Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87128/Gau-16025.inp" -scrdir="/home/scan-user-1/run/87128/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16026. 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: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6413684.cx1b/rwf ------------------------------------------------------------------ # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine ------------------------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------- benzene opt ptf --------------- 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. 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 -0.756040 -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 0.756019 -0.000002 7 1 0 -2.207772 -1.135552 -0.000001 8 1 0 -0.120510 -2.479759 0.000004 9 1 0 2.087306 -1.344206 -0.000004 10 1 0 2.207791 1.135515 0.000000 11 1 0 0.120469 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 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792675 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402945 2.155644 1.086348 2.155655 11 H 3.402952 3.879023 3.402975 2.155643 1.086348 12 H 2.155650 3.402981 3.879026 3.402949 2.155648 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402945 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 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 1.086348 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 -1.241759 0.638592 0.000000 2 6 0 -0.067816 1.394690 -0.000003 3 6 0 1.173917 0.756096 0.000003 4 6 0 1.241747 -0.638614 0.000000 5 6 0 0.067841 -1.394688 -0.000002 6 6 0 -1.173931 -0.756075 0.000002 7 1 0 -2.207827 1.135446 0.000001 8 1 0 -0.120629 2.479753 -0.000004 9 1 0 2.087241 1.344306 0.000004 10 1 0 2.207846 -1.135409 0.000000 11 1 0 0.120588 -2.479755 -0.000002 12 1 0 -2.087219 -1.344341 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894657 5.6894438 2.8447274 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 203.2397069905 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) = -232.258204074 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0101 ********************************************************************** 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 0.55038 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 -- 1.92334 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 -- 4.16187 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 0.40512 0.26017 0.51059 -0.27347 0.50390 2 2S 0.01974 0.01289 0.02530 -0.01376 0.02535 3 2PX -0.00012 -0.00012 0.00006 -0.00017 0.00009 4 2PY 0.00006 -0.00024 0.00012 -0.00014 -0.00017 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00262 -0.00516 0.00550 -0.01014 7 3PX 0.00031 0.00044 -0.00066 0.00170 -0.00171 8 3PY -0.00016 0.00128 -0.00043 0.00059 0.00167 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 -0.00251 -0.00485 0.00234 -0.00451 11 4YY -0.00400 -0.00248 -0.00493 0.00249 -0.00438 12 4ZZ -0.00406 -0.00253 -0.00496 0.00259 -0.00478 13 4XY -0.00005 -0.00005 -0.00003 -0.00009 0.00000 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 0.40518 0.57235 0.02980 0.57307 -0.01499 17 2S 0.01974 0.02836 0.00148 0.02883 -0.00075 18 2PX -0.00001 -0.00002 0.00030 0.00002 0.00023 19 2PY 0.00014 0.00000 0.00001 -0.00018 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00578 -0.00030 -0.01154 0.00030 22 3PX 0.00002 0.00006 -0.00150 -0.00017 -0.00147 23 3PY -0.00035 0.00044 -0.00005 0.00259 -0.00014 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00403 -0.00554 -0.00028 -0.00502 0.00014 26 4YY -0.00391 -0.00543 -0.00029 -0.00510 0.00012 27 4ZZ -0.00406 -0.00556 -0.00029 -0.00543 0.00014 28 4XY -0.00001 0.00000 -0.00004 0.00000 -0.00014 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 0.31208 -0.48065 -0.29968 -0.48875 32 2S 0.01974 0.01546 -0.02382 -0.01508 -0.02459 33 2PX 0.00012 0.00014 0.00009 0.00019 0.00007 34 2PY 0.00007 -0.00021 -0.00014 -0.00011 0.00019 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00315 0.00485 0.00603 0.00984 37 3PX -0.00029 -0.00048 -0.00075 -0.00182 -0.00144 38 3PY -0.00019 0.00119 0.00049 0.00033 -0.00185 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 -0.00301 0.00457 0.00256 0.00438 41 4YY -0.00399 -0.00297 0.00464 0.00273 0.00424 42 4ZZ -0.00406 -0.00303 0.00467 0.00284 0.00463 43 4XY 0.00006 0.00004 -0.00003 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 0.40509 -0.26026 -0.51056 -0.27365 0.50380 47 2S 0.01974 -0.01290 -0.02530 -0.01377 0.02535 48 2PX 0.00012 -0.00012 0.00006 0.00017 -0.00009 49 2PY -0.00006 -0.00024 0.00012 0.00014 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00263 0.00515 0.00551 -0.01014 52 3PX -0.00031 0.00044 -0.00066 -0.00170 0.00171 53 3PY 0.00016 0.00128 -0.00043 -0.00059 -0.00167 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00393 0.00251 0.00485 0.00234 -0.00451 56 4YY -0.00400 0.00248 0.00493 0.00249 -0.00438 57 4ZZ -0.00406 0.00253 0.00496 0.00259 -0.00478 58 4XY -0.00005 0.00004 0.00003 -0.00009 0.00000 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 0.40520 -0.57233 -0.03001 0.57307 -0.01509 62 2S 0.01974 -0.02836 -0.00149 0.02883 -0.00076 63 2PX 0.00001 -0.00002 0.00030 -0.00001 -0.00023 64 2PY -0.00014 0.00000 0.00001 0.00018 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00578 0.00030 -0.01154 0.00030 67 3PX -0.00002 0.00006 -0.00150 0.00016 0.00147 68 3PY 0.00035 0.00044 -0.00005 -0.00259 0.00014 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00403 0.00554 0.00029 -0.00502 0.00014 71 4YY -0.00391 0.00543 0.00029 -0.00510 0.00012 72 4ZZ -0.00406 0.00556 0.00029 -0.00543 0.00014 73 4XY -0.00001 0.00000 0.00004 0.00000 -0.00014 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 -0.31194 0.48071 -0.29956 -0.48885 77 2S 0.01974 -0.01546 0.02382 -0.01507 -0.02459 78 2PX -0.00012 0.00014 0.00009 -0.00019 -0.00007 79 2PY -0.00007 -0.00021 -0.00014 0.00011 -0.00019 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 0.00315 -0.00485 0.00603 0.00984 82 3PX 0.00029 -0.00048 -0.00075 0.00182 0.00144 83 3PY 0.00019 0.00119 0.00049 -0.00033 0.00185 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00301 -0.00457 0.00256 0.00439 86 4YY -0.00399 0.00297 -0.00464 0.00273 0.00425 87 4ZZ -0.00406 0.00303 -0.00467 0.00284 0.00463 88 4XY 0.00006 -0.00004 0.00003 0.00007 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 -0.00013 -0.00026 0.00014 -0.00027 92 2S 0.00089 0.00038 0.00075 -0.00024 0.00044 93 3PX -0.00003 -0.00004 -0.00009 0.00007 -0.00016 94 3PY 0.00002 0.00003 0.00004 -0.00007 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 -0.00029 -0.00002 -0.00030 0.00001 97 2S 0.00089 0.00084 0.00004 0.00050 -0.00001 98 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00003 99 3PY 0.00003 0.00011 0.00001 0.00020 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00016 0.00025 0.00016 0.00026 102 2S 0.00089 0.00046 -0.00071 -0.00026 -0.00042 103 3PX 0.00003 0.00004 -0.00008 -0.00007 -0.00015 104 3PY 0.00002 0.00004 -0.00004 -0.00008 -0.00008 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 0.00013 0.00026 0.00014 -0.00027 107 2S 0.00089 -0.00038 -0.00075 -0.00024 0.00044 108 3PX 0.00003 -0.00004 -0.00009 -0.00007 0.00016 109 3PY -0.00002 0.00003 0.00004 0.00007 -0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 0.00029 0.00002 -0.00030 0.00001 112 2S 0.00089 -0.00084 -0.00004 0.00050 -0.00001 113 3PX 0.00000 0.00000 -0.00001 0.00001 -0.00003 114 3PY -0.00003 0.00011 0.00001 -0.00020 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00016 -0.00025 0.00016 0.00026 117 2S 0.00089 -0.00046 0.00071 -0.00026 -0.00042 118 3PX -0.00003 0.00004 -0.00008 0.00007 0.00015 119 3PY -0.00002 0.00004 -0.00004 0.00008 0.00008 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 1 1 C 1S 0.40558 -0.09417 -0.11439 -0.06409 0.05330 2 2S 0.02099 0.18014 0.22547 0.12633 -0.11028 3 2PX 0.00019 0.05546 -0.00655 0.05668 0.11129 4 2PY -0.00010 -0.02853 -0.05992 0.08377 0.14019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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-0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 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 0.22179 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00042 119 3PY 0.00000 0.00000 0.00000 0.00025 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.74876 4 2PY 0.75800 5 2PZ 0.56282 6 3S 0.50827 7 3PX 0.20419 8 3PY 0.17513 9 3PZ 0.42624 10 4XX -0.00012 11 4YY -0.00034 12 4ZZ -0.02442 13 4XY 0.01267 14 4XZ 0.00293 15 4YZ 0.00526 