Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 420. 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 19-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisati on.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------------ Cyclohexane Chair Optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.19397 -2.16959 0. C -3.67887 -2.16959 0. C -3.12693 -0.75851 0. C -3.6766 0.04602 1.16066 C -5.19172 0.04668 1.16017 C -5.74452 -1.36394 1.15888 H -2.00834 -0.7925 0.06271 H -3.30632 -2.71523 0.90656 H -3.30357 -2.71945 -0.90191 H -5.56666 -1.73656 -0.96539 H -5.56957 -3.22381 0.0635 H -3.30406 -0.38882 2.12527 H -3.30057 1.10016 1.09867 H -5.56704 0.59611 2.06229 H -5.56358 0.59329 0.25385 H -5.47852 -1.86966 2.12419 H -6.86307 -1.32888 1.09394 H -3.39555 -0.25288 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,18) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1218 estimate D2E/DX2 ! ! R13 R(4,13) 1.1209 estimate D2E/DX2 ! ! R14 R(5,6) 1.5151 estimate D2E/DX2 ! ! R15 R(5,14) 1.121 estimate D2E/DX2 ! ! R16 R(5,15) 1.1218 estimate D2E/DX2 ! ! R17 R(6,16) 1.1218 estimate D2E/DX2 ! ! R18 R(6,17) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,18) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4111 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5868 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4233 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5746 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A26 A(4,5,14) 109.5589 estimate D2E/DX2 ! ! A27 A(4,5,15) 109.3871 estimate D2E/DX2 ! ! A28 A(6,5,14) 109.5649 estimate D2E/DX2 ! ! A29 A(6,5,15) 109.3914 estimate D2E/DX2 ! ! A30 A(14,5,15) 107.4801 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A32 A(1,6,16) 109.4108 estimate D2E/DX2 ! ! A33 A(1,6,17) 109.5686 estimate D2E/DX2 ! ! A34 A(5,6,16) 109.42 estimate D2E/DX2 ! ! A35 A(5,6,17) 109.5728 estimate D2E/DX2 ! ! A36 A(16,6,17) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,17) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D14 D(10,1,6,16) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,17) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D17 D(11,1,6,16) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,17) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(1,2,3,18) -65.7573 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D24 D(8,2,3,18) 173.1966 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D27 D(9,2,3,18) 55.6092 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 65.7936 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -176.5742 estimate D2E/DX2 ! ! D31 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D32 D(7,3,4,12) -55.5468 estimate D2E/DX2 ! ! D33 D(7,3,4,13) 62.0853 estimate D2E/DX2 ! ! D34 D(18,3,4,5) 65.7833 estimate D2E/DX2 ! ! D35 D(18,3,4,12) -173.1864 estimate D2E/DX2 ! ! D36 D(18,3,4,13) -55.5543 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D38 D(3,4,5,14) 176.6158 estimate D2E/DX2 ! ! D39 D(3,4,5,15) -65.8064 estimate D2E/DX2 ! ! D40 D(12,4,5,6) -65.785 estimate D2E/DX2 ! ! D41 D(12,4,5,14) 55.5927 estimate D2E/DX2 ! ! D42 D(12,4,5,15) 173.1705 estimate D2E/DX2 ! ! D43 D(13,4,5,6) 176.5828 estimate D2E/DX2 ! ! D44 D(13,4,5,14) -62.0395 estimate D2E/DX2 ! ! D45 D(13,4,5,15) 55.5383 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D47 D(4,5,6,16) 65.8876 estimate D2E/DX2 ! ! D48 D(4,5,6,17) -176.4932 estimate D2E/DX2 ! ! D49 D(14,5,6,1) -176.5268 estimate D2E/DX2 ! ! D50 D(14,5,6,16) -55.4866 estimate D2E/DX2 ! ! D51 D(14,5,6,17) 62.1326 estimate D2E/DX2 ! ! D52 D(15,5,6,1) 65.8893 estimate D2E/DX2 ! ! D53 D(15,5,6,16) -173.0704 estimate D2E/DX2 ! ! D54 D(15,5,6,17) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.193972 -2.169592 0.000000 2 6 0 -3.678866 -2.169592 0.000000 3 6 0 -3.126935 -0.758514 0.000000 4 6 0 -3.676598 0.046023 1.160661 5 6 0 -5.191723 0.046684 1.160172 6 6 0 -5.744523 -1.363937 1.158876 7 1 0 -2.008336 -0.792505 0.062714 8 1 0 -3.306317 -2.715226 0.906562 9 1 0 -3.303572 -2.719451 -0.901910 10 1 0 -5.566660 -1.736563 -0.965385 11 1 0 -5.569569 -3.223812 0.063502 12 1 0 -3.304063 -0.388822 2.125272 13 1 0 -3.300575 1.100160 1.098666 14 1 0 -5.567043 0.596112 2.062286 15 1 0 -5.563578 0.593285 0.253849 16 1 0 -5.478519 -1.869659 2.124191 17 1 0 -6.863071 -1.328876 1.093938 18 1 0 -3.395553 -0.252881 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 3.470061 3.932856 3.470182 2.165481 1.120958 15 H 2.799024 3.354112 2.798040 2.163908 1.121816 16 H 2.164050 2.800160 3.358091 2.800919 2.164245 17 H 2.165501 3.470254 3.934555 3.471082 2.165631 18 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.800110 2.469011 2.626293 3.820427 4.060531 13 H 3.471063 2.515007 3.820223 4.311814 4.176415 14 H 2.165512 4.311721 4.172714 4.990262 3.822063 15 H 2.163916 3.820562 4.058018 4.173443 2.629588 16 H 1.121760 4.177573 2.629841 3.822280 3.093697 17 H 1.120980 4.991950 3.821986 4.311281 2.467327 18 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 4.311260 2.468834 2.513863 0.000000 15 H 3.821845 3.093892 2.468161 1.808443 0.000000 16 H 2.467480 2.630806 3.822953 2.468136 3.093785 17 H 2.515100 3.822812 4.311800 2.514551 2.467617 18 H 3.822258 3.094160 2.469126 3.820716 2.626940 16 17 18 16 H 0.000000 17 H 1.808550 0.000000 18 H 4.061159 4.173584 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.186514 -0.824435 -0.228101 2 6 0 0.120979 -1.438637 0.228806 3 6 0 1.307472 -0.615112 -0.229246 4 6 0 1.186509 0.824267 0.229118 5 6 0 -0.120646 1.438706 -0.228500 6 6 0 -1.307601 0.615182 0.227993 7 1 0 2.252898 -1.060333 0.176094 8 1 0 0.127604 -1.510786 1.348232 9 1 0 0.208155 -2.480218 -0.176337 10 1 0 -1.247321 -0.867195 -1.347410 11 1 0 -2.044050 -1.420700 0.178821 12 1 0 1.246304 0.865329 1.348531 13 1 0 2.044304 1.421102 -0.176367 14 1 0 -0.208071 2.480087 0.176998 15 1 0 -0.126197 1.511420 -1.347943 16 1 0 -1.375443 0.647202 1.347241 17 1 0 -2.252347 1.059989 -0.179683 18 1 0 1.372978 -0.645729 -1.348594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3680740 4.3634363 2.5063860 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.6415372268 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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=65942971. 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) = -235.891459329 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0107 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -10.17655 -10.17645 -10.17644 -10.17621 -10.17621 Alpha occ. eigenvalues -- -10.17608 -0.82922 -0.73478 -0.73471 -0.59517 Alpha occ. eigenvalues -- -0.59509 -0.53785 -0.47292 -0.43091 -0.42970 Alpha occ. eigenvalues -- -0.42961 -0.37045 -0.36936 -0.36920 -0.33298 Alpha occ. eigenvalues -- -0.33287 -0.30917 -0.28966 -0.28946 Alpha virt. eigenvalues -- 0.08090 0.10043 0.13034 0.13041 0.15767 Alpha virt. eigenvalues -- 0.17046 0.17051 0.17278 0.18101 0.18106 Alpha virt. eigenvalues -- 0.18478 0.18481 0.24121 0.24126 0.26019 Alpha virt. eigenvalues -- 0.28698 0.28711 0.30005 0.50542 0.53547 Alpha virt. eigenvalues -- 0.53753 0.53755 0.55200 0.56858 0.56859 Alpha virt. eigenvalues -- 0.64644 0.64655 0.68353 0.72432 0.72435 Alpha virt. eigenvalues -- 0.72652 0.75055 0.80090 0.80115 0.82823 Alpha virt. eigenvalues -- 0.82836 0.83316 0.85924 0.87714 0.87743 Alpha virt. eigenvalues -- 0.89076 0.89084 0.92375 0.93188 0.93191 Alpha virt. eigenvalues -- 0.99080 1.00108 1.17039 1.17051 1.27695 Alpha virt. eigenvalues -- 1.27723 1.36798 1.36876 1.45340 1.52716 Alpha virt. eigenvalues -- 1.60604 1.61985 1.61992 1.62515 1.71189 Alpha virt. eigenvalues -- 1.71244 1.80419 1.87389 1.87401 1.89091 Alpha virt. eigenvalues -- 1.89118 1.90939 1.94449 1.94452 1.95123 Alpha virt. eigenvalues -- 2.07368 2.07402 2.08192 2.11834 2.12311 Alpha virt. eigenvalues -- 2.12342 2.14982 2.15013 2.22406 2.26244 Alpha virt. eigenvalues -- 2.26275 2.29925 2.34695 2.34705 2.36644 Alpha virt. eigenvalues -- 2.37041 2.37099 2.43357 2.46678 2.46683 Alpha virt. eigenvalues -- 2.50431 2.54234 2.59924 2.59933 2.61230 Alpha virt. eigenvalues -- 2.61271 2.72780 2.72798 2.79464 2.80134 Alpha virt. eigenvalues -- 2.80154 2.81591 2.84962 2.84981 2.88722 Alpha virt. eigenvalues -- 2.90870 2.92256 2.92283 3.14267 3.25344 Alpha virt. eigenvalues -- 3.25350 3.25390 3.29383 3.29395 3.43617 Alpha virt. eigenvalues -- 3.43656 3.44455 3.48924 3.48934 3.55584 Alpha virt. eigenvalues -- 4.30302 4.43100 4.43116 4.73249 4.74771 Alpha virt. eigenvalues -- 4.74773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17655 -10.17645 -10.17644 -10.17621 -10.17621 1 1 C 1S 0.37840 0.49862 0.29875 -0.47793 -0.30822 2 2S 0.01869 0.02511 0.01505 -0.02464 -0.01589 3 2PX -0.00007 0.00012 -0.00001 -0.00016 -0.00002 4 2PY -0.00004 0.00000 0.00013 -0.00003 -0.00014 5 2PZ -0.00002 -0.00002 -0.00001 0.00008 0.00005 6 3S -0.00338 -0.00752 -0.00453 0.01430 0.00924 7 3PX 0.00046 -0.00109 0.00093 0.00181 0.00268 8 3PY 0.00029 0.00075 -0.00182 0.00274 -0.00044 9 3PZ -0.00021 -0.00001 0.00000 0.00062 0.00040 10 4XX -0.00356 -0.00447 -0.00273 0.00405 0.00252 11 4YY -0.00363 -0.00460 -0.00270 0.00395 0.00264 12 4ZZ -0.00351 -0.00434 -0.00260 0.00395 0.00255 13 4XY 0.00011 0.00012 0.00009 0.00001 0.00004 14 4XZ -0.00008 -0.00003 -0.00006 0.00008 -0.00001 15 4YZ -0.00006 -0.00007 0.00003 -0.00001 0.00009 16 2 C 1S 0.39552 0.01280 0.57474 -0.05028 0.57164 17 2S 0.01954 0.00063 0.02899 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0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 147 2S 0.00037 0.00483 0.00000 0.00001 0.00000 148 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21529 137 2S 0.12489 0.18871 138 3PX 0.00000 0.00000 0.00014 139 3PY 0.00000 0.00000 0.00000 0.00013 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 141 17 H 1S -0.00038 -0.00681 0.00004 0.00001 0.00003 142 2S -0.00642 -0.02129 0.00020 0.00004 0.00001 143 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 145 3PZ 0.00008 0.00032 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00018 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 17 H 1S 0.21643 142 2S 0.12549 0.18510 143 3PX 0.00000 0.00000 0.00036 144 3PY 0.00000 0.00000 0.00000 0.00018 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 H 1S 0.21529 147 2S 0.12487 0.18865 148 3PX 0.00000 0.00000 0.00014 149 3PY 0.00000 0.00000 0.00000 0.00013 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 Gross orbital populations: 1 1 1 C 1S 1.99225 2 2S 0.68450 3 2PX 0.69916 4 2PY 0.70017 5 2PZ 0.69306 6 3S 0.58527 7 3PX 0.26367 8 3PY 0.24291 9 3PZ 0.30309 10 4XX -0.00580 11 4YY -0.00538 12 4ZZ -0.00539 13 4XY 0.00999 14 4XZ 0.00448 15 4YZ 0.00488 16 2 C 1S 1.99225 17 2S 0.68449 18 2PX 0.70094 19 2PY 0.69832 20 2PZ 0.69303 21 3S 0.58536 22 3PX 0.22386 23 3PY 0.28289 24 3PZ 0.30302 25 4XX -0.00405 26 4YY -0.00524 27 4ZZ -0.00539 28 4XY 0.00810 29 4XZ 0.00526 30 4YZ 0.00409 31 3 C 1S 1.99225 32 2S 0.68448 33 2PX 0.69878 34 2PY 0.70041 35 2PZ 0.69306 36 3S 0.58541 37 3PX 0.27227 38 3PY 0.23449 39 3PZ 0.30290 40 4XX -0.00565 41 4YY -0.00492 42 4ZZ -0.00538 43 4XY 0.00936 44 4XZ 0.00430 45 4YZ 0.00505 46 4 C 1S 1.99225 47 2S 0.68448 48 2PX 0.69915 49 2PY 0.70005 50 2PZ 0.69303 51 3S 0.58542 52 3PX 0.26372 53 3PY 0.24305 54 3PZ 0.30295 55 4XX -0.00580 56 4YY -0.00540 57 4ZZ -0.00538 58 4XY 0.01000 59 4XZ 0.00447 60 4YZ 0.00488 61 5 C 1S 1.99225 62 2S 0.68449 63 2PX 0.70097 64 2PY 0.69834 65 2PZ 0.69302 66 3S 0.58532 67 3PX 0.22382 68 3PY 0.28288 69 3PZ 0.30307 70 4XX -0.00405 71 4YY -0.00524 72 4ZZ -0.00539 73 4XY 0.00811 74 4XZ 0.00526 75 4YZ 0.00409 76 6 C 1S 1.99225 77 2S 0.68450 78 2PX 0.69876 79 2PY 0.70055 80 2PZ 0.69308 81 3S 0.58526 82 3PX 0.27225 83 3PY 0.23430 84 3PZ 0.30309 85 4XX -0.00566 86 4YY -0.00490 87 4ZZ -0.00539 88 4XY 0.00936 89 4XZ 0.00432 90 4YZ 0.00505 91 7 H 1S 0.52839 92 2S 0.37732 93 3PX 0.00573 94 3PY 0.00288 95 3PZ 0.00269 96 8 H 1S 0.52710 97 2S 0.37771 98 3PX 0.00205 99 3PY 0.00217 100 3PZ 0.00707 101 9 H 1S 0.52836 102 2S 0.37742 103 3PX 0.00210 104 3PY 0.00651 105 3PZ 0.00269 106 10 H 1S 0.52710 107 2S 0.37771 108 3PX 0.00213 109 3PY 0.00209 110 3PZ 0.00706 111 11 H 1S 0.52837 112 2S 0.37733 113 3PX 0.00508 114 3PY 0.00353 115 3PZ 0.00270 116 12 H 1S 0.52709 117 2S 0.37771 118 3PX 0.00213 119 3PY 0.00209 120 3PZ 0.00707 121 13 H 1S 0.52838 122 2S 0.37734 123 3PX 0.00509 124 3PY 0.00353 125 3PZ 0.00269 126 14 H 1S 0.52837 127 2S 0.37739 128 3PX 0.00210 129 3PY 0.00651 130 3PZ 0.00269 131 15 H 1S 0.52709 132 2S 0.37773 133 3PX 0.00205 134 3PY 0.00217 135 3PZ 0.00707 136 16 H 1S 0.52710 137 2S 0.37770 138 3PX 0.00215 139 3PY 0.00207 140 3PZ 0.00706 141 17 H 1S 0.52835 142 2S 0.37734 143 3PX 0.00573 144 3PY 0.00288 145 3PZ 0.00270 146 18 H 1S 0.52712 147 2S 0.37766 148 3PX 0.00215 149 3PY 0.00207 150 3PZ 0.00707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911185 0.383666 -0.046656 -0.016503 -0.046796 0.383602 2 C 0.383666 4.911407 0.383609 -0.046755 -0.016542 -0.046775 3 C -0.046656 0.383609 4.911278 0.383496 -0.046736 -0.016494 4 C -0.016503 -0.046755 0.383496 4.911347 0.383638 -0.046672 5 C -0.046796 -0.016542 -0.046736 0.383638 4.911364 0.383662 6 C 0.383602 -0.046775 -0.016494 -0.046672 0.383662 4.911111 7 H 0.005196 -0.033942 0.373092 -0.033973 0.005204 0.000188 8 H -0.041594 0.377757 -0.041584 -0.005559 -0.000952 -0.005515 9 H -0.033998 0.373049 -0.034022 0.005211 0.000190 0.005209 10 H 0.377777 -0.041575 -0.005531 -0.000939 -0.005529 -0.041543 11 H 0.373112 -0.033970 0.005200 0.000186 0.005213 -0.034003 12 H -0.000939 -0.005568 -0.041520 0.377772 -0.041562 -0.005518 13 H 0.000188 0.005207 -0.033981 0.373082 -0.033957 0.005198 14 H 0.005211 0.000189 0.005210 -0.034025 0.373062 -0.034004 15 H -0.005517 -0.000952 -0.005552 -0.041594 0.377755 -0.041585 16 H -0.041539 -0.005530 -0.000935 -0.005519 -0.041550 0.377781 17 H -0.034007 0.005212 0.000185 0.005201 -0.033972 0.373112 18 H -0.005533 -0.041550 0.377786 -0.041516 -0.005562 -0.000936 7 8 9 10 11 12 1 C 0.005196 -0.041594 -0.033998 0.377777 0.373112 -0.000939 2 C -0.033942 0.377757 0.373049 -0.041575 -0.033970 -0.005568 3 C 0.373092 -0.041584 -0.034022 -0.005531 0.005200 -0.041520 4 C -0.033973 -0.005559 0.005211 -0.000939 0.000186 0.377772 5 C 0.005204 -0.000952 0.000190 -0.005529 0.005213 -0.041562 6 C 0.000188 -0.005515 0.005209 -0.041543 -0.034003 -0.005518 7 H 0.653151 -0.005266 -0.003321 -0.000046 -0.000191 -0.005257 8 H -0.005266 0.654547 -0.034242 0.006274 -0.005282 0.005601 9 H -0.003321 -0.034242 0.653350 -0.005280 -0.003317 -0.000046 10 H -0.000046 0.006274 -0.005280 0.654534 -0.034263 0.000187 11 H -0.000191 -0.005282 -0.003317 -0.034263 0.653213 -0.000028 12 H -0.005257 0.005601 -0.000046 0.000187 -0.000028 0.654433 13 H -0.003301 -0.000045 -0.000192 -0.000028 0.000014 -0.034261 14 H -0.000192 -0.000029 0.000014 -0.000047 -0.000192 -0.005261 15 H -0.000045 0.000188 -0.000029 0.005573 -0.000047 0.006271 16 H -0.000028 0.005572 -0.000047 0.006272 -0.005308 0.005565 17 H 0.000014 -0.000047 -0.000192 -0.005311 -0.003284 -0.000047 18 H -0.034269 0.006270 -0.005254 0.005575 -0.000046 0.006262 13 14 15 16 17 18 1 C 0.000188 0.005211 -0.005517 -0.041539 -0.034007 -0.005533 2 C 0.005207 0.000189 -0.000952 -0.005530 0.005212 -0.041550 3 C -0.033981 0.005210 -0.005552 -0.000935 0.000185 0.377786 4 C 0.373082 -0.034025 -0.041594 -0.005519 0.005201 -0.041516 5 C -0.033957 0.373062 0.377755 -0.041550 -0.033972 -0.005562 6 C 0.005198 -0.034004 -0.041585 0.377781 0.373112 -0.000936 7 H -0.003301 -0.000192 -0.000045 -0.000028 0.000014 -0.034269 8 H -0.000045 -0.000029 0.000188 0.005572 -0.000047 0.006270 9 H -0.000192 0.000014 -0.000029 -0.000047 -0.000192 -0.005254 10 H -0.000028 -0.000047 0.005573 0.006272 -0.005311 0.005575 11 H 0.000014 -0.000192 -0.000047 -0.005308 -0.003284 -0.000046 12 H -0.034261 -0.005261 0.006271 0.005565 -0.000047 0.006262 13 H 0.653196 -0.003324 -0.005275 -0.000047 -0.000191 -0.005255 14 H -0.003324 0.653337 -0.034243 -0.005287 -0.003307 -0.000046 15 H -0.005275 -0.034243 0.654582 0.006272 -0.005297 0.005595 16 H -0.000047 -0.005287 0.006272 0.654496 -0.034260 0.000186 17 H -0.000191 -0.003307 -0.005297 -0.034260 0.653221 -0.000028 18 H -0.005255 -0.000046 0.005595 0.000186 -0.000028 0.654391 Mulliken charges: 1 1 C -0.166855 2 C -0.166935 3 C -0.166847 4 C -0.166878 5 C -0.166930 6 C -0.166818 7 H 0.082988 8 H 0.083907 9 H 0.082916 10 H 0.083901 11 H 0.082994 12 H 0.083916 13 H 0.082973 14 H 0.082933 15 H 0.083898 16 H 0.083908 17 H 0.082997 18 H 0.083931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000040 2 C -0.000112 3 C 0.000072 4 C 0.000011 5 C -0.000099 6 C 0.000087 Electronic spatial extent (au): = 586.3410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5079 YY= -40.5156 ZZ= -39.5333 XY= 0.0004 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3223 YY= -0.3299 ZZ= 0.6523 XY= 0.0004 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= 0.0007 ZZZ= 0.0004 XYY= 0.0023 XXY= -0.0015 XXZ= -0.0003 XZZ= -0.0030 YZZ= 0.0005 YYZ= -0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.8046 YYYY= -355.5045 ZZZZ= -100.7023 XXXY= -0.0020 XXXZ= 0.7020 YYYX= 0.0067 YYYZ= 2.7297 ZZZX= -0.0025 ZZZY= 0.0056 XXYY= -118.5436 XXZZ= -77.3492 YYZZ= -77.3056 XXYZ= -2.7340 YYXZ= -0.7011 ZZXY= -0.0003 N-N= 2.566415372268D+02 E-N=-1.057870769160D+03 KE= 2.333870588288D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.176554 15.879230 2 O -10.176448 15.883919 3 O -10.176442 15.883935 4 O -10.176213 15.891145 5 O -10.176207 15.891152 6 O -10.176076 15.889558 7 O -0.829221 1.298753 8 O -0.734784 1.412727 9 O -0.734709 1.412837 10 O -0.595167 1.369124 11 O -0.595086 1.369056 12 O -0.537852 1.062080 13 O -0.472924 0.893202 14 O -0.430913 1.060317 15 O -0.429696 0.961219 16 O -0.429608 0.961155 17 O -0.370447 1.333457 18 O -0.369361 1.153721 19 O -0.369197 1.153145 20 O -0.332983 1.107318 21 O -0.332872 1.107816 22 O -0.309167 1.046170 23 O -0.289661 1.336208 24 O -0.289459 1.336284 25 V 0.080904 0.919958 26 V 0.100431 0.816908 27 V 0.130343 0.961554 28 V 0.130406 0.961634 29 V 0.157670 0.866913 30 V 0.170463 1.018127 31 V 0.170512 1.020608 32 V 0.172778 0.934405 33 V 0.181011 1.260784 34 V 0.181059 1.259492 35 V 0.184780 1.107808 36 V 0.184807 1.107351 37 V 0.241206 1.381098 38 V 0.241259 1.381317 39 V 0.260191 1.605113 40 V 0.286984 1.479596 41 V 0.287115 1.479453 42 V 0.300051 1.461240 43 V 0.505421 1.614350 44 V 0.535469 1.841577 45 V 0.537533 1.662568 46 V 0.537546 1.662829 47 V 0.551998 1.719278 48 V 0.568583 1.732022 49 V 0.568594 1.732049 50 V 0.646435 2.693594 51 V 0.646546 2.694777 52 V 0.683529 2.895169 53 V 0.724315 2.670951 54 V 0.724355 2.670602 55 V 0.726517 2.335124 56 V 0.750550 2.699275 57 V 0.800904 2.285560 58 V 0.801148 2.288134 59 V 0.828229 2.443527 60 V 0.828355 2.443858 61 V 0.833164 2.413375 62 V 0.859245 2.591503 63 V 0.877143 2.087988 64 V 0.877427 2.086086 65 V 0.890757 2.423374 66 V 0.890835 2.423401 67 V 0.923747 2.564302 68 V 0.931875 2.524398 69 V 0.931906 2.524075 70 V 0.990801 2.246197 71 V 1.001078 1.944615 72 V 1.170385 2.163095 73 V 1.170512 2.163994 74 V 1.276954 2.326481 75 V 1.277227 2.326598 76 V 1.367985 2.432764 77 V 1.368765 2.434279 78 V 1.453399 2.462567 79 V 1.527156 2.439982 80 V 1.606042 2.658542 81 V 1.619849 2.619899 82 V 1.619925 2.619769 83 V 1.625155 2.631254 84 V 1.711886 2.695146 85 V 1.712439 2.695988 86 V 1.804191 3.092750 87 V 1.873890 2.907615 88 V 1.874014 2.907257 89 V 1.890907 3.301376 90 V 1.891177 3.301738 91 V 1.909388 2.996902 92 V 1.944487 3.224426 93 V 1.944518 3.224158 94 V 1.951225 3.303784 95 V 2.073676 3.254151 96 V 2.074017 3.254393 97 V 2.081923 3.182535 98 V 2.118338 3.203894 99 V 2.123115 3.330633 100 V 2.123421 3.330904 101 V 2.149821 3.063707 102 V 2.150130 3.063911 103 V 2.224055 3.183124 104 V 2.262436 3.723423 105 V 2.262751 3.723323 106 V 2.299254 3.385252 107 V 2.346953 3.201070 108 V 2.347047 3.201156 109 V 2.366436 3.295754 110 V 2.370409 3.321855 111 V 2.370986 3.323317 112 V 2.433572 3.214604 113 V 2.466782 3.551840 114 V 2.466833 3.552069 115 V 2.504311 3.301155 116 V 2.542336 3.765327 117 V 2.599241 3.770770 118 V 2.599329 3.770534 119 V 2.612301 3.498019 120 V 2.612707 3.498163 121 V 2.727802 3.794374 122 V 2.727979 3.796085 123 V 2.794641 3.870693 124 V 2.801344 3.990268 125 V 2.801541 3.990452 126 V 2.815905 3.780694 127 V 2.849620 3.966390 128 V 2.849813 3.967402 129 V 2.887219 4.015284 130 V 2.908705 4.362475 131 V 2.922561 3.993361 132 V 2.922832 3.993733 133 V 3.142670 4.742671 134 V 3.253438 4.899172 135 V 3.253505 4.896151 136 V 3.253898 4.844179 137 V 3.293831 4.829826 138 V 3.293946 4.829718 139 V 3.436167 4.961142 140 V 3.436560 4.961707 141 V 3.444553 5.123572 142 V 3.489244 5.003306 143 V 3.489339 5.003381 144 V 3.555840 5.087094 145 V 4.303019 9.912547 146 V 4.430999 10.216751 147 V 4.431161 10.216349 148 V 4.732494 10.231116 149 V 4.747709 10.609353 150 V 4.747728 10.609773 Total kinetic energy from orbitals= 2.333870588288D+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: Cyclohexane Chair Optimisation Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03671 2 C 1 S Val( 2S) 1.03077 -0.22720 3 C 1 S Ryd( 3S) 0.00071 1.46880 4 C 1 S Ryd( 4S) 0.00002 4.38743 5 C 1 px Val( 2p) 1.13402 -0.06735 6 C 1 px Ryd( 3p) 0.00299 0.73260 7 C 1 py Val( 2p) 1.08418 -0.06140 8 C 1 py Ryd( 3p) 0.00248 0.68095 9 C 1 pz Val( 2p) 1.20959 -0.07411 10 C 1 pz Ryd( 3p) 0.00266 0.79435 11 C 1 dxy Ryd( 3d) 0.00079 2.30864 12 C 1 dxz Ryd( 3d) 0.00039 2.17771 13 C 1 dyz Ryd( 3d) 0.00040 2.14825 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.25217 15 C 1 dz2 Ryd( 3d) 0.00106 2.49449 16 C 2 S Cor( 1S) 1.99928 -10.03674 17 C 2 S Val( 2S) 1.03082 -0.22726 18 C 2 S Ryd( 3S) 0.00071 1.46912 19 C 2 S Ryd( 4S) 0.00002 4.38728 20 C 2 px Val( 2p) 1.03849 -0.05594 21 C 2 px Ryd( 3p) 0.00200 0.63391 22 C 2 py Val( 2p) 1.17988 -0.07283 23 C 2 py Ryd( 3p) 0.00348 0.78089 24 C 2 pz Val( 2p) 1.20944 -0.07410 25 C 2 pz Ryd( 3p) 0.00266 0.79395 26 C 2 dxy Ryd( 3d) 0.00061 2.24436 27 C 2 dxz Ryd( 3d) 0.00040 2.12171 28 C 2 dyz Ryd( 3d) 0.00038 2.20321 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.31665 30 C 2 dz2 Ryd( 3d) 0.00106 2.49492 31 C 3 S Cor( 1S) 1.99928 -10.03677 32 C 3 S Val( 2S) 1.03093 -0.22728 33 C 3 S Ryd( 3S) 0.00070 1.46913 34 C 3 S Ryd( 4S) 0.00002 4.38699 35 C 3 px Val( 2p) 1.15476 -0.06982 36 C 3 px Ryd( 3p) 0.00321 0.75443 37 C 3 py Val( 2p) 1.06342 -0.05897 38 C 3 py Ryd( 3p) 0.00226 0.65969 39 C 3 pz Val( 2p) 1.20942 -0.07406 40 C 3 pz Ryd( 3p) 0.00266 0.79406 41 C 3 dxy Ryd( 3d) 0.00073 2.28736 42 C 3 dxz Ryd( 3d) 0.00039 2.18929 43 C 3 dyz Ryd( 3d) 0.00040 2.13618 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.27304 45 C 3 dz2 Ryd( 3d) 0.00106 2.49485 46 C 4 S Cor( 1S) 1.99928 -10.03677 47 C 4 S Val( 2S) 1.03092 -0.22729 48 C 4 S Ryd( 3S) 0.00071 1.46909 49 C 4 S Ryd( 4S) 0.00002 4.38705 50 C 4 px Val( 2p) 1.13405 -0.06736 51 C 4 px Ryd( 3p) 0.00300 0.73285 52 C 4 py Val( 2p) 1.08415 -0.06143 53 C 4 py Ryd( 3p) 0.00248 0.68132 54 C 4 pz Val( 2p) 1.20943 -0.07408 55 C 4 pz Ryd( 3p) 0.00266 0.79408 56 C 4 dxy Ryd( 3d) 0.00079 2.30899 57 C 4 dxz Ryd( 3d) 0.00039 2.17718 58 C 4 dyz Ryd( 3d) 0.00040 2.14823 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.25148 60 C 4 dz2 Ryd( 3d) 0.00106 2.49474 61 C 5 S Cor( 1S) 1.99928 -10.03673 62 C 5 S Val( 2S) 1.03079 -0.22724 63 C 5 S Ryd( 3S) 0.00071 1.46906 64 C 5 S Ryd( 4S) 0.00002 4.38736 65 C 5 px Val( 2p) 1.03851 -0.05594 66 C 5 px Ryd( 3p) 0.00200 0.63393 67 C 5 py Val( 2p) 1.17986 -0.07282 68 C 5 py Ryd( 3p) 0.00348 0.78070 69 C 5 pz Val( 2p) 1.20947 -0.07412 70 C 5 pz Ryd( 3p) 0.00266 0.79404 71 C 5 dxy Ryd( 3d) 0.00062 2.24464 72 C 5 dxz Ryd( 3d) 0.00040 2.12164 73 C 5 dyz Ryd( 3d) 0.00038 2.20338 74 C 5 dx2y2 Ryd( 3d) 0.00081 2.31651 75 C 5 dz2 Ryd( 3d) 0.00106 2.49480 76 C 6 S Cor( 1S) 1.99928 -10.03671 77 C 6 S Val( 2S) 1.03078 -0.22721 78 C 6 S Ryd( 3S) 0.00071 1.46873 79 C 6 S Ryd( 4S) 0.00002 4.38744 80 C 6 px Val( 2p) 1.15465 -0.06982 81 C 6 px Ryd( 3p) 0.00321 0.75365 82 C 6 py Val( 2p) 1.06348 -0.05893 83 C 6 py Ryd( 3p) 0.00226 0.65948 84 C 6 pz Val( 2p) 1.20965 -0.07410 85 C 6 pz Ryd( 3p) 0.00266 0.79456 86 C 6 dxy Ryd( 3d) 0.00073 2.28717 87 C 6 dxz Ryd( 3d) 0.00039 2.19028 88 C 6 dyz Ryd( 3d) 0.00040 2.13612 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.27337 90 C 6 dz2 Ryd( 3d) 0.00106 2.49432 91 H 7 S Val( 1S) 0.75667 0.08502 92 H 7 S Ryd( 2S) 0.00120 0.67605 93 H 7 px Ryd( 2p) 0.00029 2.80584 94 H 7 py Ryd( 2p) 0.00014 2.46091 95 H 7 pz Ryd( 2p) 0.00011 2.46540 96 H 8 S Val( 1S) 0.76928 0.07507 97 H 8 S Ryd( 2S) 0.00178 0.69521 98 H 8 px Ryd( 2p) 0.00010 2.33803 99 H 8 py Ryd( 2p) 0.00008 2.42265 100 H 8 pz Ryd( 2p) 0.00037 2.97146 101 H 9 S Val( 1S) 0.75669 0.08495 102 H 9 S Ryd( 2S) 0.00120 0.67622 103 H 9 px Ryd( 2p) 0.00010 2.36666 104 H 9 py Ryd( 2p) 0.00033 2.90034 105 H 9 pz Ryd( 2p) 0.00011 2.46528 106 H 10 S Val( 1S) 0.76929 0.07508 107 H 10 S Ryd( 2S) 0.00178 0.69504 108 H 10 px Ryd( 2p) 0.00009 2.39535 109 H 10 py Ryd( 2p) 0.00009 2.36546 110 H 10 pz Ryd( 2p) 0.00037 2.97131 111 H 11 S Val( 1S) 0.75665 0.08496 112 H 11 S Ryd( 2S) 0.00120 0.67615 113 H 11 px Ryd( 2p) 0.00025 2.72723 114 H 11 py Ryd( 2p) 0.00017 2.53897 115 H 11 pz Ryd( 2p) 0.00011 2.46599 116 H 12 S Val( 1S) 0.76928 0.07509 117 H 12 S Ryd( 2S) 0.00178 0.69504 118 H 12 px Ryd( 2p) 0.00009 2.39519 119 H 12 py Ryd( 2p) 0.00009 2.36525 120 H 12 pz Ryd( 2p) 0.00037 2.97142 121 H 13 S Val( 1S) 0.75667 0.08499 122 H 13 S Ryd( 2S) 0.00120 0.67610 123 H 13 px Ryd( 2p) 0.00025 2.72742 124 H 13 py Ryd( 2p) 0.00017 2.53924 125 H 13 pz Ryd( 2p) 0.00011 2.46543 126 H 14 S Val( 1S) 0.75668 0.08498 127 H 14 S Ryd( 2S) 0.00120 0.67620 128 H 14 px Ryd( 2p) 0.00010 2.36674 129 H 14 py Ryd( 2p) 0.00033 2.90023 130 H 14 pz Ryd( 2p) 0.00011 2.46544 131 H 15 S Val( 1S) 0.76929 0.07503 132 H 15 S Ryd( 2S) 0.00178 0.69524 133 H 15 px Ryd( 2p) 0.00010 2.33804 134 H 15 py Ryd( 2p) 0.00008 2.42268 135 H 15 pz Ryd( 2p) 0.00037 2.97134 136 H 16 S Val( 1S) 0.76927 0.07510 137 H 16 S Ryd( 2S) 0.00178 0.69493 138 H 16 px Ryd( 2p) 0.00009 2.40785 139 H 16 py Ryd( 2p) 0.00009 2.35301 140 H 16 pz Ryd( 2p) 0.00037 2.97127 141 H 17 S Val( 1S) 0.75666 0.08491 142 H 17 S Ryd( 2S) 0.00120 0.67621 143 H 17 px Ryd( 2p) 0.00029 2.80502 144 H 17 py Ryd( 2p) 0.00014 2.46071 145 H 17 pz Ryd( 2p) 0.00011 2.46626 146 H 18 S Val( 1S) 0.76927 0.07514 147 H 18 S Ryd( 2S) 0.00178 0.69498 148 H 18 px Ryd( 2p) 0.00009 2.40769 149 H 18 py Ryd( 2p) 0.00009 2.35277 150 H 18 pz Ryd( 2p) 0.00037 2.97157 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46998 1.99928 4.45856 0.01214 6.46998 C 2 -0.47005 1.99928 4.45862 0.01214 6.47005 C 3 -0.46994 1.99928 4.45853 0.01213 6.46994 C 4 -0.46996 1.99928 4.45854 0.01213 6.46996 C 5 -0.47005 1.99928 4.45863 0.01214 6.47005 C 6 -0.46997 1.99928 4.45856 0.01213 6.46997 H 7 0.24160 0.00000 0.75667 0.00173 0.75840 H 8 0.22839 0.00000 0.76928 0.00233 0.77161 H 9 0.24158 0.00000 0.75669 0.00174 0.75842 H 10 0.22839 0.00000 0.76929 0.00233 0.77161 H 11 0.24161 0.00000 0.75665 0.00174 0.75839 H 12 0.22840 0.00000 0.76928 0.00232 0.77160 H 13 0.24159 0.00000 0.75667 0.00173 0.75841 H 14 0.24159 0.00000 0.75668 0.00174 0.75841 H 15 0.22839 0.00000 0.76929 0.00233 0.77161 H 16 0.22840 0.00000 0.76927 0.00232 0.77160 H 17 0.24161 0.00000 0.75666 0.00174 0.75839 H 18 0.22840 0.00000 0.76927 0.00232 0.77160 ======================================================================= * Total * 0.00000 11.99568 35.90713 0.09718 48.00000 Natural Population -------------------------------------------------------- Core 11.99568 ( 99.9640% of 12) Valence 35.90713 ( 99.7420% of 36) Natural Minimal Basis 47.90282 ( 99.7975% of 48) Natural Rydberg Basis 0.09718 ( 0.2025% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 4 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 5 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.43)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.76) H 18 1S( 0.77) 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 47.66010 0.33990 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99569 ( 99.964% of 12) Valence Lewis 35.66441 ( 99.068% of 36) ================== ============================ Total Lewis 47.66010 ( 99.292% of 48) ----------------------------------------------------- Valence non-Lewis 0.27681 ( 0.577% of 48) Rydberg non-Lewis 0.06308 ( 0.131% of 48) ================== ============================ Total non-Lewis 0.33990 ( 0.708% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98376) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 0.7307 -0.0016 -0.3523 -0.0281 0.2546 0.0041 -0.0116 0.0102 -0.0040 0.0115 -0.0076 ( 50.00%) 0.7071* C 2 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.04%) 0.0002 0.5253 -0.0076 0.0016 -0.7375 -0.0206 0.3377 -0.0192 -0.2547 -0.0041 -0.0134 0.0096 -0.0053 0.0092 -0.0076 2. (1.98375) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 -0.0763 -0.0269 0.8077 0.0083 0.2541 0.0041 -0.0013 -0.0002 0.0109 -0.0163 -0.0076 ( 50.00%) 0.7071* C 6 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 0.0597 -0.0251 -0.8091 -0.0127 -0.2541 -0.0040 -0.0042 -0.0016 0.0108 -0.0158 -0.0076 3. (1.97943) BD ( 1) C 1 - H 10 ( 61.67%) 0.7853* C 1 s( 22.24%)p 3.49( 77.70%)d 0.00( 0.05%) 0.0001 -0.4715 -0.0098 0.0014 0.0498 0.0187 0.0350 0.0130 0.8790 -0.0088 0.0003 -0.0007 -0.0005 0.0001 -0.0231 ( 38.33%) 0.6191* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 -0.0019 -0.0013 -0.0213 4. (1.98086) BD ( 1) C 1 - H 11 ( 62.17%) 0.7885* C 1 s( 22.53%)p 3.44( 77.42%)d 0.00( 0.05%) 0.0001 -0.4747 -0.0027 0.0014 0.6755 -0.0082 0.4698 -0.0057 -0.3110 0.0203 -0.0156 0.0114 0.0079 -0.0058 0.0062 ( 37.83%) 0.6151* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 -0.0165 -0.0115 0.0075 5. (1.98376) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5253 -0.0076 0.0016 0.6707 0.0235 0.4557 -0.0155 -0.2554 -0.0041 0.0157 -0.0086 -0.0068 0.0043 -0.0076 ( 50.00%) 0.7071* C 3 s( 27.58%)p 2.62( 72.37%)d 0.00( 0.04%) 0.0002 0.5251 -0.0076 0.0016 -0.6615 0.0063 -0.4694 -0.0275 0.2550 0.0040 0.0147 -0.0094 -0.0057 0.0071 -0.0076 6. (1.97943) BD ( 1) C 2 - H 8 ( 61.67%) 0.7853* C 2 s( 22.24%)p 3.49( 77.70%)d 0.00( 0.05%) -0.0001 0.4715 0.0098 -0.0014 0.0054 0.0019 -0.0592 -0.0227 0.8791 -0.0088 0.0000 0.0001 -0.0008 0.0003 0.0231 ( 38.33%) 0.6191* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 -0.0002 0.0023 -0.0213 7. (1.98087) BD ( 1) C 2 - H 9 ( 62.17%) 0.7885* C 2 s( 22.52%)p 3.44( 77.43%)d 0.00( 0.05%) 0.0001 -0.4745 -0.0027 0.0014 -0.0686 0.0008 0.8205 -0.0100 0.3096 -0.0203 0.0028 0.0012 -0.0138 0.0164 0.0063 ( 37.83%) 0.6151* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 0.0017 -0.0201 -0.0075 8. (1.98373) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 27.57%)p 2.63( 72.39%)d 0.00( 0.04%) 0.0002 0.5250 -0.0075 0.0016 -0.0593 0.0252 0.8089 0.0126 0.2552 0.0040 -0.0041 -0.0016 0.0108 -0.0158 -0.0076 ( 50.00%) 0.7071* C 4 s( 27.57%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0002 0.5251 -0.0075 0.0016 0.0765 0.0270 -0.8074 -0.0082 -0.2553 -0.0040 -0.0013 -0.0002 0.0109 -0.0162 -0.0076 9. (1.98090) BD ( 1) C 3 - H 7 ( 62.17%) 0.7885* C 3 s( 22.55%)p 3.43( 77.40%)d 0.00( 0.05%) -0.0001 0.4748 0.0027 -0.0014 0.7447 -0.0090 -0.3508 0.0043 0.3097 -0.0203 -0.0129 0.0125 -0.0059 0.0106 -0.0062 ( 37.83%) 0.6151* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 -0.0182 0.0086 -0.0075 10. (1.97947) BD ( 1) C 3 - H 18 ( 61.67%) 0.7853* C 3 s( 22.26%)p 3.49( 77.68%)d 0.00( 0.05%) 0.0001 -0.4717 -0.0098 0.0014 -0.0537 -0.0206 0.0251 0.0097 0.8790 -0.0088 -0.0002 0.0007 -0.0003 0.0002 -0.0231 ( 38.33%) 0.6191* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 0.0021 -0.0010 -0.0213 11. (1.98376) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 27.59%)p 2.62( 72.37%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 -0.7305 0.0016 0.3525 0.0281 -0.2548 -0.0040 -0.0116 0.0102 -0.0040 0.0115 -0.0076 ( 50.00%) 0.7071* C 5 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5253 -0.0076 0.0016 0.7372 0.0206 -0.3378 0.0192 0.2552 0.0041 -0.0134 0.0096 -0.0053 0.0092 -0.0076 12. (1.97946) BD ( 1) C 4 - H 12 ( 61.67%) 0.7853* C 4 s( 22.26%)p 3.49( 77.69%)d 0.00( 0.05%) -0.0001 0.4717 0.0098 -0.0014 0.0490 0.0187 0.0337 0.0130 0.8791 -0.0088 -0.0003 0.0007 0.0005 -0.0001 0.0231 ( 38.33%) 0.6191* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 -0.0019 -0.0013 -0.0213 13. (1.98089) BD ( 1) C 4 - H 13 ( 62.17%) 0.7885* C 4 s( 22.54%)p 3.43( 77.41%)d 0.00( 0.05%) -0.0001 0.4748 0.0027 -0.0014 0.6757 -0.0082 0.4702 -0.0057 -0.3098 0.0203 0.0156 -0.0114 -0.0079 0.0058 -0.0062 ( 37.83%) 0.6151* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 -0.0165 -0.0115 0.0075 14. (1.98376) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.04%) 0.0002 0.5253 -0.0076 0.0016 -0.6709 -0.0235 -0.4559 0.0155 0.2545 0.0041 0.0157 -0.0085 -0.0068 0.0043 -0.0076 ( 50.00%) 0.7071* C 6 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 0.6618 -0.0063 0.4692 0.0274 -0.2542 -0.0040 0.0147 -0.0093 -0.0056 0.0071 -0.0076 15. (1.98087) BD ( 1) C 5 - H 14 ( 62.17%) 0.7885* C 5 s( 22.52%)p 3.44( 77.43%)d 0.00( 0.05%) -0.0001 0.4745 0.0027 -0.0014 -0.0689 0.0008 0.8204 -0.0100 0.3099 -0.0203 -0.0028 -0.0012 0.0138 -0.0164 -0.0062 ( 37.83%) 0.6151* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 0.0017 -0.0201 -0.0075 16. (1.97942) BD ( 1) C 5 - H 15 ( 61.67%) 0.7853* C 5 s( 22.24%)p 3.49( 77.71%)d 0.00( 0.05%) 0.0001 -0.4715 -0.0098 0.0014 0.0046 0.0019 -0.0596 -0.0227 0.8791 -0.0088 -0.0001 -0.0001 0.0008 -0.0003 -0.0231 ( 38.33%) 0.6191* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 -0.0002 0.0023 -0.0213 17. (1.97944) BD ( 1) C 6 - H 16 ( 61.67%) 0.7853* C 6 s( 22.25%)p 3.49( 77.70%)d 0.00( 0.05%) -0.0001 0.4716 0.0098 -0.0014 -0.0555 -0.0206 0.0262 0.0097 0.8790 -0.0088 0.0002 -0.0008 0.0004 -0.0002 0.0231 ( 38.33%) 0.6191* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 0.0021 -0.0010 -0.0213 18. (1.98085) BD ( 1) C 6 - H 17 ( 62.17%) 0.7885* C 6 s( 22.53%)p 3.44( 77.42%)d 0.00( 0.05%) 0.0001 -0.4746 -0.0027 0.0014 0.7442 -0.0090 -0.3505 0.0042 0.3115 -0.0204 0.0128 -0.0126 0.0059 -0.0106 0.0062 ( 37.83%) 0.6151* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 -0.0182 0.0086 -0.0076 19. