0.18 0.00 8 1 0.03 -0.44 0.00 0.03 -0.37 0.00 -0.03 0.41 0.00 9 1 0.08 0.06 0.00 -0.47 -0.31 0.00 0.34 0.23 0.00 10 1 0.49 -0.24 0.00 -0.17 0.09 0.00 0.36 -0.18 0.00 11 1 0.03 -0.44 0.00 0.03 -0.37 0.00 0.03 -0.41 0.00 12 1 0.08 0.06 0.00 -0.47 -0.31 0.00 -0.34 -0.23 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 -- 317.20748 317.20872 634.41619 X 0.99958 -0.02903 0.00000 Y 0.02903 0.99958 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27305 0.27305 0.13653 Rotational constants (GHZ): 5.68947 5.68944 2.84473 Zero-point vibrational energy 264125.3 (Joules/Mol) 63.12747 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.41 596.50 893.61 893.63 999.51 (Kelvin) 1033.60 1244.92 1244.97 1402.18 1402.21 1457.79 1464.39 1466.86 1534.40 1534.44 1697.23 1730.12 1730.15 1950.30 1986.49 2193.34 2193.37 2377.81 2377.87 4563.34 4577.09 4577.13 4599.63 4599.68 4614.89 Zero-point correction= 0.100600 (Hartree/Particle) Thermal correction to Energy= 0.104988 Thermal correction to Enthalpy= 0.105933 Thermal correction to Gibbs Free Energy= 0.073138 Sum of electronic and zero-point Energies= -232.157604 Sum of electronic and thermal Energies= -232.153216 Sum of electronic and thermal Enthalpies= -232.152272 Sum of electronic and thermal Free Energies= -232.185066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.881 17.141 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.104 11.179 4.383 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.228490D-33 -33.641133 -77.461572 Total V=0 0.428121D+13 12.631566 29.085257 Vib (Bot) 0.932180D-46 -46.030500 -105.989143 Vib (Bot) 1 0.425355D+00 -0.371248 -0.854830 Vib (Bot) 2 0.425272D+00 -0.371333 -0.855025 Vib (V=0) 0.174662D+01 0.242200 0.557685 Vib (V=0) 1 0.115645D+01 0.063127 0.145355 Vib (V=0) 2 0.115640D+01 0.063107 0.145309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904436D+05 4.956378 11.412482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007976 -0.000016743 0.000000085 2 6 -0.000021865 -0.000000467 -0.000000699 3 6 0.000009749 0.000011677 0.000000730 4 6 0.000011242 -0.000018426 -0.000000135 5 6 -0.000018036 0.000002256 -0.000000420 6 6 0.000010755 0.000021946 0.000000376 7 1 0.000001639 0.000002069 0.000000066 8 1 0.000003703 0.000002379 0.000000023 9 1 -0.000002531 -0.000000202 -0.000000032 10 1 -0.000004237 0.000002245 -0.000000027 11 1 0.000001254 -0.000002493 0.000000082 12 1 0.000000352 -0.000004241 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021946 RMS 0.000008384 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. ITU= 0 Eigenvalues --- 0.01482 0.01483 0.02886 0.03257 0.05072 Eigenvalues --- 0.05073 0.05402 0.06389 0.06390 0.07754 Eigenvalues --- 0.07754 0.10395 0.10395 0.17864 0.19002 Eigenvalues --- 0.19069 0.19071 0.19743 0.28176 0.39376 Eigenvalues --- 0.39376 0.67984 0.67986 0.81979 0.94986 Eigenvalues --- 1.03679 1.11225 1.11231 1.29028 1.29033 Angle between quadratic step and forces= 51.83 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34653 0.00001 0.00000 0.00001 0.00001 -2.34651 Y1 -1.20688 -0.00002 0.00000 -0.00001 -0.00001 -1.20689 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.12803 -0.00002 0.00000 -0.00003 -0.00003 -0.12806 Y2 -2.63559 0.00000 0.00000 0.00000 0.00000 -2.63559 Z2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 2.21845 0.00001 0.00000 0.00001 0.00001 2.21846 Y3 -1.42871 0.00001 0.00000 0.00001 0.00001 -1.42870 Z3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X4 2.34650 0.00001 0.00000 0.00001 0.00001 2.34651 Y4 1.20692 -0.00002 0.00000 -0.00003 -0.00003 1.20689 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.12807 -0.00002 0.00000 -0.00002 -0.00002 0.12806 Y5 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.21848 0.00001 0.00000 0.00002 0.00002 -2.21846 Y6 1.42867 0.00002 0.00000 0.00003 0.00003 1.42870 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -4.17208 0.00000 0.00000 0.00000 0.00000 -4.17208 Y7 -2.14588 0.00000 0.00000 0.00003 0.00003 -2.14585 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.22773 0.00000 0.00000 0.00005 0.00004 -0.22769 Y8 -4.68607 0.00000 0.00000 0.00000 0.00001 -4.68606 Z8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X9 3.94444 0.00000 0.00000 -0.00002 -0.00002 3.94441 Y9 -2.54018 0.00000 0.00000 -0.00003 -0.00003 -2.54021 Z9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X10 4.17212 0.00000 0.00000 -0.00004 -0.00004 4.17208 Y10 2.14581 0.00000 0.00000 0.00004 0.00004 2.14585 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.22765 0.00000 0.00000 0.00003 0.00004 0.22769 Y11 4.68607 0.00000 0.00000 -0.00001 -0.00001 4.68606 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.94440 0.00000 0.00000 -0.00002 -0.00002 -3.94441 Y12 2.54025 0.00000 0.00000 -0.00004 -0.00004 2.54021 Z12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.878121D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|C6H6|BD316|03-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int egral=grid=ultrafine||Benzene 6-31G FREQ||0,1|C,-1.241728,-0.638652,0. |C,-0.067748,-1.394693,0.000003|C,1.173954,-0.756039,-0.000003|C,1.241 716,0.638674,0.|C,0.067773,1.394692,0.000002|C,-1.173967,0.756018,-0.0 00002|H,-2.207772,-1.135553,-0.000001|H,-0.120509,-2.479759,0.000004|H ,2.087306,-1.344205,-0.000004|H,2.207791,1.135516,0.|H,0.120468,2.4797 61,0.000002|H,-2.087284,1.34424,-0.000003||Version=EM64W-G09RevD.01|St ate=1-A|HF=-232.2582044|RMSD=6.877e-009|RMSF=8.384e-006|ZeroPoint=0.10 06|Thermal=0.1049884|Dipole=-0.0000002,-0.0000006,-0.0000004|DipoleDer iv=0.0889639,0.0804045,0.0000003,0.0803696,-0.0259562,-0.0000001,0.000 0006,-0.0000003,-0.1086319,-0.0668346,0.0095478,-0.0000002,0.0096147,0 .1298245,-0.0000011,-0.0000004,0.0000016,-0.1086331,0.0722983,-0.08995 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0.00032839,0.,0.,-0.00395370,0.00000032,-0.00000016,0.02554120||-0.000 00798,0.00001674,-0.00000008,0.00002187,0.00000047,0.00000070,-0.00000 975,-0.00001168,-0.00000073,-0.00001124,0.00001843,0.00000014,0.000018 04,-0.00000226,0.00000042,-0.00001076,-0.00002195,-0.00000038,-0.00000 164,-0.00000207,-0.00000007,-0.00000370,-0.00000238,-0.00000002,0.0000 0253,0.00000020,0.00000003,0.00000424,-0.00000224,0.00000003,-0.000001 25,0.00000249,-0.00000008,-0.00000035,0.00000424,0.00000005|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:23:01 2018.