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.76128 19 2PY 0.74549 20 2PZ 0.56282 21 3S 0.50827 22 3PX 0.16480 23 3PY 0.21452 24 3PZ 0.42624 25 4XX 0.00046 26 4YY 0.00084 27 4ZZ -0.02442 28 4XY 0.01092 29 4XZ 0.00609 30 4YZ 0.00210 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.75011 34 2PY 0.75666 35 2PZ 0.56282 36 3S 0.50827 37 3PX 0.19998 38 3PY 0.17933 39 3PZ 0.42624 40 4XX -0.00037 41 4YY -0.00053 42 4ZZ -0.02442 43 4XY 0.01312 44 4XZ 0.00327 45 4YZ 0.00493 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.74878 49 2PY 0.75799 50 2PZ 0.56282 51 3S 0.50827 52 3PX 0.20418 53 3PY 0.17514 54 3PZ 0.42624 55 4XX -0.00011 56 4YY -0.00034 57 4ZZ -0.02442 58 4XY 0.01267 59 4XZ 0.00293 60 4YZ 0.00526 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.76127 64 2PY 0.74549 65 2PZ 0.56282 66 3S 0.50827 67 3PX 0.16480 68 3PY 0.21452 69 3PZ 0.42624 70 4XX 0.00046 71 4YY 0.00084 72 4ZZ -0.02442 73 4XY 0.01092 74 4XZ 0.00609 75 4YZ 0.00210 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.75010 79 2PY 0.75667 80 2PZ 0.56282 81 3S 0.50827 82 3PX 0.19999 83 3PY 0.17932 84 3PZ 0.42624 85 4XX -0.00037 86 4YY -0.00053 87 4ZZ -0.02442 88 4XY 0.01312 89 4XZ 0.00327 90 4YZ 0.00493 91 7 H 1S 0.53861 92 2S 0.36406 93 3PX 0.00688 94 3PY 0.00325 95 3PZ 0.00274 96 8 H 1S 0.53861 97 2S 0.36406 98 3PX 0.00196 99 3PY 0.00817 100 3PZ 0.00274 101 9 H 1S 0.53861 102 2S 0.36406 103 3PX 0.00635 104 3PY 0.00377 105 3PZ 0.00274 106 10 H 1S 0.53861 107 2S 0.36406 108 3PX 0.00688 109 3PY 0.00325 110 3PZ 0.00274 111 11 H 1S 0.53861 112 2S 0.36406 113 3PX 0.00196 114 3PY 0.00817 115 3PZ 0.00274 116 12 H 1S 0.53861 117 2S 0.36406 118 3PX 0.00635 119 3PY 0.00377 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803313 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 4.803308 0.549447 -0.035812 -0.040486 4 C -0.040486 -0.035812 0.549447 4.803313 0.549482 -0.035811 5 C -0.035812 -0.040486 -0.035812 0.549482 4.803314 0.549447 6 C 0.549482 -0.035812 -0.040486 -0.035811 0.549447 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 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 -0.042224 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 -0.042224 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 -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634471 -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 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634471 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634472 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084458 2 C -0.084458 3 C -0.084453 4 C -0.084457 5 C -0.084458 6 C -0.084453 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 0.000003 4 C -0.000001 5 C -0.000002 6 C 0.000003 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= 0.0001 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= -270.7411 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= 2.032397069905D+02 E-N=-9.438473155844D+02 KE= 2.299421341560D+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 1.605285 9 O -0.740001 1.605284 10 O -0.597356 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 0.932318 18 O -0.339602 1.389991 19 O -0.339601 1.389991 20 O -0.246901 1.117530 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 0.956968 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 1.473186 32 V 0.300650 1.473182 33 V 0.318137 1.525613 34 V 0.318138 1.525614 35 V 0.467285 1.459072 36 V 0.527011 1.993700 37 V 0.548143 2.907612 38 V 0.550375 1.681246 39 V 0.561013 1.936313 40 V 0.591859 1.506263 41 V 0.601158 2.488455 42 V 0.601159 2.488463 43 V 0.601538 2.040168 44 V 0.601538 2.040168 45 V 0.624625 1.981857 46 V 0.624626 1.981860 47 V 0.667099 2.202950 48 V 0.667099 2.202949 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 2.381385 54 V 0.844166 2.381386 55 V 0.924502 2.492980 56 V 0.936941 2.434162 57 V 0.936942 2.434163 58 V 0.958314 2.938709 59 V 1.078896 2.075122 60 V 1.078897 2.075125 61 V 1.129517 2.258333 62 V 1.129520 2.258334 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 2.555482 69 V 1.428337 2.555484 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 1.923344 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 2.073991 3.347294 84 V 2.073994 3.347299 85 V 2.296351 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 