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99928) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99928) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99928) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99928) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99928) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00397) RY*( 1) C 1 s( 3.69%)p23.91( 88.20%)d 2.20( 8.12%) 0.0000 -0.0152 0.1911 0.0109 -0.0242 -0.5586 -0.0168 -0.3886 0.0256 0.6461 -0.1648 0.0767 0.0536 -0.0611 0.2037 26. (0.00132) RY*( 2) C 1 s( 2.05%)p33.28( 68.21%)d14.51( 29.74%) 0.0000 0.0148 0.1407 0.0221 0.0074 0.4756 0.0051 0.3340 0.0070 0.5867 0.4227 0.1073 0.0744 0.1567 0.2778 27. (0.00108) RY*( 3) C 1 s( 0.00%)p 1.00( 94.53%)d 0.06( 5.47%) 0.0000 0.0000 0.0000 -0.0001 0.0148 -0.5563 -0.0214 0.7970 0.0000 -0.0018 -0.0286 0.1256 -0.1808 0.0738 -0.0003 28. (0.00035) RY*( 4) C 1 s( 86.27%)p 0.06( 5.28%)d 0.10( 8.45%) 0.0000 -0.0001 0.9241 0.0940 0.0121 -0.0537 0.0085 -0.0374 0.0032 -0.2197 0.1942 -0.0207 -0.0118 0.0750 -0.2016 29. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 1.40%)d70.45( 98.60%) 0.0000 0.0000 0.0029 0.0006 0.0001 0.0671 -0.0001 -0.0974 0.0000 -0.0004 0.2259 0.4307 -0.6192 -0.6051 -0.0013 30. (0.00012) RY*( 6) C 1 s( 0.00%)p 1.00( 4.13%)d23.19( 95.87%) 0.0000 0.0000 0.0004 0.0005 0.0172 -0.1148 -0.0248 0.1651 0.0000 0.0005 0.2638 -0.3537 0.5073 -0.7118 -0.0023 31. (0.00006) RY*( 7) C 1 s( 14.90%)p 1.54( 22.96%)d 4.17( 62.14%) 32. (0.00000) RY*( 8) C 1 s( 73.66%)p 0.05( 3.67%)d 0.31( 22.67%) 33. (0.00001) RY*( 9) C 1 s( 18.82%)p 0.58( 10.97%)d 3.73( 70.21%) 34. (0.00001) RY*(10) C 1 s( 0.65%)p 1.27( 0.82%)d99.99( 98.53%) 35. (0.00397) RY*( 1) C 2 s( 3.71%)p23.76( 88.18%)d 2.19( 8.11%) 0.0000 -0.0153 0.1917 0.0108 0.0025 0.0562 -0.0294 -0.6792 -0.0255 -0.6448 0.0292 0.0078 -0.0925 0.1737 0.2037 36. (0.00132) RY*( 2) C 2 s( 2.02%)p33.78( 68.29%)d14.69( 29.69%) 0.0000 0.0148 0.1397 0.0220 -0.0007 -0.0502 0.0090 0.5782 -0.0070 -0.5882 -0.0749 0.0113 -0.1299 -0.4435 0.2785 37. (0.00108) RY*( 3) C 2 s( 0.00%)p 1.00( 94.51%)d 0.06( 5.49%) 0.0000 0.0000 0.0006 0.0000 -0.0259 0.9684 -0.0022 0.0817 0.0000 -0.0014 -0.0774 0.2200 0.0182 0.0126 0.0005 38. (0.00035) RY*( 4) C 2 s( 86.28%)p 0.06( 5.24%)d 0.10( 8.48%) 0.0000 -0.0001 0.9241 0.0939 -0.0012 0.0057 0.0147 -0.0637 -0.0032 0.2194 -0.0370 -0.0048 0.0225 -0.2056 -0.2016 39. (0.00025) RY*( 5) C 2 s( 0.00%)p 1.00( 1.40%)d70.65( 98.60%) 0.0000 0.0000 0.0031 0.0004 -0.0002 -0.1176 0.0001 -0.0107 0.0000 0.0011 0.6405 0.7482 0.0630 -0.1094 -0.0012 40. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 4.15%)d23.08( 95.85%) 0.0000 0.0000 0.0000 0.0000 -0.0300 0.2008 -0.0025 0.0169 0.0000 -0.0003 0.7452 -0.6201 -0.0526 -0.1262 0.0005 41. (0.00006) RY*( 7) C 2 s( 14.90%)p 1.54( 22.94%)d 4.17( 62.16%) 42. (0.00001) RY*( 8) C 2 s( 0.44%)p 1.92( 0.85%)d99.99( 98.71%) 43. (0.00000) RY*( 9) C 2 s( 85.07%)p 0.04( 3.80%)d 0.13( 11.13%) 44. (0.00001) RY*(10) C 2 s( 7.62%)p 1.42( 10.80%)d10.71( 81.58%) 45. (0.00397) RY*( 1) C 3 s( 3.70%)p23.86( 88.19%)d 2.20( 8.12%) 0.0000 -0.0153 0.1913 0.0108 0.0267 0.6160 -0.0126 -0.2908 0.0255 0.6453 0.1357 -0.0841 0.0397 -0.1120 0.2039 46. (0.00131) RY*( 2) C 3 s( 2.07%)p32.96( 68.16%)d14.39( 29.77%) 0.0000 0.0149 0.1413 0.0222 -0.0081 -0.5251 0.0038 0.2472 0.0070 0.5871 -0.3475 -0.1184 0.0553 0.2871 0.2783 47. (0.00107) RY*( 3) C 3 s( 0.00%)p 1.00( 94.51%)d 0.06( 5.49%) 0.0000 0.0000 0.0006 -0.0001 -0.0111 0.4145 -0.0235 0.8790 0.0000 0.0001 0.0502 -0.0942 -0.1996 0.0608 0.0004 48. (0.00035) RY*( 4) C 3 s( 86.24%)p 0.06( 5.29%)d 0.10( 8.47%) 0.0000 -0.0001 0.9240 0.0933 -0.0133 0.0592 0.0063 -0.0277 0.0031 -0.2201 -0.1577 0.0225 -0.0063 0.1354 -0.2022 49. (0.00025) RY*( 5) C 3 s( 0.00%)p 1.00( 1.39%)d70.78( 98.60%) 0.0000 0.0000 0.0047 0.0007 -0.0002 -0.0494 -0.0001 -0.1072 0.0000 -0.0013 -0.4147 -0.3201 -0.6800 -0.4992 -0.0018 50. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 4.16%)d23.04( 95.84%) 0.0000 0.0000 0.0005 0.0001 -0.0129 0.0859 -0.0273 0.1825 0.0000 0.0005 -0.4820 0.2647 0.5623 -0.5829 -0.0008 51. (0.00006) RY*( 7) C 3 s( 14.79%)p 1.56( 23.02%)d 4.21( 62.20%) 52. (0.00000) RY*( 8) C 3 s( 85.80%)p 0.05( 3.98%)d 0.12( 10.23%) 53. (0.00001) RY*( 9) C 3 s( 0.30%)p 3.93( 1.18%)d99.99( 98.52%) 54. (0.00001) RY*(10) C 3 s( 7.15%)p 1.44( 10.28%)d11.56( 82.58%) 55. (0.00397) RY*( 1) C 4 s( 3.70%)p23.85( 88.18%)d 2.20( 8.12%) 0.0000 -0.0153 0.1914 0.0108 0.0242 0.5587 0.0169 0.3898 -0.0255 -0.6452 -0.1651 0.0763 0.0532 -0.0611 0.2038 56. (0.00131) RY*( 2) C 4 s( 2.06%)p33.11( 68.18%)d14.45( 29.76%) 0.0000 0.0149 0.1410 0.0222 -0.0074 -0.4769 -0.0052 -0.3308 -0.0070 -0.5872 0.4224 0.1076 0.0741 0.1568 0.2784 57. (0.00108) RY*( 3) C 4 s( 0.00%)p 1.00( 94.51%)d 0.06( 5.49%) 0.0000 0.0000 0.0008 -0.0001 -0.0149 0.5552 0.0213 -0.7976 0.0000 -0.0006 -0.0273 0.1262 -0.1809 0.0739 0.0007 58. (0.00035) RY*( 4) C 4 s( 86.25%)p 0.06( 5.28%)d 0.10( 8.47%) 0.0000 -0.0001 0.9240 0.0935 -0.0121 0.0536 -0.0084 0.0370 -0.0031 0.2199 0.1932 -0.0220 -0.0088 0.0773 -0.2021 59. (0.00025) RY*( 5) C 4 s( 0.00%)p 1.00( 1.39%)d70.77( 98.60%) 0.0000 0.0000 0.0064 0.0010 -0.0002 -0.0663 0.0001 0.0976 0.0000 0.0017 0.2278 0.4290 -0.6171 -0.6076 -0.0024 60. (0.00012) RY*( 6) C 4 s( 0.00%)p 1.00( 4.16%)d23.07( 95.84%) 0.0000 0.0000 0.0006 0.0000 -0.0172 0.1151 0.0248 -0.1655 0.0000 -0.0006 0.2636 -0.3546 0.5104 -0.7090 -0.0007 61. (0.00006) RY*( 7) C 4 s( 14.81%)p 1.55( 23.01%)d 4.20( 62.19%) 62. (0.00000) RY*( 8) C 4 s( 73.82%)p 0.05( 3.66%)d 0.31( 22.52%) 63. (0.00001) RY*( 9) C 4 s( 18.76%)p 0.58( 10.97%)d 3.75( 70.27%) 64. (0.00001) RY*(10) C 4 s( 0.65%)p 1.26( 0.81%)d99.99( 98.54%) 65. (0.00398) RY*( 1) C 5 s( 3.71%)p23.77( 88.18%)d 2.19( 8.11%) 0.0000 -0.0153 0.1917 0.0108 -0.0025 -0.0574 0.0294 0.6788 0.0255 0.6451 0.0294 0.0077 -0.0926 0.1736 0.2036 66. (0.00132) RY*( 2) C 5 s( 2.02%)p33.79( 68.29%)d14.69( 29.69%) 0.0000 0.0148 0.1397 0.0219 0.0008 0.0468 -0.0090 -0.5787 0.0070 0.5879 -0.0749 0.0106 -0.1299 -0.4437 0.2783 67. (0.00108) RY*( 3) C 5 s( 0.00%)p 1.00( 94.52%)d 0.06( 5.48%) 0.0000 0.0000 0.0004 0.0000 -0.0259 0.9685 -0.0022 0.0805 0.0000 0.0014 0.0773 -0.2198 -0.0186 -0.0136 0.0003 68. (0.00035) RY*( 4) C 5 s( 86.28%)p 0.06( 5.25%)d 0.10( 8.47%) 0.0000 -0.0001 0.9241 0.0940 0.0012 -0.0051 -0.0147 0.0639 0.0032 -0.2195 -0.0343 -0.0006 0.0230 -0.2061 -0.2013 69. (0.00025) RY*( 5) C 5 s( 0.00%)p 1.00( 1.40%)d70.55( 98.60%) 0.0000 0.0000 0.0011 0.0001 -0.0002 -0.1178 0.0000 -0.0094 0.0000 -0.0006 -0.6399 -0.7490 -0.0626 0.1076 -0.0005 70. (0.00012) RY*( 6) C 5 s( 0.00%)p 1.00( 4.15%)d23.12( 95.85%) 0.0000 0.0000 0.0003 0.0003 0.0300 -0.2007 0.0025 -0.0168 0.0000 0.0001 0.7460 -0.6194 -0.0512 -0.1256 -0.0015 71. (0.00006) RY*( 7) C 5 s( 14.94%)p 1.53( 22.92%)d 4.16( 62.14%) 72. (0.00001) RY*( 8) C 5 s( 0.44%)p 1.92( 0.85%)d99.99( 98.70%) 73. (0.00000) RY*( 9) C 5 s( 85.03%)p 0.04( 3.80%)d 0.13( 11.17%) 74. (0.00001) RY*(10) C 5 s( 7.62%)p 1.42( 10.80%)d10.71( 81.59%) 75. (0.00397) RY*( 1) C 6 s( 3.68%)p23.95( 88.20%)d 2.20( 8.12%) 0.0000 -0.0152 0.1910 0.0109 -0.0266 -0.6152 0.0125 0.2899 -0.0256 -0.6465 0.1355 -0.0848 0.0401 -0.1119 0.2037 76. (0.00132) RY*( 2) C 6 s( 2.05%)p33.31( 68.21%)d14.52( 29.74%) 0.0000 0.0148 0.1406 0.0221 0.0082 0.5253 -0.0038 -0.2492 -0.0070 -0.5864 -0.3477 -0.1183 0.0554 0.2871 0.2776 77. (0.00108) RY*( 3) C 6 s( 0.00%)p 1.00( 94.53%)d 0.06( 5.47%) 0.0000 0.0000 0.0001 0.0000 0.0111 -0.4150 0.0235 -0.8788 0.0000 0.0010 0.0511 -0.0937 -0.1990 0.0606 -0.0002 78. (0.00035) RY*( 4) C 6 s( 86.28%)p 0.06( 5.27%)d 0.10( 8.45%) 0.0000 -0.0001 0.9241 0.0940 0.0134 -0.0593 -0.0063 0.0279 -0.0031 0.2195 -0.1588 0.0227 -0.0082 0.1344 -0.2016 79. (0.00025) RY*( 5) C 6 s( 0.00%)p 1.00( 1.40%)d70.49( 98.60%) 0.0000 0.0000 0.0028 0.0005 0.0001 0.0499 0.0001 0.1072 0.0000 0.0005 -0.4117 -0.3216 -0.6830 -0.4965 -0.0014 80. (0.00012) RY*( 6) C 6 s( 0.00%)p 1.00( 4.13%)d23.21( 95.87%) 0.0000 0.0000 0.0003 0.0004 0.0128 -0.0856 0.0273 -0.1818 0.0000 -0.0004 -0.4837 0.2635 0.5586 -0.5859 -0.0015 81. (0.00006) RY*( 7) C 6 s( 14.88%)p 1.54( 22.96%)d 4.18( 62.16%) 82. (0.00000) RY*( 8) C 6 s( 85.70%)p 0.05( 3.99%)d 0.12( 10.31%) 83. (0.00001) RY*( 9) C 6 s( 0.31%)p 3.91( 1.20%)d99.99( 98.50%) 84. (0.00001) RY*(10) C 6 s( 7.14%)p 1.44( 10.27%)d11.58( 82.60%) 85. (0.00121) RY*( 1) H 7 s( 99.22%)p 0.01( 0.78%) -0.0017 0.9961 -0.0247 0.0118 0.0837 86. (0.00010) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 87. (0.00007) RY*( 3) H 7 s( 0.77%)p99.99( 99.23%) 88. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 89. (0.00179) RY*( 1) H 8 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9997 -0.0021 0.0244 0.0077 90. (0.00010) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 91. (0.00008) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 92. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 93. (0.00121) RY*( 1) H 9 s( 99.22%)p 0.01( 0.78%) -0.0017 0.9961 -0.0023 0.0273 -0.0838 94. (0.00010) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 95. (0.00007) RY*( 3) H 9 s( 0.77%)p99.99( 99.23%) 96. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 97. (0.00179) RY*( 1) H 10 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9997 0.0202 0.0140 -0.0077 98. (0.00008) RY*( 2) H 10 s( 0.04%)p99.99( 99.96%) 99. (0.00009) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 100. (0.00001) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 101. (0.00121) RY*( 1) H 11 s( 99.22%)p 0.01( 0.78%) -0.0017 0.9961 0.0225 0.0158 0.0837 102. (0.00010) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 103. (0.00007) RY*( 3) H 11 s( 0.77%)p99.99( 99.23%) 104. (0.00001) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 105. (0.00179) RY*( 1) H 12 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9997 -0.0201 -0.0140 0.0077 106. (0.00008) RY*( 2) H 12 s( 0.04%)p99.99( 99.96%) 107. (0.00009) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 108. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 109. (0.00121) RY*( 1) H 13 s( 99.22%)p 0.01( 0.78%) -0.0017 0.9961 -0.0225 -0.0156 -0.0837 110. (0.00010) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 111. (0.00007) RY*( 3) H 13 s( 0.77%)p99.99( 99.23%) 112. (0.00001) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 113. (0.00121) RY*( 1) H 14 s( 99.22%)p 0.01( 0.78%) -0.0017 0.9961 0.0024 -0.0273 0.0838 114. (0.00010) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 115. (0.00007) RY*( 3) H 14 s( 0.77%)p99.99( 99.23%) 116. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 117. (0.00179) RY*( 1) H 15 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9997 0.0020 -0.0244 -0.0076 118. (0.00010) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 119. (0.00008) RY*( 3) H 15 s( 0.06%)p99.99( 99.94%) 120. (0.00001) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 121. (0.00179) RY*( 1) H 16 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9997 0.0222 -0.0106 0.0077 122. (0.00010) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 123. (0.00008) RY*( 3) H 16 s( 0.06%)p99.99( 99.94%) 124. (0.00001) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 125. (0.00121) RY*( 1) H 17 s( 99.22%)p 0.01( 0.78%) -0.0017 0.9961 0.0249 -0.0119 -0.0838 126. (0.00010) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 127. (0.00007) RY*( 3) H 17 s( 0.77%)p99.99( 99.23%) 128. (0.00001) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 129. (0.00179) RY*( 1) H 18 s( 99.93%)p 0.00( 0.07%) -0.0035 0.9997 -0.0222 0.0104 -0.0077 130. (0.00010) RY*( 2) H 18 s( 0.00%)p 1.00(100.00%) 131. (0.00008) RY*( 3) H 18 s( 0.06%)p99.99( 99.94%) 132. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 133. (0.01632) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 0.7307 -0.0016 -0.3523 -0.0281 0.2546 0.0041 -0.0116 0.0102 -0.0040 0.0115 -0.0076 ( 50.00%) -0.7071* C 2 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.04%) 0.0002 0.5253 -0.0076 0.0016 -0.7375 -0.0206 0.3377 -0.0192 -0.2547 -0.0041 -0.0134 0.0096 -0.0053 0.0092 -0.0076 134. (0.01631) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) -0.0002 -0.5252 0.0076 -0.0016 0.0763 0.0269 -0.8077 -0.0083 -0.2541 -0.0041 0.0013 0.0002 -0.0109 0.0163 0.0076 ( 50.00%) -0.7071* C 6 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) -0.0002 -0.5252 0.0076 -0.0016 -0.0597 0.0251 0.8091 0.0127 0.2541 0.0040 0.0042 0.0016 -0.0108 0.0158 0.0076 135. (0.01764) BD*( 1) C 1 - H 10 ( 38.33%) 0.6191* C 1 s( 22.24%)p 3.49( 77.70%)d 0.00( 0.05%) -0.0001 0.4715 0.0098 -0.0014 -0.0498 -0.0187 -0.0350 -0.0130 -0.8790 0.0088 -0.0003 0.0007 0.0005 -0.0001 0.0231 ( 61.67%) -0.7853* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 0.0019 0.0013 0.0213 136. (0.01219) BD*( 1) C 1 - H 11 ( 37.83%) 0.6151* C 1 s( 22.53%)p 3.44( 77.42%)d 0.00( 0.05%) -0.0001 0.4747 0.0027 -0.0014 -0.6755 0.0082 -0.4698 0.0057 0.3110 -0.0203 0.0156 -0.0114 -0.0079 0.0058 -0.0062 ( 62.17%) -0.7885* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 0.0165 0.0115 -0.0075 137. (0.01629) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.04%) -0.0002 -0.5253 0.0076 -0.0016 -0.6707 -0.0235 -0.4557 0.0155 0.2554 0.0041 -0.0157 0.0086 0.0068 -0.0043 0.0076 ( 50.00%) -0.7071* C 3 s( 27.58%)p 2.62( 72.37%)d 0.00( 0.04%) -0.0002 -0.5251 0.0076 -0.0016 0.6615 -0.0063 0.4694 0.0275 -0.2550 -0.0040 -0.0147 0.0094 0.0057 -0.0071 0.0076 138. (0.01764) BD*( 1) C 2 - H 8 ( 38.33%) 0.6191* C 2 s( 22.24%)p 3.49( 77.70%)d 0.00( 0.05%) 0.0001 -0.4715 -0.0098 0.0014 -0.0054 -0.0019 0.0592 0.0227 -0.8791 0.0088 0.0000 -0.0001 0.0008 -0.0003 -0.0231 ( 61.67%) -0.7853* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 0.0002 -0.0023 0.0213 139. (0.01220) BD*( 1) C 2 - H 9 ( 37.83%) 0.6151* C 2 s( 22.52%)p 3.44( 77.43%)d 0.00( 0.05%) -0.0001 0.4745 0.0027 -0.0014 0.0686 -0.0008 -0.8205 0.0100 -0.3096 0.0203 -0.0028 -0.0012 0.0138 -0.0164 -0.0063 ( 62.17%) -0.7885* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 -0.0017 0.0201 0.0075 140. (0.01631) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 27.57%)p 2.63( 72.39%)d 0.00( 0.04%) 0.0002 0.5250 -0.0075 0.0016 -0.0593 0.0252 0.8089 0.0126 0.2552 0.0040 -0.0041 -0.0016 0.0108 -0.0158 -0.0076 ( 50.00%) -0.7071* C 4 s( 27.57%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0002 0.5251 -0.0075 0.0016 0.0765 0.0270 -0.8074 -0.0082 -0.2553 -0.0040 -0.0013 -0.0002 0.0109 -0.0162 -0.0076 141. (0.01218) BD*( 1) C 3 - H 7 ( 37.83%) 0.6151* C 3 s( 22.55%)p 3.43( 77.40%)d 0.00( 0.05%) 0.0001 -0.4748 -0.0027 0.0014 -0.7447 0.0090 0.3508 -0.0043 -0.3097 0.0203 0.0129 -0.0125 0.0059 -0.0106 0.0062 ( 62.17%) -0.7885* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 0.0182 -0.0086 0.0075 142. (0.01762) BD*( 1) C 3 - H 18 ( 38.33%) 0.6191* C 3 s( 22.26%)p 3.49( 77.68%)d 0.00( 0.05%) -0.0001 0.4717 0.0098 -0.0014 0.0537 0.0206 -0.0251 -0.0097 -0.8790 0.0088 0.0002 -0.0007 0.0003 -0.0002 0.0231 ( 61.67%) -0.7853* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 -0.0021 0.0010 0.0213 143. (0.01630) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 27.59%)p 2.62( 72.37%)d 0.00( 0.04%) 0.0002 0.5252 -0.0076 0.0016 -0.7305 0.0016 0.3525 0.0281 -0.2548 -0.0040 -0.0116 0.0102 -0.0040 0.0115 -0.0076 ( 50.00%) -0.7071* C 5 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5253 -0.0076 0.0016 0.7372 0.0206 -0.3378 0.0192 0.2552 0.0041 -0.0134 0.0096 -0.0053 0.0092 -0.0076 144. (0.01763) BD*( 1) C 4 - H 12 ( 38.33%) 0.6191* C 4 s( 22.26%)p 3.49( 77.69%)d 0.00( 0.05%) 0.0001 -0.4717 -0.0098 0.0014 -0.0490 -0.0187 -0.0337 -0.0130 -0.8791 0.0088 0.0003 -0.0007 -0.0005 0.0001 -0.0231 ( 61.67%) -0.7853* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 0.0019 0.0013 0.0213 145. (0.01218) BD*( 1) C 4 - H 13 ( 37.83%) 0.6151* C 4 s( 22.54%)p 3.43( 77.41%)d 0.00( 0.05%) 0.0001 -0.4748 -0.0027 0.0014 -0.6757 0.0082 -0.4702 0.0057 0.3098 -0.0203 -0.0156 0.0114 0.0079 -0.0058 0.0062 ( 62.17%) -0.7885* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 0.0165 0.0115 -0.0075 146. (0.01632) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.04%) -0.0002 -0.5253 0.0076 -0.0016 0.6709 0.0235 0.4559 -0.0155 -0.2545 -0.0041 -0.0157 0.0085 0.0068 -0.0043 0.0076 ( 50.00%) -0.7071* C 6 s( 27.59%)p 2.62( 72.36%)d 0.00( 0.04%) -0.0002 -0.5252 0.0076 -0.0016 -0.6618 0.0063 -0.4692 -0.0274 0.2542 0.0040 -0.0147 0.0093 0.0056 -0.0071 0.0076 147. (0.01220) BD*( 1) C 5 - H 14 ( 37.83%) 0.6151* C 5 s( 22.52%)p 3.44( 77.43%)d 0.00( 0.05%) 0.0001 -0.4745 -0.0027 0.0014 0.0689 -0.0008 -0.8204 0.0100 -0.3099 0.0203 0.0028 0.0012 -0.0138 0.0164 0.0062 ( 62.17%) -0.7885* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 -0.0017 0.0201 0.0075 148. (0.01764) BD*( 1) C 5 - H 15 ( 38.33%) 0.6191* C 5 s( 22.24%)p 3.49( 77.71%)d 0.00( 0.05%) -0.0001 0.4715 0.0098 -0.0014 -0.0046 -0.0019 0.0596 0.0227 -0.8791 0.0088 0.0001 0.0001 -0.0008 0.0003 0.0231 ( 61.67%) -0.7853* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 0.0002 -0.0023 0.0213 149. (0.01764) BD*( 1) C 6 - H 16 ( 38.33%) 0.6191* C 6 s( 22.25%)p 3.49( 77.70%)d 0.00( 0.05%) 0.0001 -0.4716 -0.0098 0.0014 0.0555 0.0206 -0.0262 -0.0097 -0.8790 0.0088 -0.0002 0.0008 -0.0004 0.0002 -0.0231 ( 61.67%) -0.7853* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 -0.0021 0.0010 0.0213 150. (0.01219) BD*( 1) C 6 - H 17 ( 37.83%) 0.6151* C 6 s( 22.53%)p 3.44( 77.42%)d 0.00( 0.05%) -0.0001 0.4746 0.0027 -0.0014 -0.7442 0.0090 0.3505 -0.0042 -0.3115 0.0204 -0.0128 0.0126 -0.0059 0.0106 -0.0062 ( 62.17%) -0.7885* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 0.0182 -0.0086 0.0076 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 72.4 334.8 72.5 332.4 2.3 107.5 157.2 2.3 2. BD ( 1) C 1 - C 6 72.5 94.8 72.6 97.2 2.3 107.4 272.4 2.3 3. BD ( 1) C 1 - H 10 176.2 215.1 174.5 215.0 1.7 -- -- -- 4. BD ( 1) C 1 - H 11 68.7 214.8 70.3 214.8 1.6 -- -- -- 5. BD ( 1) C 2 - C 3 107.6 34.8 107.5 32.4 2.3 72.5 217.2 2.3 6. BD ( 1) C 2 - H 8 3.7 275.2 5.4 275.1 1.7 -- -- -- 7. BD ( 1) C 2 - H 9 111.2 274.8 109.6 274.8 1.6 -- -- -- 8. BD ( 1) C 3 - C 4 72.4 94.8 72.5 92.4 2.3 107.5 277.2 2.3 9. BD ( 1) C 3 - H 7 68.8 334.8 70.4 334.8 1.6 -- -- -- 10. BD ( 1) C 3 - H 18 176.3 334.9 174.6 334.9 1.7 -- -- -- 11. BD ( 1) C 4 - C 5 107.6 154.8 107.5 152.4 2.3 72.5 337.2 2.3 12. BD ( 1) C 4 - H 12 3.7 34.5 5.4 34.6 1.7 -- -- -- 13. BD ( 1) C 4 - H 13 111.2 34.8 109.6 34.8 1.6 -- -- -- 14. BD ( 1) C 5 - C 6 72.5 214.8 72.5 212.4 2.3 107.4 37.1 2.3 15. BD ( 1) C 5 - H 14 68.8 94.8 70.4 94.8 1.6 -- -- -- 16. BD ( 1) C 5 - H 15 176.3 94.4 174.6 94.5 1.7 -- -- -- 17. BD ( 1) C 6 - H 16 3.8 154.7 5.5 154.7 1.7 -- -- -- 18. BD ( 1) C 6 - H 17 111.3 154.8 109.7 154.8 1.6 -- -- -- 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 / 45. RY*( 1) C 3 0.92 1.74 0.036 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) C 6 0.91 1.74 0.036 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 0.88 1.01 0.027 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 11 0.56 1.02 0.021 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 0.88 1.00 0.026 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - H 9 0.56 1.02 0.021 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 7 1.89 1.02 0.039 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 6 - H 17 1.90 1.02 0.039 2. BD ( 1) C 1 - C 6 / 35. RY*( 1) C 2 0.92 1.74 0.036 2. BD ( 1) C 1 - C 6 / 65. RY*( 1) C 5 0.92 1.74 0.036 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 0.88 1.01 0.027 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 11 0.56 1.02 0.021 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 2 - H 9 1.89 1.02 0.039 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - C 6 0.88 1.01 0.027 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 5 - H 14 1.90 1.02 0.039 2. BD ( 1) C 1 - C 6 /150. BD*( 1) C 6 - H 17 0.56 1.02 0.021 3. BD ( 1) C 1 - H 10 /138. BD*( 1) C 2 - H 8 3.07 0.89 0.047 3. BD ( 1) C 1 - H 10 /149. BD*( 1) C 6 - H 16 3.07 0.89 0.047 4. BD ( 1) C 1 - H 11 / 36. RY*( 2) C 2 0.58 1.60 0.027 4. BD ( 1) C 1 - H 11 / 76. RY*( 2) C 6 0.58 1.60 0.027 4. BD ( 1) C 1 - H 11 /137. BD*( 1) C 2 - C 3 3.44 0.88 0.049 4. BD ( 1) C 1 - H 11 /146. BD*( 1) C 5 - C 6 3.44 0.88 0.049 5. BD ( 1) C 2 - C 3 / 25. RY*( 1) C 1 0.91 1.74 0.036 5. BD ( 1) C 2 - C 3 / 55. RY*( 1) C 4 0.92 1.74 0.036 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 0.88 1.00 0.026 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 11 1.89 1.02 0.039 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 2 - H 9 0.56 1.02 0.021 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 0.88 1.00 0.026 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 7 0.56 1.02 0.021 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 4 - H 13 1.90 1.02 0.039 6. BD ( 1) C 2 - H 8 /135. BD*( 1) C 1 - H 10 3.07 0.89 0.047 6. BD ( 1) C 2 - H 8 /142. BD*( 1) C 3 - H 18 3.07 0.89 0.047 7. BD ( 1) C 2 - H 9 / 26. RY*( 2) C 1 0.58 1.60 0.027 7. BD ( 1) C 2 - H 9 / 46. RY*( 2) C 3 0.58 1.60 0.027 7. BD ( 1) C 2 - H 9 /134. BD*( 1) C 1 - C 6 3.44 0.88 0.049 7. BD ( 1) C 2 - H 9 /140. BD*( 1) C 3 - C 4 3.43 0.88 0.049 8. BD ( 1) C 3 - C 4 / 35. RY*( 1) C 2 0.92 1.74 0.036 8. BD ( 1) C 3 - C 4 / 65. RY*( 1) C 5 0.92 1.74 0.036 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 0.87 1.00 0.026 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 9 1.90 1.02 0.039 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 7 0.56 1.02 0.021 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 5 0.87 1.00 0.026 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.56 1.02 0.021 8. BD ( 1) C 3 - C 4 /147. BD*( 1) C 5 - H 14 1.90 1.02 0.039 9. BD ( 1) C 3 - H 7 / 36. RY*( 2) C 2 0.58 1.60 0.027 9. BD ( 1) C 3 - H 7 / 56. RY*( 2) C 4 0.58 1.60 0.027 9. BD ( 1) C 3 - H 7 /133. BD*( 1) C 1 - C 2 3.44 0.88 0.049 9. BD ( 1) C 3 - H 7 /143. BD*( 1) C 4 - C 5 3.42 0.88 0.049 10. BD ( 1) C 3 - H 18 /138. BD*( 1) C 2 - H 8 3.06 0.89 0.047 10. BD ( 1) C 3 - H 18 /144. BD*( 1) C 4 - H 12 3.06 0.89 0.047 11. BD ( 1) C 4 - C 5 / 45. RY*( 1) C 3 0.92 1.74 0.036 11. BD ( 1) C 4 - C 5 / 75. RY*( 1) C 6 0.91 1.74 0.036 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 0.88 1.00 0.026 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 7 1.90 1.02 0.039 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.56 1.02 0.021 11. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - C 6 0.88 1.01 0.027 11. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 0.56 1.02 0.021 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 17 1.89 1.02 0.039 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 3 - H 18 3.06 0.89 0.047 12. BD ( 1) C 4 - H 12 /148. BD*( 1) C 5 - H 15 3.06 0.89 0.047 13. BD ( 1) C 4 - H 13 / 46. RY*( 2) C 3 0.58 1.60 0.027 13. BD ( 1) C 4 - H 13 / 66. RY*( 2) C 5 0.58 1.60 0.027 13. BD ( 1) C 4 - H 13 /137. BD*( 1) C 2 - C 3 3.42 0.88 0.049 13. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 3.44 0.88 0.049 14. BD ( 1) C 5 - C 6 / 25. RY*( 1) C 1 0.91 1.74 0.036 14. BD ( 1) C 5 - C 6 / 55. RY*( 1) C 4 0.91 1.74 0.036 14. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 0.88 1.01 0.027 14. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 11 1.90 1.02 0.039 14. BD ( 1) C 5 - C 6 /143. BD*( 1) C 4 - C 5 0.88 1.00 0.026 14. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.89 1.02 0.039 14. BD ( 1) C 5 - C 6 /147. BD*( 1) C 5 - H 14 0.56 1.02 0.021 14. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 17 0.56 1.02 0.021 15. BD ( 1) C 5 - H 14 / 56. RY*( 2) C 4 0.58 1.60 0.027 15. BD ( 1) C 5 - H 14 / 76. RY*( 2) C 6 0.58 1.60 0.027 15. BD ( 1) C 5 - H 14 /134. BD*( 1) C 1 - C 6 3.44 0.88 0.049 15. BD ( 1) C 5 - H 14 /140. BD*( 1) C 3 - C 4 3.44 0.88 0.049 16. BD ( 1) C 5 - H 15 /144. BD*( 1) C 4 - H 12 3.07 0.89 0.047 16. BD ( 1) C 5 - H 15 /149. BD*( 1) C 6 - H 16 3.07 0.89 0.047 17. BD ( 1) C 6 - H 16 /135. BD*( 1) C 1 - H 10 3.07 0.89 0.047 17. BD ( 1) C 6 - H 16 /148. BD*( 1) C 5 - H 15 3.06 0.89 0.047 18. BD ( 1) C 6 - H 17 / 26. RY*( 2) C 1 0.58 1.60 0.027 18. BD ( 1) C 6 - H 17 / 66. RY*( 2) C 5 0.58 1.60 0.027 18. BD ( 1) C 6 - H 17 /133. BD*( 1) C 1 - C 2 3.44 0.88 0.049 18. BD ( 1) C 6 - H 17 /143. BD*( 1) C 4 - C 5 3.45 0.88 0.049 19. CR ( 1) C 1 / 37. RY*( 3) C 2 1.02 10.76 0.094 19. CR ( 1) C 1 / 77. RY*( 3) C 6 1.02 10.76 0.094 20. CR ( 1) C 2 / 27. RY*( 3) C 1 1.02 10.76 0.094 20. CR ( 1) C 2 / 47. RY*( 3) C 3 1.02 10.76 0.094 21. CR ( 1) C 3 / 37. RY*( 3) C 2 1.02 10.76 0.094 21. CR ( 1) C 3 / 57. RY*( 3) C 4 1.02 10.76 0.093 22. CR ( 1) C 4 / 47. RY*( 3) C 3 1.02 10.76 0.093 22. CR ( 1) C 4 / 67. RY*( 3) C 5 1.02 10.76 0.094 23. CR ( 1) C 5 / 57. RY*( 3) C 4 1.02 10.76 0.094 23. CR ( 1) C 5 / 77. RY*( 3) C 6 1.02 10.76 0.094 24. CR ( 1) C 6 / 27. RY*( 3) C 1 1.02 10.76 0.093 24. CR ( 1) C 6 / 67. RY*( 3) C 5 1.02 10.76 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98376 -0.58695 150(v),141(v),45(v),75(v) 134(g),137(g),136(g),139(g) 2. BD ( 1) C 1 - C 6 1.98375 -0.58698 147(v),139(v),35(v),65(v) 146(g),133(g),136(g),150(g) 3. BD ( 1) C 1 - H 10 1.97943 -0.46707 149(v),138(v) 4. BD ( 1) C 1 - H 11 1.98086 -0.46562 137(v),146(v),76(v),36(v) 5. BD ( 1) C 2 - C 3 1.98376 -0.58687 145(v),136(v),55(v),25(v) 133(g),140(g),139(g),141(g) 6. BD ( 1) C 2 - H 8 1.97943 -0.46706 142(v),135(v) 7. BD ( 1) C 2 - H 9 1.98087 -0.46553 134(v),140(v),26(v),46(v) 8. BD ( 1) C 3 - C 4 1.98373 -0.58662 139(v),147(v),35(v),65(v) 143(g),137(g),141(g),145(g) 9. BD ( 1) C 3 - H 7 1.98090 -0.46569 133(v),143(v),36(v),56(v) 10. BD ( 1) C 3 - H 18 1.97947 -0.46718 138(v),144(v) 11. BD ( 1) C 4 - C 5 1.98376 -0.58693 141(v),150(v),45(v),75(v) 146(g),140(g),147(g),145(g) 12. BD ( 1) C 4 - H 12 1.97946 -0.46714 148(v),142(v) 13. BD ( 1) C 4 - H 13 1.98089 -0.46565 146(v),137(v),66(v),46(v) 14. BD ( 1) C 5 - C 6 1.98376 -0.58698 136(v),145(v),55(v),25(v) 134(g),143(g),147(g),150(g) 15. BD ( 1) C 5 - H 14 1.98087 -0.46554 134(v),140(v),76(v),56(v) 16. BD ( 1) C 5 - H 15 1.97942 -0.46703 144(v),149(v) 17. BD ( 1) C 6 - H 16 1.97944 -0.46710 135(v),148(v) 18. BD ( 1) C 6 - H 17 1.98085 -0.46559 143(v),133(v),26(v),66(v) 19. CR ( 1) C 1 1.99928 -10.03660 37(v),77(v) 20. CR ( 1) C 2 1.99928 -10.03663 27(v),47(v) 21. CR ( 1) C 3 1.99928 -10.03665 37(v),57(v) 22. CR ( 1) C 4 1.99928 -10.03666 67(v),47(v) 23. CR ( 1) C 5 1.99928 -10.03661 77(v),57(v) 24. CR ( 1) C 6 1.99928 -10.03660 67(v),27(v) 25. RY*( 1) C 1 0.00397 1.15163 26. RY*( 2) C 1 0.00132 1.13822 27. RY*( 3) C 1 0.00108 0.71901 28. RY*( 4) C 1 0.00035 1.61384 29. RY*( 5) C 1 0.00025 2.01856 30. RY*( 6) C 1 0.00012 2.24843 31. RY*( 7) C 1 0.00006 2.29774 32. RY*( 8) C 1 0.00000 3.75010 33. RY*( 9) C 1 0.00001 2.23167 34. RY*( 10) C 1 0.00001 2.25771 35. RY*( 1) C 2 0.00397 1.15225 36. RY*( 2) C 2 0.00132 1.13746 37. RY*( 3) C 2 0.00108 0.71942 38. RY*( 4) C 2 0.00035 1.61458 39. RY*( 5) C 2 0.00025 2.01880 40. RY*( 6) C 2 0.00012 2.24763 41. RY*( 7) C 2 0.00006 2.29814 42. RY*( 8) C 2 0.00001 2.25347 43. RY*( 9) C 2 0.00000 3.87881 44. RY*( 10) C 2 0.00001 2.10701 45. RY*( 1) C 3 0.00397 1.15220 46. RY*( 2) C 3 0.00131 1.13846 47. RY*( 3) C 3 0.00107 0.71925 48. RY*( 4) C 3 0.00035 1.61384 49. RY*( 5) C 3 0.00025 2.01863 50. RY*( 6) C 3 0.00012 2.24778 51. RY*( 7) C 3 0.00006 2.29389 52. RY*( 8) C 3 0.00000 3.87059 53. RY*( 9) C 3 0.00001 2.26025 54. RY*( 10) C 3 0.00001 2.11170 55. RY*( 1) C 4 0.00397 1.15214 56. RY*( 2) C 4 0.00131 1.13840 57. RY*( 3) C 4 0.00108 0.71923 58. RY*( 4) C 4 0.00035 1.61397 59. RY*( 5) C 4 0.00025 2.01862 60. RY*( 6) C 4 0.00012 2.24781 61. RY*( 7) C 4 0.00006 2.29448 62. RY*( 8) C 4 0.00000 3.75343 63. RY*( 9) C 4 0.00001 2.23114 64. RY*( 10) C 4 0.00001 2.25735 65. RY*( 1) C 5 0.00398 1.15213 66. RY*( 2) C 5 0.00132 1.13750 67. RY*( 3) C 5 0.00108 0.71934 68. RY*( 4) C 5 0.00035 1.61443 69. RY*( 5) C 5 0.00025 2.01878 70. RY*( 6) C 5 0.00012 2.24779 71. RY*( 7) C 5 0.00006 2.29922 72. RY*( 8) C 5 0.00001 2.25358 73. RY*( 9) C 5 0.00000 3.87802 74. RY*( 10) C 5 0.00001 2.10684 75. RY*( 1) C 6 0.00397 1.15142 76. RY*( 2) C 6 0.00132 1.13815 77. RY*( 3) C 6 0.00108 0.71893 78. RY*( 4) C 6 0.00035 1.61389 79. RY*( 5) C 6 0.00025 2.01849 80. RY*( 6) C 6 0.00012 2.24861 81. RY*( 7) C 6 0.00006 2.29748 82. RY*( 8) C 6 0.00000 3.86822 83. RY*( 9) C 6 0.00001 2.26063 84. RY*( 10) C 6 0.00001 2.11083 85. RY*( 1) H 7 0.00121 0.68905 86. RY*( 2) H 7 0.00010 2.36261 87. RY*( 3) H 7 0.00007 2.36960 88. RY*( 4) H 7 0.00001 2.98185 89. RY*( 1) H 8 0.00179 0.69401 90. RY*( 2) H 8 0.00010 2.33742 91. RY*( 3) H 8 0.00008 2.41965 92. RY*( 4) H 8 0.00001 2.97035 93. RY*( 1) H 9 0.00121 0.68925 94. RY*( 2) H 9 0.00010 2.36290 95. RY*( 3) H 9 0.00007 2.36959 96. RY*( 4) H 9 0.00001 2.98169 97. RY*( 1) H 10 0.00179 0.69385 98. RY*( 2) H 10 0.00008 2.39288 99. RY*( 3) H 10 0.00009 2.36421 100. RY*( 4) H 10 0.00001 2.97030 101. RY*( 1) H 11 0.00121 0.68917 102. RY*( 2) H 11 0.00010 2.36276 103. RY*( 3) H 11 0.00007 2.36963 104. RY*( 4) H 11 0.00001 2.98172 105. RY*( 1) H 12 0.00179 0.69384 106. RY*( 2) H 12 0.00008 2.39276 107. RY*( 3) H 12 0.00009 2.36406 108. RY*( 4) H 12 0.00001 2.97032 109. RY*( 1) H 13 0.00121 0.68911 110. RY*( 2) H 13 0.00010 2.36264 111. RY*( 3) H 13 0.00007 2.36959 112. RY*( 4) H 13 0.00001 2.98178 113. RY*( 1) H 14 0.00121 0.68923 114. RY*( 2) H 14 0.00010 2.36296 115. RY*( 3) H 14 0.00007 2.36961 116. RY*( 4) H 14 0.00001 2.98176 117. RY*( 1) H 15 0.00179 0.69404 118. RY*( 2) H 15 0.00010 2.33744 119. RY*( 3) H 15 0.00008 2.41964 120. RY*( 4) H 15 0.00001 2.97025 121. RY*( 1) H 16 0.00179 0.69374 122. RY*( 2) H 16 0.00010 2.33738 123. RY*( 3) H 16 0.00008 2.41971 124. RY*( 4) H 16 0.00001 2.97031 125. RY*( 1) H 17 0.00121 0.68926 126. RY*( 2) H 17 0.00010 2.36265 127. RY*( 3) H 17 0.00007 2.36962 