2.414726 3.342570 93 V 2.443317 3.813317 94 V 2.443318 3.813314 95 V 2.494420 4.090782 96 V 2.494421 4.090785 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 3.925831 102 V 2.771446 3.825817 103 V 2.811010 4.248787 104 V 2.811013 4.248790 105 V 3.048709 4.436735 106 V 3.048710 4.436740 107 V 3.192225 5.012333 108 V 3.234622 4.847862 109 V 3.247510 4.867677 110 V 3.247511 4.867673 111 V 3.394033 4.945476 112 V 3.508530 5.395895 113 V 3.508532 5.395900 114 V 3.952082 5.924225 115 V 4.130338 10.116252 116 V 4.161874 10.149502 117 V 4.161875 10.149504 118 V 4.438950 9.908835 119 V 4.438951 9.908831 120 V 4.830513 10.081621 Total kinetic energy from orbitals= 2.299421341560D+02 ******************************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 opt ptf Storage needed: 43764 in NPA, 58119 in NBO (1703935184 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) 1.17102 -0.04454 6 C 1 px Ryd( 3p) 0.00504 1.03620 7 C 1 py Val( 2p) 1.09262 -0.03336 8 C 1 py Ryd( 3p) 0.00453 0.78702 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) 0.00071 2.54116 12 C 1 dxz Ryd( 3d) 0.00035 1.91621 13 C 1 dyz Ryd( 3d) 0.00047 1.94290 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.49993 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 4.03457 20 C 2 px Val( 2p) 1.06473 -0.02939 21 C 2 px Ryd( 3p) 0.00435 0.69842 22 C 2 py Val( 2p) 1.19890 -0.04851 23 C 2 py Ryd( 3p) 0.00522 1.12481 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 2.45801 27 C 2 dxz Ryd( 3d) 0.00051 1.95237 28 C 2 dyz Ryd( 3d) 0.00030 1.90674 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.58308 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) 1.15970 -0.04292 36 C 3 px Ryd( 3p) 0.00496 1.00022 37 C 3 py Val( 2p) 1.10393 -0.03498 38 C 3 py Ryd( 3p) 0.00460 0.82301 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) 0.00073 2.56246 42 C 3 dxz Ryd( 3d) 0.00036 1.92009 43 C 3 dyz Ryd( 3d) 0.00045 1.93903 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.47862 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) 1.17103 -0.04454 51 C 4 px Ryd( 3p) 0.00504 1.03623 52 C 4 py Val( 2p) 1.09260 -0.03336 53 C 4 py Ryd( 3p) 0.00453 0.78700 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) 0.00071 2.54113 57 C 4 dxz Ryd( 3d) 0.00035 1.91623 58 C 4 dyz Ryd( 3d) 0.00047 1.94288 59 C 4 dx2y2 Ryd( 3d) 0.00066 2.49995 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 4.03457 65 C 5 px Val( 2p) 1.06473 -0.02939 66 C 5 px Ryd( 3p) 0.00435 0.69842 67 C 5 py Val( 2p) 1.19890 -0.04851 68 C 5 py Ryd( 3p) 0.00522 1.12481 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 2.45800 72 C 5 dxz Ryd( 3d) 0.00051 1.95237 73 C 5 dyz Ryd( 3d) 0.00030 1.90674 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.58308 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) 1.15969 -0.04292 81 C 6 px Ryd( 3p) 0.00496 1.00019 82 C 6 py Val( 2p) 1.10395 -0.03498 83 C 6 py Ryd( 3p) 0.00460 0.82304 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) 0.00073 2.56249 87 C 6 dxz Ryd( 3d) 0.00036 1.92006 88 C 6 dyz Ryd( 3d) 0.00045 1.93905 89 C 6 dx2y2 Ryd( 3d) 0.00064 2.47860 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) 0.00034 2.92689 94 H 7 py Ryd( 2p) 0.00014 2.64264 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 2.54157 99 H 8 py Ryd( 2p) 0.00042 3.02796 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 2.88584 104 H 9 py Ryd( 2p) 0.00017 2.68369 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) 0.00034 2.92692 109 H 10 py Ryd( 2p) 0.00014 2.64262 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 2.54157 114 H 11 py Ryd( 2p) 0.00042 3.02797 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 2.88582 119 H 12 py Ryd( 2p) 0.00017 2.68372 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 0.6645 -0.0034 0.4525 0.0355 0.0000 0.0000 0.0144 0.0000 0.0000 0.0082 -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 -0.6868 -0.0309 -0.4179 0.0178 0.0000 0.0000 0.0157 0.0000 0.0000 0.0054 -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 0.0185 -0.0309 -0.8037 -0.0179 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0163 -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 -0.0596 -0.0325 0.8017 0.0148 0.0000 0.0000 -0.0001 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 0.0107 -0.0163 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 0.0091 0.0173 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 0.7460 -0.0130 -0.3837 0.0067 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0097 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0203 0.0104 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 0.7241 0.0291 -0.3492 0.0207 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0084 -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 -0.7053 0.0000 0.3859 0.0357 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0108 -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 0.0104 -0.0165 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 -0.0195 -0.0011 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 -0.0408 0.0007 0.8379 -0.0146 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0011 -0.0228 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 -0.0596 -0.0325 0.8017 0.0148 0.0000 0.0000 0.0001 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 0.0185 -0.0309 -0.8037 -0.0179 0.0000 0.0000 0.0031 0.0000 0.0000 0.0163 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 0.7052 -0.0123 0.4542 -0.0079 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0191 -0.0123 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 -0.6645 0.0034 -0.4525 -0.0355 0.0000 0.0000 0.0144 0.0000 0.0000 0.0082 -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 0.6868 0.0309 0.4179 -0.0178 0.0000 0.0000 0.0157 0.0000 0.0000 0.0054 -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 -0.0008 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 0.0088 0.0174 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 0.5437 0.0126 -0.0010 0.7460 -0.0130 -0.3836 0.0067 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0097 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0203 0.0104 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 -0.7241 -0.0291 0.3493 -0.0208 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0084 -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 0.7053 0.0000 -0.3859 -0.0357 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0108 -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 -0.0407 0.0007 0.8379 -0.0146 0.0000 0.0000 0.0016 0.0000 0.0000 0.0166 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0011 -0.0228 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 0.7052 -0.0123 0.4542 -0.0079 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0069 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0191 -0.0123 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 -0.0268 -0.8550 0.0138 0.4398 0.0000 0.0000 0.2143 0.0000 0.0000 -0.1533 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 -0.0180 0.4534 -0.0351 0.8815 0.0000 0.0000 -0.0734 0.0000 0.0000 -0.1026 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 0.4136 0.9016 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 0.3560 -0.0326 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 0.0178 0.0151 -0.0092 -0.0078 0.0000 0.0000 -0.1455 0.0000 0.0000 0.1043 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 -0.0015 -0.0467 0.0301 0.9603 0.0000 0.0000 0.0256 0.0000 0.0000 0.2622 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 0.9901 -0.0019 0.0482 0.0000 0.0000 0.1255 0.0000 0.0000 -0.0122 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 0.9920 0.0036 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 -0.1175 -0.3376 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 0.0010 0.0009 -0.0200 -0.0170 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.1782 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 0.0254 0.8083 0.0163 0.5206 0.0000 0.0000 -0.2399 0.0000 0.0000 -0.1090 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 0.0214 -0.5367 -0.0332 0.8334 0.0000 0.0000 0.0521 0.0000 0.0000 -0.1148 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.5741 0.8090 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 -0.2063 -0.2920 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 -0.0168 -0.0143 -0.0108 -0.0092 0.0000 0.0000 0.1630 0.0000 0.0000 0.0739 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%)d12.70( 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 