128. RY*( 4) H 17 0.00001 2.98160 129. RY*( 1) H 18 0.00179 0.69378 130. RY*( 2) H 18 0.00010 2.33713 131. RY*( 3) H 18 0.00008 2.41971 132. RY*( 4) H 18 0.00001 2.97047 133. BD*( 1) C 1 - C 2 0.01632 0.41806 134. BD*( 1) C 1 - C 6 0.01631 0.41816 135. BD*( 1) C 1 - H 10 0.01764 0.42529 136. BD*( 1) C 1 - H 11 0.01219 0.43556 137. BD*( 1) C 2 - C 3 0.01629 0.41793 138. BD*( 1) C 2 - H 8 0.01764 0.42528 139. BD*( 1) C 2 - H 9 0.01220 0.43549 140. BD*( 1) C 3 - C 4 0.01631 0.41761 141. BD*( 1) C 3 - H 7 0.01218 0.43568 142. BD*( 1) C 3 - H 18 0.01762 0.42545 143. BD*( 1) C 4 - C 5 0.01630 0.41801 144. BD*( 1) C 4 - H 12 0.01763 0.42533 145. BD*( 1) C 4 - H 13 0.01218 0.43562 146. BD*( 1) C 5 - C 6 0.01632 0.41810 147. BD*( 1) C 5 - H 14 0.01220 0.43554 148. BD*( 1) C 5 - H 15 0.01764 0.42520 149. BD*( 1) C 6 - H 16 0.01764 0.42533 150. BD*( 1) C 6 - H 17 0.01219 0.43547 ------------------------------- Total Lewis 47.66010 ( 99.2919%) Valence non-Lewis 0.27681 ( 0.5767%) Rydberg non-Lewis 0.06308 ( 0.1314%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013486086 -0.017205460 -0.012195453 2 6 0.013656178 -0.019919370 -0.007363990 3 6 0.020777070 0.006346568 -0.011851474 4 6 0.013532404 0.017098069 0.011946825 5 6 -0.013598281 0.019986381 0.007323014 6 6 -0.020953438 -0.006320119 0.012114232 7 1 -0.013571976 0.001979037 -0.003801908 8 1 -0.003686685 0.005417586 -0.011355858 9 1 -0.003089695 0.004506114 0.013187960 10 1 0.003711746 -0.006222896 0.010933302 11 1 0.003099471 0.013378612 -0.003821817 12 1 -0.003701694 0.006247634 -0.010931818 13 1 -0.003097526 -0.013379998 0.003797190 14 1 0.003065396 -0.004503424 -0.013172319 15 1 0.003698602 -0.005433859 0.011369803 16 1 -0.004415360 0.005739560 -0.010934540 17 1 0.013608526 -0.002005799 0.003854316 18 1 0.004451347 -0.005708637 0.010902534 ------------------------------------------------------------------- Cartesian Forces: Max 0.020953438 RMS 0.010549932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013864751 RMS 0.005444709 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00748 0.00749 0.00841 0.02108 0.02111 Eigenvalues --- 0.03845 0.04154 0.04159 0.04456 0.04956 Eigenvalues --- 0.04958 0.05033 0.05655 0.05658 0.06098 Eigenvalues --- 0.06157 0.08149 0.08160 0.08177 0.08181 Eigenvalues --- 0.08187 0.08190 0.08197 0.08200 0.12069 Eigenvalues --- 0.12098 0.12106 0.16075 0.16086 0.21913 Eigenvalues --- 0.29134 0.29311 0.29312 0.30833 0.30841 Eigenvalues --- 0.30842 0.31380 0.31384 0.31385 0.31386 Eigenvalues --- 0.31386 0.31394 0.31463 0.31465 0.31467 Eigenvalues --- 0.31470 0.31472 0.31476 RFO step: Lambda=-1.09552096D-02 EMin= 7.48208292D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02269970 RMS(Int)= 0.00030322 Iteration 2 RMS(Cart)= 0.00022828 RMS(Int)= 0.00009662 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01264 0.00000 0.03958 0.03958 2.90271 R2 2.86291 0.01279 0.00000 0.04003 0.04003 2.90294 R3 2.11985 -0.01304 0.00000 -0.04016 -0.04016 2.07969 R4 2.11825 -0.01384 0.00000 -0.04249 -0.04249 2.07576 R5 2.86327 0.01261 0.00000 0.03950 0.03950 2.90277 R6 2.11983 -0.01304 0.00000 -0.04014 -0.04014 2.07970 R7 2.11838 -0.01386 0.00000 -0.04256 -0.04256 2.07582 R8 2.86376 0.01253 0.00000 0.03930 0.03930 2.90305 R9 2.11814 -0.01382 0.00000 -0.04242 -0.04242 2.07572 R10 2.11967 -0.01302 0.00000 -0.04006 -0.04006 2.07961 R11 2.86317 0.01262 0.00000 0.03954 0.03954 2.90271 R12 2.11982 -0.01305 0.00000 -0.04018 -0.04018 2.07964 R13 2.11821 -0.01383 0.00000 -0.04247 -0.04247 2.07574 R14 2.86307 0.01268 0.00000 0.03969 0.03969 2.90276 R15 2.11830 -0.01383 0.00000 -0.04249 -0.04249 2.07582 R16 2.11992 -0.01306 0.00000 -0.04021 -0.04021 2.07971 R17 2.11982 -0.01304 0.00000 -0.04016 -0.04016 2.07966 R18 2.11834 -0.01386 0.00000 -0.04258 -0.04258 2.07576 A1 1.94271 0.00048 0.00000 0.00894 0.00880 1.95152 A2 1.90946 -0.00029 0.00000 -0.00672 -0.00668 1.90279 A3 1.91248 0.00063 0.00000 0.01209 0.01186 1.92434 A4 1.90952 -0.00036 0.00000 -0.00684 -0.00679 1.90273 A5 1.91244 0.00072 0.00000 0.01245 0.01222 1.92466 A6 1.87599 -0.00125 0.00000 -0.02104 -0.02096 1.85503 A7 1.94364 0.00036 0.00000 0.00798 0.00783 1.95147 A8 1.90933 -0.00029 0.00000 -0.00668 -0.00663 1.90270 A9 1.91217 0.00072 0.00000 0.01263 0.01240 1.92458 A10 1.90923 -0.00032 0.00000 -0.00676 -0.00671 1.90252 A11 1.91225 0.00076 0.00000 0.01281 0.01259 1.92484 A12 1.87595 -0.00128 0.00000 -0.02108 -0.02099 1.85495 A13 1.94153 0.00060 0.00000 0.00970 0.00955 1.95108 A14 1.91271 0.00060 0.00000 0.01201 0.01177 1.92448 A15 1.90983 -0.00033 0.00000 -0.00702 -0.00697 1.90286 A16 1.91264 0.00068 0.00000 0.01243 0.01219 1.92482 A17 1.90967 -0.00039 0.00000 -0.00714 -0.00709 1.90258 A18 1.87630 -0.00123 0.00000 -0.02109 -0.02101 1.85529 A19 1.94195 0.00055 0.00000 0.00933 0.00919 1.95114 A20 1.90958 -0.00038 0.00000 -0.00710 -0.00705 1.90253 A21 1.91265 0.00069 0.00000 0.01244 0.01220 1.92485 A22 1.90980 -0.00032 0.00000 -0.00695 -0.00690 1.90290 A23 1.91244 0.00063 0.00000 0.01226 0.01203 1.92447 A24 1.87623 -0.00124 0.00000 -0.02110 -0.02102 1.85521 A25 1.94385 0.00034 0.00000 0.00790 0.00775 1.95160 A26 1.91216 0.00074 0.00000 0.01269 0.01247 1.92464 A27 1.90917 -0.00030 0.00000 -0.00665 -0.00661 1.90256 A28 1.91227 0.00074 0.00000 0.01266 0.01244 1.92471 A29 1.90924 -0.00030 0.00000 -0.00666 -0.00661 1.90263 A30 1.87588 -0.00128 0.00000 -0.02105 -0.02097 1.85491 A31 1.94248 0.00052 0.00000 0.00919 0.00906 1.95154 A32 1.90958 -0.00035 0.00000 -0.00686 -0.00681 1.90277 A33 1.91233 0.00071 0.00000 0.01249 0.01226 1.92459 A34 1.90974 -0.00031 0.00000 -0.00691 -0.00687 1.90287 A35 1.91241 0.00062 0.00000 0.01205 0.01182 1.92422 A36 1.87608 -0.00125 0.00000 -0.02108 -0.02100 1.85508 D1 -0.96330 0.00138 0.00000 0.02493 0.02502 -0.93828 D2 1.14929 0.00101 0.00000 0.01715 0.01720 1.16650 D3 -3.08159 -0.00029 0.00000 -0.00492 -0.00492 -3.08651 D4 1.14914 0.00105 0.00000 0.01766 0.01771 1.16685 D5 -3.02145 0.00069 0.00000 0.00988 0.00989 -3.01156 D6 -0.96914 -0.00062 0.00000 -0.01219 -0.01223 -0.98138 D7 -3.08143 -0.00027 0.00000 -0.00470 -0.00471 -3.08614 D8 -0.96884 -0.00063 0.00000 -0.01248 -0.01253 -0.98137 D9 1.08347 -0.00194 0.00000 -0.03455 -0.03465 1.04881 D10 0.96137 -0.00124 0.00000 -0.02371 -0.02381 0.93756 D11 -1.15128 -0.00096 0.00000 -0.01641 -0.01647 -1.16775 D12 3.07920 0.00035 0.00000 0.00585 0.00586 3.08506 D13 -1.15104 -0.00096 0.00000 -0.01651 -0.01656 -1.16761 D14 3.01950 -0.00067 0.00000 -0.00921 -0.00922 3.01028 D15 0.96679 0.00063 0.00000 0.01305 0.01310 0.97990 D16 3.07952 0.00035 0.00000 0.00571 0.00572 3.08524 D17 0.96688 0.00063 0.00000 0.01301 0.01306 0.97994 D18 -1.08583 0.00194 0.00000 0.03527 0.03538 -1.05044 D19 0.96442 -0.00136 0.00000 -0.02523 -0.02532 0.93910 D20 3.08217 0.00029 0.00000 0.00478 0.00480 3.08697 D21 -1.14768 -0.00104 0.00000 -0.01787 -0.01792 -1.16560 D22 -1.14823 -0.00101 0.00000 -0.01749 -0.01755 -1.16578 D23 0.96952 0.00065 0.00000 0.01252 0.01257 0.98209 D24 3.02285 -0.00069 0.00000 -0.01013 -0.01015 3.01270 D25 3.08266 0.00029 0.00000 0.00451 0.00452 3.08718 D26 -1.08277 0.00194 0.00000 0.03453 0.03463 -1.04814 D27 0.97056 0.00061 0.00000 0.01187 0.01192 0.98248 D28 -0.96406 0.00128 0.00000 0.02473 0.02483 -0.93923 D29 1.14832 0.00098 0.00000 0.01732 0.01738 1.16569 D30 -3.08180 -0.00034 0.00000 -0.00514 -0.00515 -3.08695 D31 -3.08185 -0.00033 0.00000 -0.00504 -0.00505 -3.08690 D32 -0.96948 -0.00063 0.00000 -0.01245 -0.01250 -0.98197 D33 1.08359 -0.00195 0.00000 -0.03491 -0.03502 1.04857 D34 1.14814 0.00099 0.00000 0.01744 0.01750 1.16564 D35 -3.02267 0.00069 0.00000 0.01003 0.01005 -3.01263 D36 -0.96960 -0.00063 0.00000 -0.01243 -0.01248 -0.98208 D37 0.96409 -0.00138 0.00000 -0.02525 -0.02534 0.93875 D38 3.08253 0.00028 0.00000 0.00442 0.00442 3.08695 D39 -1.14854 -0.00102 0.00000 -0.01756 -0.01761 -1.16615 D40 -1.14816 -0.00105 0.00000 -0.01775 -0.01780 -1.16596 D41 0.97028 0.00061 0.00000 0.01192 0.01196 0.98224 D42 3.02240 -0.00069 0.00000 -0.01006 -0.01008 3.01232 D43 3.08195 0.00028 0.00000 0.00472 0.00473 3.08669 D44 -1.08279 0.00193 0.00000 0.03439 0.03449 -1.04830 D45 0.96933 0.00064 0.00000 0.01241 0.01246 0.98178 D46 -0.96260 0.00135 0.00000 0.02460 0.02468 -0.93791 D47 1.14995 0.00104 0.00000 0.01733 0.01738 1.16733 D48 -3.08039 -0.00029 0.00000 -0.00522 -0.00523 -3.08562 D49 -3.08097 -0.00030 0.00000 -0.00509 -0.00509 -3.08607 D50 -0.96842 -0.00061 0.00000 -0.01236 -0.01240 -0.98083 D51 1.08442 -0.00194 0.00000 -0.03491 -0.03501 1.04941 D52 1.14999 0.00099 0.00000 0.01691 0.01696 1.16695 D53 -3.02065 0.00069 0.00000 0.00964 0.00966 -3.01099 D54 -0.96781 -0.00065 0.00000 -0.01291 -0.01295 -0.98076 Item Value Threshold Converged? Maximum Force 0.013865 0.000450 NO RMS Force 0.005445 0.000300 NO Maximum Displacement 0.070580 0.001800 NO RMS Displacement 0.022674 0.001200 NO Predicted change in Energy=-5.775657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.204150 -2.191472 -0.003553 2 6 0 -3.668167 -2.185433 -0.016471 3 6 0 -3.102921 -0.757196 -0.002913 4 6 0 -3.666570 0.068082 1.163799 5 6 0 -5.202557 0.062526 1.176526 6 6 0 -5.768441 -1.365441 1.162236 7 1 0 -2.005785 -0.782679 0.043745 8 1 0 -3.299981 -2.725034 0.869213 9 1 0 -3.292773 -2.735295 -0.890188 10 1 0 -5.572482 -1.771696 -0.951851 11 1 0 -5.580025 -3.222533 0.043505 12 1 0 -3.298385 -0.353074 2.111512 13 1 0 -3.290229 1.099012 1.117827 14 1 0 -5.577942 0.612060 2.050452 15 1 0 -5.570321 0.602802 0.291070 16 1 0 -5.512915 -1.862123 2.110462 17 1 0 -6.865516 -1.339176 1.114071 18 1 0 -3.360316 -0.260494 -0.950593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536050 0.000000 3 C 2.544074 1.536082 0.000000 4 C 2.971944 2.543889 1.536230 0.000000 5 C 2.544229 2.971686 2.543914 1.536050 0.000000 6 C 1.536168 2.544186 2.971957 2.544180 1.536073 7 H 3.495208 2.175973 1.098423 2.176355 3.495271 8 H 2.161543 1.100530 2.161439 2.832431 3.388913 9 H 2.176058 1.098476 2.176275 3.495356 3.968172 10 H 1.100522 2.161603 2.833447 3.390170 2.833938 11 H 1.098445 2.175862 3.495152 3.967936 3.495401 12 H 3.388975 2.832418 2.161554 1.100497 2.161665 13 H 3.968359 3.495289 2.176385 1.098436 2.175947 14 H 3.495489 3.968044 3.495268 2.176099 1.098475 15 H 2.833523 3.389251 2.832681 2.161446 1.100537 16 H 2.161681 2.833984 3.390471 2.833876 2.161673 17 H 2.176150 3.495328 3.967806 3.495155 2.175800 18 H 2.832894 2.161653 1.100483 2.161575 2.832461 6 7 8 9 10 6 C 0.000000 7 H 3.968402 0.000000 8 H 2.833311 2.475698 0.000000 9 H 3.495408 2.518189 1.759445 0.000000 10 H 2.161667 3.832844 3.064210 2.475762 0.000000 11 H 2.176200 4.327595 2.475460 2.518076 1.759465 12 H 2.833229 2.476093 2.677593 3.832129 4.070405 13 H 3.495287 2.518771 3.832131 4.328284 4.211081 14 H 2.176173 4.328103 4.209587 5.007409 3.833555 15 H 2.161519 3.832316 4.069789 4.210165 2.680130 16 H 1.100508 4.211470 2.679999 3.833453 3.064226 17 H 1.098446 5.007222 3.833223 4.327898 2.475287 18 H 3.388808 1.759585 3.064194 2.476459 2.679069 11 12 13 14 15 11 H 0.000000 12 H 4.209077 0.000000 13 H 5.007302 1.759554 0.000000 14 H 4.328041 2.476205 2.518043 0.000000 15 H 3.833349 3.064213 2.475595 1.759423 0.000000 16 H 2.475384 2.679809 3.833272 2.475765 3.064203 17 H 2.519054 3.832977 4.327523 2.518328 2.475104 18 H 3.832625 3.064131 2.476193 3.832165 2.677896 16 17 18 16 H 0.000000 17 H 1.759488 0.000000 18 H 4.070498 4.208660 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.468781 0.020103 -0.224551 2 6 0 -0.751691 -1.261788 0.224876 3 6 0 0.716827 -1.281985 -0.225227 4 6 0 1.468670 -0.020270 0.225119 5 6 0 0.751933 1.261687 -0.224684 6 6 0 -0.716857 1.282160 0.224489 7 1 0 1.219307 -2.181193 0.156179 8 1 0 -0.791039 -1.328615 1.322670 9 1 0 -1.279141 -2.146612 -0.156615 10 1 0 -1.547484 0.021031 -1.322255 11 1 0 -2.498328 0.034041 0.158097 12 1 0 1.545983 -0.021774 1.322897 13 1 0 2.498622 -0.034138 -0.156412 14 1 0 1.279167 2.146495 0.157132 15 1 0 0.792107 1.328475 -1.322458 16 1 0 -0.755421 1.351147 1.322156 17 1 0 -1.219064 2.180869 -0.158518 18 1 0 0.754687 -1.349159 -1.323005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2776891 4.2775412 2.4348802 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.8313379779 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952163 -0.000074 0.000001 0.305590 Ang= -35.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=65942971. 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) = -235.897104391 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054710 -0.000116278 -0.001756645 2 6 0.001067176 -0.001513293 0.000909794 3 6 0.000466345 0.000939893 -0.001691963 4 6 0.001060619 0.000071288 0.001704539 5 6 -0.001049907 0.001539070 -0.000913988 6 6 -0.000523207 -0.000930648 0.001742369 7 1 -0.001077622 -0.000003385 0.000056710 8 1 -0.000180618 0.000261211 -0.000299799 9 1 -0.000425233 0.000640692 0.000799142 10 1 0.000193272 -0.000084861 0.000394635 11 1 0.000393766 0.001010937 0.000057157 12 1 -0.000185815 0.000103587 -0.000370135 13 1 -0.000399917 -0.001007974 -0.000061541 14 1 0.000422006 -0.000639583 -0.000798586 15 1 0.000180844 -0.000269066 0.000300666 16 1 -0.000007106 0.000206695 -0.000383866 17 1 0.001084821 -0.000006143 -0.000046220 18 1 0.000035285 -0.000202144 0.000357732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756645 RMS 0.000784537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101553 RMS 0.000308451 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.65D-03 DEPred=-5.78D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8892D-01 Trust test= 9.77D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.00740 0.00827 0.02068 0.02069 Eigenvalues --- 0.03744 0.03997 0.03999 0.04629 0.04956 Eigenvalues --- 0.04956 0.04996 0.05640 0.05640 0.06041 Eigenvalues --- 0.06279 0.08197 0.08199 0.08309 0.08313 Eigenvalues --- 0.08314 0.08320 0.08370 0.08372 0.12167 Eigenvalues --- 0.12196 0.12197 0.16231 0.16232 0.21877 Eigenvalues --- 0.29268 0.29337 0.29342 0.29698 0.30837 Eigenvalues --- 0.30842 0.31076 0.31381 0.31385 0.31385 Eigenvalues --- 0.31386 0.31392 0.31464 0.31466 0.31468 Eigenvalues --- 0.31471 0.31474 0.31622 RFO step: Lambda=-9.39410403D-05 EMin= 7.39658813D-03 Quartic linear search produced a step of 0.02320. Iteration 1 RMS(Cart)= 0.00535431 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90271 0.00018 0.00092 0.00012 0.00104 2.90375 R2 2.90294 0.00011 0.00093 -0.00014 0.00079 2.90373 R3 2.07969 -0.00044 -0.00093 -0.00096 -0.00189 2.07779 R4 2.07576 -0.00108 -0.00099 -0.00302 -0.00401 2.07175 R5 2.90277 0.00013 0.00092 0.00000 0.00091 2.90369 R6 2.07970 -0.00043 -0.00093 -0.00094 -0.00187 2.07783 R7 2.07582 -0.00110 -0.00099 -0.00309 -0.00408 2.07174 R8 2.90305 0.00007 0.00091 -0.00020 0.00071 2.90377 R9 2.07572 -0.00107 -0.00098 -0.00300 -0.00398 2.07173 R10 2.07961 -0.00041 -0.00093 -0.00086 -0.00179 2.07782 R11 2.90271 0.00017 0.00092 0.00011 0.00103 2.90374 R12 2.07964 -0.00042 -0.00093 -0.00091 -0.00184 2.07780 R13 2.07574 -0.00108 -0.00099 -0.00302 -0.00400 2.07174 R14 2.90276 0.00015 0.00092 0.00002 0.00094 2.90369 R15 2.07582 -0.00110 -0.00099 -0.00308 -0.00407 2.07175 R16 2.07971 -0.00043 -0.00093 -0.00095 -0.00188 2.07783 R17 2.07966 -0.00043 -0.00093 -0.00092 -0.00185 2.07781 R18 2.07576 -0.00108 -0.00099 -0.00302 -0.00401 2.07175 A1 1.95152 -0.00013 0.00020 -0.00463 -0.00447 1.94705 A2 1.90279 0.00013 -0.00015 0.00257 0.00243 1.90522 A3 1.92434 -0.00006 0.00028 -0.00091 -0.00064 1.92370 A4 1.90273 0.00014 -0.00016 0.00256 0.00242 1.90515 A5 1.92466 -0.00010 0.00028 -0.00131 -0.00103 1.92363 A6 1.85503 0.00003 -0.00049 0.00217 0.00168 1.85671 A7 1.95147 -0.00011 0.00018 -0.00455 -0.00442 1.94705 A8 1.90270 0.00012 -0.00015 0.00265 0.00251 1.90521 A9 1.92458 -0.00008 0.00029 -0.00120 -0.00092 1.92366 A10 1.90252 0.00014 -0.00016 0.00273 0.00259 1.90511 A11 1.92484 -0.00010 0.00029 -0.00135 -0.00106 1.92378 A12 1.85495 0.00004 -0.00049 0.00219 0.00170 1.85665 A13 1.95108 -0.00014 0.00022 -0.00454 -0.00436 1.94672 A14 1.92448 -0.00006 0.00027 -0.00099 -0.00072 1.92376 A15 1.90286 0.00013 -0.00016 0.00253 0.00238 1.90524 A16 1.92482 -0.00009 0.00028 -0.00128 -0.00100 1.92383 A17 1.90258 0.00015 -0.00016 0.00274 0.00259 1.90517 A18 1.85529 0.00002 -0.00049 0.00199 0.00150 1.85678 A19 1.95114 -0.00012 0.00021 -0.00443 -0.00426 1.94688 A20 1.90253 0.00015 -0.00016 0.00270 0.00255 1.90508 A21 1.92485 -0.00010 0.00028 -0.00138 -0.00110 1.92376 A22 1.90290 0.00012 -0.00016 0.00250 0.00235 1.90524 A23 1.92447 -0.00006 0.00028 -0.00099 -0.00071 1.92375 A24 1.85521 0.00003 -0.00049 0.00205 0.00156 1.85676 A25 1.95160 -0.00012 0.00018 -0.00463 -0.00449 1.94711 A26 1.92464 -0.00008 0.00029 -0.00122 -0.00093 1.92371 A27 1.90256 0.00013 -0.00015 0.00273 0.00259 1.90515 A28 1.92471 -0.00009 0.00029 -0.00132 -0.00103 1.92368 A29 1.90263 0.00013 -0.00015 0.00268 0.00254 1.90518 A30 1.85491 0.00004 -0.00049 0.00222 0.00173 1.85664 A31 1.95154 -0.00015 0.00021 -0.00478 -0.00462 1.94693 A32 1.90277 0.00014 -0.00016 0.00261 0.00246 1.90523 A33 1.92459 -0.00008 0.00028 -0.00117 -0.00089 1.92370 A34 1.90287 0.00014 -0.00016 0.00253 0.00239 1.90526 A35 1.92422 -0.00006 0.00027 -0.00086 -0.00058 1.92364 A36 1.85508 0.00003 -0.00049 0.00213 0.00164 1.85672 D1 -0.93828 -0.00038 0.00058 -0.01354 -0.01295 -0.95123 D2 1.16650 -0.00019 0.00040 -0.01125 -0.01085 1.15565 D3 -3.08651 -0.00012 -0.00011 -0.00775 -0.00786 -3.09436 D4 1.16685 -0.00020 0.00041 -0.01156 -0.01114 1.15571 D5 -3.01156 -0.00002 0.00023 -0.00927 -0.00905 -3.02061 D6 -0.98138 0.00006 -0.00028 -0.00577 -0.00605 -0.98743 D7 -3.08614 -0.00012 -0.00011 -0.00796 -0.00806 -3.09420 D8 -0.98137 0.00007 -0.00029 -0.00567 -0.00597 -0.98733 D9 1.04881 0.00014 -0.00080 -0.00217 -0.00297 1.04584 D10 0.93756 0.00037 -0.00055 0.01382 0.01325 0.95081 D11 -1.16775 0.00020 -0.00038 0.01195 0.01157 -1.15618 D12 3.08506 0.00013 0.00014 0.00853 0.00866 3.09371 D13 -1.16761 0.00019 -0.00038 0.01183 0.01144 -1.15616 D14 3.01028 0.00002 -0.00021 0.00996 0.00976 3.02003 D15 0.97990 -0.00005 0.00030 0.00654 0.00685 0.98674 D16 3.08524 0.00013 0.00013 0.00846 0.00859 3.09383 D17 0.97994 -0.00004 0.00030 0.00659 0.00690 0.98684 D18 -1.05044 -0.00011 0.00082 0.00317 0.00399 -1.04645 D19 0.93910 0.00037 -0.00059 0.01303 0.01243 0.95153 D20 3.08697 0.00011 0.00011 0.00750 0.00760 3.09456 D21 -1.16560 0.00018 -0.00042 0.01081 0.01039 -1.15522 D22 -1.16578 0.00019 -0.00041 0.01079 0.01038 -1.15540 D23 0.98209 -0.00006 0.00029 0.00526 0.00555 0.98764 D24 3.01270 0.00000 -0.00024 0.00857 0.00834 3.02104 D25 3.08718 0.00012 0.00010 0.00732 0.00742 3.09460 D26 -1.04814 -0.00013 0.00080 0.00178 0.00259 -1.04555 D27 0.98248 -0.00007 0.00028 0.00509 0.00537 0.98785 D28 -0.93923 -0.00036 0.00058 -0.01294 -0.01235 -0.95158 D29 1.16569 -0.00018 0.00040 -0.01084 -0.01043 1.15526 D30 -3.08695 -0.00012 -0.00012 -0.00758 -0.00769 -3.09463 D31 -3.08690 -0.00012 -0.00012 -0.00757 -0.00768 -3.09458 D32 -0.98197 0.00005 -0.00029 -0.00546 -0.00576 -0.98773 D33 1.04857 0.00012 -0.00081 -0.00220 -0.00302 1.04556 D34 1.16564 -0.00019 0.00041 -0.01084 -0.01043 1.15520 D35 -3.01263 -0.00001 0.00023 -0.00874 -0.00851 -3.02114 D36 -0.98208 0.00005 -0.00029 -0.00547 -0.00577 -0.98785 D37 0.93875 0.00038 -0.00059 0.01331 0.01270 0.95145 D38 3.08695 0.00012 0.00010 0.00749 0.00759 3.09453 D39 -1.16615 0.00020 -0.00041 0.01107 0.01066 -1.15550 D40 -1.16596 0.00019 -0.00041 0.01108 0.01067 -1.15529 D41 0.98224 -0.00007 0.00028 0.00527 0.00555 0.98779 D42 3.01232 0.00001 -0.00023 0.00885 0.00862 3.02094 D43 3.08669 0.00012 0.00011 0.00772 0.00782 3.09451 D44 -1.04830 -0.00014 0.00080 0.00190 0.00270 -1.04560 D45 0.98178 -0.00006 0.00029 0.00548 0.00578 0.98756 D46 -0.93791 -0.00037 0.00057 -0.01367 -0.01308 -0.95099 D47 1.16733 -0.00020 0.00040 -0.01176 -0.01135 1.15598 D48 -3.08562 -0.00012 -0.00012 -0.00820 -0.00831 -3.09393 D49 -3.08607 -0.00012 -0.00012 -0.00791 -0.00802 -3.09409 D50 -0.98083 0.00005 -0.00029 -0.00600 -0.00629 -0.98712 D51 1.04941 0.00013 -0.00081 -0.00244 -0.00325 1.04616 D52 1.16695 -0.00019 0.00039 -0.01140 -0.01101 1.15594 D53 -3.01099 -0.00001 0.00022 -0.00949 -0.00928 -3.02027 D54 -0.98076 0.00006 -0.00030 -0.00593 -0.00624 -0.98700 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.015844 0.001800 NO RMS Displacement 0.005368 0.001200 NO Predicted change in Energy=-4.950603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.204515 -2.188254 -0.006196 2 6 0 -3.667932 -2.185852 -0.012422 3 6 0 -3.105536 -0.755924 -0.005346 4 6 0 -3.666382 0.065061 1.166232 5 6 0 -5.202961 0.062897 1.172368 6 6 0 -5.765659 -1.366914 1.164965 7 1 0 -2.010352 -0.779647 0.038412 8 1 0 -3.302609 -2.721616 0.875545 9 1 0 -3.291720 -2.736772 -0.882404 10 1 0 -5.569908 -1.763766 -0.952368 11 1 0 -5.581650 -3.216749 0.037338 12 1 0 -3.301085 -0.360067 2.112159 13 1 0 -3.289031 1.093491 1.123245 14 1 0 -5.579188 0.613636 2.042461 15 1 0 -5.568088 0.598982 0.284516 16 1 0 -5.504531 -1.862460 2.111120 17 1 0 -6.860815 -1.342831 1.120496 18 1 0 -3.367512 -0.260381 -0.951276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536598 0.000000 3 C 2.541119 1.536565 0.000000 4 C 2.969490 2.540834 1.536607 0.000000 5 C 2.541003 2.969328 2.540998 1.536593 0.000000 6 C 1.536587 2.541134 2.969713 2.541165 1.536568 7 H 3.491253 2.174297 1.096315 2.174384 3.491202 8 H 2.163143 1.099541 2.163043 2.825315 3.384221 9 H 2.174258 1.096320 2.174317 3.491068 3.963972 10 H 1.099520 2.163139 2.825903 3.384744 2.825925 11 H 1.096324 2.174291 3.491221 3.963954 3.491099 12 H 3.384190 2.825228 2.163046 1.099524 2.163154 13 H 3.964161 3.491045 2.174334 1.096316 2.174320 14 H 3.491126 3.963909 3.491155 2.174290 1.096322 15 H 2.825843 3.384386 2.825590 2.163096 1.099540 16 H 2.163140 2.826148 3.385118 2.826118 2.163145 17 H 2.174283 3.491231 3.964102 3.491226 2.174222 18 H 2.825677 2.163131 1.099535 2.163117 2.825464 6 7 8 9 10 6 C 0.000000 7 H 3.964384 0.000000 8 H 2.825880 2.478299 0.000000 9 H 3.491218 2.513990 1.758048 0.000000 10 H 2.163079 3.823686 3.065842 2.478260 0.000000 11 H 2.174234 4.323614 2.478260 2.513977 1.758072 12 H 2.825781 2.478400 2.665733 3.823117 4.063158 13 H 3.491278 2.514067 3.823165 4.323604 4.204104 14 H 2.174246 4.323660 4.203381 5.001257 3.823758 15 H 2.163093 3.823438 4.063015 4.203666 2.666921 16 H 1.099528 4.204508 2.667069 3.823890 3.065775 17 H 1.096323 5.001508 3.823857 4.323554 2.477982 18 H 3.384376 1.758125 3.065806 2.478507 2.666593 11 12 13 14 15 11 H 0.000000 12 H 4.203152 0.000000 13 H 5.001346 1.758103 0.000000 14 H 4.323467 2.478448 2.513968 0.000000 15 H 3.823753 3.065837 2.478328 1.758041 0.000000 16 H 2.478027 2.666900 3.823870 2.478172 3.065814 17 H 2.514172 3.823729 4.323577 2.514031 2.478033 18 H 3.823595 3.065776 2.478461 3.823333 2.666125 16 17 18 16 H 0.000000 17 H 1.758083 0.000000 18 H 4.063468 4.203226 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -0.922868 -1.140467 -0.228346 2 6 0 0.526288 -1.369318 0.228502 3 6 0 1.449153 -0.228983 -0.228650 4 6 0 0.922896 1.140372 0.228607 5 6 0 -0.526172 1.369379 -0.228421 6 6 0 -1.449227 0.229026 0.228312 7 1 0 2.465770 -0.389705 0.148925 8 1 0 0.552415 -1.436762 1.325662 9 1 0 0.895354 -2.330088 -0.149159 10 1 0 -0.968608 -1.197061 -1.325455 11 1 0 -1.570183 -1.940420 0.149788 12 1 0 0.968416 1.196312 1.325763 13 1 0 1.570292 1.940511 -0.148971 14 1 0 -0.895324 2.330053 0.149409 15 1 0 -0.552050 1.437126 -1.325567 16 1 0 -1.521294 0.240434 1.325416 17 1 0 -2.465583 0.389696 -0.150014 18 1 0 1.520377 -0.240155 -1.325819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2829384 4.2822374 2.4417153 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.0028356192 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899525 -0.000007 0.000004 -0.436869 Ang= -51.81 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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. SCF Done: E(RB3LYP) = -235.897146229 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055060 -0.000119921 0.000097872 2 6 -0.000018046 0.000016047 -0.000142784 3 6 0.000058768 -0.000047800 0.000120918 4 6 -0.000052452 0.000099460 -0.000107618 5 6 0.000018982 -0.000010902 0.000147149 6 6 -0.000079692 0.000055540 -0.000114457 7 1 0.000322771 0.000014573 -0.000023328 8 1 -0.000080363 0.000115808 0.000120470 9 1 0.000131059 -0.000187881 -0.000231877 10 1 0.000091823 0.000173068 0.000018256 11 1 -0.000127184 -0.000294546 -0.000032910 12 1 -0.000089328 -0.000163741 -0.000016411 13 1 0.000126386 0.000297486 0.000028009 14 1 -0.000129155 0.000190423 0.000230058 15 1 0.000078837 -0.000119034 -0.000122215 16 1 0.000197443 0.000013995 -0.000027852 17 1 -0.000320660 -0.000018526 0.000029459 18 1 -0.000184250 -0.000014049 0.000027260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322771 RMS 0.000135120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323620 RMS 0.000092275 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.18D-05 DEPred=-4.95D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 8.4853D-01 2.0063D-01 Trust test= 8.45D-01 RLast= 6.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00680 0.00745 0.00746 0.02075 0.02077 Eigenvalues --- 0.03773 0.04039 0.04040 0.04857 0.04955 Eigenvalues --- 0.04956 0.05001 0.05652 0.05652 0.06236 Eigenvalues --- 0.06557 0.08165 0.08167 0.08266 0.08269 Eigenvalues --- 0.08270 0.08274 0.08313 0.08315 0.12134 Eigenvalues --- 0.12164 0.12164 0.16153 0.16159 0.21875 Eigenvalues --- 0.29219 0.29331 0.29338 0.30168 0.30837 Eigenvalues --- 0.30842 0.31290 0.31381 0.31385 0.31386 Eigenvalues --- 0.31386 0.31393 0.31464 0.31466 0.31468 Eigenvalues --- 0.31471 0.31474 0.35309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.10145627D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94832 0.05168 Iteration 1 RMS(Cart)= 0.00173573 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90375 0.00011 -0.00005 0.00045 0.00039 2.90414 R2 2.90373 0.00016 -0.00004 0.00058 0.00054 2.90427 R3 2.07779 0.00002 0.00010 -0.00016 -0.00006 2.07773 R4 2.07175 0.00032 0.00021 0.00047 0.00068 2.07243 R5 2.90369 0.00014 -0.00005 0.00054 0.00050 2.90418 R6 2.07783 0.00001 0.00010 -0.00018 -0.00008 2.07775 R7 2.07174 0.00032 0.00021 0.00048 0.00069 2.07243 R8 2.90377 0.00015 -0.00004 0.00054 0.00051 2.90427 R9 2.07173 0.00032 0.00021 0.00048 0.00069 2.07242 R10 2.07782 0.00001 0.00009 -0.00017 -0.00008 2.07774 R11 2.90374 0.00011 -0.00005 0.00045 0.00040 2.90414 R12 2.07780 0.00002 0.00010 -0.00016 -0.00006 2.07774 R13 2.07174 0.00032 0.00021 0.00048 0.00069 2.07243 R14 2.90369 0.00015 -0.00005 0.00054 0.00049 2.90419 R15 2.07175 0.00032 0.00021 0.00048 0.00069 2.07244 R16 2.07783 0.00001 0.00010 -0.00018 -0.00008 2.07775 R17 2.07781 0.00002 0.00010 -0.00017 -0.00007 2.07774 R18 2.07175 0.00032 0.00021 0.00047 0.00068 2.07243 A1 1.94705 0.00002 0.00023 -0.00070 -0.00046 1.94658 A2 1.90522 -0.00005 -0.00013 -0.00076 -0.00089 1.90433 A3 1.92370 0.00001 0.00003 0.00068 0.00071 1.92441 A4 1.90515 -0.00005 -0.00013 -0.00070 -0.00082 1.90433 A5 1.92363 0.00002 0.00005 0.00063 0.00068 1.92432 A6 1.85671 0.00004 -0.00009 0.00090 0.00081 1.85752 A7 1.94705 0.00001 0.00023 -0.00078 -0.00055 1.94650 A8 1.90521 -0.00005 -0.00013 -0.00068 -0.00081 1.90440 A9 1.92366 0.00002 0.00005 0.00058 0.00063 1.92429 A10 1.90511 -0.00005 -0.00013 -0.00059 -0.00072 1.90439 A11 1.92378 0.00003 0.00005 0.00062 0.00067 1.92445 A12 1.85665 0.00004 -0.00009 0.00091 0.00082 1.85747 A13 1.94672 0.00004 0.00023 -0.00046 -0.00023 1.94648 A14 1.92376 0.00000 0.00004 0.00057 0.00060 1.92436 A15 1.90524 -0.00005 -0.00012 -0.00079 -0.00091 1.90432 A16 1.92383 0.00001 0.00005 0.00060 0.00065 1.92447 A17 1.90517 -0.00005 -0.00013 -0.00071 -0.00084 1.90432 A18 1.85678 0.00005 -0.00008 0.00082 0.00075 1.85753 A19 1.94688 0.00003 0.00022 -0.00058 -0.00036 1.94652 A20 1.90508 -0.00005 -0.00013 -0.00065 -0.00078 1.90430 A21 1.92376 0.00002 0.00006 0.00056 0.00062 1.92438 A22 1.90524 -0.00005 -0.00012 -0.00079 -0.00091 1.90433 A23 1.92375 0.00001 0.00004 0.00064 0.00068 1.92443 A24 1.85676 0.00004 -0.00008 0.00085 0.00077 1.85753 A25 1.94711 0.00001 0.00023 -0.00082 -0.00059 1.94652 A26 1.92371 0.00001 0.00005 0.00056 0.00061 1.92431 A27 1.90515 -0.00004 -0.00013 -0.00063 -0.00077 1.90438 A28 1.92368 0.00003 0.00005 0.00067 0.00072 1.92440 A29 1.90518 -0.00005 -0.00013 -0.00063 -0.00076 1.90441 A30 1.85664 0.00004 -0.00009 0.00092 0.00083 1.85747 A31 1.94693 0.00004 0.00024 -0.00060 -0.00036 1.94657 A32 1.90523 -0.00006 -0.00013 -0.00075 -0.00088 1.90435 A33 1.92370 0.00002 0.00005 0.00067 0.00071 1.92442 A34 1.90526 -0.00005 -0.00012 -0.00080 -0.00092 1.90433 A35 1.92364 0.00000 0.00003 0.00064 0.00067 1.92431 A36 1.85672 0.00005 -0.00008 0.00088 0.00080 1.85752 D1 -0.95123 0.00008 0.00067 -0.00188 -0.00121 -0.95244 D2 1.15565 -0.00001 0.00056 -0.00357 -0.00301 1.15264 D3 -3.09436 0.00003 0.00041 -0.00254 -0.00213 -3.09650 D4 1.15571 -0.00001 0.00058 -0.00371 -0.00313 1.15258 D5 -3.02061 -0.00009 0.00047 -0.00539 -0.00493 -3.02553 D6 -0.98743 -0.00006 0.00031 -0.00436 -0.00405 -0.99148 D7 -3.09420 0.00003 0.00042 -0.00268 -0.00227 -3.09647 D8 -0.98733 -0.00006 0.00031 -0.00437 -0.00406 -0.99139 D9 1.04584 -0.00003 0.00015 -0.00334 -0.00319 1.04266 D10 0.95081 -0.00006 -0.00068 0.00222 0.00153 0.95234 D11 -1.15618 0.00002 -0.00060 0.00410 0.00350 -1.15268 D12 3.09371 -0.00002 -0.00045 0.00309 0.00264 3.09636 D13 -1.15616 0.00002 -0.00059 0.00408 0.00349 -1.15267 D14 3.02003 0.00010 -0.00050 0.00596 0.00546 3.02549 D15 0.98674 0.00006 -0.00035 0.00495 0.00460 0.99134 D16 3.09383 -0.00001 -0.00044 0.00304 0.00260 3.09643 D17 0.98684 0.00006 -0.00036 0.00493 0.00457 0.99141 D18 -1.04645 0.00003 -0.00021 0.00392 0.00371 -1.04274 D19 0.95153 -0.00007 -0.00064 0.00169 0.00104 0.95257 D20 3.09456 -0.00002 -0.00039 0.00253 0.00214 3.09670 D21 -1.15522 0.00000 -0.00054 0.00339 0.00285 -1.15236 D22 -1.15540 0.00001 -0.00054 0.00342 0.00289 -1.15251 D23 0.98764 0.00006 -0.00029 0.00427 0.00398 0.99162 D24 3.02104 0.00009 -0.00043 0.00513 0.00470 3.02574 D25 3.09460 -0.00002 -0.00038 0.00232 0.00194 3.09654 D26 -1.04555 0.00003 -0.00013 0.00317 0.00303 -1.04252 D27 0.98785 0.00005 -0.00028 0.00402 0.00375 0.99160 D28 -0.95158 0.00006 0.00064 -0.00170 -0.00106 -0.95264 D29 1.15526 -0.00002 0.00054 -0.00348 -0.00295 1.15232 D30 -3.09463 0.00002 0.00040 -0.00252 -0.00212 -3.09676 D31 -3.09458 0.00002 0.00040 -0.00253 -0.00213 -3.09671 D32 -0.98773 -0.00006 0.00030 -0.00431 -0.00401 -0.99175 D33 1.04556 -0.00003 0.00016 -0.00334 -0.00319 1.04237 D34 1.15520 -0.00001 0.00054 -0.00345 -0.00291 1.15229 D35 -3.02114 -0.00009 0.00044 -0.00523 -0.00479 -3.02593 D36 -0.98785 -0.00006 0.00030 -0.00427 -0.00397 -0.99182 D37 0.95145 -0.00008 -0.00066 0.00173 0.00107 0.95253 D38 3.09453 -0.00002 -0.00039 0.00241 0.00202 3.09655 D39 -1.15550 0.00001 -0.00055 0.00347 0.00292 -1.15258 D40 -1.15529 0.00000 -0.00055 0.00343 0.00288 -1.15241 D41 0.98779 0.00006 -0.00029 0.00411 0.00383 0.99161 D42 3.02094 0.00009 -0.00045 0.00517 0.00472 3.02566 D43 3.09451 -0.00003 -0.00040 0.00250 0.00210 3.09661 D44 -1.04560 0.00003 -0.00014 0.00318 0.00304 -1.04255 D45 0.98756 0.00006 -0.00030 0.00424 0.00394 0.99150 D46 -0.95099 0.00007 0.00068 -0.00205 -0.00137 -0.95236 D47 1.15598 -0.00001 0.00059 -0.00390 -0.00332 1.15266 D48 -3.09393 0.00002 0.00043 -0.00294 -0.00251 -3.09644 D49 -3.09409 0.00002 0.00041 -0.00266 -0.00225 -3.09634 D50 -0.98712 -0.00006 0.00033 -0.00452 -0.00419 -0.99131 D51 1.04616 -0.00003 0.00017 -0.00355 -0.00338 1.04277 D52 1.15594 -0.00001 0.00057 -0.00378 -0.00321 1.15273 D53 -3.02027 -0.00009 0.00048 -0.00564 -0.00516 -3.02543 D54 -0.98700 -0.00006 0.00032 -0.00467 -0.00435 -0.99135 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006429 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-4.019518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.204604 -2.188088 -0.006599 2 6 0 -3.667810 -2.186172 -0.012142 3 6 0 -3.105663 -0.755863 -0.005543 4 6 0 -3.666386 0.065000 1.166532 5 6 0 -5.203178 0.063181 1.172042 6 6 0 -5.765445 -1.367084 1.165316 7 1 0 -2.010028 -0.778673 0.036529 8 1 0 -3.303903 -2.720127 0.877441 9 1 0 -3.290610 -2.738511 -0.881256 10 1 0 -5.568505 -1.760884 -0.952084 11 1 0 -5.582946 -3.216604 0.034972 12 1 0 -3.302527 -0.362457 2.111923 13 1 0 -3.287956 1.093490 1.125195 14 1 0 -5.580389 0.615438 2.041205 15 1 0 -5.567014 0.597263 0.282508 16 1 0 -5.501128 -1.862217 2.110757 17 1 0 -6.861068 -1.344128 1.122951 18 1 0 -3.370310 -0.260730 -0.950898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536805 0.000000 3 C 2.541028 1.536827 0.000000 4 C 2.969639 2.541073 1.536875 0.000000 5 C 2.541143 2.969720 2.541084 1.536803 0.000000 6 C 1.536871 2.541138 2.969670 2.541046 1.536830 7 H 3.491937 2.175238 1.096679 2.175365 3.492036 8 H 2.162697 1.099497 2.162706 2.823456 3.382431 9 H 2.175170 1.096685 2.175310 3.492036 3.965277 10 H 1.099486 2.162638 2.823402 3.382373 2.823578 11 H 1.096684 2.175260 3.491965 3.965168 3.492011 12 H 3.382153 2.823299 2.162681 1.099490 2.162642 13 H 3.965255 3.491992 2.175294 1.096681 2.175271 14 H 3.492058 3.965250 3.491979 2.175188 1.096686 15 H 2.823668 3.382500 2.823504 2.162681 1.099496 16 H 2.162710 2.823597 3.382455 2.823475 2.162665 17 H 2.175321 3.492044 3.965177 3.491925 2.175208 18 H 2.823304 2.162659 1.099495 2.162700 2.823331 6 7 8 9 10 6 C 0.000000 7 H 3.965292 0.000000 8 H 2.823612 2.480018 0.000000 9 H 3.492002 2.514594 1.758843 0.000000 10 H 2.162695 3.821629 3.065246 2.479834 0.000000 11 H 2.175250 4.325419 2.479975 2.514528 1.758866 12 H 2.823349 2.480131 2.661307 3.821635 4.059359 13 H 3.491988 2.514615 3.821690 4.325515 4.202790 14 H 2.175275 4.325477 4.202705 5.003283 3.821888 15 H 2.162726 3.821761 4.059642 4.202826 2.661781 16 H 1.099490 4.202888 2.661743 3.821835 3.065258 17 H 1.096683 5.003263 3.821920 4.325427 2.479955 18 H 3.382167 1.758875 3.065268 2.480040 2.661302 11 12 13 14 15 11 H 0.000000 12 H 4.202403 0.000000 13 H 5.003247 1.758871 0.000000 14 H 4.325451 2.479907 2.514529 0.000000 15 H 3.821925 3.065245 2.480014 1.758842 0.000000 16 H 2.479908 2.661415 3.821736 2.479898 3.065270 17 H 2.514649 3.821644 4.325404 2.514603 2.479904 18 H 3.821634 3.065260 2.480092 3.821623 2.661382 16 17 18 16 H 0.000000 17 H 1.758867 0.000000 18 H 4.059419 4.202380 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 0.743260 -1.264877 -0.228802 2 6 0 1.467071 0.011212 0.228870 3 6 0 0.723841 1.276077 -0.228913 4 6 0 -0.743219 1.264874 0.228902 5 6 0 -1.467079 -0.011160 -0.228839 6 6 0 -0.723868 -1.276098 0.228781 7 1 0 1.232202 2.172182 0.146947 8 1 0 1.536632 0.011798 1.326164 9 1 0 2.497243 0.018963 -0.147167 10 1 0 0.778553 -1.324851 -1.326084 11 1 0 1.265081 -2.153112 0.147308 12 1 0 -0.778302 1.324671 1.326205 13 1 0 -1.265104 2.153167 -0.146971 14 1 0 -2.497225 -0.018965 0.147272 15 1 0 -1.536721 -0.011616 -1.326127 16 1 0 -0.758258 -1.336668 1.326063 17 1 0 -1.232168 -2.172112 -0.147387 18 1 0 0.758030 1.336372 -1.326221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2824151 4.2821274 2.4419108 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9904545374 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.822060 -0.000004 -0.000008 -0.569400 Ang= -69.42 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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. SCF Done: E(RB3LYP) = -235.897157188 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004015 -0.000011326 0.000102201 2 6 -0.000030850 0.000033521 -0.000063011 3 6 0.000009904 -0.000034900 0.000084048 4 6 0.000005091 0.000003568 -0.000101289 5 6 0.000030173 -0.000033182 0.000065459 6 6 -0.000017736 0.000038899 -0.000086153 7 1 0.000062146 0.000015712 -0.000012130 8 1 -0.000004510 0.000008981 0.000065799 9 1 0.000038618 -0.000040081 -0.000034377 10 1 -0.000005385 0.000054225 -0.000041651 11 1 -0.000029137 -0.000053671 -0.000021617 12 1 0.000005969 -0.000050614 0.000041183 13 1 0.000028887 0.000055086 0.000018200 14 1 -0.000036860 0.000041908 0.000033277 15 1 0.000004089 -0.000009952 -0.000066797 16 1 0.000049570 -0.000022842 0.000039622 17 1 -0.000061073 -0.000017608 0.000016062 18 1 -0.000044883 0.000022278 -0.000038826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102201 RMS 0.000043650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061098 RMS 0.000021822 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-05 DEPred=-4.02D-06 R= 2.73D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.4885D-02 Trust test= 2.73D+00 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00525 0.00746 0.00746 0.02076 0.02084 Eigenvalues --- 0.03775 0.04039 0.04039 0.04839 0.04960 Eigenvalues --- 0.04961 0.05004 0.05658 0.05659 0.06230 Eigenvalues --- 0.06454 0.08155 0.08164 0.08263 0.08263 Eigenvalues --- 0.08269 0.08278 0.08313 0.08315 0.12141 Eigenvalues --- 0.12160 0.12161 0.16146 0.16192 0.21876 Eigenvalues --- 0.29215 0.29331 0.29339 0.30537 0.30841 Eigenvalues --- 0.30903 0.31380 0.31384 0.31385 0.31386 Eigenvalues --- 0.31392 0.31413 0.31464 0.31466 0.31468 Eigenvalues --- 0.31471 0.31475 0.34449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.42867963D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32757 -0.31382 -0.01375 Iteration 1 RMS(Cart)= 0.00082175 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90414 0.00004 0.00014 0.00005 0.00019 2.90433 R2 2.90427 -0.00001 0.00019 -0.00021 -0.00002 2.90424 R3 2.07773 0.00006 -0.00005 0.00024 0.00020 2.07792 R4 2.07243 0.00006 0.00017 0.00000 0.00017 2.07260 R5 2.90418 0.00002 0.00018 -0.00006 0.00011 2.90429 R6 2.07775 0.00005 -0.00005 0.00020 0.00015 2.07790 R7 2.07243 0.00006 0.00017 0.00000 0.00017 2.07260 R8 2.90427 -0.00002 0.00018 -0.00021 -0.00004 2.90424 R9 2.07242 0.00006 0.00017 0.00000 0.00017 2.07260 R10 2.07774 0.00005 -0.00005 0.00023 0.00018 2.07793 R11 2.90414 0.00003 0.00014 0.00005 0.00019 2.90433 R12 2.07774 0.00006 -0.00005 0.00024 0.00019 2.07793 R13 2.07243 0.00006 0.00017 0.00000 0.00017 2.07260 R14 2.90419 0.00002 0.00017 -0.00007 0.00011 2.90430 R15 2.07244 0.00006 0.00017 0.00000 0.00017 2.07261 R16 2.07775 0.00005 -0.00005 0.00020 0.00015 2.07789 R17 2.07774 0.00006 -0.00005 0.00024 0.00019 2.07792 R18 2.07243 0.00006 0.00017 0.00000 0.00017 2.07260 A1 1.94658 0.00000 -0.00021 -0.00010 -0.00032 1.94627 A2 1.90433 -0.00001 -0.00026 0.00008 -0.00018 1.90415 A3 1.92441 0.00000 0.00022 0.00002 0.00025 1.92466 A4 1.90433 -0.00001 -0.00024 0.00002 -0.00021 1.90412 A5 1.92432 0.00001 0.00021 0.00012 0.00033 1.92464 A6 1.85752 0.00000 0.00029 -0.00014 0.00015 1.85767 A7 1.94650 0.00001 -0.00024 0.00006 -0.00018 1.94632 A8 1.90440 -0.00001 -0.00023 -0.00007 -0.00030 1.90410 A9 1.92429 0.00001 0.00019 0.00022 0.00041 1.92469 A10 1.90439 -0.00001 -0.00020 -0.00013 -0.00033 1.90405 A11 1.92445 -0.00001 0.00021 -0.00001 0.00019 1.92464 A12 1.85747 0.00001 0.00029 -0.00008 0.00022 1.85769 A13 1.94648 0.00000 -0.00014 -0.00017 -0.00030 1.94618 A14 1.92436 0.00002 0.00019 0.00019 0.00038 1.92474 A15 1.90432 -0.00001 -0.00027 0.00009 -0.00018 1.90415 A16 1.92447 0.00000 0.00020 -0.00003 0.00017 1.92464 A17 1.90432 0.00000 -0.00024 0.00003 -0.00021 1.90411 A18 1.85753 0.00000 0.00026 -0.00012 0.00015 1.85768 A19 1.94652 0.00000 -0.00018 -0.00009 -0.00026 1.94626 A20 1.90430 -0.00001 -0.00022 0.00003 -0.00019 1.90411 A21 1.92438 0.00000 0.00019 0.00009 0.00028 1.92466 A22 1.90433 -0.00001 -0.00027 0.00008 -0.00018 1.90415 A23 1.92443 0.00000 0.00021 0.00002 0.00023 1.92466 A24 1.85753 0.00000 0.00027 -0.00014 0.00013 1.85766 A25 1.94652 0.00001 -0.00025 0.00006 -0.00020 1.94632 A26 1.92431 0.00001 0.00019 0.00020 0.00039 1.92470 A27 1.90438 -0.00001 -0.00022 -0.00006 -0.00028 1.90410 A28 1.92440 0.00000 0.00022 0.00001 0.00023 1.92463 A29 1.90441 -0.00001 -0.00022 -0.00014 -0.00036 1.90406 A30 1.85747 0.00001 0.00029 -0.00008 0.00022 1.85769 A31 1.94657 0.00000 -0.00018 -0.00019 -0.00037 1.94619 A32 1.90435 -0.00001 -0.00026 0.00003 -0.00023 1.90412 A33 1.92442 0.00000 0.00022 0.00000 0.00022 1.92463 A34 1.90433 -0.00001 -0.00027 0.00008 -0.00018 1.90415 A35 1.92431 0.00002 0.00021 0.00021 0.00042 1.92473 A36 1.85752 0.00000 0.00028 -0.00012 0.00016 1.85768 D1 -0.95244 0.00001 -0.00058 -0.00027 -0.00085 -0.95329 D2 1.15264 -0.00001 -0.00113 -0.00044 -0.00158 1.15106 D3 -3.09650 0.00000 -0.00081 -0.00045 -0.00126 -3.09775 D4 1.15258 -0.00001 -0.00118 -0.00026 -0.00144 1.15114 D5 -3.02553 -0.00002 -0.00174 -0.00043 -0.00216 -3.02770 D6 -0.99148 -0.00001 -0.00141 -0.00043 -0.00184 -0.99333 D7 -3.09647 0.00000 -0.00085 -0.00037 -0.00122 -3.09769 D8 -0.99139 -0.00002 -0.00141 -0.00054 -0.00195 -0.99335 D9 1.04266 -0.00001 -0.00108 -0.00055 -0.00163 1.04103 D10 0.95234 -0.00001 0.00068 0.00017 0.00086 0.95320 D11 -1.15268 0.00000 0.00131 0.00017 0.00148 -1.15120 D12 3.09636 0.00000 0.00098 0.00030 0.00129 3.09764 D13 -1.15267 0.00000 0.00130 0.00012 0.00142 -1.15125 D14 3.02549 0.00002 0.00192 0.00012 0.00204 3.02754 D15 0.99134 0.00002 0.00160 0.00025 0.00185 0.99320 D16 3.09643 0.00000 0.00097 0.00021 0.00118 3.09761 D17 0.99141 0.00001 0.00159 0.00021 0.00180 0.99321 D18 -1.04274 0.00001 0.00127 0.00034 0.00161 -1.04113 D19 0.95257 -0.00001 0.00051 0.00018 0.00070 0.95327 D20 3.09670 0.00000 0.00080 0.00017 0.00097 3.09767 D21 -1.15236 0.00000 0.00108 0.00019 0.00127 -1.15110 D22 -1.15251 0.00001 0.00109 0.00031 0.00140 -1.15111 D23 0.99162 0.00001 0.00138 0.00030 0.00168 0.99330 D24 3.02574 0.00002 0.00165 0.00032 0.00197 3.02771 D25 3.09654 0.00001 0.00074 0.00049 0.00123 3.09777 D26 -1.04252 0.00001 0.00103 0.00047 0.00150 -1.04101 D27 0.99160 0.00002 0.00130 0.00050 0.00180 0.99340 D28 -0.95264 0.00001 -0.00052 -0.00009 -0.00060 -0.95325 D29 1.15232 0.00000 -0.00111 -0.00002 -0.00112 1.15119 D30 -3.09676 0.00001 -0.00080 -0.00011 -0.00091 -3.09767 D31 -3.09671 0.00000 -0.00080 -0.00019 -0.00100 -3.09770 D32 -0.99175 -0.00001 -0.00139 -0.00012 -0.00152 -0.99326 D33 1.04237 -0.00001 -0.00109 -0.00022 -0.00131 1.04106 D34 1.15229 0.00000 -0.00110 -0.00006 -0.00115 1.15114 D35 -3.02593 -0.00001 -0.00169 0.00001 -0.00167 -3.02761 D36 -0.99182 -0.00001 -0.00138 -0.00008 -0.00146 -0.99328 D37 0.95253 -0.00001 0.00053 0.00025 0.00077 0.95330 D38 3.09655 0.00000 0.00077 0.00044 0.00121 3.09776 D39 -1.15258 0.00001 0.00110 0.00043 0.00153 -1.15105 D40 -1.15241 0.00000 0.00109 0.00021 0.00130 -1.15111 D41 0.99161 0.00001 0.00133 0.00040 0.00173 0.99334 D42 3.02566 0.00002 0.00167 0.00039 0.00205 3.02772 D43 3.09661 0.00000 0.00080 0.00032 0.00111 3.09772 D44 -1.04255 0.00001 0.00103 0.00051 0.00155 -1.04101 D45 0.99150 0.00002 0.00137 0.00050 0.00187 0.99337 D46 -0.95236 0.00001 -0.00063 -0.00024 -0.00087 -0.95324 D47 1.15266 -0.00001 -0.00124 -0.00028 -0.00152 1.15114 D48 -3.09644 0.00000 -0.00094 -0.00025 -0.00119 -3.09763 D49 -3.09634 -0.00001 -0.00085 -0.00055 -0.00140 -3.09773 D50 -0.99131 -0.00002 -0.00146 -0.00058 -0.00204 -0.99335 D51 1.04277 -0.00001 -0.00115 -0.00056 -0.00171 1.04106 D52 1.15273 -0.00001 -0.00120 -0.00038 -0.00159 1.15114 D53 -3.02543 -0.00002 -0.00182 -0.00041 -0.00223 -3.02766 D54 -0.99135 -0.00001 -0.00151 -0.00039 -0.00190 -0.99325 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-4.302495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.204762 -2.187844 -0.006765 2 6 0 -3.667867 -2.186159 -0.011918 3 6 0 -3.105746 -0.755774 -0.005688 4 6 0 -3.666281 0.064813 1.166646 5 6 0 -5.203175 0.063146 1.171794 6 6 0 -5.765317 -1.367232 1.165544 7 1 0 -2.009983 -0.778133 0.035674 8 1 0 -3.304548 -2.719293 0.878494 9 1 0 -3.290075 -2.739181 -0.880454 10 1 0 -5.568206 -1.759499 -0.952031 11 1 0 -5.583557 -3.216327 0.033821 12 1 0 -3.302845 -0.363573 2.111897 13 1 0 -3.287469 1.093291 1.126102 14 1 0 -5.580967 0.616154 2.040340 15 1 0 -5.566484 0.596300 0.281391 16 1 0 -5.499716 -1.862335 2.110757 17 1 0 -6.861077 -1.344848 1.124132 18 1 0 -3.371397 -0.260670 -0.950887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536905 0.000000 3 C 2.541002 1.536886 0.000000 4 C 2.969559 2.540844 1.536856 0.000000 5 C 2.540858 2.969464 2.540925 1.536904 0.000000 6 C 1.536858 2.540935 2.969677 2.541005 1.536888 7 H 3.492234 2.175633 1.096771 2.175540 3.492133 8 H 2.162622 1.099575 2.162569 2.822256 3.381239 9 H 2.175623 1.096775 2.175568 3.492066 3.965439 10 H 1.099590 2.162669 2.822540 3.381452 2.822395 11 H 1.096773 2.175593 3.492195 3.965491 3.492079 12 H 3.381417 2.822348 2.162599 1.099591 2.162669 13 H 3.965507 3.492074 2.175549 1.096772 2.175595 14 H 3.492072 3.965434 3.492153 2.175625 1.096775 15 H 2.822292 3.381251 2.822366 2.162621 1.099575 16 H 2.162603 2.822460 3.381554 2.822540 2.162653 17 H 2.175534 3.492135 3.965604 3.492231 2.175629 18 H 2.822515 2.162652 1.099591 2.162601 2.822418 6 7 8 9 10 6 C 0.000000 7 H 3.965624 0.000000 8 H 2.822384 2.480796 0.000000 9 H 3.492159 2.514684 1.759120 0.000000 10 H 2.162603 3.820940 3.065317 2.480883 0.000000 11 H 2.175542 4.326109 2.480805 2.514683 1.759116 12 H 2.822531 2.480737 2.659080 3.820712 4.058093 13 H 3.492200 2.514604 3.820655 4.325981 4.202238 14 H 2.175562 4.326043 4.202045 5.003748 3.820755 15 H 2.162573 3.820752 4.057838 4.202066 2.659158 16 H 1.099590 4.202345 2.659250 3.820827 3.065279 17 H 1.096772 5.003901 3.820777 4.326036 2.480707 18 H 3.381511 1.759124 3.065278 2.480844 2.659409 11 12 13 14 15 11 H 0.000000 12 H 4.202172 0.000000 13 H 5.003789 1.759114 0.000000 14 H 4.325972 2.480892 2.514682 0.000000 15 H 3.820695 3.065318 2.480816 1.759120 0.000000 16 H 2.480722 2.659423 3.820904 2.480820 3.065278 17 H 2.514611 3.820942 4.326107 2.514687 2.480775 18 H 3.820891 3.065279 2.480754 3.820793 2.659195 16 17 18 16 H 0.000000 17 H 1.759126 0.000000 18 H 4.058169 4.202264 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.050835 -1.023645 -0.229069 2 6 0 0.361131 -1.421807 0.229076 3 6 0 1.411988 -0.398184 -0.229088 4 6 0 1.050835 1.023636 0.229085 5 6 0 -0.361122 1.421811 -0.229072 6 6 0 -1.411993 0.398189 0.229067 7 1 0 2.403939 -0.677888 0.146018 8 1 0 0.377968 -1.487935 1.326532 9 1 0 0.614856 -2.420749 -0.145964 10 1 0 -1.099828 -1.071341 -1.326531 11 1 0 -1.789048 -1.742822 0.146079 12 1 0 1.099808 1.071294 1.326550 13 1 0 1.789056 1.742828 -0.146020 14 1 0 -0.614854 2.420746 0.145982 15 1 0 -0.377944 1.487957 -1.326526 16 1 0 -1.477802 0.416725 1.326530 17 1 0 -2.403927 0.677886 -0.146092 18 1 0 1.477749 -0.416701 -1.326555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2826953 4.2821895 2.4422979 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9928027523 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.787011 0.000006 0.000004 0.616939 Ang= 76.19 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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. SCF Done: E(RB3LYP) = -235.897165022 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055222 -0.000023743 -0.000011866 2 6 -0.000007176 0.000021771 -0.000015456 3 6 -0.000006529 -0.000008889 0.000010048 4 6 -0.000054893 0.000023479 0.000013322 5 6 0.000006607 -0.000022485 0.000015846 6 6 0.000006252 0.000009624 -0.000011653 7 1 -0.000005468 -0.000003278 -0.000007108 8 1 -0.000000656 -0.000006410 0.000002594 9 1 -0.000004393 -0.000003951 0.000010088 10 1 0.000004915 -0.000001622 -0.000000548 11 1 0.000002006 0.000004286 -0.000008303 12 1 -0.000004948 0.000001979 0.000000286 13 1 -0.000002207 -0.000004079 0.000007410 14 1 0.000004616 0.000004326 -0.000010310 15 1 0.000000707 0.000006417 -0.000002788 16 1 -0.000002662 0.000002908 -0.000002015 17 1 0.000005620 0.000002791 0.000008148 18 1 0.000002988 -0.000003126 0.000002305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055222 RMS 0.000013875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042524 RMS 0.000008033 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.83D-06 DEPred=-4.30D-07 R= 1.82D+01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3511D-02 Trust test= 1.82D+01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00470 0.00746 0.00747 0.02076 0.02095 Eigenvalues --- 0.03777 0.04039 0.04039 0.04801 0.04959 Eigenvalues --- 0.04966 0.05005 0.05661 0.05661 0.06227 Eigenvalues --- 0.06514 0.08150 0.08163 0.08260 0.08260 Eigenvalues --- 0.08267 0.08302 0.08312 0.08451 0.12157 Eigenvalues --- 0.12158 0.12184 0.16140 0.16331 0.21876 Eigenvalues --- 0.29212 0.29332 0.29338 0.30507 0.30811 Eigenvalues --- 0.30850 0.31377 0.31384 0.31385 0.31386 Eigenvalues --- 0.31392 0.31464 0.31466 0.31468 0.31471 Eigenvalues --- 0.31474 0.32749 0.35273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.47361702D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83312 0.24153 -0.07059 -0.00406 Iteration 1 RMS(Cart)= 0.00008534 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90433 -0.00004 0.00000 -0.00011 -0.00011 2.90422 R2 2.90424 0.00002 0.00005 0.00001 0.00006 2.90430 R3 2.07792 0.00000 -0.00005 0.00005 0.00000 2.07792 R4 2.07260 0.00000 0.00001 -0.00002 -0.00001 2.07259 R5 2.90429 -0.00001 0.00002 -0.00005 -0.00003 2.90426 R6 2.07790 0.00000 -0.00004 0.00005 0.00001 2.07791 R7 2.07260 -0.00001 0.00001 -0.00002 -0.00001 2.07259 R8 2.90424 0.00002 0.00005 0.00001 0.00006 2.90430 R9 2.07260 -0.00001 0.00001 -0.00002 -0.00001 2.07259 R10 2.07793 0.00000 -0.00004 0.00004 0.00000 2.07792 R11 2.90433 -0.00004 0.00000 -0.00011 -0.00011 2.90422 R12 2.07793 0.00000 -0.00004 0.00004 0.00000 2.07793 R13 2.07260 0.00000 0.00001 -0.00001 -0.00001 2.07259 R14 2.90430 -0.00001 0.00002 -0.00006 -0.00003 2.90426 R15 2.07261 -0.00001 0.00001 -0.00002 -0.00001 2.07259 R16 2.07789 0.00000 -0.00004 0.00005 0.00002 2.07791 R17 2.07792 0.00000 -0.00004 0.00004 0.00000 2.07792 R18 2.07260 -0.00001 0.00001 -0.00002 -0.00001 2.07259 A1 1.94627 0.00000 0.00000 -0.00003 -0.00003 1.94624 A2 1.90415 0.00000 -0.00003 0.00001 -0.00002 1.90413 A3 1.92466 0.00000 0.00001 0.00004 0.00005 1.92470 A4 1.90412 0.00000 -0.00002 -0.00001 -0.00002 1.90409 A5 1.92464 0.00000 -0.00001 0.00005 0.00004 1.92468 A6 1.85767 0.00000 0.00004 -0.00006 -0.00002 1.85765 A7 1.94632 -0.00001 -0.00003 -0.00003 -0.00006 1.94626 A8 1.90410 0.00000 0.00000 -0.00003 -0.00003 1.90407 A9 1.92469 -0.00001 -0.00003 -0.00001 -0.00003 1.92466 A10 1.90405 0.00000 0.00001 0.00004 0.00005 1.90410 A11 1.92464 0.00001 0.00001 0.00008 0.00009 1.92474 A12 1.85769 0.00000 0.00003 -0.00005 -0.00002 1.85767 A13 1.94618 0.00001 0.00002 0.00003 0.00004 1.94622 A14 1.92474 -0.00001 -0.00002 -0.00002 -0.00005 1.92469 A15 1.90415 0.00000 -0.00003 -0.00002 -0.00005 1.90410 A16 1.92464 0.00001 0.00002 0.00007 0.00009 1.92473 A17 1.90411 0.00000 -0.00002 0.00001 0.00000 1.90411 A18 1.85768 0.00000 0.00004 -0.00007 -0.00003 1.85765 A19 1.94626 0.00000 0.00000 -0.00002 -0.00002 1.94624 A20 1.90411 0.00000 -0.00002 0.00000 -0.00002 1.90409 A21 1.92466 0.00000 0.00000 0.00004 0.00003 1.92469 A22 1.90415 0.00000 -0.00003 0.00001 -0.00002 1.90413 A23 1.92466 0.00000 0.00001 0.00003 0.00004 1.92470 A24 1.85766 0.00000 0.00004 -0.00006 -0.00001 1.85765 A25 1.94632 -0.00001 -0.00003 -0.00003 -0.00006 1.94626 A26 1.92470 -0.00001 -0.00002 -0.00001 -0.00004 1.92466 A27 1.90410 0.00000 0.00000 -0.00003 -0.00003 1.90407 A28 1.92463 0.00001 0.00001 0.00009 0.00010 1.92473 A29 1.90406 0.00000 0.00001 0.00003 0.00005 1.90410 A30 1.85769 0.00000 0.00003 -0.00005 -0.00002 1.85767 A31 1.94619 0.00001 0.00002 0.00002 0.00003 1.94623 A32 1.90412 0.00000 -0.00002 0.00001 -0.00001 1.90411 A33 1.92463 0.00001 0.00001 0.00008 0.00009 1.92473 A34 1.90415 0.00000 -0.00003 -0.00002 -0.00005 1.90410 A35 1.92473 -0.00001 -0.00002 -0.00002 -0.00004 1.92469 A36 1.85768 0.00000 0.00004 -0.00007 -0.00003 1.85765 D1 -0.95329 0.00001 0.00000 -0.00002 -0.00002 -0.95331 D2 1.15106 0.00001 -0.00001 -0.00002 -0.00002 1.15104 D3 -3.09775 0.00000 0.00002 -0.00010 -0.00008 -3.09783 D4 1.15114 0.00000 -0.00004 -0.00004 -0.00008 1.15106 D5 -3.02770 0.00000 -0.00004 -0.00004 -0.00008 -3.02778 D6 -0.99333 0.00000 -0.00002 -0.00012 -0.00014 -0.99346 D7 -3.09769 0.00000 0.00000 -0.00009 -0.00009 -3.09778 D8 -0.99335 0.00000 0.00000 -0.00008 -0.00009 -0.99343 D9 1.04103 0.00000 0.00002 -0.00016 -0.00014 1.04088 D10 0.95320 0.00000 0.00003 0.00006 0.00009 0.95329 D11 -1.15120 0.00000 0.00006 0.00007 0.00014 -1.15106 D12 3.09764 0.00000 0.00002 0.00011 0.00013 3.09777 D13 -1.15125 0.00000 0.00007 0.00008 0.00015 -1.15110 D14 3.02754 0.00000 0.00011 0.00009 0.00019 3.02773 D15 0.99320 0.00000 0.00006 0.00012 0.00019 0.99338 D16 3.09761 0.00001 0.00003 0.00013 0.00016 3.09777 D17 0.99321 0.00000 0.00007 0.00014 0.00020 0.99342 D18 -1.04113 0.00000 0.00002 0.00017 0.00020 -1.04093 D19 0.95327 0.00000 0.00001 0.00003 0.00004 0.95331 D20 3.09767 0.00001 0.00003 0.00012 0.00015 3.09782 D21 -1.15110 0.00000 0.00004 0.00001 0.00005 -1.15104 D22 -1.15111 0.00000 0.00002 0.00006 0.00008 -1.15102 D23 0.99330 0.00001 0.00004 0.00015 0.00019 0.99349 D24 3.02771 0.00000 0.00006 0.00004 0.00010 3.02781 D25 3.09777 0.00000 -0.00003 0.00005 0.00002 3.09779 D26 -1.04101 0.00000 -0.00001 0.00015 0.00013 -1.04088 D27 0.99340 -0.00001 0.00000 0.00003 0.00004 0.99343 D28 -0.95325 0.00000 -0.00003 -0.00003 -0.00006 -0.95330 D29 1.15119 0.00000 -0.00007 -0.00003 -0.00011 1.15108 D30 -3.09767 -0.00001 -0.00004 -0.00008 -0.00012 -3.09779 D31 -3.09770 0.00000 -0.00002 -0.00007 -0.00009 -3.09779 D32 -0.99326 0.00000 -0.00007 -0.00007 -0.00014 -0.99341 D33 1.04106 0.00000 -0.00003 -0.00012 -0.00015 1.04091 D34 1.15114 0.00000 -0.00007 -0.00003 -0.00010 1.15104 D35 -3.02761 0.00000 -0.00011 -0.00004 -0.00015 -3.02776 D36 -0.99328 0.00000 -0.00008 -0.00009 -0.00016 -0.99344 D37 0.95330 -0.00001 0.00000 0.00001 0.00001 0.95332 D38 3.09776 0.00000 -0.00002 0.00009 0.00007 3.09783 D39 -1.15105 -0.00001 0.00001 0.00001 0.00001 -1.15103 D40 -1.15111 0.00000 0.00004 0.00002 0.00006 -1.15105 D41 0.99334 0.00000 0.00002 0.00011 0.00012 0.99347 D42 3.02772 0.00000 0.00004 0.00002 0.00007 3.02779 D43 3.09772 0.00000 0.00000 0.00007 0.00007 3.09779 D44 -1.04101 0.00000 -0.00002 0.00015 0.00013 -1.04088 D45 0.99337 0.00000 0.00001 0.00007 0.00007 0.99344 D46 -0.95324 0.00000 -0.00001 -0.00005 -0.00006 -0.95330 D47 1.15114 0.00000 -0.00004 -0.00004 -0.00008 1.15106 D48 -3.09763 -0.00001 -0.00002 -0.00016 -0.00018 -3.09781 D49 -3.09773 0.00000 0.00003 -0.00008 -0.00004 -3.09778 D50 -0.99335 0.00001 0.00000 -0.00007 -0.00006 -0.99342 D51 1.04106 0.00000 0.00002 -0.00018 -0.00016 1.04090 D52 1.15114 0.00000 -0.00002 -0.00009 -0.00011 1.15103 D53 -3.02766 0.00000 -0.00005 -0.00008 -0.00013 -3.02779 D54 -0.99325 -0.00001 -0.00003 -0.00019 -0.00022 -0.99347 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.871421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0968 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5369 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0968 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5369 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0968 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0996 -DE/DX = 0.0 ! ! R17 R(6,16) 1.0996 -DE/DX = 0.0 ! ! R18 R(6,17) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5129 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0998 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.2747 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.0978 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.274 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.4365 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5158 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.097 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2769 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0942 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2739 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.4377 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5079 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2793 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.0997 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.274 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.0977 -DE/DX = 0.0 ! ! A18 A(7,3,18) 106.4372 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5124 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.0976 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.2746 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.0998 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.275 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.4363 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5159 -DE/DX = 0.0 ! ! A26 A(4,5,14) 110.2771 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.097 -DE/DX = 0.0 ! ! A28 A(6,5,14) 110.2733 -DE/DX = 0.0 ! ! A29 A(6,5,15) 109.0944 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.4377 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.5087 -DE/DX = 0.0 ! ! A32 A(1,6,16) 109.0979 -DE/DX = 0.0 ! ! A33 A(1,6,17) 110.2734 -DE/DX = 0.0 ! ! A34 A(5,6,16) 109.0997 -DE/DX = 0.0 ! ! A35 A(5,6,17) 110.2788 -DE/DX = 0.0 ! ! A36 A(16,6,17) 106.4375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.6193 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 65.9509 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -177.4882 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 65.9554 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -173.4743 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -56.9134 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -177.4847 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -56.9145 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 59.6464 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6141 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -65.959 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 177.4819 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -65.9618 -DE/DX = 0.0 ! ! D14 D(10,1,6,16) 173.4651 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 56.906 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 177.48 -DE/DX = 0.0 ! ! D17 D(11,1,6,16) 56.9069 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -59.6523 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.6184 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 177.4837 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -65.9531 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -65.9535 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 56.9118 -DE/DX = 0.0 ! ! D24 D(8,2,3,18) 173.475 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 177.489 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -59.6458 -DE/DX = 0.0 ! ! D27 D(9,2,3,18) 56.9175 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.617 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 65.9584 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.4833 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -177.4853 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -56.9099 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 59.6484 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) 65.9556 -DE/DX = 0.0 ! ! D35 D(18,3,4,12) -173.469 -DE/DX = 0.0 ! ! D36 D(18,3,4,13) -56.9107 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.6202 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 177.4886 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -65.9503 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -65.9539 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 56.9145 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) 173.4755 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 177.4863 -DE/DX = 0.0 ! ! D44 D(13,4,5,14) -59.6453 -DE/DX = 0.0 ! ! D45 D(13,4,5,15) 56.9158 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6164 -DE/DX = 0.0 ! ! D47 D(4,5,6,16) 65.9557 -DE/DX = 0.0 ! ! D48 D(4,5,6,17) -177.481 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -177.487 -DE/DX = 0.0 ! ! D50 D(14,5,6,16) -56.9149 -DE/DX = 0.0 ! ! D51 D(14,5,6,17) 59.6484 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 65.9557 -DE/DX = 0.0 ! ! D53 D(15,5,6,16) -173.4723 -DE/DX = 0.0 ! ! D54 D(15,5,6,17) -56.909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.204762 -2.187844 -0.006765 2 6 0 -3.667867 -2.186159 -0.011918 3 6 0 -3.105746 -0.755774 -0.005688 4 6 0 -3.666281 0.064813 1.166646 5 6 0 -5.203175 0.063146 1.171794 6 6 0 -5.765317 -1.367232 1.165544 7 1 0 -2.009983 -0.778133 0.035674 8 1 0 -3.304548 -2.719293 0.878494 9 1 0 -3.290075 -2.739181 -0.880454 10 1 0 -5.568206 -1.759499 -0.952031 11 1 0 -5.583557 -3.216327 0.033821 12 1 0 -3.302845 -0.363573 2.111897 13 1 0 -3.287469 1.093291 1.126102 14 1 0 -5.580967 0.616154 2.040340 15 1 0 -5.566484 0.596300 0.281391 16 1 0 -5.499716 -1.862335 2.110757 17 1 0 -6.861077 -1.344848 1.124132 18 1 0 -3.371397 -0.260670 -0.950887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536905 0.000000 3 C 2.541002 1.536886 0.000000 4 C 2.969559 2.540844 1.536856 0.000000 5 C 2.540858 2.969464 2.540925 1.536904 0.000000 6 C 1.536858 2.540935 2.969677 2.541005 1.536888 7 H 3.492234 2.175633 1.096771 2.175540 3.492133 8 H 2.162622 1.099575 2.162569 2.822256 3.381239 9 H 2.175623 1.096775 2.175568 3.492066 3.965439 10 H 1.099590 2.162669 2.822540 3.381452 2.822395 11 H 1.096773 2.175593 3.492195 3.965491 3.492079 12 H 3.381417 2.822348 2.162599 1.099591 2.162669 13 H 3.965507 3.492074 2.175549 1.096772 2.175595 14 H 3.492072 3.965434 3.492153 2.175625 1.096775 15 H 2.822292 3.381251 2.822366 2.162621 1.099575 16 H 2.162603 2.822460 3.381554 2.822540 2.162653 17 H 2.175534 3.492135 3.965604 3.492231 2.175629 18 H 2.822515 2.162652 1.099591 2.162601 2.822418 6 7 8 9 10 6 C 0.000000 7 H 3.965624 0.000000 8 H 2.822384 2.480796 0.000000 9 H 3.492159 2.514684 1.759120 0.000000 10 H 2.162603 3.820940 3.065317 2.480883 0.000000 11 H 2.175542 4.326109 2.480805 2.514683 1.759116 12 H 2.822531 2.480737 2.659080 3.820712 4.058093 13 H 3.492200 2.514604 3.820655 4.325981 4.202238 14 H 2.175562 4.326043 4.202045 5.003748 3.820755 15 H 2.162573 3.820752 4.057838 4.202066 2.659158 16 H 1.099590 4.202345 2.659250 3.820827 3.065279 17 H 1.096772 5.003901 3.820777 4.326036 2.480707 18 H 3.381511 1.759124 3.065278 2.480844 2.659409 11 12 13 14 15 11 H 0.000000 12 H 4.202172 0.000000 13 H 5.003789 1.759114 0.000000 14 H 4.325972 2.480892 2.514682 0.000000 15 H 3.820695 3.065318 2.480816 1.759120 0.000000 16 H 2.480722 2.659423 3.820904 2.480820 3.065278 17 H 2.514611 3.820942 4.326107 2.514687 2.480775 18 H 3.820891 3.065279 2.480754 3.820793 2.659195 16 17 18 16 H 0.000000 17 H 1.759126 0.000000 18 H 4.058169 4.202264 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.050835 -1.023645 -0.229069 2 6 0 0.361131 -1.421807 0.229076 3 6 0 1.411988 -0.398184 -0.229088 4 6 0 1.050835 1.023636 0.229085 5 6 0 -0.361122 1.421811 -0.229072 6 6 0 -1.411993 0.398189 0.229067 7 1 0 2.403939 -0.677888 0.146018 8 1 0 0.377968 -1.487935 1.326532 9 1 0 0.614856 -2.420749 -0.145964 10 1 0 -1.099828 -1.071341 -1.326531 11 1 0 -1.789048 -1.742822 0.146079 12 1 0 1.099808 1.071294 1.326550 13 1 0 1.789056 1.742828 -0.146020 14 1 0 -0.614854 2.420746 0.145982 15 1 0 -0.377944 1.487957 -1.326526 16 1 0 -1.477802 0.416725 1.326530 17 1 0 -2.403927 0.677886 -0.146092 18 1 0 1.477749 -0.416701 -1.326555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2826953 4.2821895 2.4422979 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -10.17381 -10.17372 -10.17371 -10.17351 -10.17351 Alpha occ. eigenvalues -- -10.17339 -0.81986 -0.73173 -0.73171 -0.59920 Alpha occ. eigenvalues -- -0.59920 -0.54253 -0.47068 -0.43451 -0.42749 Alpha occ. eigenvalues -- -0.42747 -0.37042 -0.37040 -0.36397 -0.33412 Alpha occ. eigenvalues -- -0.33411 -0.30890 -0.29202 -0.29201 Alpha virt. eigenvalues -- 0.08774 0.11360 0.13611 0.13613 0.16498 Alpha virt. eigenvalues -- 0.17371 0.17372 0.17440 0.18690 0.18692 Alpha virt. eigenvalues -- 0.18817 0.18817 0.24005 0.24006 0.25336 Alpha virt. eigenvalues -- 0.27897 0.27897 0.29228 0.51455 0.52031 Alpha virt. eigenvalues -- 0.53956 0.53957 0.54318 0.57356 0.57357 Alpha virt. eigenvalues -- 0.64085 0.64087 0.67089 0.71897 0.71898 Alpha virt. eigenvalues -- 0.72532 0.74298 0.80273 0.80274 0.84431 Alpha virt. eigenvalues -- 0.84432 0.84925 0.87496 0.88981 0.88985 Alpha virt. eigenvalues -- 0.90936 0.90937 0.94334 0.94929 0.94930 Alpha virt. eigenvalues -- 0.98218 1.00861 1.13976 1.13978 1.27855 Alpha virt. eigenvalues -- 1.27857 1.36084 1.36093 1.44903 1.53038 Alpha virt. eigenvalues -- 1.60532 1.60533 1.61521 1.61868 1.70575 Alpha virt. eigenvalues -- 1.70580 1.78047 1.85832 1.85834 1.85916 Alpha virt. eigenvalues -- 1.85919 1.89883 1.93935 1.93939 1.95393 Alpha virt. eigenvalues -- 2.11503 2.12088 2.12092 2.13437 2.13439 Alpha virt. eigenvalues -- 2.15013 2.16001 2.16002 2.23512 2.27932 Alpha virt. eigenvalues -- 2.27933 2.31292 2.34989 2.34990 2.35954 Alpha virt. eigenvalues -- 2.37004 2.37010 2.45485 2.47300 2.47301 Alpha virt. eigenvalues -- 2.51095 2.55249 2.60669 2.60669 2.63358 Alpha virt. eigenvalues -- 2.63360 2.75231 2.75233 2.81543 2.81672 Alpha virt. eigenvalues -- 2.81675 2.86722 2.88991 2.88993 2.90139 Alpha virt. eigenvalues -- 2.91210 2.94607 2.94608 3.19527 3.29502 Alpha virt. eigenvalues -- 3.29504 3.30530 3.33733 3.33735 3.46856 Alpha virt. eigenvalues -- 3.46858 3.47528 3.52808 3.52809 3.60273 Alpha virt. eigenvalues -- 4.28194 4.43318 4.43321 4.72037 4.73922 Alpha virt. eigenvalues -- 4.73923 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17381 -10.17372 -10.17371 -10.17351 -10.17351 1 1 C 1S 0.40581 0.50053 -0.27967 -0.48417 -0.30723 2 2S 0.02010 0.02524 -0.01410 -0.02492 -0.01582 3 2PX -0.00008 0.00002 -0.00011 -0.00003 -0.00013 4 2PY -0.00007 0.00010 0.00004 -0.00013 0.00003 5 2PZ -0.00003 -0.00004 0.00002 0.00009 0.00006 6 3S -0.00387 -0.00776 0.00434 0.01413 0.00897 7 3PX 0.00040 0.00043 0.00158 0.00285 0.00003 8 3PY 0.00039 -0.00113 -0.00124 0.00116 0.00256 9 3PZ -0.00009 0.00008 -0.00005 0.00054 0.00034 10 4XX -0.00386 -0.00457 0.00249 0.00403 0.00264 11 4YY -0.00387 -0.00452 0.00259 0.00410 0.00252 12 4ZZ -0.00375 -0.00435 0.00243 0.00401 0.00255 13 4XY 0.00014 0.00016 -0.00009 0.00000 0.00000 14 4XZ -0.00007 -0.00007 -0.00001 0.00002 0.00008 15 4YZ -0.00007 -0.00002 0.00007 0.00008 -0.00002 16 2 C 1S 0.40549 0.49223 0.29436 0.50842 -0.26500 17 2S 0.02008 0.02482 0.01484 0.02617 -0.01364 18 2PX 0.00003 0.00004 -0.00011 0.00003 0.00014 19 2PY -0.00010 0.00009 0.00002 0.00013 -0.00003 20 2PZ 0.00003 0.00004 0.00002 0.00010 -0.00005 21 3S -0.00387 -0.00763 -0.00457 -0.01483 0.00774 22 3PX -0.00014 -0.00101 0.00196 0.00170 0.00147 23 3PY 0.00054 -0.00074 0.00021 -0.00265 0.00198 24 3PZ 0.00009 -0.00008 -0.00005 0.00056 -0.00029 25 4XX -0.00397 -0.00460 -0.00272 -0.00426 0.00226 26 4YY -0.00376 -0.00434 -0.00262 -0.00428 0.00219 27 4ZZ -0.00375 -0.00428 -0.00256 -0.00421 0.00220 28 4XY -0.00007 -0.00005 -0.00009 -0.00003 -0.00006 29 4XZ -0.00003 -0.00005 0.00005 0.00002 0.00008 30 4YZ 0.00010 0.00005 0.00005 0.00008 -0.00002 31 3 C 1S 0.40447 -0.00831 0.57303 -0.02423 0.57328 32 2S 0.02003 -0.00042 0.02889 -0.00125 0.02951 33 2PX 0.00010 0.00003 -0.00009 -0.00003 -0.00013 34 2PY -0.00003 0.00012 0.00003 -0.00014 0.00003 35 2PZ -0.00003 0.00000 -0.00004 0.00000 -0.00011 36 3S -0.00384 0.00013 -0.00888 0.00071 -0.01672 37 3PX -0.00054 -0.00062 0.00051 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-0.00541 28 4XY 0.00813 29 4XZ 0.00481 30 4YZ 0.00384 31 3 C 1S 1.99223 32 2S 0.68393 33 2PX 0.70195 34 2PY 0.68986 35 2PZ 0.70289 36 3S 0.58579 37 3PX 0.27584 38 3PY 0.23863 39 3PZ 0.30043 40 4XX -0.00510 41 4YY -0.00436 42 4ZZ -0.00541 43 4XY 0.00825 44 4XZ 0.00385 45 4YZ 0.00480 46 4 C 1S 1.99223 47 2S 0.68393 48 2PX 0.69608 49 2PY 0.69573 50 2PZ 0.70289 51 3S 0.58579 52 3PX 0.25782 53 3PY 0.25666 54 3PZ 0.30043 55 4XX -0.00574 56 4YY -0.00571 57 4ZZ -0.00541 58 4XY 0.01024 59 4XZ 0.00431 60 4YZ 0.00434 61 5 C 1S 1.99223 62 2S 0.68394 63 2PX 0.68965 64 2PY 0.70214 65 2PZ 0.70290 66 3S 0.58579 67 3PX 0.23806 68 3PY 0.27642 69 3PZ 0.30042 70 4XX -0.00429 71 4YY -0.00505 72 4ZZ -0.00541 73 4XY 0.00813 74 4XZ 0.00481 75 4YZ 0.00384 76 6 C 1S 1.99223 77 2S 0.68393 78 2PX 0.70195 79 2PY 0.68985 80 2PZ 0.70289 81 3S 0.58579 82 3PX 0.27584 83 3PY 0.23863 84 3PZ 0.30043 85 4XX -0.00510 86 4YY -0.00436 87 4ZZ -0.00541 88 4XY 0.00825 89 4XZ 0.00386 90 4YZ 0.00480 91 7 H 1S 0.53628 92 2S 0.36587 93 3PX 0.00641 94 3PY 0.00255 95 3PZ 0.00291 96 8 H 1S 0.53470 97 2S 0.36589 98 3PX 0.00224 99 3PY 0.00238 100 3PZ 0.00718 101 9 H 1S 0.53628 102 2S 0.36588 103 3PX 0.00249 104 3PY 0.00647 105 3PZ 0.00291 106 10 H 1S 0.53470 107 2S 0.36590 108 3PX 0.00231 109 3PY 0.00231 110 3PZ 0.00718 111 11 H 1S 0.53628 112 2S 0.36588 113 3PX 0.00454 114 3PY 0.00442 115 3PZ 0.00291 116 12 H 1S 0.53470 117 2S 0.36590 118 3PX 0.00231 119 3PY 0.00231 120 3PZ 0.00718 121 13 H 1S 0.53628 122 2S 0.36588 123 3PX 0.00454 124 3PY 0.00442 125 3PZ 0.00291 126 14 H 1S 0.53628 127 2S 0.36588 128 3PX 0.00249 129 3PY 0.00647 130 3PZ 0.00291 131 15 H 1S 0.53470 132 2S 0.36589 133 3PX 0.00224 134 3PY 0.00238 135 3PZ 0.00718 136 16 H 1S 0.53470 137 2S 0.36590 138 3PX 0.00238 139 3PY 0.00224 140 3PZ 0.00718 141 17 H 1S 0.53628 142 2S 0.36587 143 3PX 0.00641 144 3PY 0.00255 145 3PZ 0.00291 146 18 H 1S 0.53470 147 2S 0.36590 148 3PX 0.00238 149 3PY 0.00224 150 3PZ 0.00718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901245 0.383169 -0.043128 -0.014283 -0.043142 0.383168 2 C 0.383169 4.901234 0.383159 -0.043142 -0.014288 -0.043122 3 C -0.043128 0.383159 4.901246 0.383168 -0.043122 -0.014284 4 C -0.014283 -0.043142 0.383168 4.901245 0.383169 -0.043128 5 C -0.043142 -0.014288 -0.043122 0.383169 4.901234 0.383159 6 C 0.383168 -0.043122 -0.014284 -0.043128 0.383159 4.901247 7 H 0.004756 -0.032602 0.375860 -0.032610 0.004757 0.000204 8 H -0.041173 0.380133 -0.041177 -0.005345 -0.000891 -0.005343 9 H -0.032605 0.375854 -0.032611 0.004758 0.000204 0.004756 10 H 0.380136 -0.041170 -0.005342 -0.000890 -0.005344 -0.041173 11 H 0.375858 -0.032605 0.004756 0.000204 0.004758 -0.032611 12 H -0.000890 -0.005345 -0.041174 0.380135 -0.041170 -0.005342 13 H 0.000204 0.004758 -0.032611 0.375858 -0.032605 0.004756 14 H 0.004758 0.000204 0.004756 -0.032605 0.375854 -0.032611 15 H -0.005344 -0.000891 -0.005343 -0.041173 0.380133 -0.041176 16 H -0.041173 -0.005344 -0.000890 -0.005343 -0.041170 0.380134 17 H -0.032610 0.004757 0.000204 0.004756 -0.032602 0.375860 18 H -0.005343 -0.041170 0.380133 -0.041173 -0.005345 -0.000890 7 8 9 10 11 12 1 C 0.004756 -0.041173 -0.032605 0.380136 0.375858 -0.000890 2 C -0.032602 0.380133 0.375854 -0.041170 -0.032605 -0.005345 3 C 0.375860 -0.041177 -0.032611 -0.005342 0.004756 -0.041174 4 C -0.032610 -0.005345 0.004758 -0.000890 0.000204 0.380135 5 C 0.004757 -0.000891 0.000204 -0.005344 0.004758 -0.041170 6 C 0.000204 -0.005343 0.004756 -0.041173 -0.032611 -0.005342 7 H 0.647369 -0.004886 -0.002738 -0.000047 -0.000176 -0.004887 8 H -0.004886 0.650758 -0.038007 0.006344 -0.004885 0.005226 9 H -0.002738 -0.038007 0.647379 -0.004884 -0.002739 -0.000047 10 H -0.000047 0.006344 -0.004884 0.650752 -0.038009 0.000187 11 H -0.000176 -0.004885 -0.002739 -0.038009 0.647376 -0.000029 12 H -0.004887 0.005226 -0.000047 0.000187 -0.000029 0.650753 13 H -0.002738 -0.000047 -0.000176 -0.000029 0.000012 -0.038009 14 H -0.000176 -0.000029 0.000012 -0.000047 -0.000176 -0.004884 15 H -0.000047 0.000187 -0.000029 0.005226 -0.000047 0.006344 16 H -0.000029 0.005225 -0.000047 0.006345 -0.004887 0.005223 17 H 0.000012 -0.000047 -0.000176 -0.004888 -0.002738 -0.000047 18 H -0.038010 0.006344 -0.004884 0.005223 -0.000047 0.006345 13 14 15 16 17 18 1 C 0.000204 0.004758 -0.005344 -0.041173 -0.032610 -0.005343 2 C 0.004758 0.000204 -0.000891 -0.005344 0.004757 -0.041170 3 C -0.032611 0.004756 -0.005343 -0.000890 0.000204 0.380133 4 C 0.375858 -0.032605 -0.041173 -0.005343 0.004756 -0.041173 5 C -0.032605 0.375854 0.380133 -0.041170 -0.032602 -0.005345 6 C 0.004756 -0.032611 -0.041176 0.380134 0.375860 -0.000890 7 H -0.002738 -0.000176 -0.000047 -0.000029 0.000012 -0.038010 8 H -0.000047 -0.000029 0.000187 0.005225 -0.000047 0.006344 9 H -0.000176 0.000012 -0.000029 -0.000047 -0.000176 -0.004884 10 H -0.000029 -0.000047 0.005226 0.006345 -0.004888 0.005223 11 H 0.000012 -0.000176 -0.000047 -0.004887 -0.002738 -0.000047 12 H -0.038009 -0.004884 0.006344 0.005223 -0.000047 0.006345 13 H 0.647375 -0.002739 -0.004885 -0.000047 -0.000176 -0.004886 14 H -0.002739 0.647379 -0.038007 -0.004885 -0.002738 -0.000047 15 H -0.004885 -0.038007 0.650757 0.006344 -0.004886 0.005225 16 H -0.000047 -0.004885 0.006344 0.650755 -0.038009 0.000187 17 H -0.000176 -0.002738 -0.004886 -0.038009 0.647369 -0.000029 18 H -0.004886 -0.000047 0.005225 0.000187 -0.000029 0.650756 Mulliken charges: 1 1 C -0.173602 2 C -0.173588 3 C -0.173601 4 C -0.173601 5 C -0.173588 6 C -0.173602 7 H 0.085988 8 H 0.087613 9 H 0.085981 10 H 0.087612 11 H 0.085986 12 H 0.087611 13 H 0.085985 14 H 0.085981 15 H 0.087613 16 H 0.087612 17 H 0.085988 18 H 0.087611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000004 2 C 0.000006 3 C -0.000002 4 C -0.000004 5 C 0.000006 6 C -0.000002 Electronic spatial extent (au): = 594.6063 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= -40.0033 YY= -40.0046 ZZ= -39.5108 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1638 YY= -0.1650 ZZ= 0.3288 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.0386 YYYY= -358.0045 ZZZZ= -98.1118 XXXY= 0.0003 XXXZ= 1.5048 YYYX= -0.0007 YYYZ= 1.6270 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -119.3411 XXZZ= -77.7016 YYZZ= -77.6962 XXYZ= -1.6272 YYXZ= -1.5041 ZZXY= 0.0002 N-N= 2.549928027523D+02 E-N=-1.054712584008D+03 KE= 2.335009146155D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.173808 15.879305 2 O -10.173715 15.883868 3 O -10.173715 15.883867 4 O -10.173510 15.890669 5 O -10.173510 15.890668 6 O -10.173392 15.889101 7 O -0.819860 1.287566 8 O -0.731733 1.395927 9 O -0.731714 1.395922 10 O -0.599205 1.365198 11 O -0.599198 1.365189 12 O -0.542532 1.114663 13 O -0.470680 0.902014 14 O -0.434506 1.038611 15 O -0.427487 0.966666 16 O -0.427475 0.966693 17 O -0.370420 1.151680 18 O -0.370399 1.151671 19 O -0.363971 1.312758 20 O -0.334118 1.130435 21 O -0.334115 1.130494 22 O -0.308900 1.075016 23 O -0.292024 1.341229 24 O -0.292012 1.341246 25 V 0.087735 0.901151 26 V 0.113596 0.812660 27 V 0.136113 0.951323 28 V 0.136126 0.951331 29 V 0.164983 0.849764 30 V 0.173712 1.212703 31 V 0.173724 1.212222 32 V 0.174396 0.911769 33 V 0.186903 1.107308 34 V 0.186921 1.107026 35 V 0.188167 1.105598 36 V 0.188173 1.105619 37 V 0.240048 1.336910 38 V 0.240059 1.336950 39 V 0.253359 1.651439 40 V 0.278966 1.466633 41 V 0.278970 1.466647 42 V 0.292278 1.485584 43 V 0.514554 1.640203 44 V 0.520314 1.825302 45 V 0.539556 1.670718 46 V 0.539570 1.670737 47 V 0.543180 1.701937 48 V 0.573564 1.739688 49 V 0.573568 1.739679 50 V 0.640853 2.633478 51 V 0.640873 2.633664 52 V 0.670891 2.794540 53 V 0.718972 2.622306 54 V 0.718982 2.622318 55 V 0.725317 2.266593 56 V 0.742975 2.649696 57 V 0.802726 2.221265 58 V 0.802742 2.221411 59 V 0.844310 2.464498 60 V 0.844323 2.464507 61 V 0.849245 2.434426 62 V 0.874958 2.599618 63 V 0.889815 2.160559 64 V 0.889848 2.160402 65 V 0.909358 2.457669 66 V 0.909373 2.457690 67 V 0.943339 2.599609 68 V 0.949291 2.569313 69 V 0.949296 2.569294 70 V 0.982185 2.158149 71 V 1.008613 2.087876 72 V 1.139758 2.140584 73 V 1.139780 2.140522 74 V 1.278555 2.319904 75 V 1.278573 2.319926 76 V 1.360841 2.430811 77 V 1.360926 2.430946 78 V 1.449030 2.458908 79 V 1.530376 2.435703 80 V 1.605315 2.602439 81 V 1.605330 2.602457 82 V 1.615208 2.654581 83 V 1.618681 2.639628 84 V 1.705749 2.682267 85 V 1.705800 2.682323 86 V 1.780472 3.051925 87 V 1.858322 2.884411 88 V 1.858338 2.884458 89 V 1.859164 3.292713 90 V 1.859191 3.292737 91 V 1.898834 2.969002 92 V 1.939351 3.244968 93 V 1.939385 3.244958 94 V 1.953927 3.323310 95 V 2.115033 3.229938 96 V 2.120884 3.302185 97 V 2.120922 3.302180 98 V 2.134366 3.061790 99 V 2.134389 3.061788 100 V 2.150130 3.244208 101 V 2.160013 3.362975 102 V 2.160019 3.362973 103 V 2.235124 3.181920 104 V 2.279318 3.700276 105 V 2.279334 3.700239 106 V 2.312925 3.393130 107 V 2.349889 3.202609 108 V 2.349902 3.202635 109 V 2.359537 3.279843 110 V 2.370045 3.313076 111 V 2.370098 3.313220 112 V 2.454850 3.256873 113 V 2.473000 3.577090 114 V 2.473014 3.577178 115 V 2.510948 3.316733 116 V 2.552490 3.798001 117 V 2.606691 3.785527 118 V 2.606694 3.785539 119 V 2.633583 3.516480 120 V 2.633605 3.516512 121 V 2.752306 3.784646 122 V 2.752325 3.784820 123 V 2.815433 3.880871 124 V 2.816715 4.002671 125 V 2.816753 4.002746 126 V 2.867218 3.842838 127 V 2.889909 3.983662 128 V 2.889934 3.983731 129 V 2.901387 3.998795 130 V 2.912096 4.312080 131 V 2.946068 3.993010 132 V 2.946078 3.993053 133 V 3.195272 4.865932 134 V 3.295017 4.999609 135 V 3.295044 4.999676 136 V 3.305296 4.952482 137 V 3.337328 4.939622 138 V 3.337345 4.939616 139 V 3.468562 5.056809 140 V 3.468585 5.056832 141 V 3.475281 5.217928 142 V 3.528075 5.104572 143 V 3.528087 5.104591 144 V 3.602731 5.195196 145 V 4.281936 9.844881 146 V 4.433183 10.168595 147 V 4.433206 10.168623 148 V 4.720372 10.245436 149 V 4.739224 10.589324 150 V 4.739226 10.589306 Total kinetic energy from orbitals= 2.335009146155D+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: Cyclohexane Chair Optimisation Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.03717 2 C 1 S Val( 2S) 1.03548 -0.22362 3 C 1 S Ryd( 3S) 0.00062 1.47584 4 C 1 S Ryd( 4S) 0.00002 4.36459 5 C 1 px Val( 2p) 1.10737 -0.05968 6 C 1 px Ryd( 3p) 0.00245 0.71245 7 C 1 py Val( 2p) 1.10355 -0.05941 8 C 1 py Ryd( 3p) 0.00240 0.70865 9 C 1 pz Val( 2p) 1.20939 -0.06678 10 C 1 pz Ryd( 3p) 0.00226 0.77319 11 C 1 dxy Ryd( 3d) 0.00084 2.33376 12 C 1 dxz Ryd( 3d) 0.00035 2.16101 13 C 1 dyz Ryd( 3d) 0.00035 2.15855 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.23360 15 C 1 dz2 Ryd( 3d) 0.00108 2.52408 16 C 2 S Cor( 1S) 1.99934 -10.03718 17 C 2 S Val( 2S) 1.03548 -0.22362 18 C 2 S Ryd( 3S) 0.00062 1.47586 19 C 2 S Ryd( 4S) 0.00002 4.36459 20 C 2 px Val( 2p) 1.04109 -0.05496 21 C 2 px Ryd( 3p) 0.00159 0.64650 22 C 2 py Val( 2p) 1.16983 -0.06413 23 C 2 py Ryd( 3p) 0.00326 0.77468 24 C 2 pz Val( 2p) 1.20937 -0.06677 25 C 2 pz Ryd( 3p) 0.00226 0.77316 26 C 2 dxy Ryd( 3d) 0.00063 2.25637 27 C 2 dxz Ryd( 3d) 0.00037 2.11838 28 C 2 dyz Ryd( 3d) 0.00033 2.20109 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.31101 30 C 2 dz2 Ryd( 3d) 0.00108 2.52413 31 C 3 S Cor( 1S) 1.99934 -10.03717 32 C 3 S Val( 2S) 1.03547 -0.22362 33 C 3 S Ryd( 3S) 0.00062 1.47582 34 C 3 S Ryd( 4S) 0.00002 4.36461 35 C 3 px Val( 2p) 1.16791 -0.06399 36 C 3 px Ryd( 3p) 0.00324 0.77271 37 C 3 py Val( 2p) 1.04301 -0.05510 38 C 3 py Ryd( 3p) 0.00161 0.64837 39 C 3 pz Val( 2p) 1.20938 -0.06677 40 C 3 pz Ryd( 3p) 0.00226 0.77317 41 C 3 dxy Ryd( 3d) 0.00064 2.26091 42 C 3 dxz Ryd( 3d) 0.00033 2.19994 43 C 3 dyz Ryd( 3d) 0.00037 2.11962 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.30648 45 C 3 dz2 Ryd( 3d) 0.00108 2.52409 46 C 4 S Cor( 1S) 1.99934 -10.03717 47 C 4 S Val( 2S) 1.03548 -0.22362 48 C 4 S Ryd( 3S) 0.00062 1.47584 49 C 4 S Ryd( 4S) 0.00002 4.36459 50 C 4 px Val( 2p) 1.10737 -0.05968 51 C 4 px Ryd( 3p) 0.00245 0.71246 52 C 4 py Val( 2p) 1.10356 -0.05941 53 C 4 py Ryd( 3p) 0.00240 0.70866 54 C 4 pz Val( 2p) 1.20938 -0.06678 55 C 4 pz Ryd( 3p) 0.00226 0.77318 56 C 4 dxy Ryd( 3d) 0.00084 2.33377 57 C 4 dxz Ryd( 3d) 0.00035 2.16100 58 C 4 dyz Ryd( 3d) 0.00035 2.15855 59 C 4 dx2y2 Ryd( 3d) 0.00057 2.23360 60 C 4 dz2 Ryd( 3d) 0.00108 2.52409 61 C 5 S Cor( 1S) 1.99934 -10.03718 62 C 5 S Val( 2S) 1.03548 -0.22362 63 C 5 S Ryd( 3S) 0.00062 1.47586 64 C 5 S Ryd( 4S) 0.00002 4.36459 65 C 5 px Val( 2p) 1.04109 -0.05496 66 C 5 px Ryd( 3p) 0.00159 0.64650 67 C 5 py Val( 2p) 1.16983 -0.06413 68 C 5 py Ryd( 3p) 0.00326 0.77467 69 C 5 pz Val( 2p) 1.20938 -0.06677 70 C 5 pz Ryd( 3p) 0.00226 0.77317 71 C 5 dxy Ryd( 3d) 0.00063 2.25638 72 C 5 dxz Ryd( 3d) 0.00037 2.11838 73 C 5 dyz Ryd( 3d) 0.00033 2.20110 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.31100 75 C 5 dz2 Ryd( 3d) 0.00108 2.52413 76 C 6 S Cor( 1S) 1.99934 -10.03717 77 C 6 S Val( 2S) 1.03547 -0.22362 78 C 6 S Ryd( 3S) 0.00062 1.47582 79 C 6 S Ryd( 4S) 0.00002 4.36461 80 C 6 px Val( 2p) 1.16791 -0.06399 81 C 6 px Ryd( 3p) 0.00324 0.77269 82 C 6 py Val( 2p) 1.04301 -0.05510 83 C 6 py Ryd( 3p) 0.00161 0.64837 84 C 6 pz Val( 2p) 1.20939 -0.06677 85 C 6 pz Ryd( 3p) 0.00226 0.77318 86 C 6 dxy Ryd( 3d) 0.00064 2.26090 87 C 6 dxz Ryd( 3d) 0.00033 2.19997 88 C 6 dyz Ryd( 3d) 0.00037 2.11961 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.30647 90 C 6 dz2 Ryd( 3d) 0.00108 2.52408 91 H 7 S Val( 1S) 0.75862 0.10334 92 H 7 S Ryd( 2S) 0.00116 0.66041 93 H 7 px Ryd( 2p) 0.00032 2.91026 94 H 7 py Ryd( 2p) 0.00011 2.41729 95 H 7 pz Ryd( 2p) 0.00012 2.47524 96 H 8 S Val( 1S) 0.77123 0.09231 97 H 8 S Ryd( 2S) 0.00182 0.68349 98 H 8 px Ryd( 2p) 0.00010 2.35453 99 H 8 py Ryd( 2p) 0.00009 2.43402 100 H 8 pz Ryd( 2p) 0.00036 3.01882 101 H 9 S Val( 1S) 0.75862 0.10334 102 H 9 S Ryd( 2S) 0.00116 0.66042 103 H 9 px Ryd( 2p) 0.00011 2.40977 104 H 9 py Ryd( 2p) 0.00032 2.91783 105 H 9 pz Ryd( 2p) 0.00012 2.47521 106 H 10 S Val( 1S) 0.77123 0.09230 107 H 10 S Ryd( 2S) 0.00182 0.68348 108 H 10 px Ryd( 2p) 0.00010 2.39545 109 H 10 py Ryd( 2p) 0.00010 2.39309 110 H 10 pz Ryd( 2p) 0.00036 3.01878 111 H 11 S Val( 1S) 0.75862 0.10334 112 H 11 S Ryd( 2S) 0.00116 0.66042 113 H 11 px Ryd( 2p) 0.00022 2.67132 114 H 11 py Ryd( 2p) 0.00021 2.65623 115 H 11 pz Ryd( 2p) 0.00012 2.47526 116 H 12 S Val( 1S) 0.77123 0.09230 117 H 12 S Ryd( 2S) 0.00182 0.68348 118 H 12 px Ryd( 2p) 0.00010 2.39545 119 H 12 py Ryd( 2p) 0.00010 2.39309 120 H 12 pz Ryd( 2p) 0.00036 3.01878 121 H 13 S Val( 1S) 0.75862 0.10334 122 H 13 S Ryd( 2S) 0.00116 0.66042 123 H 13 px Ryd( 2p) 0.00022 2.67133 124 H 13 py Ryd( 2p) 0.00021 2.65624 125 H 13 pz Ryd( 2p) 0.00012 2.47524 126 H 14 S Val( 1S) 0.75862 0.10334 127 H 14 S Ryd( 2S) 0.00116 0.66042 128 H 14 px Ryd( 2p) 0.00011 2.40978 129 H 14 py Ryd( 2p) 0.00032 2.91783 130 H 14 pz Ryd( 2p) 0.00012 2.47522 131 H 15 S Val( 1S) 0.77123 0.09231 132 H 15 S Ryd( 2S) 0.00182 0.68349 133 H 15 px Ryd( 2p) 0.00010 2.35453 134 H 15 py Ryd( 2p) 0.00009 2.43402 135 H 15 pz Ryd( 2p) 0.00036 3.01882 136 H 16 S Val( 1S) 0.77123 0.09230 137 H 16 S Ryd( 2S) 0.00182 0.68348 138 H 16 px Ryd( 2p) 0.00009 2.43284 139 H 16 py Ryd( 2p) 0.00010 2.35569 140 H 16 pz Ryd( 2p) 0.00036 3.01878 141 H 17 S Val( 1S) 0.75862 0.10334 142 H 17 S Ryd( 2S) 0.00116 0.66041 143 H 17 px Ryd( 2p) 0.00032 2.91024 144 H 17 py Ryd( 2p) 0.00011 2.41729 145 H 17 pz Ryd( 2p) 0.00012 2.47526 146 H 18 S Val( 1S) 0.77123 0.09230 147 H 18 S Ryd( 2S) 0.00182 0.68348 148 H 18 px Ryd( 2p) 0.00009 2.43284 149 H 18 py Ryd( 2p) 0.00010 2.35569 150 H 18 pz Ryd( 2p) 0.00036 3.01878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46606 1.99934 4.45579 0.01094 6.46606 C 2 -0.46606 1.99934 4.45578 0.01094 6.46606 C 3 -0.46606 1.99934 4.45578 0.01094 6.46606 C 4 -0.46606 1.99934 4.45579 0.01094 6.46606 C 5 -0.46606 1.99934 4.45578 0.01094 6.46606 C 6 -0.46606 1.99934 4.45578 0.01094 6.46606 H 7 0.23967 0.00000 0.75862 0.00171 0.76033 H 8 0.22639 0.00000 0.77123 0.00237 0.77361 H 9 0.23966 0.00000 0.75862 0.00171 0.76034 H 10 0.22639 0.00000 0.77123 0.00237 0.77361 H 11 0.23967 0.00000 0.75862 0.00171 0.76033 H 12 0.22639 0.00000 0.77123 0.00237 0.77361 H 13 0.23967 0.00000 0.75862 0.00171 0.76033 H 14 0.23966 0.00000 0.75862 0.00171 0.76034 H 15 0.22639 0.00000 0.77123 0.00237 0.77361 H 16 0.22639 0.00000 0.77123 0.00237 0.77361 H 17 0.23967 0.00000 0.75862 0.00171 0.76033 H 18 0.22639 0.00000 0.77123 0.00237 0.77361 ======================================================================= * Total * 0.00000 11.99601 35.91383 0.09016 48.00000 Natural Population -------------------------------------------------------- Core 11.99601 ( 99.9668% of 12) Valence 35.91383 ( 99.7606% of 36) Natural Minimal Basis 47.90984 ( 99.8122% of 48) Natural Rydberg Basis 0.09016 ( 0.1878% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.42)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.76) H 18 1S( 0.77) 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 47.69307 0.30693 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99601 ( 99.967% of 12) Valence Lewis 35.69706 ( 99.158% of 36) ================== ============================ Total Lewis 47.69307 ( 99.361% of 48) ----------------------------------------------------- Valence non-Lewis 0.24656 ( 0.514% of 48) Rydberg non-Lewis 0.06037 ( 0.126% of 48) ================== ============================ Total non-Lewis 0.30693 ( 0.639% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98526) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7830 -0.0009 -0.2238 -0.0251 0.2584 0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) 0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7846 -0.0123 0.2183 -0.0219 -0.2584 -0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 2. (1.98526) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.2033 -0.0251 0.7886 -0.0003 0.2584 0.0026 -0.0070 -0.0022 0.0099 -0.0145 -0.0077 ( 50.00%) 0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.1977 -0.0222 -0.7900 -0.0117 -0.2584 -0.0026 -0.0084 -0.0028 0.0097 -0.0138 -0.0077 3. (1.98175) BD ( 1) C 1 - H 10 ( 61.55%) 0.7845* C 1 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 0.0347 0.0150 0.0338 0.0146 0.8780 -0.0050 -0.0002 -0.0013 -0.0012 0.0000 -0.0235 ( 38.45%) 0.6201* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0016 -0.0015 -0.0212 4. (1.98251) BD ( 1) C 1 - H 11 ( 62.05%) 0.7877* C 1 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 0.5858 -0.0045 0.5707 -0.0044 -0.3075 0.0166 -0.0177 0.0092 0.0089 -0.0005 0.0071 ( 37.95%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0146 -0.0143 0.0069 5. (1.98526) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5853 0.0212 0.5662 -0.0133 -0.2584 -0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) 0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5813 0.0128 -0.5703 -0.0216 0.2584 0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 6. (1.98175) BD ( 1) C 2 - H 8 ( 61.55%) 0.7845* C 2 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 0.0119 0.0052 -0.0469 -0.0203 0.8780 -0.0050 -0.0001 0.0004 -0.0017 -0.0001 0.0235 ( 38.45%) 0.6201* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 -0.0005 0.0021 -0.0212 7. (1.98251) BD ( 1) C 2 - H 9 ( 62.05%) 0.7877* C 2 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 -0.2013 0.0016 0.7927 -0.0061 0.3074 -0.0166 0.0084 0.0031 -0.0124 0.0156 0.0071 ( 37.95%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0050 -0.0198 -0.0069 8. (1.98526) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.1977 0.0222 0.7900 0.0117 0.2584 0.0026 -0.0084 -0.0028 0.0097 -0.0138 -0.0077 ( 50.00%) 0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.2033 0.0251 -0.7886 0.0003 -0.2584 -0.0026 -0.0070 -0.0022 0.0099 -0.0145 -0.0077 9. (1.98251) BD ( 1) C 3 - H 7 ( 62.05%) 0.7877* C 3 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 0.7871 -0.0061 -0.2220 0.0017 0.3074 -0.0166 -0.0092 0.0123 -0.0035 0.0151 -0.0071 ( 37.95%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0197 0.0055 -0.0069 10. (1.98175) BD ( 1) C 3 - H 18 ( 61.55%) 0.7845* C 3 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 -0.0466 -0.0202 0.0131 0.0057 0.8780 -0.0050 0.0001 0.0017 -0.0005 -0.0001 -0.0235 ( 38.45%) 0.6201* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 0.0021 -0.0006 -0.0212 11. (1.98526) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7830 0.0009 0.2238 0.0251 -0.2584 -0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) 0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7846 0.0123 -0.2183 0.0219 0.2584 0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 12. (1.98175) BD ( 1) C 4 - H 12 ( 61.55%) 0.7845* C 4 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 0.0347 0.0150 0.0338 0.0146 0.8780 -0.0050 0.0002 0.0013 0.0012 0.0000 0.0235 ( 38.45%) 0.6201* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 -0.0016 -0.0015 -0.0212 13. (1.98251) BD ( 1) C 4 - H 13 ( 62.05%) 0.7877* C 4 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 0.5858 -0.0045 0.5707 -0.0044 -0.3074 0.0166 0.0177 -0.0092 -0.0089 0.0005 -0.0071 ( 37.95%) 0.6161* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0146 -0.0143 0.0069 14. (1.98526) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5853 -0.0212 -0.5662 0.0133 0.2584 0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) 0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5813 -0.0128 0.5703 0.0216 -0.2584 -0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 15. (1.98251) BD ( 1) C 5 - H 14 ( 62.05%) 0.7877* C 5 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 -0.2013 0.0016 0.7927 -0.0061 0.3074 -0.0166 -0.0084 -0.0031 0.0124 -0.0156 -0.0071 ( 37.95%) 0.6161* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0050 -0.0198 -0.0069 16. (1.98175) BD ( 1) C 5 - H 15 ( 61.55%) 0.7845* C 5 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 0.0119 0.0052 -0.0469 -0.0203 0.8780 -0.0050 0.0001 -0.0004 0.0017 0.0001 -0.0235 ( 38.45%) 0.6201* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0005 0.0021 -0.0212 17. (1.98175) BD ( 1) C 6 - H 16 ( 61.55%) 0.7845* C 6 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 -0.0467 -0.0202 0.0132 0.0057 0.8780 -0.0050 -0.0001 -0.0017 0.0005 0.0001 0.0235 ( 38.45%) 0.6201* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0021 -0.0006 -0.0212 18. (1.98251) BD ( 1) C 6 - H 17 ( 62.05%) 0.7877* C 6 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 0.7871 -0.0061 -0.2220 0.0017 0.3075 -0.0166 0.0092 -0.0123 0.0035 -0.0151 0.0071 ( 37.95%) 0.6161* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0197 0.0055 -0.0069 19. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99934) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99934) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99934) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00372) RY*( 1) C 1 s( 3.33%)p26.71( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 -0.0190 -0.5057 -0.0185 -0.4927 0.0205 0.6233 -0.1791 0.0638 0.0622 -0.0047 0.1965 26. (0.00128) RY*( 2) C 1 s( 1.56%)p44.62( 69.53%)d18.55( 28.91%) 0.0000 0.0162 0.1221 0.0201 0.0065 0.4042 0.0063 0.3942 0.0077 0.6136 0.4264 0.1025 0.0998 0.0111 0.2945 27. (0.00093) RY*( 3) C 1 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 -0.0001 0.0000 0.0126 -0.6715 -0.0130 0.6890 0.0000 -0.0001 -0.0034 0.1695 -0.1740 0.1224 -0.0001 28. (0.00036) RY*( 4) C 1 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 0.0090 -0.0315 0.0087 -0.0306 0.0038 -0.2093 0.2065 -0.0204 -0.0196 0.0055 -0.1598 29. (0.00023) RY*( 5) C 1 s( 0.00%)p 1.00( 1.34%)d73.59( 98.66%) 0.0000 0.0000 0.0002 0.0000 0.0003 0.0808 -0.0003 -0.0830 0.0000 0.0000 0.0164 0.5395 -0.5538 -0.6234 -0.0001 30. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 31. (0.00005) RY*( 7) C 1 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 32. (0.00000) RY*( 8) C 1 s( 83.92%)p 0.05( 4.36%)d 0.14( 11.72%) 33. (0.00001) RY*( 9) C 1 s( 1.19%)p 0.65( 0.78%)d82.04( 98.03%) 34. (0.00001) RY*(10) C 1 s( 5.13%)p 1.83( 9.41%)d16.66( 85.46%) 35. (0.00372) RY*( 1) C 2 s( 3.33%)p26.70( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 0.0065 0.1738 -0.0257 -0.6843 -0.0205 -0.6233 0.0855 0.0219 -0.0863 0.1574 0.1965 36. (0.00128) RY*( 2) C 2 s( 1.55%)p44.73( 69.55%)d18.59( 28.90%) 0.0000 0.0162 0.1220 0.0201 -0.0022 -0.1390 0.0087 0.5472 -0.0077 -0.6137 -0.2034 0.0352 -0.1386 -0.3748 0.2945 37. (0.00093) RY*( 3) C 2 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0001 0.0000 -0.0176 0.9325 -0.0045 0.2368 0.0000 0.0000 -0.1076 0.2354 0.0598 0.0584 0.0000 38. (0.00036) RY*( 4) C 2 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 -0.0031 0.0107 0.0121 -0.0424 -0.0038 0.2092 -0.0989 -0.0072 0.0273 -0.1815 -0.1598 39. (0.00023) RY*( 5) C 2 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0004 0.0000 -0.0004 -0.1122 -0.0001 -0.0285 0.0000 0.0001 0.5481 0.7492 0.1903 -0.2977 -0.0002 40. (0.00009) RY*( 6) C 2 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 41. (0.00005) RY*( 7) C 2 s( 16.42%)p 1.38( 22.59%)d 3.71( 60.99%) 42. (0.00001) RY*( 8) C 2 s( 0.80%)p 1.45( 1.16%)d99.99( 98.04%) 43. (0.00000) RY*( 9) C 2 s( 84.45%)p 0.05( 4.38%)d 0.13( 11.17%) 44. (0.00001) RY*(10) C 2 s( 4.99%)p 1.81( 9.02%)d17.23( 85.99%) 45. (0.00372) RY*( 1) C 3 s( 3.32%)p26.73( 88.81%)d 2.37( 7.86%) 0.0000 -0.0158 0.1816 0.0043 0.0255 0.6795 -0.0072 -0.1916 0.0205 0.6234 0.0936 -0.0858 0.0242 -0.1527 0.1965 46. (0.00128) RY*( 2) C 3 s( 1.56%)p44.55( 69.53%)d18.53( 28.91%) 0.0000 0.0162 0.1222 0.0201 -0.0087 -0.5433 0.0024 0.1533 0.0077 0.6135 -0.2229 -0.1377 0.0388 0.3637 0.2945 47. (0.00093) RY*( 3) C 3 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2612 -0.0174 0.9260 0.0000 0.0000 0.1045 -0.0659 -0.2337 0.0640 0.0000 48. (0.00036) RY*( 4) C 3 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 -0.0121 0.0424 0.0034 -0.0119 0.0038 -0.2093 -0.1079 0.0272 -0.0076 0.1761 -0.1599 49. (0.00023) RY*( 5) C 3 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0314 0.0004 0.1114 0.0000 0.0000 0.5317 0.2099 0.7441 0.3257 0.0000 50. (0.00009) RY*( 6) C 3 s( 0.00%)p 1.00( 6.11%)d15.35( 93.89%) 51. (0.00005) RY*( 7) C 3 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 52. (0.00000) RY*( 8) C 3 s( 84.52%)p 0.05( 4.38%)d 0.13( 11.09%) 53. (0.00001) RY*( 9) C 3 s( 0.76%)p 1.58( 1.20%)d99.99( 98.03%) 54. (0.00001) RY*(10) C 3 s( 4.96%)p 1.81( 8.97%)d17.35( 86.07%) 55. (0.00372) RY*( 1) C 4 s( 3.33%)p26.71( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 0.0190 0.5057 0.0185 0.4927 -0.0205 -0.6233 -0.1791 0.0638 0.0622 -0.0047 0.1965 56. (0.00128) RY*( 2) C 4 s( 1.56%)p44.61( 69.53%)d18.55( 28.91%) 0.0000 0.0162 0.1222 0.0201 -0.0064 -0.4042 -0.0063 -0.3941 -0.0077 -0.6136 0.4263 0.1025 0.0998 0.0111 0.2945 57. (0.00093) RY*( 3) C 4 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 0.0126 -0.6715 -0.0130 0.6890 0.0000 -0.0001 0.0034 -0.1695 0.1740 -0.1224 0.0001 58. (0.00036) RY*( 4) C 4 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 -0.0090 0.0315 -0.0087 0.0306 -0.0038 0.2093 0.2065 -0.0204 -0.0196 0.0055 -0.1598 59. (0.00023) RY*( 5) C 4 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0807 0.0003 0.0830 0.0000 0.0000 0.0164 0.5395 -0.5537 -0.6235 -0.0002 60. (0.00009) RY*( 6) C 4 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 61. (0.00005) RY*( 7) C 4 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 62. (0.00000) RY*( 8) C 4 s( 83.92%)p 0.05( 4.36%)d 0.14( 11.72%) 63. (0.00001) RY*( 9) C 4 s( 1.19%)p 0.65( 0.78%)d82.05( 98.03%) 64. (0.00001) RY*(10) C 4 s( 5.13%)p 1.83( 9.41%)d16.66( 85.46%) 65. (0.00372) RY*( 1) C 5 s( 3.33%)p26.70( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 -0.0065 -0.1738 0.0257 0.6843 0.0205 0.6233 0.0855 0.0219 -0.0863 0.1574 0.1965 66. (0.00128) RY*( 2) C 5 s( 1.55%)p44.73( 69.55%)d18.59( 28.90%) 0.0000 0.0162 0.1220 0.0201 0.0022 0.1390 -0.0087 -0.5472 0.0077 0.6137 -0.2035 0.0352 -0.1386 -0.3748 0.2945 67. (0.00093) RY*( 3) C 5 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 -0.0001 0.0000 -0.0176 0.9325 -0.0045 0.2368 0.0000 0.0000 0.1076 -0.2354 -0.0598 -0.0584 0.0000 68. (0.00036) RY*( 4) C 5 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 0.0031 -0.0107 -0.0121 0.0424 0.0038 -0.2092 -0.0988 -0.0072 0.0273 -0.1815 -0.1598 69. (0.00023) RY*( 5) C 5 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0003 0.0000 0.0004 0.1122 0.0001 0.0285 0.0000 0.0000 0.5481 0.7492 0.1903 -0.2977 -0.0001 70. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 71. (0.00005) RY*( 7) C 5 s( 16.42%)p 1.38( 22.59%)d 3.71( 60.99%) 72. (0.00001) RY*( 8) C 5 s( 0.80%)p 1.45( 1.16%)d99.99( 98.04%) 73. (0.00000) RY*( 9) C 5 s( 84.45%)p 0.05( 4.38%)d 0.13( 11.17%) 74. (0.00001) RY*(10) C 5 s( 4.99%)p 1.81( 9.02%)d17.23( 85.99%) 75. (0.00372) RY*( 1) C 6 s( 3.32%)p26.73( 88.81%)d 2.37( 7.86%) 0.0000 -0.0158 0.1816 0.0043 -0.0255 -0.6795 0.0072 0.1916 -0.0205 -0.6234 0.0936 -0.0858 0.0242 -0.1527 0.1965 76. (0.00128) RY*( 2) C 6 s( 1.56%)p44.56( 69.53%)d18.53( 28.91%) 0.0000 0.0162 0.1222 0.0201 0.0087 0.5434 -0.0024 -0.1533 -0.0077 -0.6135 -0.2229 -0.1377 0.0388 0.3637 0.2945 77. (0.00093) RY*( 3) C 6 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2612 -0.0174 0.9260 0.0000 0.0000 -0.1045 0.0659 0.2337 -0.0640 0.0000 78. (0.00036) RY*( 4) C 6 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 0.0121 -0.0424 -0.0034 0.0119 -0.0038 0.2093 -0.1079 0.0273 -0.0076 0.1761 -0.1598 79. (0.00023) RY*( 5) C 6 s( 0.00%)p 1.00( 1.34%)d73.59( 98.66%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0314 -0.0004 -0.1115 0.0000 0.0000 0.5317 0.2099 0.7442 0.3257 0.0000 80. (0.00009) RY*( 6) C 6 s( 0.00%)p 1.00( 6.11%)d15.36( 93.89%) 81. (0.00005) RY*( 7) C 6 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 82. (0.00000) RY*( 8) C 6 s( 84.52%)p 0.05( 4.38%)d 0.13( 11.09%) 83. (0.00001) RY*( 9) C 6 s( 0.76%)p 1.58( 1.20%)d99.99( 98.03%) 84. (0.00001) RY*(10) C 6 s( 4.96%)p 1.81( 8.97%)d17.35( 86.07%) 85. (0.00117) RY*( 1) H 7 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 -0.0168 0.0048 0.0668 86. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 87. (0.00008) RY*( 3) H 7 s( 0.47%)p99.99( 99.53%) 88. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 89. (0.00183) RY*( 1) H 8 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 -0.0060 0.0238 0.0078 90. (0.00010) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 91. (0.00009) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 92. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 93. (0.00117) RY*( 1) H 9 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 -0.0043 0.0169 -0.0668 94. (0.00009) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 95. (0.00008) RY*( 3) H 9 s( 0.47%)p99.99( 99.53%) 96. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 97. (0.00183) RY*( 1) H 10 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 0.0176 0.0171 -0.0078 98. (0.00009) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 99. (0.00009) RY*( 3) H 10 s( 0.03%)p99.99( 99.97%) 100. (0.00001) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 101. (0.00117) RY*( 1) H 11 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 0.0125 0.0122 0.0668 102. (0.00009) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 103. (0.00008) RY*( 3) H 11 s( 0.47%)p99.99( 99.53%) 104. (0.00001) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 105. (0.00183) RY*( 1) H 12 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 -0.0176 -0.0171 0.0078 106. (0.00009) RY*( 2) H 12 s( 0.03%)p99.99( 99.97%) 107. (0.00009) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 108. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 109. (0.00117) RY*( 1) H 13 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 -0.0125 -0.0122 -0.0668 110. (0.00009) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 111. (0.00008) RY*( 3) H 13 s( 0.47%)p99.99( 99.53%) 112. (0.00001) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 113. (0.00117) RY*( 1) H 14 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 0.0042 -0.0169 0.0668 114. (0.00009) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 115. (0.00008) RY*( 3) H 14 s( 0.47%)p99.99( 99.53%) 116. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 117. (0.00183) RY*( 1) H 15 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 0.0060 -0.0238 -0.0078 118. (0.00010) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 119. (0.00009) RY*( 3) H 15 s( 0.06%)p99.99( 99.94%) 120. (0.00001) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 121. (0.00183) RY*( 1) H 16 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 0.0236 -0.0067 0.0078 122. (0.00009) RY*( 2) H 16 s( 0.06%)p99.99( 99.94%) 123. (0.00010) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 124. (0.00001) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 125. (0.00117) RY*( 1) H 17 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 0.0168 -0.0048 -0.0668 126. (0.00009) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 127. (0.00008) RY*( 3) H 17 s( 0.47%)p99.99( 99.53%) 128. (0.00001) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 129. (0.00183) RY*( 1) H 18 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 -0.0236 0.0067 -0.0078 130. (0.00009) RY*( 2) H 18 s( 0.06%)p99.99( 99.94%) 131. (0.00010) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%) 132. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 133. (0.01510) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7830 -0.0009 -0.2238 -0.0251 0.2584 0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) -0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7846 -0.0123 0.2183 -0.0219 -0.2584 -0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 134. (0.01510) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0061 -0.0015 0.2033 0.0251 -0.7886 0.0003 -0.2584 -0.0026 0.0070 0.0022 -0.0099 0.0145 0.0077 ( 50.00%) -0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0061 -0.0015 -0.1977 0.0222 0.7900 0.0117 0.2584 0.0026 0.0084 0.0028 -0.0097 0.0138 0.0077 135. (0.01545) BD*( 1) C 1 - H 10 ( 38.45%) 0.6201* C 1 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 -0.0347 -0.0150 -0.0338 -0.0146 -0.8780 0.0050 0.0002 0.0013 0.0012 0.0000 0.0235 ( 61.55%) -0.7845* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0016 0.0015 0.0212 136. (0.01054) BD*( 1) C 1 - H 11 ( 37.95%) 0.6161* C 1 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 -0.5858 0.0045 -0.5707 0.0044 0.3075 -0.0166 0.0177 -0.0092 -0.0089 0.0005 -0.0071 ( 62.05%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0146 0.0143 -0.0069 137. (0.01510) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5853 0.0212 0.5662 -0.0133 -0.2584 -0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) -0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5813 0.0128 -0.5703 -0.0216 0.2584 0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 138. (0.01545) BD*( 1) C 2 - H 8 ( 38.45%) 0.6201* C 2 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 -0.0119 -0.0052 0.0469 0.0203 -0.8780 0.0050 0.0001 -0.0004 0.0017 0.0001 -0.0235 ( 61.55%) -0.7845* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 0.0005 -0.0021 0.0212 139. (0.01054) BD*( 1) C 2 - H 9 ( 37.95%) 0.6161* C 2 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 0.2013 -0.0016 -0.7927 0.0061 -0.3074 0.0166 -0.0084 -0.0031 0.0124 -0.0156 -0.0071 ( 62.05%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0050 0.0198 0.0069 140. (0.01510) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.1977 0.0222 0.7900 0.0117 0.2584 0.0026 -0.0084 -0.0028 0.0097 -0.0138 -0.0077 ( 50.00%) -0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.2033 0.0251 -0.7886 0.0003 -0.2584 -0.0026 -0.0070 -0.0022 0.0099 -0.0145 -0.0077 141. (0.01054) BD*( 1) C 3 - H 7 ( 37.95%) 0.6161* C 3 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 -0.7871 0.0061 0.2220 -0.0017 -0.3074 0.0166 0.0092 -0.0123 0.0035 -0.0151 0.0071 ( 62.05%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0197 -0.0055 0.0069 142. (0.01545) BD*( 1) C 3 - H 18 ( 38.45%) 0.6201* C 3 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 0.0466 0.0202 -0.0131 -0.0057 -0.8780 0.0050 -0.0001 -0.0017 0.0005 0.0001 0.0235 ( 61.55%) -0.7845* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 -0.0021 0.0006 0.0212 143. (0.01510) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7830 0.0009 0.2238 0.0251 -0.2584 -0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) -0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7846 0.0123 -0.2183 0.0219 0.2584 0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 144. (0.01545) BD*( 1) C 4 - H 12 ( 38.45%) 0.6201* C 4 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 -0.0347 -0.0150 -0.0338 -0.0146 -0.8780 0.0050 -0.0002 -0.0013 -0.0012 0.0000 -0.0235 ( 61.55%) -0.7845* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 0.0016 0.0015 0.0212 145. (0.01054) BD*( 1) C 4 - H 13 ( 37.95%) 0.6161* C 4 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 -0.5858 0.0045 -0.5707 0.0044 0.3074 -0.0166 -0.0177 0.0092 0.0089 -0.0005 0.0071 ( 62.05%) -0.7877* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0146 0.0143 -0.0069 146. (0.01510) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5853 -0.0212 -0.5662 0.0133 0.2584 0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) -0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5813 -0.0128 0.5703 0.0216 -0.2584 -0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 147. (0.01054) BD*( 1) C 5 - H 14 ( 37.95%) 0.6161* C 5 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 0.2013 -0.0016 -0.7927 0.0061 -0.3074 0.0166 0.0084 0.0031 -0.0124 0.0156 0.0071 ( 62.05%) -0.7877* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0050 0.0198 0.0069 148. (0.01545) BD*( 1) C 5 - H 15 ( 38.45%) 0.6201* C 5 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 -0.0119 -0.0052 0.0469 0.0203 -0.8780 0.0050 -0.0001 0.0004 -0.0017 -0.0001 0.0235 ( 61.55%) -0.7845* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0005 -0.0021 0.0212 149. (0.01545) BD*( 1) C 6 - H 16 ( 38.45%) 0.6201* C 6 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 0.0467 0.0202 -0.0132 -0.0057 -0.8780 0.0050 0.0001 0.0017 -0.0005 -0.0001 -0.0235 ( 61.55%) -0.7845* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0021 0.0006 0.0212 150. (0.01054) BD*( 1) C 6 - H 17 ( 37.95%) 0.6161* C 6 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 -0.7871 0.0061 0.2220 -0.0017 -0.3075 0.0166 -0.0092 0.0123 -0.0035 0.0151 -0.0071 ( 62.05%) -0.7877* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0197 -0.0055 0.0069 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 72.7 344.3 72.4 342.3 1.8 107.6 166.2 1.8 2. BD ( 1) C 1 - C 6 72.7 104.3 72.4 106.2 1.8 107.6 282.3 1.8 5. BD ( 1) C 2 - C 3 107.3 44.2 107.6 42.3 1.8 72.4 226.2 1.8 8. BD ( 1) C 3 - C 4 72.7 104.3 72.4 102.3 1.8 107.6 286.2 1.8 11. BD ( 1) C 4 - C 5 107.3 164.3 107.6 162.3 1.8 72.4 346.2 1.8 14. BD ( 1) C 5 - C 6 72.7 224.2 72.4 222.3 1.8 107.6 46.2 1.8 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 / 45. RY*( 1) C 3 0.84 1.70 0.034 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) C 6 0.84 1.70 0.034 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 0.65 0.97 0.022 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 11 0.57 1.04 0.022 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 0.65 0.97 0.022 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - H 9 0.57 1.04 0.022 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 7 1.72 1.04 0.038 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 6 - H 17 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 / 35. RY*( 1) C 2 0.84 1.70 0.034 2. BD ( 1) C 1 - C 6 / 65. RY*( 1) C 5 0.84 1.70 0.034 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 0.65 0.97 0.022 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 11 0.57 1.04 0.022 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 2 - H 9 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - C 6 0.66 0.97 0.022 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 5 - H 14 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 /150. BD*( 1) C 6 - H 17 0.57 1.04 0.022 3. BD ( 1) C 1 - H 10 /138. BD*( 1) C 2 - H 8 2.72 0.93 0.045 3. BD ( 1) C 1 - H 10 /149. BD*( 1) C 6 - H 16 2.72 0.93 0.045 4. BD ( 1) C 1 - H 11 / 36. RY*( 2) C 2 0.54 1.60 0.026 4. BD ( 1) C 1 - H 11 / 76. RY*( 2) C 6 0.54 1.60 0.026 4. BD ( 1) C 1 - H 11 /137. BD*( 1) C 2 - C 3 3.11 0.87 0.047 4. BD ( 1) C 1 - H 11 /146. BD*( 1) C 5 - C 6 3.11 0.87 0.047 5. BD ( 1) C 2 - C 3 / 25. RY*( 1) C 1 0.84 1.70 0.034 5. BD ( 1) C 2 - C 3 / 55. RY*( 1) C 4 0.84 1.70 0.034 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 0.65 0.97 0.022 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 11 1.72 1.04 0.038 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 2 - H 9 0.57 1.04 0.022 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 0.66 0.97 0.022 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 7 0.57 1.04 0.022 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 4 - H 13 1.72 1.04 0.038 6. BD ( 1) C 2 - H 8 /135. BD*( 1) C 1 - H 10 2.72 0.93 0.045 6. BD ( 1) C 2 - H 8 /142. BD*( 1) C 3 - H 18 2.72 0.93 0.045 7. BD ( 1) C 2 - H 9 / 26. RY*( 2) C 1 0.54 1.60 0.026 7. BD ( 1) C 2 - H 9 / 46. RY*( 2) C 3 0.54 1.60 0.026 7. BD ( 1) C 2 - H 9 /134. BD*( 1) C 1 - C 6 3.11 0.87 0.047 7. BD ( 1) C 2 - H 9 /140. BD*( 1) C 3 - C 4 3.11 0.87 0.047 8. BD ( 1) C 3 - C 4 / 35. RY*( 1) C 2 0.84 1.70 0.034 8. BD ( 1) C 3 - C 4 / 65. RY*( 1) C 5 0.84 1.70 0.034 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 0.66 0.97 0.022 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 9 1.72 1.04 0.038 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 7 0.57 1.04 0.022 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 5 0.65 0.97 0.022 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.57 1.04 0.022 8. BD ( 1) C 3 - C 4 /147. BD*( 1) C 5 - H 14 1.72 1.04 0.038 9. BD ( 1) C 3 - H 7 / 36. RY*( 2) C 2 0.54 1.60 0.026 9. BD ( 1) C 3 - H 7 / 56. RY*( 2) C 4 0.54 1.60 0.026 9. BD ( 1) C 3 - H 7 /133. BD*( 1) C 1 - C 2 3.11 0.87 0.047 9. BD ( 1) C 3 - H 7 /143. BD*( 1) C 4 - C 5 3.11 0.87 0.047 10. BD ( 1) C 3 - H 18 /138. BD*( 1) C 2 - H 8 2.72 0.93 0.045 10. BD ( 1) C 3 - H 18 /144. BD*( 1) C 4 - H 12 2.72 0.93 0.045 11. BD ( 1) C 4 - C 5 / 45. RY*( 1) C 3 0.84 1.70 0.034 11. BD ( 1) C 4 - C 5 / 75. RY*( 1) C 6 0.84 1.70 0.034 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 0.65 0.97 0.022 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 7 1.72 1.04 0.038 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.57 1.04 0.022 11. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - C 6 0.65 0.97 0.022 11. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 0.57 1.04 0.022 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 17 1.72 1.04 0.038 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 3 - H 18 2.72 0.93 0.045 12. BD ( 1) C 4 - H 12 /148. BD*( 1) C 5 - H 15 2.72 0.93 0.045 13. BD ( 1) C 4 - H 13 / 46. RY*( 2) C 3 0.54 1.60 0.026 13. BD ( 1) C 4 - H 13 / 66. RY*( 2) C 5 0.54 1.60 0.026 13. BD ( 1) C 4 - H 13 /137. BD*( 1) C 2 - C 3 3.11 0.87 0.047 13. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 3.11 0.87 0.047 14. BD ( 1) C 5 - C 6 / 25. RY*( 1) C 1 0.84 1.70 0.034 14. BD ( 1) C 5 - C 6 / 55. RY*( 1) C 4 0.84 1.70 0.034 14. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 0.66 0.97 0.022 14. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 11 1.72 1.04 0.038 14. BD ( 1) C 5 - C 6 /143. BD*( 1) C 4 - C 5 0.65 0.97 0.022 14. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.72 1.04 0.038 14. BD ( 1) C 5 - C 6 /147. BD*( 1) C 5 - H 14 0.57 1.04 0.022 14. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 17 0.57 1.04 0.022 15. BD ( 1) C 5 - H 14 / 56. RY*( 2) C 4 0.54 1.60 0.026 15. BD ( 1) C 5 - H 14 / 76. RY*( 2) C 6 0.54 1.60 0.026 15. BD ( 1) C 5 - H 14 /134. BD*( 1) C 1 - C 6 3.11 0.87 0.047 15. BD ( 1) C 5 - H 14 /140. BD*( 1) C 3 - C 4 3.11 0.87 0.047 16. BD ( 1) C 5 - H 15 /144. BD*( 1) C 4 - H 12 2.72 0.93 0.045 16. BD ( 1) C 5 - H 15 /149. BD*( 1) C 6 - H 16 2.72 0.93 0.045 17. BD ( 1) C 6 - H 16 /135. BD*( 1) C 1 - H 10 2.72 0.93 0.045 17. BD ( 1) C 6 - H 16 /148. BD*( 1) C 5 - H 15 2.72 0.93 0.045 18. BD ( 1) C 6 - H 17 / 26. RY*( 2) C 1 0.54 1.60 0.026 18. BD ( 1) C 6 - H 17 / 66. RY*( 2) C 5 0.54 1.60 0.026 18. BD ( 1) C 6 - H 17 /133. BD*( 1) C 1 - C 2 3.11 0.87 0.047 18. BD ( 1) C 6 - H 17 /143. BD*( 1) C 4 - C 5 3.11 0.87 0.047 19. CR ( 1) C 1 / 37. RY*( 3) C 2 0.85 10.80 0.085 19. CR ( 1) C 1 / 77. RY*( 3) C 6 0.85 10.80 0.085 20. CR ( 1) C 2 / 27. RY*( 3) C 1 0.85 10.80 0.085 20. CR ( 1) C 2 / 47. RY*( 3) C 3 0.85 10.80 0.085 21. CR ( 1) C 3 / 37. RY*( 3) C 2 0.85 10.80 0.085 21. CR ( 1) C 3 / 57. RY*( 3) C 4 0.85 10.80 0.085 22. CR ( 1) C 4 / 47. RY*( 3) C 3 0.85 10.80 0.085 22. CR ( 1) C 4 / 67. RY*( 3) C 5 0.85 10.80 0.085 23. CR ( 1) C 5 / 57. RY*( 3) C 4 0.85 10.80 0.085 23. CR ( 1) C 5 / 77. RY*( 3) C 6 0.85 10.80 0.085 24. CR ( 1) C 6 / 27. RY*( 3) C 1 0.85 10.80 0.085 24. CR ( 1) C 6 / 67. RY*( 3) C 5 0.85 10.80 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98526 -0.57008 141(v),150(v),45(v),75(v) 134(g),137(g),136(g),139(g) 2. BD ( 1) C 1 - C 6 1.98526 -0.57010 147(v),139(v),65(v),35(v) 133(g),146(g),136(g),150(g) 3. BD ( 1) C 1 - H 10 1.98175 -0.47275 149(v),138(v) 4. BD ( 1) C 1 - H 11 1.98251 -0.47569 137(v),146(v),36(v),76(v) 5. BD ( 1) C 2 - C 3 1.98526 -0.57008 145(v),136(v),55(v),25(v) 140(g),133(g),139(g),141(g) 6. BD ( 1) C 2 - H 8 1.98175 -0.47275 142(v),135(v) 7. BD ( 1) C 2 - H 9 1.98251 -0.47569 134(v),140(v),26(v),46(v) 8. BD ( 1) C 3 - C 4 1.98526 -0.57010 139(v),147(v),35(v),65(v) 137(g),143(g),141(g),145(g) 9. BD ( 1) C 3 - H 7 1.98251 -0.47570 143(v),133(v),36(v),56(v) 10. BD ( 1) C 3 - H 18 1.98175 -0.47274 144(v),138(v) 11. BD ( 1) C 4 - C 5 1.98526 -0.57008 141(v),150(v),75(v),45(v) 140(g),146(g),145(g),147(g) 12. BD ( 1) C 4 - H 12 1.98175 -0.47274 142(v),148(v) 13. BD ( 1) C 4 - H 13 1.98251 -0.47569 146(v),137(v),46(v),66(v) 14. BD ( 1) C 5 - C 6 1.98526 -0.57008 136(v),145(v),25(v),55(v) 134(g),143(g),147(g),150(g) 15. BD ( 1) C 5 - H 14 1.98251 -0.47569 134(v),140(v),56(v),76(v) 16. BD ( 1) C 5 - H 15 1.98175 -0.47275 149(v),144(v) 17. BD ( 1) C 6 - H 16 1.98175 -0.47274 135(v),148(v) 18. BD ( 1) C 6 - H 17 1.98251 -0.47570 133(v),143(v),66(v),26(v) 19. CR ( 1) C 1 1.99934 -10.03701 37(v),77(v) 20. CR ( 1) C 2 1.99934 -10.03702 27(v),47(v) 21. CR ( 1) C 3 1.99934 -10.03701 37(v),57(v) 22. CR ( 1) C 4 1.99934 -10.03701 47(v),67(v) 23. CR ( 1) C 5 1.99934 -10.03702 57(v),77(v) 24. CR ( 1) C 6 1.99934 -10.03701 27(v),67(v) 25. RY*( 1) C 1 0.00372 1.12645 26. RY*( 2) C 1 0.00128 1.12750 27. RY*( 3) C 1 0.00093 0.76193 28. RY*( 4) C 1 0.00036 1.59156 29. RY*( 5) C 1 0.00023 2.01764 30. RY*( 6) C 1 0.00009 2.19571 31. RY*( 7) C 1 0.00005 2.31381 32. RY*( 8) C 1 0.00000 3.79026 33. RY*( 9) C 1 0.00001 2.29372 34. RY*( 10) C 1 0.00001 2.21028 35. RY*( 1) C 2 0.00372 1.12650 36. RY*( 2) C 2 0.00128 1.12734 37. RY*( 3) C 2 0.00093 0.76196 38. RY*( 4) C 2 0.00036 1.59158 39. RY*( 5) C 2 0.00023 2.01765 40. RY*( 6) C 2 0.00009 2.19566 41. RY*( 7) C 2 0.00005 2.31401 42. RY*( 8) C 2 0.00001 2.29235 43. RY*( 9) C 2 0.00000 3.80039 44. RY*( 10) C 2 0.00001 2.20148 45. RY*( 1) C 3 0.00372 1.12647 46. RY*( 2) C 3 0.00128 1.12756 47. RY*( 3) C 3 0.00093 0.76190 48. RY*( 4) C 3 0.00036 1.59151 49. RY*( 5) C 3 0.00023 2.01763 50. RY*( 6) C 3 0.00009 2.19575 51. RY*( 7) C 3 0.00005 2.31365 52. RY*( 8) C 3 0.00000 3.80124 53. RY*( 9) C 3 0.00001 2.29213 54. RY*( 10) C 3 0.00001 2.20099 55. RY*( 1) C 4 0.00372 1.12646 56. RY*( 2) C 4 0.00128 1.12750 57. RY*( 3) C 4 0.00093 0.76193 58. RY*( 4) C 4 0.00036 1.59156 59. RY*( 5) C 4 0.00023 2.01764 60. RY*( 6) C 4 0.00009 2.19571 61. RY*( 7) C 4 0.00005 2.31378 62. RY*( 8) C 4 0.00000 3.79029 63. RY*( 9) C 4 0.00001 2.29370 64. RY*( 10) C 4 0.00001 2.21029 65. RY*( 1) C 5 0.00372 1.12649 66. RY*( 2) C 5 0.00128 1.12734 67. RY*( 3) C 5 0.00093 0.76196 68. RY*( 4) C 5 0.00036 1.59159 69. RY*( 5) C 5 0.00023 2.01765 70. RY*( 6) C 5 0.00009 2.19566 71. RY*( 7) C 5 0.00005 2.31402 72. RY*( 8) C 5 0.00001 2.29236 73. RY*( 9) C 5 0.00000 3.80038 74. RY*( 10) C 5 0.00001 2.20147 75. RY*( 1) C 6 0.00372 1.12645 76. RY*( 2) C 6 0.00128 1.12756 77. RY*( 3) C 6 0.00093 0.76190 78. RY*( 4) C 6 0.00036 1.59151 79. RY*( 5) C 6 0.00023 2.01763 80. RY*( 6) C 6 0.00009 2.19575 81. RY*( 7) C 6 0.00005 2.31370 82. RY*( 8) C 6 0.00000 3.80120 83. RY*( 9) C 6 0.00001 2.29215 84. RY*( 10) C 6 0.00001 2.20098 85. RY*( 1) H 7 0.00117 0.66726 86. RY*( 2) H 7 0.00009 2.37471 87. RY*( 3) H 7 0.00008 2.38617 88. RY*( 4) H 7 0.00001 3.02975 89. RY*( 1) H 8 0.00183 0.68220 90. RY*( 2) H 8 0.00010 2.35433 91. RY*( 3) H 8 0.00009 2.43113 92. RY*( 4) H 8 0.00001 3.01718 93. RY*( 1) H 9 0.00117 0.66727 94. RY*( 2) H 9 0.00009 2.37474 95. RY*( 3) H 9 0.00008 2.38617 96. RY*( 4) H 9 0.00001 3.02975 97. RY*( 1) H 10 0.00183 0.68218 98. RY*( 2) H 10 0.00009 2.39391 99. RY*( 3) H 10 0.00009 2.39154 100. RY*( 4) H 10 0.00001 3.01715 101. RY*( 1) H 11 0.00117 0.66728 102. RY*( 2) H 11 0.00009 2.37472 103. RY*( 3) H 11 0.00008 2.38618 104. RY*( 4) H 11 0.00001 3.02975 105. RY*( 1) H 12 0.00183 0.68218 106. RY*( 2) H 12 0.00009 2.39391 107. RY*( 3) H 12 0.00009 2.39154 108. RY*( 4) H 12 0.00001 3.01715 109. RY*( 1) H 13 0.00117 0.66727 110. RY*( 2) H 13 0.00009 2.37472 111. RY*( 3) H 13 0.00008 2.38618 112. RY*( 4) H 13 0.00001 3.02975 113. RY*( 1) H 14 0.00117 0.66727 114. RY*( 2) H 14 0.00009 2.37474 115. RY*( 3) H 14 0.00008 2.38617 116. RY*( 4) H 14 0.00001 3.02975 117. RY*( 1) H 15 0.00183 0.68219 118. RY*( 2) H 15 0.00010 2.35433 119. RY*( 3) H 15 0.00009 2.43113 120. RY*( 4) H 15 0.00001 3.01718 121. RY*( 1) H 16 0.00183 0.68218 122. RY*( 2) H 16 0.00009 2.42999 123. RY*( 3) H 16 0.00010 2.35545 124. RY*( 4) H 16 0.00001 3.01715 125. RY*( 1) H 17 0.00117 0.66727 126. RY*( 2) H 17 0.00009 2.37471 127. RY*( 3) H 17 0.00008 2.38617 128. RY*( 4) H 17 0.00001 3.02975 129. RY*( 1) H 18 0.00183 0.68219 130. RY*( 2) H 18 0.00009 2.42999 131. RY*( 3) H 18 0.00010 2.35545 132. RY*( 4) H 18 0.00001 3.01715 133. BD*( 1) C 1 - C 2 0.01510 0.39782 134. BD*( 1) C 1 - C 6 0.01510 0.39787 135. BD*( 1) C 1 - H 10 0.01545 0.46022 136. BD*( 1) C 1 - H 11 0.01054 0.47466 137. BD*( 1) C 2 - C 3 0.01510 0.39784 138. BD*( 1) C 2 - H 8 0.01545 0.46023 139. BD*( 1) C 2 - H 9 0.01054 0.47466 140. BD*( 1) C 3 - C 4 0.01510 0.39787 141. BD*( 1) C 3 - H 7 0.01054 0.47466 142. BD*( 1) C 3 - H 18 0.01545 0.46021 143. BD*( 1) C 4 - C 5 0.01510 0.39782 144. BD*( 1) C 4 - H 12 0.01545 0.46021 145. BD*( 1) C 4 - H 13 0.01054 0.47466 146. BD*( 1) C 5 - C 6 0.01510 0.39784 147. BD*( 1) C 5 - H 14 0.01054 0.47466 148. BD*( 1) C 5 - H 15 0.01545 0.46024 149. BD*( 1) C 6 - H 16 0.01545 0.46022 150. BD*( 1) C 6 - H 17 0.01054 0.47466 ------------------------------- Total Lewis 47.69307 ( 99.3606%) Valence non-Lewis 0.24656 ( 0.5137%) Rydberg non-Lewis 0.06037 ( 0.1258%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|C6H12|SJP115|19- Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Cyclohexane Chair Optimisation||0,1|C,-5.2 047624058,-2.1878435758,-0.0067650308|C,-3.6678670066,-2.1861588424,-0 .0119176357|C,-3.1057460577,-0.7557742211,-0.0056877505|C,-3.666280504 4,0.064812664,1.1666456923|C,-5.2031749465,0.0631460532,1.1717938084|C ,-5.7653166161,-1.3672320448,1.1655442932|H,-2.0099831909,-0.778133216 6,0.0356737007|H,-3.3045481806,-2.7192934708,0.8784935462|H,-3.2900750 799,-2.739180744,-0.8804543841|H,-5.5682055115,-1.7594985567,-0.952030 8505|H,-5.5835570562,-3.2163268861,0.0338213876|H,-3.3028450642,-0.363 5732753,2.1118970491|H,-3.2874691365,1.0932911344,1.126101669|H,-5.580 9670167,0.6161540825,2.0403395066|H,-5.5664842066,0.5963003231,0.28139 09266|H,-5.4997160572,-1.8623352442,2.1107569521|H,-6.8610774994,-1.34 4848331,1.1241324515|H,-3.3713967431,-0.2606704083,-0.9508873318||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-235.897165|RMSD=3.216e-009|RMSF=1.3 87e-005|Dipole=-0.0000018,-0.0000008,0.0000003|Quadrupole=-0.0884732,- 0.0507084,0.1391815,-0.0486781,0.0934505,-0.1371993|PG=C01 [X(C6H12)]| |@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 11:43:38 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisation.chk" ------------------------------ Cyclohexane Chair Optimisation ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2047624058,-2.1878435758,-0.0067650308 C,0,-3.6678670066,-2.1861588424,-0.0119176357 C,0,-3.1057460577,-0.7557742211,-0.0056877505 C,0,-3.6662805044,0.064812664,1.1666456923 C,0,-5.2031749465,0.0631460532,1.1717938084 C,0,-5.7653166161,-1.3672320448,1.1655442932 H,0,-2.0099831909,-0.7781332166,0.0356737007 H,0,-3.3045481806,-2.7192934708,0.8784935462 H,0,-3.2900750799,-2.739180744,-0.8804543841 H,0,-5.5682055115,-1.7594985567,-0.9520308505 H,0,-5.5835570562,-3.2163268861,0.0338213876 H,0,-3.3028450642,-0.3635732753,2.1118970491 H,0,-3.2874691365,1.0932911344,1.126101669 H,0,-5.5809670167,0.6161540825,2.0403395066 H,0,-5.5664842066,0.5963003231,0.2813909266 H,0,-5.4997160572,-1.8623352442,2.1107569521 H,0,-6.8610774994,-1.344848331,1.1241324515 H,0,-3.3713967431,-0.2606704083,-0.9508873318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0968 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5369 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5369 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0968 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(6,16) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(6,17) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5129 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.0998 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.2747 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.0978 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.274 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.4365 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5158 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.097 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.2769 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.0942 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.2739 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.4377 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5079 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.2793 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 109.0997 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.274 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.0977 calculate D2E/DX2 analytically ! ! A18 A(7,3,18) 106.4372 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.5124 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.0976 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.2746 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.0998 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.275 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.4363 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5159 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 110.2771 calculate D2E/DX2 analytically ! ! A27 A(4,5,15) 109.097 calculate D2E/DX2 analytically ! ! A28 A(6,5,14) 110.2733 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 109.0944 calculate D2E/DX2 analytically ! ! A30 A(14,5,15) 106.4377 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.5087 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 109.0979 calculate D2E/DX2 analytically ! ! A33 A(1,6,17) 110.2734 calculate D2E/DX2 analytically ! ! A34 A(5,6,16) 109.0997 calculate D2E/DX2 analytically ! ! A35 A(5,6,17) 110.2788 calculate D2E/DX2 analytically ! ! A36 A(16,6,17) 106.4375 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.6193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 65.9509 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -177.4882 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 65.9554 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -173.4743 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -56.9134 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -177.4847 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -56.9145 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 59.6464 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.6141 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -65.959 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) 177.4819 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -65.9618 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,16) 173.4651 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,17) 56.906 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 177.48 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,16) 56.9069 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,17) -59.6523 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.6184 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 177.4837 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) -65.9531 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -65.9535 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 56.9118 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,18) 173.475 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 177.489 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -59.6458 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,18) 56.9175 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.617 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 65.9584 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -177.4833 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) -177.4853 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,12) -56.9099 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,13) 59.6484 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) 65.9556 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,12) -173.469 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,13) -56.9107 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.6202 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) 177.4886 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,15) -65.9503 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) -65.9539 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,14) 56.9145 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,15) 173.4755 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,6) 177.4863 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,14) -59.6453 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,15) 56.9158 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.6164 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,16) 65.9557 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,17) -177.481 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) -177.487 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,16) -56.9149 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,17) 59.6484 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,1) 65.9557 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,16) -173.4723 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,17) -56.909 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -5.204762 -2.187844 -0.006765 2 6 0 -3.667867 -2.186159 -0.011918 3 6 0 -3.105746 -0.755774 -0.005688 4 6 0 -3.666281 0.064813 1.166646 5 6 0 -5.203175 0.063146 1.171794 6 6 0 -5.765317 -1.367232 1.165544 7 1 0 -2.009983 -0.778133 0.035674 8 1 0 -3.304548 -2.719293 0.878494 9 1 0 -3.290075 -2.739181 -0.880454 10 1 0 -5.568206 -1.759499 -0.952031 11 1 0 -5.583557 -3.216327 0.033821 12 1 0 -3.302845 -0.363573 2.111897 13 1 0 -3.287469 1.093291 1.126102 14 1 0 -5.580967 0.616154 2.040340 15 1 0 -5.566484 0.596300 0.281391 16 1 0 -5.499716 -1.862335 2.110757 17 1 0 -6.861077 -1.344848 1.124132 18 1 0 -3.371397 -0.260670 -0.950887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536905 0.000000 3 C 2.541002 1.536886 0.000000 4 C 2.969559 2.540844 1.536856 0.000000 5 C 2.540858 2.969464 2.540925 1.536904 0.000000 6 C 1.536858 2.540935 2.969677 2.541005 1.536888 7 H 3.492234 2.175633 1.096771 2.175540 3.492133 8 H 2.162622 1.099575 2.162569 2.822256 3.381239 9 H 2.175623 1.096775 2.175568 3.492066 3.965439 10 H 1.099590 2.162669 2.822540 3.381452 2.822395 11 H 1.096773 2.175593 3.492195 3.965491 3.492079 12 H 3.381417 2.822348 2.162599 1.099591 2.162669 13 H 3.965507 3.492074 2.175549 1.096772 2.175595 14 H 3.492072 3.965434 3.492153 2.175625 1.096775 15 H 2.822292 3.381251 2.822366 2.162621 1.099575 16 H 2.162603 2.822460 3.381554 2.822540 2.162653 17 H 2.175534 3.492135 3.965604 3.492231 2.175629 18 H 2.822515 2.162652 1.099591 2.162601 2.822418 6 7 8 9 10 6 C 0.000000 7 H 3.965624 0.000000 8 H 2.822384 2.480796 0.000000 9 H 3.492159 2.514684 1.759120 0.000000 10 H 2.162603 3.820940 3.065317 2.480883 0.000000 11 H 2.175542 4.326109 2.480805 2.514683 1.759116 12 H 2.822531 2.480737 2.659080 3.820712 4.058093 13 H 3.492200 2.514604 3.820655 4.325981 4.202238 14 H 2.175562 4.326043 4.202045 5.003748 3.820755 15 H 2.162573 3.820752 4.057838 4.202066 2.659158 16 H 1.099590 4.202345 2.659250 3.820827 3.065279 17 H 1.096772 5.003901 3.820777 4.326036 2.480707 18 H 3.381511 1.759124 3.065278 2.480844 2.659409 11 12 13 14 15 11 H 0.000000 12 H 4.202172 0.000000 13 H 5.003789 1.759114 0.000000 14 H 4.325972 2.480892 2.514682 0.000000 15 H 3.820695 3.065318 2.480816 1.759120 0.000000 16 H 2.480722 2.659423 3.820904 2.480820 3.065278 17 H 2.514611 3.820942 4.326107 2.514687 2.480775 18 H 3.820891 3.065279 2.480754 3.820793 2.659195 16 17 18 16 H 0.000000 17 H 1.759126 0.000000 18 H 4.058169 4.202264 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.050835 -1.023645 -0.229069 2 6 0 0.361131 -1.421807 0.229076 3 6 0 1.411988 -0.398184 -0.229088 4 6 0 1.050835 1.023636 0.229085 5 6 0 -0.361122 1.421811 -0.229072 6 6 0 -1.411993 0.398189 0.229067 7 1 0 2.403939 -0.677888 0.146018 8 1 0 0.377968 -1.487935 1.326532 9 1 0 0.614856 -2.420749 -0.145964 10 1 0 -1.099828 -1.071341 -1.326531 11 1 0 -1.789048 -1.742822 0.146079 12 1 0 1.099808 1.071294 1.326550 13 1 0 1.789056 1.742828 -0.146020 14 1 0 -0.614854 2.420746 0.145982 15 1 0 -0.377944 1.487957 -1.326526 16 1 0 -1.477802 0.416725 1.326530 17 1 0 -2.403927 0.677886 -0.146092 18 1 0 1.477749 -0.416701 -1.326555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2826953 4.2821895 2.4422979 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9928027523 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\Cyclohexane_Chair_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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. SCF Done: E(RB3LYP) = -235.897165022 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 150 NOA= 24 NOB= 24 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862013. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.31D-15 1.75D-09 XBig12= 3.87D+01 3.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.31D-15 1.75D-09 XBig12= 1.36D+00 4.31D-01. 54 vectors produced by pass 2 Test12= 5.31D-15 1.75D-09 XBig12= 8.89D-03 2.47D-02. 54 vectors produced by pass 3 Test12= 5.31D-15 1.75D-09 XBig12= 8.63D-06 6.38D-04. 54 vectors produced by pass 4 Test12= 5.31D-15 1.75D-09 XBig12= 4.31D-09 1.49D-05. 22 vectors produced by pass 5 Test12= 5.31D-15 1.75D-09 XBig12= 2.05D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 5.31D-15 1.75D-09 XBig12= 1.20D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 295 with 57 vectors. Isotropic polarizability for W= 0.000000 62.06 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) (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) (A) (A) (A) (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 -- -10.17381 -10.17372 -10.17371 -10.17351 -10.17351 Alpha occ. eigenvalues -- -10.17339 -0.81986 -0.73173 -0.73171 -0.59920 Alpha occ. eigenvalues -- -0.59920 -0.54253 -0.47068 -0.43451 -0.42749 Alpha occ. eigenvalues -- -0.42747 -0.37042 -0.37040 -0.36397 -0.33412 Alpha occ. eigenvalues -- -0.33411 -0.30890 -0.29202 -0.29201 Alpha virt. eigenvalues -- 0.08774 0.11360 0.13611 0.13613 0.16498 Alpha virt. eigenvalues -- 0.17371 0.17372 0.17440 0.18690 0.18692 Alpha virt. eigenvalues -- 0.18817 0.18817 0.24005 0.24006 0.25336 Alpha virt. eigenvalues -- 0.27897 0.27897 0.29228 0.51455 0.52031 Alpha virt. eigenvalues -- 0.53956 0.53957 0.54318 0.57356 0.57357 Alpha virt. eigenvalues -- 0.64085 0.64087 0.67089 0.71897 0.71898 Alpha virt. eigenvalues -- 0.72532 0.74298 0.80273 0.80274 0.84431 Alpha virt. eigenvalues -- 0.84432 0.84925 0.87496 0.88981 0.88985 Alpha virt. eigenvalues -- 0.90936 0.90937 0.94334 0.94929 0.94930 Alpha virt. eigenvalues -- 0.98218 1.00861 1.13976 1.13978 1.27855 Alpha virt. eigenvalues -- 1.27857 1.36084 1.36093 1.44903 1.53038 Alpha virt. eigenvalues -- 1.60532 1.60533 1.61521 1.61868 1.70575 Alpha virt. eigenvalues -- 1.70580 1.78047 1.85832 1.85834 1.85916 Alpha virt. eigenvalues -- 1.85919 1.89883 1.93935 1.93939 1.95393 Alpha virt. eigenvalues -- 2.11503 2.12088 2.12092 2.13437 2.13439 Alpha virt. eigenvalues -- 2.15013 2.16001 2.16002 2.23512 2.27932 Alpha virt. eigenvalues -- 2.27933 2.31292 2.34989 2.34990 2.35954 Alpha virt. eigenvalues -- 2.37004 2.37010 2.45485 2.47300 2.47301 Alpha virt. eigenvalues -- 2.51095 2.55249 2.60669 2.60669 2.63358 Alpha virt. eigenvalues -- 2.63360 2.75231 2.75233 2.81543 2.81672 Alpha virt. eigenvalues -- 2.81675 2.86722 2.88991 2.88993 2.90139 Alpha virt. eigenvalues -- 2.91210 2.94607 2.94608 3.19527 3.29502 Alpha virt. eigenvalues -- 3.29504 3.30530 3.33733 3.33735 3.46856 Alpha virt. eigenvalues -- 3.46858 3.47528 3.52808 3.52809 3.60273 Alpha virt. eigenvalues -- 4.28194 4.43318 4.43321 4.72037 4.73922 Alpha virt. eigenvalues -- 4.73923 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17381 -10.17372 -10.17371 -10.17351 -10.17351 1 1 C 1S 0.40577 -0.46965 -0.32890 -0.46026 -0.34203 2 2S 0.02009 -0.02368 -0.01658 -0.02369 -0.01761 3 2PX -0.00008 -0.00001 -0.00011 -0.00002 -0.00014 4 2PY -0.00007 -0.00010 0.00003 -0.00013 0.00002 5 2PZ -0.00003 0.00003 0.00002 0.00009 0.00006 6 3S -0.00387 0.00728 0.00511 0.01343 0.00999 7 3PX 0.00040 -0.00059 0.00152 0.00284 0.00024 8 3PY 0.00039 0.00124 -0.00112 0.00097 0.00264 9 3PZ -0.00009 -0.00008 -0.00005 0.00051 0.00038 10 4XX -0.00386 0.00429 0.00294 0.00382 0.00293 11 4YY -0.00387 0.00424 0.00303 0.00391 0.00281 12 4ZZ -0.00375 0.00408 0.00286 0.00381 0.00283 13 4XY 0.00014 -0.00015 -0.00010 0.00000 0.00000 14 4XZ -0.00007 0.00007 -0.00001 0.00001 0.00008 15 4YZ -0.00007 0.00002 0.00007 0.00008 -0.00001 16 2 C 1S 0.40572 -0.51953 0.24328 0.52649 -0.22661 17 2S 0.02009 -0.02620 0.01227 0.02710 -0.01167 18 2PX 0.00003 -0.00003 -0.00012 0.00002 0.00014 19 2PY -0.00010 -0.00009 0.00001 0.00013 -0.00002 20 2PZ 0.00003 -0.00004 0.00002 0.00010 -0.00004 21 3S -0.00388 0.00806 -0.00378 -0.01536 0.00662 22 3PX -0.00014 0.00081 0.00205 0.00159 0.00159 23 3PY 0.00054 0.00071 0.00028 -0.00279 0.00178 24 3PZ 0.00009 0.00009 -0.00004 0.00058 -0.00025 25 4XX -0.00397 0.00485 -0.00224 -0.00441 0.00193 26 4YY -0.00376 0.00458 -0.00217 -0.00443 0.00187 27 4ZZ -0.00375 0.00451 -0.00211 -0.00436 0.00188 28 4XY -0.00007 0.00005 -0.00009 -0.00003 -0.00007 29 4XZ -0.00003 0.00004 0.00005 0.00001 0.00008 30 4YZ 0.00010 -0.00006 0.00005 0.00008 -0.00001 31 3 C 1S 0.40431 -0.04946 0.57081 -0.06664 0.57006 32 2S 0.02002 -0.00249 0.02878 -0.00343 0.02935 33 2PX 0.00010 -0.00002 -0.00009 -0.00002 -0.00013 34 2PY -0.00003 -0.00012 0.00001 -0.00014 0.00002 35 2PZ -0.00003 0.00000 -0.00004 0.00001 -0.00011 36 3S -0.00384 0.00077 -0.00884 0.00194 -0.01662 37 3PX -0.00054 0.00057 0.00057 -0.00096 0.00316 38 3PY 0.00015 0.00219 0.00004 -0.00195 -0.00115 39 3PZ -0.00008 -0.00001 0.00010 0.00007 -0.00063 40 4XX -0.00375 0.00047 -0.00505 0.00052 -0.00479 41 4YY -0.00396 0.00043 -0.00532 0.00060 -0.00479 42 4ZZ -0.00374 0.00043 -0.00496 0.00055 -0.00473 43 4XY -0.00007 0.00006 -0.00009 -0.00007 -0.00001 44 4XZ 0.00010 -0.00002 0.00007 0.00001 0.00008 45 4YZ -0.00003 -0.00006 -0.00003 0.00008 -0.00001 46 4 C 1S 0.40527 0.46960 0.32932 -0.46035 -0.34168 47 2S 0.02007 0.02368 0.01660 -0.02370 -0.01759 48 2PX 0.00008 -0.00001 -0.00011 0.00002 0.00014 49 2PY 0.00007 -0.00010 0.00003 0.00013 -0.00002 50 2PZ 0.00003 0.00003 0.00002 -0.00009 -0.00006 51 3S -0.00387 -0.00728 -0.00511 0.01343 0.00998 52 3PX -0.00040 -0.00059 0.00152 -0.00284 -0.00024 53 3PY -0.00038 0.00124 -0.00112 -0.00097 -0.00264 54 3PZ 0.00009 -0.00008 -0.00005 -0.00051 -0.00038 55 4XX -0.00386 -0.00429 -0.00294 0.00382 0.00293 56 4YY -0.00386 -0.00424 -0.00304 0.00391 0.00281 57 4ZZ -0.00375 -0.00408 -0.00286 0.00382 0.00283 58 4XY 0.00014 0.00015 0.00010 0.00000 0.00000 59 4XZ -0.00007 -0.00007 0.00001 0.00001 0.00008 60 4YZ -0.00007 -0.00002 -0.00007 0.00008 -0.00001 61 5 C 1S 0.40578 0.51977 -0.24269 0.52630 -0.22712 62 2S 0.02009 0.02621 -0.01224 0.02709 -0.01169 63 2PX -0.00003 -0.00003 -0.00012 -0.00002 -0.00014 64 2PY 0.00010 -0.00009 0.00001 -0.00013 0.00002 65 2PZ -0.00003 -0.00004 0.00002 -0.00010 0.00004 66 3S -0.00388 -0.00806 0.00377 -0.01536 0.00663 67 3PX 0.00014 0.00081 0.00205 -0.00159 -0.00159 68 3PY -0.00054 0.00071 0.00028 0.00279 -0.00178 69 3PZ -0.00009 0.00009 -0.00004 -0.00058 0.00025 70 4XX -0.00397 -0.00485 0.00224 -0.00441 0.00194 71 4YY -0.00376 -0.00458 0.00217 -0.00443 0.00187 72 4ZZ -0.00375 -0.00452 0.00211 -0.00436 0.00188 73 4XY -0.00007 -0.00005 0.00009 -0.00003 -0.00007 74 4XZ -0.00003 -0.00004 -0.00005 0.00001 0.00008 75 4YZ 0.00010 0.00006 -0.00005 0.00008 -0.00001 76 6 C 1S 0.40488 0.04970 -0.57058 -0.06643 0.57023 77 2S 0.02005 0.00251 -0.02877 -0.00342 0.02935 78 2PX -0.00010 -0.00002 -0.00009 0.00002 0.00013 79 2PY 0.00003 -0.00012 0.00001 0.00014 -0.00002 80 2PZ 0.00003 0.00000 -0.00004 -0.00001 0.00011 81 3S -0.00385 -0.00077 0.00885 0.00194 -0.01663 82 3PX 0.00054 0.00057 0.00057 0.00096 -0.00316 83 3PY -0.00015 0.00219 0.00004 0.00195 0.00115 84 3PZ 0.00008 -0.00001 0.00010 -0.00007 0.00063 85 4XX -0.00376 -0.00047 0.00504 0.00052 -0.00479 86 4YY -0.00396 -0.00043 0.00532 0.00060 -0.00479 87 4ZZ -0.00375 -0.00043 0.00496 0.00055 -0.00473 88 4XY -0.00007 -0.00006 0.00009 -0.00007 -0.00001 89 4XZ 0.00010 0.00002 -0.00007 0.00001 0.00008 90 4YZ -0.00003 0.00006 0.00003 0.00008 -0.00001 91 7 H 1S -0.00014 0.00001 -0.00013 0.00000 0.00001 92 2S 0.00126 -0.00009 0.00107 -0.00009 0.00081 93 3PX 0.00004 -0.00001 0.00015 -0.00001 0.00016 94 3PY -0.00001 0.00001 -0.00004 0.00004 -0.00004 95 3PZ 0.00007 -0.00001 0.00009 -0.00001 0.00013 96 8 H 1S -0.00019 0.00009 -0.00004 0.00030 -0.00013 97 2S 0.00091 -0.00168 0.00078 0.00167 -0.00072 98 3PX 0.00000 0.00002 -0.00001 0.00000 0.00008 99 3PY 0.00001 -0.00009 0.00004 0.00013 -0.00004 100 3PZ 0.00006 -0.00011 0.00005 0.00016 -0.00007 101 9 H 1S -0.00014 0.00012 -0.00006 0.00001 -0.00001 102 2S 0.00126 -0.00098 0.00046 0.00075 -0.00032 103 3PX 0.00001 -0.00003 0.00002 0.00002 -0.00005 104 3PY -0.00004 0.00014 -0.00006 -0.00016 0.00006 105 3PZ -0.00007 0.00008 -0.00004 -0.00012 0.00005 106 10 H 1S -0.00019 0.00009 0.00006 -0.00026 -0.00019 107 2S 0.00091 -0.00151 -0.00106 -0.00146 -0.00109 108 3PX 0.00001 -0.00006 -0.00004 -0.00005 -0.00010 109 3PY 0.00001 -0.00006 -0.00004 -0.00011 -0.00002 110 3PZ -0.00006 0.00010 0.00007 0.00014 0.00010 111 11 H 1S -0.00014 0.00011 0.00008 -0.00001 -0.00001 112 2S 0.00126 -0.00088 -0.00062 -0.00065 -0.00048 113 3PX -0.00003 0.00009 0.00006 0.00008 0.00009 114 3PY -0.00003 0.00009 0.00006 0.00011 0.00005 115 3PZ 0.00007 -0.00007 -0.00005 -0.00010 -0.00008 116 12 H 1S -0.00019 -0.00009 -0.00006 -0.00026 -0.00019 117 2S 0.00091 0.00151 0.00106 -0.00146 -0.00109 118 3PX -0.00001 -0.00006 -0.00004 0.00005 0.00010 119 3PY -0.00001 -0.00006 -0.00004 0.00011 0.00002 120 3PZ 0.00006 0.00010 0.00007 -0.00014 -0.00010 121 13 H 1S -0.00014 -0.00011 -0.00008 -0.00001 -0.00001 122 2S 0.00126 0.00088 0.00062 -0.00065 -0.00048 123 3PX 0.00003 0.00009 0.00006 -0.00008 -0.00009 124 3PY 0.00003 0.00009 0.00006 -0.00011 -0.00005 125 3PZ -0.00007 -0.00007 -0.00005 0.00010 0.00008 126 14 H 1S -0.00014 -0.00012 0.00006 0.00001 -0.00001 127 2S 0.00126 0.00098 -0.00046 0.00075 -0.00032 128 3PX -0.00001 -0.00003 0.00002 -0.00002 0.00005 129 3PY 0.00004 0.00014 -0.00006 0.00016 -0.00006 130 3PZ 0.00007 0.00008 -0.00004 0.00012 -0.00005 131 15 H 1S -0.00019 -0.00009 0.00004 0.00030 -0.00013 132 2S 0.00091 0.00168 -0.00078 0.00167 -0.00072 133 3PX 0.00000 0.00002 -0.00001 0.00000 -0.00008 134 3PY -0.00001 -0.00009 0.00004 -0.00013 0.00004 135 3PZ -0.00006 -0.00011 0.00005 -0.00016 0.00007 136 16 H 1S -0.00019 -0.00001 0.00010 -0.00004 0.00032 137 2S 0.00090 0.00016 -0.00184 -0.00021 0.00181 138 3PX 0.00001 0.00001 -0.00009 0.00000 0.00013 139 3PY 0.00000 -0.00001 0.00003 0.00007 -0.00003 140 3PZ 0.00006 0.00001 -0.00012 -0.00002 0.00017 141 17 H 1S -0.00014 -0.00001 0.00013 0.00000 0.00001 142 2S 0.00126 0.00009 -0.00107 -0.00009 0.00081 143 3PX -0.00004 -0.00001 0.00015 0.00001 -0.00016 144 3PY 0.00001 0.00001 -0.00004 -0.00004 0.00004 145 3PZ -0.00007 -0.00001 0.00009 0.00001 -0.00013 146 18 H 1S -0.00019 0.00001 -0.00010 -0.00004 0.00032 147 2S 0.00090 -0.00016 0.00184 -0.00021 0.00181 148 3PX -0.00001 0.00001 -0.00009 0.00000 -0.00013 149 3PY 0.00000 -0.00001 0.00003 -0.00007 0.00003 150 3PZ -0.00006 0.00001 -0.00012 0.00002 -0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -10.17339 -0.81986 -0.73173 -0.73171 -0.59920 1 1 C 1S 0.40504 -0.08801 -0.09227 -0.08136 0.06638 2 2S 0.02030 0.16542 0.17697 0.15606 -0.13369 3 2PX -0.00004 0.02882 -0.03652 0.04886 0.10406 4 2PY -0.00003 0.02809 0.04488 -0.04364 -0.04568 5 2PZ 0.00003 0.01538 0.01081 0.00953 0.01789 6 3S -0.01038 0.12093 0.14884 0.13125 -0.12897 7 3PX -0.00051 0.00565 -0.00576 0.00993 0.03098 8 3PY -0.00050 0.00550 0.00929 -0.00722 -0.01250 9 3PZ -0.00079 0.00354 0.00159 0.00140 0.00633 10 4XX -0.00344 -0.00024 -0.00749 0.00334 0.00930 11 4YY -0.00344 -0.00014 0.00249 -0.00776 -0.00039 12 4ZZ -0.00347 -0.00565 -0.00465 -0.00410 0.00124 13 4XY 0.00004 -0.00211 -0.00224 -0.00228 -0.00253 14 4XZ 0.00000 0.00177 -0.00129 0.00300 0.00475 15 4YZ 0.00000 0.00172 0.00285 -0.00173 -0.00275 16 2 C 1S -0.40501 -0.08800 0.02433 -0.12059 -0.10491 17 2S -0.02029 0.16542 -0.04667 0.23130 0.21131 18 2PX -0.00001 -0.00990 -0.08245 -0.01836 0.03641 19 2PY 0.00005 0.03901 -0.02234 0.00228 -0.06030 20 2PZ 0.00003 -0.01537 0.00285 -0.01412 0.02828 21 3S 0.01038 0.12092 -0.03924 0.19453 0.20384 22 3PX -0.00017 -0.00194 -0.01517 -0.00385 0.01099 23 3PY 0.00069 0.00764 -0.00449 0.00220 -0.01917 24 3PZ -0.00079 -0.00354 0.00042 -0.00208 0.01001 25 4XX 0.00347 0.00142 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0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21805 132 2S 0.12386 0.18425 133 3PX 0.00000 0.00000 0.00014 134 3PY 0.00000 0.00000 0.00000 0.00015 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 136 16 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 137 2S 0.00044 0.00547 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00001 -0.00072 0.00000 0.00000 0.00000 142 2S -0.00061 -0.00346 -0.00003 0.00000 -0.00001 143 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00035 0.00000 0.00000 0.00000 147 2S 0.00035 0.00451 0.00000 0.00001 0.00000 148 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21805 137 2S 0.12386 0.18425 138 3PX 0.00000 0.00000 0.00015 139 3PY 0.00000 0.00000 0.00000 0.00014 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 141 17 H 1S -0.00046 -0.00761 0.00006 0.00000 0.00005 142 2S -0.00730 -0.02342 0.00025 0.00002 0.00002 143 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00010 0.00037 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00018 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 17 H 1S 0.21928 142 2S 0.12401 0.17933 143 3PX 0.00000 0.00000 0.00039 144 3PY 0.00000 0.00000 0.00000 0.00016 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 H 1S 0.21805 147 2S 0.12387 0.18425 148 3PX 0.00000 0.00000 0.00015 149 3PY 0.00000 0.00000 0.00000 0.00014 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68393 3 2PX 0.69608 4 2PY 0.69573 5 2PZ 0.70289 6 3S 0.58580 7 3PX 0.25782 8 3PY 0.25666 9 3PZ 0.30043 10 4XX -0.00574 11 4YY -0.00571 12 4ZZ -0.00541 13 4XY 0.01024 14 4XZ 0.00431 15 4YZ 0.00434 16 2 C 1S 1.99223 17 2S 0.68394 18 2PX 0.68965 19 2PY 0.70214 20 2PZ 0.70290 21 3S 0.58579 22 3PX 0.23806 23 3PY 0.27642 24 3PZ 0.30042 25 4XX -0.00429 26 4YY -0.00505 27 4ZZ -0.00541 28 4XY 0.00813 29 4XZ 0.00481 30 4YZ 0.00384 31 3 C 1S 1.99223 32 2S 0.68393 33 2PX 0.70195 34 2PY 0.68986 35 2PZ 0.70289 36 3S 0.58579 37 3PX 0.27584 38 3PY 0.23863 39 3PZ 0.30043 40 4XX -0.00510 41 4YY -0.00436 42 4ZZ -0.00541 43 4XY 0.00825 44 4XZ 0.00385 45 4YZ 0.00480 46 4 C 1S 1.99223 47 2S 0.68393 48 2PX 0.69608 49 2PY 0.69573 50 2PZ 0.70289 51 3S 0.58579 52 3PX 0.25782 53 3PY 0.25666 54 3PZ 0.30043 55 4XX -0.00574 56 4YY -0.00571 57 4ZZ -0.00541 58 4XY 0.01024 59 4XZ 0.00431 60 4YZ 0.00434 61 5 C 1S 1.99223 62 2S 0.68394 63 2PX 0.68965 64 2PY 0.70214 65 2PZ 0.70290 66 3S 0.58579 67 3PX 0.23806 68 3PY 0.27642 69 3PZ 0.30042 70 4XX -0.00429 71 4YY -0.00505 72 4ZZ -0.00541 73 4XY 0.00813 74 4XZ 0.00481 75 4YZ 0.00384 76 6 C 1S 1.99223 77 2S 0.68393 78 2PX 0.70195 79 2PY 0.68985 80 2PZ 0.70289 81 3S 0.58579 82 3PX 0.27584 83 3PY 0.23863 84 3PZ 0.30043 85 4XX -0.00510 86 4YY -0.00436 87 4ZZ -0.00541 88 4XY 0.00825 89 4XZ 0.00386 90 4YZ 0.00480 91 7 H 1S 0.53628 92 2S 0.36587 93 3PX 0.00641 94 3PY 0.00255 95 3PZ 0.00291 96 8 H 1S 0.53470 97 2S 0.36589 98 3PX 0.00224 99 3PY 0.00238 100 3PZ 0.00718 101 9 H 1S 0.53628 102 2S 0.36588 103 3PX 0.00249 104 3PY 0.00647 105 3PZ 0.00291 106 10 H 1S 0.53470 107 2S 0.36590 108 3PX 0.00231 109 3PY 0.00231 110 3PZ 0.00718 111 11 H 1S 0.53628 112 2S 0.36588 113 3PX 0.00454 114 3PY 0.00442 115 3PZ 0.00291 116 12 H 1S 0.53470 117 2S 0.36590 118 3PX 0.00231 119 3PY 0.00231 120 3PZ 0.00718 121 13 H 1S 0.53628 122 2S 0.36588 123 3PX 0.00454 124 3PY 0.00442 125 3PZ 0.00291 126 14 H 1S 0.53628 127 2S 0.36588 128 3PX 0.00249 129 3PY 0.00647 130 3PZ 0.00291 131 15 H 1S 0.53470 132 2S 0.36589 133 3PX 0.00224 134 3PY 0.00238 135 3PZ 0.00718 136 16 H 1S 0.53470 137 2S 0.36590 138 3PX 0.00238 139 3PY 0.00224 140 3PZ 0.00718 141 17 H 1S 0.53628 142 2S 0.36587 143 3PX 0.00641 144 3PY 0.00255 145 3PZ 0.00291 146 18 H 1S 0.53470 147 2S 0.36590 148 3PX 0.00238 149 3PY 0.00224 150 3PZ 0.00718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901245 0.383169 -0.043128 -0.014283 -0.043142 0.383168 2 C 0.383169 4.901234 0.383159 -0.043142 -0.014288 -0.043122 3 C -0.043128 0.383159 4.901246 0.383168 -0.043122 -0.014284 4 C -0.014283 -0.043142 0.383168 4.901245 0.383169 -0.043128 5 C -0.043142 -0.014288 -0.043122 0.383169 4.901234 0.383159 6 C 0.383168 -0.043122 -0.014284 -0.043128 0.383159 4.901246 7 H 0.004756 -0.032602 0.375860 -0.032610 0.004757 0.000204 8 H -0.041173 0.380133 -0.041177 -0.005345 -0.000891 -0.005343 9 H -0.032605 0.375854 -0.032611 0.004758 0.000204 0.004756 10 H 0.380136 -0.041170 -0.005342 -0.000890 -0.005344 -0.041173 11 H 0.375858 -0.032605 0.004756 0.000204 0.004758 -0.032611 12 H -0.000890 -0.005345 -0.041174 0.380135 -0.041170 -0.005342 13 H 0.000204 0.004758 -0.032611 0.375858 -0.032605 0.004756 14 H 0.004758 0.000204 0.004756 -0.032605 0.375854 -0.032611 15 H -0.005344 -0.000891 -0.005343 -0.041173 0.380133 -0.041176 16 H -0.041173 -0.005344 -0.000890 -0.005343 -0.041170 0.380134 17 H -0.032610 0.004757 0.000204 0.004756 -0.032602 0.375860 18 H -0.005343 -0.041170 0.380133 -0.041173 -0.005345 -0.000890 7 8 9 10 11 12 1 C 0.004756 -0.041173 -0.032605 0.380136 0.375858 -0.000890 2 C -0.032602 0.380133 0.375854 -0.041170 -0.032605 -0.005345 3 C 0.375860 -0.041177 -0.032611 -0.005342 0.004756 -0.041174 4 C -0.032610 -0.005345 0.004758 -0.000890 0.000204 0.380135 5 C 0.004757 -0.000891 0.000204 -0.005344 0.004758 -0.041170 6 C 0.000204 -0.005343 0.004756 -0.041173 -0.032611 -0.005342 7 H 0.647369 -0.004886 -0.002738 -0.000047 -0.000176 -0.004887 8 H -0.004886 0.650758 -0.038007 0.006344 -0.004885 0.005226 9 H -0.002738 -0.038007 0.647379 -0.004884 -0.002739 -0.000047 10 H -0.000047 0.006344 -0.004884 0.650752 -0.038009 0.000187 11 H -0.000176 -0.004885 -0.002739 -0.038009 0.647376 -0.000029 12 H -0.004887 0.005226 -0.000047 0.000187 -0.000029 0.650753 13 H -0.002738 -0.000047 -0.000176 -0.000029 0.000012 -0.038009 14 H -0.000176 -0.000029 0.000012 -0.000047 -0.000176 -0.004884 15 H -0.000047 0.000187 -0.000029 0.005226 -0.000047 0.006344 16 H -0.000029 0.005225 -0.000047 0.006345 -0.004887 0.005223 17 H 0.000012 -0.000047 -0.000176 -0.004888 -0.002738 -0.000047 18 H -0.038010 0.006344 -0.004884 0.005223 -0.000047 0.006345 13 14 15 16 17 18 1 C 0.000204 0.004758 -0.005344 -0.041173 -0.032610 -0.005343 2 C 0.004758 0.000204 -0.000891 -0.005344 0.004757 -0.041170 3 C -0.032611 0.004756 -0.005343 -0.000890 0.000204 0.380133 4 C 0.375858 -0.032605 -0.041173 -0.005343 0.004756 -0.041173 5 C -0.032605 0.375854 0.380133 -0.041170 -0.032602 -0.005345 6 C 0.004756 -0.032611 -0.041176 0.380134 0.375860 -0.000890 7 H -0.002738 -0.000176 -0.000047 -0.000029 0.000012 -0.038010 8 H -0.000047 -0.000029 0.000187 0.005225 -0.000047 0.006344 9 H -0.000176 0.000012 -0.000029 -0.000047 -0.000176 -0.004884 10 H -0.000029 -0.000047 0.005226 0.006345 -0.004888 0.005223 11 H 0.000012 -0.000176 -0.000047 -0.004887 -0.002738 -0.000047 12 H -0.038009 -0.004884 0.006344 0.005223 -0.000047 0.006345 13 H 0.647376 -0.002739 -0.004885 -0.000047 -0.000176 -0.004886 14 H -0.002739 0.647379 -0.038007 -0.004885 -0.002738 -0.000047 15 H -0.004885 -0.038007 0.650757 0.006344 -0.004886 0.005225 16 H -0.000047 -0.004885 0.006344 0.650755 -0.038009 0.000187 17 H -0.000176 -0.002738 -0.004886 -0.038009 0.647369 -0.000029 18 H -0.004886 -0.000047 0.005225 0.000187 -0.000029 0.650756 Mulliken charges: 1 1 C -0.173602 2 C -0.173588 3 C -0.173601 4 C -0.173601 5 C -0.173588 6 C -0.173602 7 H 0.085988 8 H 0.087613 9 H 0.085981 10 H 0.087612 11 H 0.085986 12 H 0.087611 13 H 0.085985 14 H 0.085981 15 H 0.087613 16 H 0.087612 17 H 0.085988 18 H 0.087611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000004 2 C 0.000006 3 C -0.000002 4 C -0.000004 5 C 0.000006 6 C -0.000002 APT charges: 1 1 C 0.116144 2 C 0.116027 3 C 0.116019 4 C 0.116143 5 C 0.116027 6 C 0.116020 7 H -0.061976 8 H -0.054086 9 H -0.061985 10 H -0.054075 11 H -0.061977 12 H -0.054075 13 H -0.061977 14 H -0.061985 15 H -0.054086 16 H -0.054090 17 H -0.061977 18 H -0.054090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000092 2 C -0.000045 3 C -0.000047 4 C 0.000091 5 C -0.000045 6 C -0.000046 Electronic spatial extent (au): = 594.6063 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= -40.0033 YY= -40.0046 ZZ= -39.5108 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1638 YY= -0.1650 ZZ= 0.3288 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.0387 YYYY= -358.0046 ZZZZ= -98.1118 XXXY= 0.0003 XXXZ= 1.5048 YYYX= -0.0007 YYYZ= 1.6270 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -119.3411 XXZZ= -77.7016 YYZZ= -77.6962 XXYZ= -1.6272 YYXZ= -1.5041 ZZXY= 0.0002 N-N= 2.549928027523D+02 E-N=-1.054712579095D+03 KE= 2.335009132259D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.173808 15.879305 2 O -10.173715 15.883868 3 O -10.173715 15.883867 4 O -10.173510 15.890669 5 O -10.173510 15.890668 6 O -10.173392 15.889101 7 O -0.819859 1.287566 8 O -0.731732 1.395927 9 O -0.731714 1.395922 10 O -0.599205 1.365198 11 O -0.599197 1.365189 12 O -0.542532 1.114663 13 O -0.470680 0.902014 14 O -0.434506 1.038610 15 O -0.427487 0.966666 16 O -0.427475 0.966693 17 O -0.370420 1.151680 18 O -0.370399 1.151671 19 O -0.363971 1.312758 20 O -0.334118 1.130435 21 O -0.334115 1.130494 22 O -0.308900 1.075016 23 O -0.292024 1.341229 24 O -0.292012 1.341246 25 V 0.087735 0.901151 26 V 0.113596 0.812660 27 V 0.136113 0.951323 28 V 0.136126 0.951331 29 V 0.164983 0.849764 30 V 0.173712 1.212703 31 V 0.173724 1.212222 32 V 0.174396 0.911769 33 V 0.186903 1.107307 34 V 0.186921 1.107026 35 V 0.188167 1.105598 36 V 0.188173 1.105619 37 V 0.240048 1.336910 38 V 0.240059 1.336950 39 V 0.253359 1.651439 40 V 0.278966 1.466633 41 V 0.278970 1.466647 42 V 0.292278 1.485584 43 V 0.514554 1.640203 44 V 0.520314 1.825302 45 V 0.539556 1.670718 46 V 0.539570 1.670737 47 V 0.543180 1.701937 48 V 0.573564 1.739688 49 V 0.573568 1.739679 50 V 0.640854 2.633478 51 V 0.640873 2.633664 52 V 0.670891 2.794540 53 V 0.718972 2.622306 54 V 0.718982 2.622318 55 V 0.725317 2.266593 56 V 0.742975 2.649697 57 V 0.802726 2.221265 58 V 0.802743 2.221411 59 V 0.844310 2.464498 60 V 0.844323 2.464507 61 V 0.849245 2.434426 62 V 0.874958 2.599618 63 V 0.889815 2.160559 64 V 0.889848 2.160402 65 V 0.909358 2.457670 66 V 0.909374 2.457690 67 V 0.943339 2.599609 68 V 0.949291 2.569313 69 V 0.949296 2.569294 70 V 0.982185 2.158149 71 V 1.008613 2.087876 72 V 1.139758 2.140584 73 V 1.139780 2.140522 74 V 1.278555 2.319904 75 V 1.278573 2.319926 76 V 1.360841 2.430811 77 V 1.360926 2.430946 78 V 1.449030 2.458908 79 V 1.530376 2.435703 80 V 1.605315 2.602439 81 V 1.605330 2.602457 82 V 1.615208 2.654581 83 V 1.618681 2.639628 84 V 1.705749 2.682267 85 V 1.705800 2.682323 86 V 1.780472 3.051925 87 V 1.858322 2.884411 88 V 1.858338 2.884458 89 V 1.859164 3.292713 90 V 1.859191 3.292737 91 V 1.898834 2.969002 92 V 1.939351 3.244968 93 V 1.939385 3.244958 94 V 1.953927 3.323310 95 V 2.115033 3.229938 96 V 2.120885 3.302185 97 V 2.120922 3.302180 98 V 2.134366 3.061790 99 V 2.134389 3.061788 100 V 2.150130 3.244208 101 V 2.160013 3.362975 102 V 2.160019 3.362973 103 V 2.235124 3.181921 104 V 2.279318 3.700276 105 V 2.279334 3.700239 106 V 2.312925 3.393130 107 V 2.349889 3.202609 108 V 2.349902 3.202635 109 V 2.359537 3.279843 110 V 2.370045 3.313076 111 V 2.370098 3.313220 112 V 2.454850 3.256873 113 V 2.473000 3.577090 114 V 2.473014 3.577178 115 V 2.510948 3.316733 116 V 2.552490 3.798001 117 V 2.606691 3.785527 118 V 2.606694 3.785539 119 V 2.633583 3.516480 120 V 2.633605 3.516512 121 V 2.752306 3.784646 122 V 2.752325 3.784820 123 V 2.815433 3.880871 124 V 2.816716 4.002671 125 V 2.816753 4.002746 126 V 2.867218 3.842838 127 V 2.889909 3.983662 128 V 2.889934 3.983731 129 V 2.901387 3.998795 130 V 2.912096 4.312080 131 V 2.946068 3.993010 132 V 2.946078 3.993053 133 V 3.195272 4.865932 134 V 3.295017 4.999609 135 V 3.295044 4.999676 136 V 3.305296 4.952482 137 V 3.337328 4.939622 138 V 3.337345 4.939616 139 V 3.468562 5.056809 140 V 3.468585 5.056832 141 V 3.475281 5.217928 142 V 3.528075 5.104572 143 V 3.528087 5.104591 144 V 3.602731 5.195196 145 V 4.281936 9.844882 146 V 4.433183 10.168595 147 V 4.433206 10.168623 148 V 4.720372 10.245436 149 V 4.739224 10.589326 150 V 4.739226 10.589305 Total kinetic energy from orbitals= 2.335009132259D+02 Exact polarizability: 64.575 -0.001 64.572 0.000 0.000 57.041 Approx polarizability: 83.686 0.000 83.682 0.000 0.001 86.856 ******************************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: Cyclohexane Chair Optimisation Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.03717 2 C 1 S Val( 2S) 1.03548 -0.22362 3 C 1 S Ryd( 3S) 0.00062 1.47584 4 C 1 S Ryd( 4S) 0.00002 4.36459 5 C 1 px Val( 2p) 1.10737 -0.05968 6 C 1 px Ryd( 3p) 0.00245 0.71245 7 C 1 py Val( 2p) 1.10355 -0.05941 8 C 1 py Ryd( 3p) 0.00240 0.70865 9 C 1 pz Val( 2p) 1.20939 -0.06678 10 C 1 pz Ryd( 3p) 0.00226 0.77319 11 C 1 dxy Ryd( 3d) 0.00084 2.33376 12 C 1 dxz Ryd( 3d) 0.00035 2.16101 13 C 1 dyz Ryd( 3d) 0.00035 2.15855 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.23360 15 C 1 dz2 Ryd( 3d) 0.00108 2.52408 16 C 2 S Cor( 1S) 1.99934 -10.03718 17 C 2 S Val( 2S) 1.03548 -0.22362 18 C 2 S Ryd( 3S) 0.00062 1.47586 19 C 2 S Ryd( 4S) 0.00002 4.36459 20 C 2 px Val( 2p) 1.04109 -0.05496 21 C 2 px Ryd( 3p) 0.00159 0.64650 22 C 2 py Val( 2p) 1.16983 -0.06413 23 C 2 py Ryd( 3p) 0.00326 0.77468 24 C 2 pz Val( 2p) 1.20937 -0.06677 25 C 2 pz Ryd( 3p) 0.00226 0.77316 26 C 2 dxy Ryd( 3d) 0.00063 2.25637 27 C 2 dxz Ryd( 3d) 0.00037 2.11838 28 C 2 dyz Ryd( 3d) 0.00033 2.20109 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.31101 30 C 2 dz2 Ryd( 3d) 0.00108 2.52413 31 C 3 S Cor( 1S) 1.99934 -10.03717 32 C 3 S Val( 2S) 1.03547 -0.22362 33 C 3 S Ryd( 3S) 0.00062 1.47582 34 C 3 S Ryd( 4S) 0.00002 4.36461 35 C 3 px Val( 2p) 1.16791 -0.06399 36 C 3 px Ryd( 3p) 0.00324 0.77271 37 C 3 py Val( 2p) 1.04301 -0.05510 38 C 3 py Ryd( 3p) 0.00161 0.64837 39 C 3 pz Val( 2p) 1.20938 -0.06677 40 C 3 pz Ryd( 3p) 0.00226 0.77317 41 C 3 dxy Ryd( 3d) 0.00064 2.26091 42 C 3 dxz Ryd( 3d) 0.00033 2.19994 43 C 3 dyz Ryd( 3d) 0.00037 2.11962 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.30648 45 C 3 dz2 Ryd( 3d) 0.00108 2.52409 46 C 4 S Cor( 1S) 1.99934 -10.03717 47 C 4 S Val( 2S) 1.03548 -0.22362 48 C 4 S Ryd( 3S) 0.00062 1.47584 49 C 4 S Ryd( 4S) 0.00002 4.36459 50 C 4 px Val( 2p) 1.10737 -0.05968 51 C 4 px Ryd( 3p) 0.00245 0.71246 52 C 4 py Val( 2p) 1.10356 -0.05941 53 C 4 py Ryd( 3p) 0.00240 0.70866 54 C 4 pz Val( 2p) 1.20938 -0.06678 55 C 4 pz Ryd( 3p) 0.00226 0.77318 56 C 4 dxy Ryd( 3d) 0.00084 2.33377 57 C 4 dxz Ryd( 3d) 0.00035 2.16100 58 C 4 dyz Ryd( 3d) 0.00035 2.15855 59 C 4 dx2y2 Ryd( 3d) 0.00057 2.23360 60 C 4 dz2 Ryd( 3d) 0.00108 2.52409 61 C 5 S Cor( 1S) 1.99934 -10.03718 62 C 5 S Val( 2S) 1.03548 -0.22362 63 C 5 S Ryd( 3S) 0.00062 1.47586 64 C 5 S Ryd( 4S) 0.00002 4.36459 65 C 5 px Val( 2p) 1.04109 -0.05496 66 C 5 px Ryd( 3p) 0.00159 0.64650 67 C 5 py Val( 2p) 1.16983 -0.06413 68 C 5 py Ryd( 3p) 0.00326 0.77467 69 C 5 pz Val( 2p) 1.20938 -0.06677 70 C 5 pz Ryd( 3p) 0.00226 0.77317 71 C 5 dxy Ryd( 3d) 0.00063 2.25638 72 C 5 dxz Ryd( 3d) 0.00037 2.11838 73 C 5 dyz Ryd( 3d) 0.00033 2.20110 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.31100 75 C 5 dz2 Ryd( 3d) 0.00108 2.52413 76 C 6 S Cor( 1S) 1.99934 -10.03717 77 C 6 S Val( 2S) 1.03547 -0.22362 78 C 6 S Ryd( 3S) 0.00062 1.47582 79 C 6 S Ryd( 4S) 0.00002 4.36461 80 C 6 px Val( 2p) 1.16791 -0.06399 81 C 6 px Ryd( 3p) 0.00324 0.77269 82 C 6 py Val( 2p) 1.04301 -0.05510 83 C 6 py Ryd( 3p) 0.00161 0.64837 84 C 6 pz Val( 2p) 1.20939 -0.06677 85 C 6 pz Ryd( 3p) 0.00226 0.77318 86 C 6 dxy Ryd( 3d) 0.00064 2.26090 87 C 6 dxz Ryd( 3d) 0.00033 2.19997 88 C 6 dyz Ryd( 3d) 0.00037 2.11961 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.30647 90 C 6 dz2 Ryd( 3d) 0.00108 2.52408 91 H 7 S Val( 1S) 0.75862 0.10334 92 H 7 S Ryd( 2S) 0.00116 0.66041 93 H 7 px Ryd( 2p) 0.00032 2.91026 94 H 7 py Ryd( 2p) 0.00011 2.41729 95 H 7 pz Ryd( 2p) 0.00012 2.47524 96 H 8 S Val( 1S) 0.77123 0.09231 97 H 8 S Ryd( 2S) 0.00182 0.68349 98 H 8 px Ryd( 2p) 0.00010 2.35453 99 H 8 py Ryd( 2p) 0.00009 2.43402 100 H 8 pz Ryd( 2p) 0.00036 3.01882 101 H 9 S Val( 1S) 0.75862 0.10334 102 H 9 S Ryd( 2S) 0.00116 0.66042 103 H 9 px Ryd( 2p) 0.00011 2.40977 104 H 9 py Ryd( 2p) 0.00032 2.91783 105 H 9 pz Ryd( 2p) 0.00012 2.47521 106 H 10 S Val( 1S) 0.77123 0.09230 107 H 10 S Ryd( 2S) 0.00182 0.68348 108 H 10 px Ryd( 2p) 0.00010 2.39545 109 H 10 py Ryd( 2p) 0.00010 2.39309 110 H 10 pz Ryd( 2p) 0.00036 3.01878 111 H 11 S Val( 1S) 0.75862 0.10334 112 H 11 S Ryd( 2S) 0.00116 0.66042 113 H 11 px Ryd( 2p) 0.00022 2.67132 114 H 11 py Ryd( 2p) 0.00021 2.65623 115 H 11 pz Ryd( 2p) 0.00012 2.47526 116 H 12 S Val( 1S) 0.77123 0.09230 117 H 12 S Ryd( 2S) 0.00182 0.68348 118 H 12 px Ryd( 2p) 0.00010 2.39545 119 H 12 py Ryd( 2p) 0.00010 2.39309 120 H 12 pz Ryd( 2p) 0.00036 3.01878 121 H 13 S Val( 1S) 0.75862 0.10334 122 H 13 S Ryd( 2S) 0.00116 0.66042 123 H 13 px Ryd( 2p) 0.00022 2.67133 124 H 13 py Ryd( 2p) 0.00021 2.65624 125 H 13 pz Ryd( 2p) 0.00012 2.47524 126 H 14 S Val( 1S) 0.75862 0.10334 127 H 14 S Ryd( 2S) 0.00116 0.66042 128 H 14 px Ryd( 2p) 0.00011 2.40978 129 H 14 py Ryd( 2p) 0.00032 2.91783 130 H 14 pz Ryd( 2p) 0.00012 2.47522 131 H 15 S Val( 1S) 0.77123 0.09231 132 H 15 S Ryd( 2S) 0.00182 0.68349 133 H 15 px Ryd( 2p) 0.00010 2.35453 134 H 15 py Ryd( 2p) 0.00009 2.43402 135 H 15 pz Ryd( 2p) 0.00036 3.01882 136 H 16 S Val( 1S) 0.77123 0.09230 137 H 16 S Ryd( 2S) 0.00182 0.68348 138 H 16 px Ryd( 2p) 0.00009 2.43284 139 H 16 py Ryd( 2p) 0.00010 2.35569 140 H 16 pz Ryd( 2p) 0.00036 3.01878 141 H 17 S Val( 1S) 0.75862 0.10334 142 H 17 S Ryd( 2S) 0.00116 0.66041 143 H 17 px Ryd( 2p) 0.00032 2.91024 144 H 17 py Ryd( 2p) 0.00011 2.41729 145 H 17 pz Ryd( 2p) 0.00012 2.47526 146 H 18 S Val( 1S) 0.77123 0.09230 147 H 18 S Ryd( 2S) 0.00182 0.68348 148 H 18 px Ryd( 2p) 0.00009 2.43284 149 H 18 py Ryd( 2p) 0.00010 2.35569 150 H 18 pz Ryd( 2p) 0.00036 3.01878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46606 1.99934 4.45579 0.01094 6.46606 