0.0268 0.8550 -0.0138 -0.4397 0.0000 0.0000 0.2143 0.0000 0.0000 -0.1533 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 -0.0180 0.4533 -0.0351 0.8815 0.0000 0.0000 0.0733 0.0000 0.0000 0.1026 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.4929 0.8609 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 -0.2336 0.2706 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 -0.0178 -0.0151 0.0092 0.0077 0.0000 0.0000 -0.1457 0.0000 0.0000 0.1041 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 0.0015 0.0467 -0.0301 -0.9603 0.0000 0.0000 0.0256 0.0000 0.0000 0.2622 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 0.9901 -0.0019 0.0481 0.0000 0.0000 -0.1255 0.0000 0.0000 0.0123 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.46( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 0.9876 0.0927 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 -0.1498 0.3246 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 -0.0010 -0.0008 0.0200 0.0170 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.1782 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%)d12.78( 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 -0.0254 -0.8083 -0.0163 -0.5207 0.0000 0.0000 -0.2399 0.0000 0.0000 -0.1090 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 0.0214 -0.5368 -0.0332 0.8333 0.0000 0.0000 -0.0522 0.0000 0.0000 0.1148 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 -0.4991 0.8573 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 0.3512 0.0670 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 0.0168 0.0143 0.0109 0.0092 0.0000 0.0000 0.1629 0.0000 0.0000 0.0741 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%)d12.70( 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 0.0070 -0.0036 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 0.0004 -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 -0.0067 -0.0043 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 -0.0070 0.0036 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 -0.0004 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 0.0067 0.0043 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 -0.6645 0.0034 -0.4525 -0.0355 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0082 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 0.6868 0.0309 0.4179 -0.0178 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0054 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 0.0185 -0.0309 -0.8037 -0.0179 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0163 -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 -0.0596 -0.0325 0.8017 0.0148 0.0000 0.0000 -0.0001 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 0.0107 -0.0163 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 0.0091 0.0173 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 -0.7460 0.0130 0.3837 -0.0067 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0097 -0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0203 -0.0104 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 -0.7241 -0.0291 0.3492 -0.0207 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0084 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 0.7053 0.0000 -0.3859 -0.0357 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0108 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 -0.0104 0.0165 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 0.0195 0.0011 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 0.0408 -0.0007 -0.8379 0.0146 0.0000 0.0000 0.0016 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0011 0.0228 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 0.0596 0.0325 -0.8017 -0.0148 0.0000 0.0000 -0.0001 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 -0.0185 0.0309 0.8037 0.0179 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0163 -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 -0.7052 0.0123 -0.4542 0.0079 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0069 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0191 0.0123 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 0.6645 -0.0034 0.4525 0.0355 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0082 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 -0.6868 -0.0309 -0.4179 0.0178 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0054 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 -0.0008 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 0.0088 0.0174 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 -0.5437 -0.0126 0.0010 -0.7460 0.0130 0.3836 -0.0067 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0097 0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0203 -0.0104 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 0.7241 0.0291 -0.3493 0.0208 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0084 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 -0.7053 0.0000 0.3859 0.0357 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0108 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 0.0407 -0.0007 -0.8379 0.0146 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0011 0.0228 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 -0.7052 0.0123 -0.4542 0.0079 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0191 0.0123 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 32.8 90.0 36.4 3.7 90.0 209.1 3.7 2. BD ( 1) C 1 - C 6 90.0 272.8 90.0 269.1 3.7 90.0 96.4 3.7 3. BD ( 2) C 1 - C 6 90.0 272.8 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 332.8 90.0 336.4 3.7 90.0 149.1 3.7 6. BD ( 2) C 2 - C 3 90.0 332.8 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 272.8 90.0 276.4 3.7 90.0 89.1 3.7 10. BD ( 1) C 4 - C 5 90.0 212.8 90.0 216.4 3.7 90.0 29.1 3.7 11. BD ( 2) C 4 - C 5 90.0 212.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 152.8 90.0 156.4 3.7 90.0 329.1 3.7 108. BD*( 2) C 1 - C 6 90.0 272.8 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 332.8 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 212.8 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 1.11016 27. RY*( 6) C 1 0.00010 2.42525 28. RY*( 7) C 1 0.00005 3.50319 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 2.98681 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 3.50318 39. RY*( 8) C 2 0.00001 2.43674 40. RY*( 9) C 2 0.00000 1.79023 41. RY*( 10) C 2 0.00000 2.98681 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 1.93048 45. RY*( 4) C 3 0.00040 0.76544 46. RY*( 5) C 3 0.00023 1.11017 47. RY*( 6) C 3 0.00010 2.42525 48. RY*( 7) C 3 0.00005 3.50317 49. RY*( 8) C 3 0.00001 2.43661 50. RY*( 9) C 3 0.00000 1.79023 51. RY*( 10) C 3 0.00000 2.98694 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 1.11016 57. RY*( 6) C 4 0.00010 2.42525 58. RY*( 7) C 4 0.00005 3.50319 59. RY*( 8) C 4 0.00001 2.43673 60. RY*( 9) C 4 0.00000 1.79023 61. RY*( 10) C 4 0.00000 2.98681 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 2.43592 70. RY*( 9) C 5 0.00000 1.79023 71. RY*( 10) C 5 0.00000 2.98763 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 1.93046 75. RY*( 4) C 6 0.00040 0.76545 76. RY*( 5) C 6 0.00023 1.11017 77. RY*( 6) C 6 0.00010 2.42525 78. RY*( 7) C 6 0.00005 3.50317 79. RY*( 8) C 6 0.00001 2.43661 80. RY*( 9) C 6 0.00000 1.79023 81. RY*( 10) C 6 0.00000 2.98694 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 3.02162 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 3.02163 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 3.02162 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 3.02163 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 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\30-Jan-2014 \0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine \\benzene opt ptf\\0,1\C,0,-1.24172787,-0.63865179,-0.00000011\C,0,-0. 06774844,-1.39469282,0.00000275\C,0,1.17395357,-0.75603978,-0.00000292 \C,0,1.2417164,0.6386741,0.00000034\C,0,0.06777339,1.39469161,0.000002 44\C,0,-1.17396713,0.75601876,-0.00000223\H,0,-2.20777201,-1.13555231, -0.00000093\H,0,-0.12050968,-2.47975918,0.00000383\H,0,2.08730606,-1.3 442055,-0.00000376\H,0,2.20779121,1.13551512,0.00000048\H,0,0.12046852 ,2.47976126,0.00000191\H,0,-2.08728366,1.34424018,-0.00000313\\Version =ES64L-G09RevD.01\State=1-A\HF=-232.2582041\RMSD=3.676e-09\Dipole=0.00 00003,-0.0000001,-0.0000004\Quadrupole=1.7502065,1.7501645,-3.5003709, 0.0000161,0.000001,-0.0000015\PG=C01 [X(C6H6)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 21.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 18:22:23 2014.