C 2 -0.46606 1.99934 4.45578 0.01094 6.46606 C 3 -0.46605 1.99934 4.45578 0.01094 6.46605 C 4 -0.46606 1.99934 4.45579 0.01094 6.46606 C 5 -0.46606 1.99934 4.45578 0.01094 6.46606 C 6 -0.46605 1.99934 4.45578 0.01094 6.46605 H 7 0.23967 0.00000 0.75862 0.00171 0.76033 H 8 0.22639 0.00000 0.77123 0.00237 0.77361 H 9 0.23966 0.00000 0.75862 0.00171 0.76034 H 10 0.22639 0.00000 0.77123 0.00237 0.77361 H 11 0.23967 0.00000 0.75862 0.00171 0.76033 H 12 0.22639 0.00000 0.77123 0.00237 0.77361 H 13 0.23967 0.00000 0.75862 0.00171 0.76033 H 14 0.23966 0.00000 0.75862 0.00171 0.76034 H 15 0.22639 0.00000 0.77123 0.00237 0.77361 H 16 0.22639 0.00000 0.77123 0.00237 0.77361 H 17 0.23967 0.00000 0.75862 0.00171 0.76033 H 18 0.22639 0.00000 0.77123 0.00237 0.77361 ======================================================================= * Total * 0.00000 11.99601 35.91383 0.09016 48.00000 Natural Population -------------------------------------------------------- Core 11.99601 ( 99.9668% of 12) Valence 35.91383 ( 99.7606% of 36) Natural Minimal Basis 47.90984 ( 99.8122% of 48) Natural Rydberg Basis 0.09016 ( 0.1878% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.42)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.76) H 18 1S( 0.77) 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 47.69307 0.30693 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99601 ( 99.967% of 12) Valence Lewis 35.69706 ( 99.158% of 36) ================== ============================ Total Lewis 47.69307 ( 99.361% of 48) ----------------------------------------------------- Valence non-Lewis 0.24656 ( 0.514% of 48) Rydberg non-Lewis 0.06037 ( 0.126% of 48) ================== ============================ Total non-Lewis 0.30693 ( 0.639% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98526) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7830 -0.0009 -0.2238 -0.0251 0.2584 0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) 0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7846 -0.0123 0.2183 -0.0219 -0.2584 -0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 2. (1.98526) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.2033 -0.0251 0.7886 -0.0003 0.2584 0.0026 -0.0070 -0.0022 0.0099 -0.0145 -0.0077 ( 50.00%) 0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.1977 -0.0222 -0.7900 -0.0117 -0.2584 -0.0026 -0.0084 -0.0028 0.0097 -0.0138 -0.0077 3. (1.98175) BD ( 1) C 1 - H 10 ( 61.55%) 0.7845* C 1 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 0.0347 0.0150 0.0338 0.0146 0.8780 -0.0050 -0.0002 -0.0013 -0.0012 0.0000 -0.0235 ( 38.45%) 0.6201* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0016 -0.0015 -0.0212 4. (1.98251) BD ( 1) C 1 - H 11 ( 62.05%) 0.7877* C 1 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 0.5858 -0.0045 0.5707 -0.0044 -0.3075 0.0166 -0.0177 0.0092 0.0089 -0.0005 0.0071 ( 37.95%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0146 -0.0143 0.0069 5. (1.98526) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5853 0.0212 0.5662 -0.0133 -0.2584 -0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) 0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5813 0.0128 -0.5703 -0.0216 0.2584 0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 6. (1.98175) BD ( 1) C 2 - H 8 ( 61.55%) 0.7845* C 2 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 0.0119 0.0052 -0.0469 -0.0203 0.8780 -0.0050 -0.0001 0.0004 -0.0017 -0.0001 0.0235 ( 38.45%) 0.6201* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 -0.0005 0.0021 -0.0212 7. (1.98251) BD ( 1) C 2 - H 9 ( 62.05%) 0.7877* C 2 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 -0.2013 0.0016 0.7927 -0.0061 0.3074 -0.0166 0.0084 0.0031 -0.0124 0.0156 0.0071 ( 37.95%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0050 -0.0198 -0.0069 8. (1.98526) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.1977 0.0222 0.7900 0.0117 0.2584 0.0026 -0.0084 -0.0028 0.0097 -0.0138 -0.0077 ( 50.00%) 0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.2033 0.0251 -0.7886 0.0003 -0.2584 -0.0026 -0.0070 -0.0022 0.0099 -0.0145 -0.0077 9. (1.98251) BD ( 1) C 3 - H 7 ( 62.05%) 0.7877* C 3 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 0.7871 -0.0061 -0.2220 0.0017 0.3074 -0.0166 -0.0092 0.0123 -0.0035 0.0151 -0.0071 ( 37.95%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0197 0.0055 -0.0069 10. (1.98175) BD ( 1) C 3 - H 18 ( 61.55%) 0.7845* C 3 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 -0.0466 -0.0202 0.0131 0.0057 0.8780 -0.0050 0.0001 0.0017 -0.0005 -0.0001 -0.0235 ( 38.45%) 0.6201* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 0.0021 -0.0006 -0.0212 11. (1.98526) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7830 0.0009 0.2238 0.0251 -0.2584 -0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) 0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7846 0.0123 -0.2183 0.0219 0.2584 0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 12. (1.98175) BD ( 1) C 4 - H 12 ( 61.55%) 0.7845* C 4 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 0.0347 0.0150 0.0338 0.0146 0.8780 -0.0050 0.0002 0.0013 0.0012 0.0000 0.0235 ( 38.45%) 0.6201* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 -0.0016 -0.0015 -0.0212 13. (1.98251) BD ( 1) C 4 - H 13 ( 62.05%) 0.7877* C 4 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 0.5858 -0.0045 0.5707 -0.0044 -0.3074 0.0166 0.0177 -0.0092 -0.0089 0.0005 -0.0071 ( 37.95%) 0.6161* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0146 -0.0143 0.0069 14. (1.98526) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5853 -0.0212 -0.5662 0.0133 0.2584 0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) 0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5813 -0.0128 0.5703 0.0216 -0.2584 -0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 15. (1.98251) BD ( 1) C 5 - H 14 ( 62.05%) 0.7877* C 5 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 -0.2013 0.0016 0.7927 -0.0061 0.3074 -0.0166 -0.0084 -0.0031 0.0124 -0.0156 -0.0071 ( 37.95%) 0.6161* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0050 -0.0198 -0.0069 16. (1.98175) BD ( 1) C 5 - H 15 ( 61.55%) 0.7845* C 5 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 0.0119 0.0052 -0.0469 -0.0203 0.8780 -0.0050 0.0001 -0.0004 0.0017 0.0001 -0.0235 ( 38.45%) 0.6201* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0005 0.0021 -0.0212 17. (1.98175) BD ( 1) C 6 - H 16 ( 61.55%) 0.7845* C 6 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 -0.0467 -0.0202 0.0132 0.0057 0.8780 -0.0050 -0.0001 -0.0017 0.0005 0.0001 0.0235 ( 38.45%) 0.6201* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0021 -0.0006 -0.0212 18. (1.98251) BD ( 1) C 6 - H 17 ( 62.05%) 0.7877* C 6 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 0.7871 -0.0061 -0.2220 0.0017 0.3075 -0.0166 0.0092 -0.0123 0.0035 -0.0151 0.0071 ( 37.95%) 0.6161* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0197 0.0055 -0.0069 19. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99934) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99934) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99934) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00372) RY*( 1) C 1 s( 3.33%)p26.71( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 -0.0190 -0.5057 -0.0185 -0.4927 0.0205 0.6233 -0.1791 0.0638 0.0622 -0.0047 0.1965 26. (0.00128) RY*( 2) C 1 s( 1.56%)p44.62( 69.53%)d18.55( 28.91%) 0.0000 0.0162 0.1221 0.0201 0.0065 0.4042 0.0063 0.3942 0.0077 0.6136 0.4264 0.1025 0.0998 0.0111 0.2945 27. (0.00093) RY*( 3) C 1 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 -0.0001 0.0000 0.0126 -0.6715 -0.0130 0.6890 0.0000 -0.0001 -0.0034 0.1695 -0.1740 0.1224 -0.0001 28. (0.00036) RY*( 4) C 1 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 0.0090 -0.0315 0.0087 -0.0306 0.0038 -0.2093 0.2065 -0.0204 -0.0196 0.0055 -0.1598 29. (0.00023) RY*( 5) C 1 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0002 0.0000 0.0003 0.0808 -0.0003 -0.0830 0.0000 0.0000 0.0164 0.5395 -0.5538 -0.6234 -0.0001 30. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 31. (0.00005) RY*( 7) C 1 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 32. (0.00000) RY*( 8) C 1 s( 83.92%)p 0.05( 4.36%)d 0.14( 11.72%) 33. (0.00001) RY*( 9) C 1 s( 1.19%)p 0.65( 0.78%)d82.04( 98.03%) 34. (0.00001) RY*(10) C 1 s( 5.13%)p 1.83( 9.41%)d16.66( 85.46%) 35. (0.00372) RY*( 1) C 2 s( 3.33%)p26.70( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 0.0065 0.1738 -0.0257 -0.6843 -0.0205 -0.6233 0.0855 0.0219 -0.0863 0.1574 0.1965 36. (0.00128) RY*( 2) C 2 s( 1.55%)p44.73( 69.55%)d18.59( 28.90%) 0.0000 0.0162 0.1220 0.0201 -0.0022 -0.1390 0.0087 0.5472 -0.0077 -0.6137 -0.2034 0.0352 -0.1386 -0.3748 0.2945 37. (0.00093) RY*( 3) C 2 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0001 0.0000 -0.0176 0.9325 -0.0045 0.2368 0.0000 0.0000 -0.1076 0.2354 0.0598 0.0584 0.0000 38. (0.00036) RY*( 4) C 2 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 -0.0031 0.0107 0.0121 -0.0424 -0.0038 0.2092 -0.0989 -0.0072 0.0273 -0.1815 -0.1598 39. (0.00023) RY*( 5) C 2 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0004 0.0000 -0.0004 -0.1122 -0.0001 -0.0285 0.0000 0.0001 0.5481 0.7492 0.1903 -0.2977 -0.0002 40. (0.00009) RY*( 6) C 2 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 41. (0.00005) RY*( 7) C 2 s( 16.42%)p 1.38( 22.59%)d 3.71( 60.99%) 42. (0.00001) RY*( 8) C 2 s( 0.80%)p 1.45( 1.16%)d99.99( 98.04%) 43. (0.00000) RY*( 9) C 2 s( 84.45%)p 0.05( 4.38%)d 0.13( 11.17%) 44. (0.00001) RY*(10) C 2 s( 4.99%)p 1.81( 9.02%)d17.23( 85.99%) 45. (0.00372) RY*( 1) C 3 s( 3.32%)p26.73( 88.81%)d 2.37( 7.86%) 0.0000 -0.0158 0.1816 0.0043 0.0255 0.6795 -0.0072 -0.1916 0.0205 0.6234 0.0936 -0.0858 0.0242 -0.1527 0.1965 46. (0.00128) RY*( 2) C 3 s( 1.56%)p44.55( 69.53%)d18.53( 28.91%) 0.0000 0.0162 0.1222 0.0201 -0.0087 -0.5433 0.0024 0.1533 0.0077 0.6135 -0.2229 -0.1377 0.0388 0.3637 0.2945 47. (0.00093) RY*( 3) C 3 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2612 -0.0174 0.9260 0.0000 0.0000 0.1045 -0.0659 -0.2337 0.0640 0.0000 48. (0.00036) RY*( 4) C 3 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 -0.0121 0.0424 0.0034 -0.0119 0.0038 -0.2093 -0.1079 0.0272 -0.0076 0.1761 -0.1599 49. (0.00023) RY*( 5) C 3 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0314 0.0004 0.1114 0.0000 0.0000 0.5317 0.2099 0.7441 0.3257 0.0000 50. (0.00009) RY*( 6) C 3 s( 0.00%)p 1.00( 6.11%)d15.35( 93.89%) 51. (0.00005) RY*( 7) C 3 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 52. (0.00000) RY*( 8) C 3 s( 84.52%)p 0.05( 4.38%)d 0.13( 11.09%) 53. (0.00001) RY*( 9) C 3 s( 0.76%)p 1.58( 1.20%)d99.99( 98.03%) 54. (0.00001) RY*(10) C 3 s( 4.96%)p 1.81( 8.97%)d17.35( 86.07%) 55. (0.00372) RY*( 1) C 4 s( 3.33%)p26.71( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 0.0190 0.5057 0.0185 0.4927 -0.0205 -0.6233 -0.1791 0.0638 0.0622 -0.0047 0.1965 56. (0.00128) RY*( 2) C 4 s( 1.56%)p44.61( 69.53%)d18.55( 28.91%) 0.0000 0.0162 0.1222 0.0201 -0.0064 -0.4042 -0.0063 -0.3941 -0.0077 -0.6136 0.4263 0.1025 0.0998 0.0111 0.2945 57. (0.00093) RY*( 3) C 4 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 0.0126 -0.6715 -0.0130 0.6890 0.0000 -0.0001 0.0034 -0.1695 0.1740 -0.1224 0.0001 58. (0.00036) RY*( 4) C 4 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 -0.0090 0.0315 -0.0087 0.0306 -0.0038 0.2093 0.2065 -0.0204 -0.0196 0.0055 -0.1598 59. (0.00023) RY*( 5) C 4 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0807 0.0003 0.0830 0.0000 0.0000 0.0164 0.5395 -0.5537 -0.6235 -0.0002 60. (0.00009) RY*( 6) C 4 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 61. (0.00005) RY*( 7) C 4 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 62. (0.00000) RY*( 8) C 4 s( 83.92%)p 0.05( 4.36%)d 0.14( 11.72%) 63. (0.00001) RY*( 9) C 4 s( 1.19%)p 0.65( 0.78%)d82.05( 98.03%) 64. (0.00001) RY*(10) C 4 s( 5.13%)p 1.83( 9.41%)d16.66( 85.46%) 65. (0.00372) RY*( 1) C 5 s( 3.33%)p26.70( 88.81%)d 2.36( 7.86%) 0.0000 -0.0158 0.1816 0.0043 -0.0065 -0.1738 0.0257 0.6843 0.0205 0.6233 0.0855 0.0219 -0.0863 0.1574 0.1965 66. (0.00128) RY*( 2) C 5 s( 1.55%)p44.73( 69.55%)d18.59( 28.90%) 0.0000 0.0162 0.1220 0.0201 0.0022 0.1390 -0.0087 -0.5472 0.0077 0.6137 -0.2035 0.0352 -0.1386 -0.3748 0.2945 67. (0.00093) RY*( 3) C 5 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 -0.0001 0.0000 -0.0176 0.9325 -0.0045 0.2368 0.0000 0.0000 0.1076 -0.2354 -0.0598 -0.0584 0.0000 68. (0.00036) RY*( 4) C 5 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 0.0031 -0.0107 -0.0121 0.0424 0.0038 -0.2092 -0.0988 -0.0072 0.0273 -0.1815 -0.1598 69. (0.00023) RY*( 5) C 5 s( 0.00%)p 1.00( 1.34%)d73.60( 98.66%) 0.0000 0.0000 0.0003 0.0000 0.0004 0.1122 0.0001 0.0285 0.0000 0.0000 0.5481 0.7492 0.1903 -0.2977 -0.0001 70. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 6.12%)d15.35( 93.88%) 71. (0.00005) RY*( 7) C 5 s( 16.42%)p 1.38( 22.59%)d 3.71( 60.99%) 72. (0.00001) RY*( 8) C 5 s( 0.80%)p 1.45( 1.16%)d99.99( 98.04%) 73. (0.00000) RY*( 9) C 5 s( 84.45%)p 0.05( 4.38%)d 0.13( 11.17%) 74. (0.00001) RY*(10) C 5 s( 4.99%)p 1.81( 9.02%)d17.23( 85.99%) 75. (0.00372) RY*( 1) C 6 s( 3.32%)p26.73( 88.81%)d 2.37( 7.86%) 0.0000 -0.0158 0.1816 0.0043 -0.0255 -0.6795 0.0072 0.1916 -0.0205 -0.6234 0.0936 -0.0858 0.0242 -0.1527 0.1965 76. (0.00128) RY*( 2) C 6 s( 1.56%)p44.56( 69.53%)d18.53( 28.91%) 0.0000 0.0162 0.1222 0.0201 0.0087 0.5434 -0.0024 -0.1533 -0.0077 -0.6135 -0.2229 -0.1377 0.0388 0.3637 0.2945 77. (0.00093) RY*( 3) C 6 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2612 -0.0174 0.9260 0.0000 0.0000 -0.1045 0.0659 0.2337 -0.0640 0.0000 78. (0.00036) RY*( 4) C 6 s( 88.51%)p 0.05( 4.59%)d 0.08( 6.90%) 0.0000 -0.0005 0.9377 0.0758 0.0121 -0.0424 -0.0034 0.0119 -0.0038 0.2093 -0.1079 0.0273 -0.0076 0.1761 -0.1598 79. (0.00023) RY*( 5) C 6 s( 0.00%)p 1.00( 1.34%)d73.59( 98.66%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0314 -0.0004 -0.1115 0.0000 0.0000 0.5317 0.2099 0.7442 0.3257 0.0000 80. (0.00009) RY*( 6) C 6 s( 0.00%)p 1.00( 6.11%)d15.36( 93.89%) 81. (0.00005) RY*( 7) C 6 s( 16.41%)p 1.38( 22.60%)d 3.72( 60.99%) 82. (0.00000) RY*( 8) C 6 s( 84.52%)p 0.05( 4.38%)d 0.13( 11.09%) 83. (0.00001) RY*( 9) C 6 s( 0.76%)p 1.58( 1.20%)d99.99( 98.03%) 84. (0.00001) RY*(10) C 6 s( 4.96%)p 1.81( 8.97%)d17.35( 86.07%) 85. (0.00117) RY*( 1) H 7 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 -0.0168 0.0048 0.0668 86. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 87. (0.00008) RY*( 3) H 7 s( 0.47%)p99.99( 99.53%) 88. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 89. (0.00183) RY*( 1) H 8 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 -0.0060 0.0238 0.0078 90. (0.00010) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 91. (0.00009) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 92. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 93. (0.00117) RY*( 1) H 9 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 -0.0043 0.0169 -0.0668 94. (0.00009) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 95. (0.00008) RY*( 3) H 9 s( 0.47%)p99.99( 99.53%) 96. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 97. (0.00183) RY*( 1) H 10 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 0.0176 0.0171 -0.0078 98. (0.00009) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 99. (0.00009) RY*( 3) H 10 s( 0.03%)p99.99( 99.97%) 100. (0.00001) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 101. (0.00117) RY*( 1) H 11 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 0.0125 0.0122 0.0668 102. (0.00009) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 103. (0.00008) RY*( 3) H 11 s( 0.47%)p99.99( 99.53%) 104. (0.00001) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 105. (0.00183) RY*( 1) H 12 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 -0.0176 -0.0171 0.0078 106. (0.00009) RY*( 2) H 12 s( 0.03%)p99.99( 99.97%) 107. (0.00009) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 108. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 109. (0.00117) RY*( 1) H 13 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 -0.0125 -0.0122 -0.0668 110. (0.00009) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 111. (0.00008) RY*( 3) H 13 s( 0.47%)p99.99( 99.53%) 112. (0.00001) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 113. (0.00117) RY*( 1) H 14 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 0.0042 -0.0169 0.0668 114. (0.00009) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 115. (0.00008) RY*( 3) H 14 s( 0.47%)p99.99( 99.53%) 116. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 117. (0.00183) RY*( 1) H 15 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 0.0060 -0.0238 -0.0078 118. (0.00010) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 119. (0.00009) RY*( 3) H 15 s( 0.06%)p99.99( 99.94%) 120. (0.00001) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 121. (0.00183) RY*( 1) H 16 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 0.0236 -0.0067 0.0078 122. (0.00009) RY*( 2) H 16 s( 0.06%)p99.99( 99.94%) 123. (0.00010) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 124. (0.00001) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 125. (0.00117) RY*( 1) H 17 s( 99.52%)p 0.00( 0.48%) -0.0014 0.9976 0.0168 -0.0048 -0.0668 126. (0.00009) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 127. (0.00008) RY*( 3) H 17 s( 0.47%)p99.99( 99.53%) 128. (0.00001) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 129. (0.00183) RY*( 1) H 18 s( 99.93%)p 0.00( 0.07%) -0.0031 0.9997 -0.0236 0.0067 -0.0078 130. (0.00009) RY*( 2) H 18 s( 0.06%)p99.99( 99.94%) 131. (0.00010) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%) 132. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 133. (0.01510) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7830 -0.0009 -0.2238 -0.0251 0.2584 0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) -0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7846 -0.0123 0.2183 -0.0219 -0.2584 -0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 134. (0.01510) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0061 -0.0015 0.2033 0.0251 -0.7886 0.0003 -0.2584 -0.0026 0.0070 0.0022 -0.0099 0.0145 0.0077 ( 50.00%) -0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0061 -0.0015 -0.1977 0.0222 0.7900 0.0117 0.2584 0.0026 0.0084 0.0028 -0.0097 0.0138 0.0077 135. (0.01545) BD*( 1) C 1 - H 10 ( 38.45%) 0.6201* C 1 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 -0.0347 -0.0150 -0.0338 -0.0146 -0.8780 0.0050 0.0002 0.0013 0.0012 0.0000 0.0235 ( 61.55%) -0.7845* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0016 0.0015 0.0212 136. (0.01054) BD*( 1) C 1 - H 11 ( 37.95%) 0.6161* C 1 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 -0.5858 0.0045 -0.5707 0.0044 0.3075 -0.0166 0.0177 -0.0092 -0.0089 0.0005 -0.0071 ( 62.05%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0146 0.0143 -0.0069 137. (0.01510) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.5853 0.0212 0.5662 -0.0133 -0.2584 -0.0026 0.0161 -0.0070 -0.0073 -0.0004 -0.0077 ( 50.00%) -0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.5813 0.0128 -0.5703 -0.0216 0.2584 0.0026 0.0161 -0.0074 -0.0069 0.0012 -0.0077 138. (0.01545) BD*( 1) C 2 - H 8 ( 38.45%) 0.6201* C 2 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 -0.0119 -0.0052 0.0469 0.0203 -0.8780 0.0050 0.0001 -0.0004 0.0017 0.0001 -0.0235 ( 61.55%) -0.7845* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 0.0005 -0.0021 0.0212 139. (0.01054) BD*( 1) C 2 - H 9 ( 37.95%) 0.6161* C 2 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 0.2013 -0.0016 -0.7927 0.0061 -0.3074 0.0166 -0.0084 -0.0031 0.0124 -0.0156 -0.0071 ( 62.05%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0050 0.0198 0.0069 140. (0.01510) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.1977 0.0222 0.7900 0.0117 0.2584 0.0026 -0.0084 -0.0028 0.0097 -0.0138 -0.0077 ( 50.00%) -0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.2033 0.0251 -0.7886 0.0003 -0.2584 -0.0026 -0.0070 -0.0022 0.0099 -0.0145 -0.0077 141. (0.01054) BD*( 1) C 3 - H 7 ( 37.95%) 0.6161* C 3 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 -0.7871 0.0061 0.2220 -0.0017 -0.3074 0.0166 0.0092 -0.0123 0.0035 -0.0151 0.0071 ( 62.05%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0197 -0.0055 0.0069 142. (0.01545) BD*( 1) C 3 - H 18 ( 38.45%) 0.6201* C 3 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 0.0466 0.0202 -0.0131 -0.0057 -0.8780 0.0050 -0.0001 -0.0017 0.0005 0.0001 0.0235 ( 61.55%) -0.7845* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 -0.0021 0.0006 0.0212 143. (0.01510) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 -0.7830 0.0009 0.2238 0.0251 -0.2584 -0.0026 -0.0077 0.0098 -0.0025 0.0142 -0.0077 ( 50.00%) -0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0061 0.0015 0.7846 0.0123 -0.2183 0.0219 0.2584 0.0026 -0.0091 0.0097 -0.0030 0.0133 -0.0077 144. (0.01545) BD*( 1) C 4 - H 12 ( 38.45%) 0.6201* C 4 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 -0.0347 -0.0150 -0.0338 -0.0146 -0.8780 0.0050 -0.0002 -0.0013 -0.0012 0.0000 -0.0235 ( 61.55%) -0.7845* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 0.0016 0.0015 0.0212 145. (0.01054) BD*( 1) C 4 - H 13 ( 37.95%) 0.6161* C 4 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 -0.5858 0.0045 -0.5707 0.0044 0.3074 -0.0166 -0.0177 0.0092 0.0089 -0.0005 0.0071 ( 62.05%) -0.7877* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0146 0.0143 -0.0069 146. (0.01510) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0061 -0.0015 0.5853 0.0212 0.5662 -0.0133 -0.2584 -0.0026 -0.0161 0.0070 0.0073 0.0004 0.0077 ( 50.00%) -0.7071* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0061 -0.0015 -0.5813 0.0128 -0.5703 -0.0216 0.2584 0.0026 -0.0161 0.0074 0.0069 -0.0012 0.0077 147. (0.01054) BD*( 1) C 5 - H 14 ( 37.95%) 0.6161* C 5 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0001 -0.4856 -0.0011 0.0011 0.2013 -0.0016 -0.7927 0.0061 -0.3074 0.0166 0.0084 0.0031 -0.0124 0.0156 0.0071 ( 62.05%) -0.7877* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0050 0.0198 0.0069 148. (0.01545) BD*( 1) C 5 - H 15 ( 38.45%) 0.6201* C 5 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) -0.0001 0.4750 0.0087 -0.0014 -0.0119 -0.0052 0.0469 0.0203 -0.8780 0.0050 -0.0001 0.0004 -0.0017 -0.0001 0.0235 ( 61.55%) -0.7845* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0005 -0.0021 0.0212 149. (0.01545) BD*( 1) C 6 - H 16 ( 38.45%) 0.6201* C 6 s( 22.57%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0001 -0.4750 -0.0087 0.0014 0.0467 0.0202 -0.0132 -0.0057 -0.8780 0.0050 0.0001 0.0017 -0.0005 -0.0001 -0.0235 ( 61.55%) -0.7845* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0021 0.0006 0.0212 150. (0.01054) BD*( 1) C 6 - H 17 ( 37.95%) 0.6161* C 6 s( 23.58%)p 3.24( 76.36%)d 0.00( 0.05%) -0.0001 0.4856 0.0011 -0.0011 -0.7871 0.0061 0.2220 -0.0017 -0.3075 0.0166 -0.0092 0.0123 -0.0035 0.0151 -0.0071 ( 62.05%) -0.7877* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0197 -0.0055 0.0069 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 72.7 344.3 72.4 342.3 1.8 107.6 166.2 1.8 2. BD ( 1) C 1 - C 6 72.7 104.3 72.4 106.2 1.8 107.6 282.3 1.8 5. BD ( 1) C 2 - C 3 107.3 44.2 107.6 42.3 1.8 72.4 226.2 1.8 8. BD ( 1) C 3 - C 4 72.7 104.3 72.4 102.3 1.8 107.6 286.2 1.8 11. BD ( 1) C 4 - C 5 107.3 164.3 107.6 162.3 1.8 72.4 346.2 1.8 14. BD ( 1) C 5 - C 6 72.7 224.2 72.4 222.3 1.8 107.6 46.2 1.8 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 / 45. RY*( 1) C 3 0.84 1.70 0.034 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) C 6 0.84 1.70 0.034 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 0.65 0.97 0.022 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 11 0.57 1.04 0.022 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 0.65 0.97 0.022 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - H 9 0.57 1.04 0.022 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 7 1.72 1.04 0.038 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 6 - H 17 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 / 35. RY*( 1) C 2 0.84 1.70 0.034 2. BD ( 1) C 1 - C 6 / 65. RY*( 1) C 5 0.84 1.70 0.034 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 0.65 0.97 0.022 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 11 0.57 1.04 0.022 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 2 - H 9 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - C 6 0.66 0.97 0.022 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 5 - H 14 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 /150. BD*( 1) C 6 - H 17 0.57 1.04 0.022 3. BD ( 1) C 1 - H 10 /138. BD*( 1) C 2 - H 8 2.72 0.93 0.045 3. BD ( 1) C 1 - H 10 /149. BD*( 1) C 6 - H 16 2.72 0.93 0.045 4. BD ( 1) C 1 - H 11 / 36. RY*( 2) C 2 0.54 1.60 0.026 4. BD ( 1) C 1 - H 11 / 76. RY*( 2) C 6 0.54 1.60 0.026 4. BD ( 1) C 1 - H 11 /137. BD*( 1) C 2 - C 3 3.11 0.87 0.047 4. BD ( 1) C 1 - H 11 /146. BD*( 1) C 5 - C 6 3.11 0.87 0.047 5. BD ( 1) C 2 - C 3 / 25. RY*( 1) C 1 0.84 1.70 0.034 5. BD ( 1) C 2 - C 3 / 55. RY*( 1) C 4 0.84 1.70 0.034 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 0.65 0.97 0.022 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 11 1.72 1.04 0.038 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 2 - H 9 0.57 1.04 0.022 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 0.66 0.97 0.022 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 7 0.57 1.04 0.022 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 4 - H 13 1.72 1.04 0.038 6. BD ( 1) C 2 - H 8 /135. BD*( 1) C 1 - H 10 2.72 0.93 0.045 6. BD ( 1) C 2 - H 8 /142. BD*( 1) C 3 - H 18 2.72 0.93 0.045 7. BD ( 1) C 2 - H 9 / 26. RY*( 2) C 1 0.54 1.60 0.026 7. BD ( 1) C 2 - H 9 / 46. RY*( 2) C 3 0.54 1.60 0.026 7. BD ( 1) C 2 - H 9 /134. BD*( 1) C 1 - C 6 3.11 0.87 0.047 7. BD ( 1) C 2 - H 9 /140. BD*( 1) C 3 - C 4 3.11 0.87 0.047 8. BD ( 1) C 3 - C 4 / 35. RY*( 1) C 2 0.84 1.70 0.034 8. BD ( 1) C 3 - C 4 / 65. RY*( 1) C 5 0.84 1.70 0.034 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 0.66 0.97 0.022 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 9 1.72 1.04 0.038 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 7 0.57 1.04 0.022 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 5 0.65 0.97 0.022 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.57 1.04 0.022 8. BD ( 1) C 3 - C 4 /147. BD*( 1) C 5 - H 14 1.72 1.04 0.038 9. BD ( 1) C 3 - H 7 / 36. RY*( 2) C 2 0.54 1.60 0.026 9. BD ( 1) C 3 - H 7 / 56. RY*( 2) C 4 0.54 1.60 0.026 9. BD ( 1) C 3 - H 7 /133. BD*( 1) C 1 - C 2 3.11 0.87 0.047 9. BD ( 1) C 3 - H 7 /143. BD*( 1) C 4 - C 5 3.11 0.87 0.047 10. BD ( 1) C 3 - H 18 /138. BD*( 1) C 2 - H 8 2.72 0.93 0.045 10. BD ( 1) C 3 - H 18 /144. BD*( 1) C 4 - H 12 2.72 0.93 0.045 11. BD ( 1) C 4 - C 5 / 45. RY*( 1) C 3 0.84 1.70 0.034 11. BD ( 1) C 4 - C 5 / 75. RY*( 1) C 6 0.84 1.70 0.034 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 0.65 0.97 0.022 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 7 1.72 1.04 0.038 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.57 1.04 0.022 11. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - C 6 0.65 0.97 0.022 11. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 0.57 1.04 0.022 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 17 1.72 1.04 0.038 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 3 - H 18 2.72 0.93 0.045 12. BD ( 1) C 4 - H 12 /148. BD*( 1) C 5 - H 15 2.72 0.93 0.045 13. BD ( 1) C 4 - H 13 / 46. RY*( 2) C 3 0.54 1.60 0.026 13. BD ( 1) C 4 - H 13 / 66. RY*( 2) C 5 0.54 1.60 0.026 13. BD ( 1) C 4 - H 13 /137. BD*( 1) C 2 - C 3 3.11 0.87 0.047 13. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 3.11 0.87 0.047 14. BD ( 1) C 5 - C 6 / 25. RY*( 1) C 1 0.84 1.70 0.034 14. BD ( 1) C 5 - C 6 / 55. RY*( 1) C 4 0.84 1.70 0.034 14. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 0.66 0.97 0.022 14. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 11 1.72 1.04 0.038 14. BD ( 1) C 5 - C 6 /143. BD*( 1) C 4 - C 5 0.65 0.97 0.022 14. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.72 1.04 0.038 14. BD ( 1) C 5 - C 6 /147. BD*( 1) C 5 - H 14 0.57 1.04 0.022 14. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 17 0.57 1.04 0.022 15. BD ( 1) C 5 - H 14 / 56. RY*( 2) C 4 0.54 1.60 0.026 15. BD ( 1) C 5 - H 14 / 76. RY*( 2) C 6 0.54 1.60 0.026 15. BD ( 1) C 5 - H 14 /134. BD*( 1) C 1 - C 6 3.11 0.87 0.047 15. BD ( 1) C 5 - H 14 /140. BD*( 1) C 3 - C 4 3.11 0.87 0.047 16. BD ( 1) C 5 - H 15 /144. BD*( 1) C 4 - H 12 2.72 0.93 0.045 16. BD ( 1) C 5 - H 15 /149. BD*( 1) C 6 - H 16 2.72 0.93 0.045 17. BD ( 1) C 6 - H 16 /135. BD*( 1) C 1 - H 10 2.72 0.93 0.045 17. BD ( 1) C 6 - H 16 /148. BD*( 1) C 5 - H 15 2.72 0.93 0.045 18. BD ( 1) C 6 - H 17 / 26. RY*( 2) C 1 0.54 1.60 0.026 18. BD ( 1) C 6 - H 17 / 66. RY*( 2) C 5 0.54 1.60 0.026 18. BD ( 1) C 6 - H 17 /133. BD*( 1) C 1 - C 2 3.11 0.87 0.047 18. BD ( 1) C 6 - H 17 /143. BD*( 1) C 4 - C 5 3.11 0.87 0.047 19. CR ( 1) C 1 / 37. RY*( 3) C 2 0.85 10.80 0.085 19. CR ( 1) C 1 / 77. RY*( 3) C 6 0.85 10.80 0.085 20. CR ( 1) C 2 / 27. RY*( 3) C 1 0.85 10.80 0.085 20. CR ( 1) C 2 / 47. RY*( 3) C 3 0.85 10.80 0.085 21. CR ( 1) C 3 / 37. RY*( 3) C 2 0.85 10.80 0.085 21. CR ( 1) C 3 / 57. RY*( 3) C 4 0.85 10.80 0.085 22. CR ( 1) C 4 / 47. RY*( 3) C 3 0.85 10.80 0.085 22. CR ( 1) C 4 / 67. RY*( 3) C 5 0.85 10.80 0.085 23. CR ( 1) C 5 / 57. RY*( 3) C 4 0.85 10.80 0.085 23. CR ( 1) C 5 / 77. RY*( 3) C 6 0.85 10.80 0.085 24. CR ( 1) C 6 / 27. RY*( 3) C 1 0.85 10.80 0.085 24. CR ( 1) C 6 / 67. RY*( 3) C 5 0.85 10.80 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98526 -0.57008 141(v),150(v),45(v),75(v) 134(g),137(g),136(g),139(g) 2. BD ( 1) C 1 - C 6 1.98526 -0.57010 147(v),139(v),65(v),35(v) 133(g),146(g),136(g),150(g) 3. BD ( 1) C 1 - H 10 1.98175 -0.47275 149(v),138(v) 4. BD ( 1) C 1 - H 11 1.98251 -0.47569 137(v),146(v),36(v),76(v) 5. BD ( 1) C 2 - C 3 1.98526 -0.57008 145(v),136(v),55(v),25(v) 140(g),133(g),139(g),141(g) 6. BD ( 1) C 2 - H 8 1.98175 -0.47275 142(v),135(v) 7. BD ( 1) C 2 - H 9 1.98251 -0.47569 134(v),140(v),26(v),46(v) 8. BD ( 1) C 3 - C 4 1.98526 -0.57010 139(v),147(v),35(v),65(v) 137(g),143(g),141(g),145(g) 9. BD ( 1) C 3 - H 7 1.98251 -0.47570 143(v),133(v),36(v),56(v) 10. BD ( 1) C 3 - H 18 1.98175 -0.47274 144(v),138(v) 11. BD ( 1) C 4 - C 5 1.98526 -0.57008 141(v),150(v),75(v),45(v) 140(g),146(g),145(g),147(g) 12. BD ( 1) C 4 - H 12 1.98175 -0.47274 142(v),148(v) 13. BD ( 1) C 4 - H 13 1.98251 -0.47569 146(v),137(v),46(v),66(v) 14. BD ( 1) C 5 - C 6 1.98526 -0.57008 136(v),145(v),25(v),55(v) 134(g),143(g),147(g),150(g) 15. BD ( 1) C 5 - H 14 1.98251 -0.47569 134(v),140(v),56(v),76(v) 16. BD ( 1) C 5 - H 15 1.98175 -0.47275 149(v),144(v) 17. BD ( 1) C 6 - H 16 1.98175 -0.47274 135(v),148(v) 18. BD ( 1) C 6 - H 17 1.98251 -0.47570 133(v),143(v),66(v),26(v) 19. CR ( 1) C 1 1.99934 -10.03701 37(v),77(v) 20. CR ( 1) C 2 1.99934 -10.03702 27(v),47(v) 21. CR ( 1) C 3 1.99934 -10.03701 37(v),57(v) 22. CR ( 1) C 4 1.99934 -10.03701 47(v),67(v) 23. CR ( 1) C 5 1.99934 -10.03702 57(v),77(v) 24. CR ( 1) C 6 1.99934 -10.03701 27(v),67(v) 25. RY*( 1) C 1 0.00372 1.12645 26. RY*( 2) C 1 0.00128 1.12750 27. RY*( 3) C 1 0.00093 0.76193 28. RY*( 4) C 1 0.00036 1.59156 29. RY*( 5) C 1 0.00023 2.01764 30. RY*( 6) C 1 0.00009 2.19571 31. RY*( 7) C 1 0.00005 2.31381 32. RY*( 8) C 1 0.00000 3.79026 33. RY*( 9) C 1 0.00001 2.29372 34. RY*( 10) C 1 0.00001 2.21028 35. RY*( 1) C 2 0.00372 1.12650 36. RY*( 2) C 2 0.00128 1.12734 37. RY*( 3) C 2 0.00093 0.76196 38. RY*( 4) C 2 0.00036 1.59158 39. RY*( 5) C 2 0.00023 2.01765 40. RY*( 6) C 2 0.00009 2.19566 41. RY*( 7) C 2 0.00005 2.31401 42. RY*( 8) C 2 0.00001 2.29235 43. RY*( 9) C 2 0.00000 3.80039 44. RY*( 10) C 2 0.00001 2.20148 45. RY*( 1) C 3 0.00372 1.12647 46. RY*( 2) C 3 0.00128 1.12756 47. RY*( 3) C 3 0.00093 0.76190 48. RY*( 4) C 3 0.00036 1.59151 49. RY*( 5) C 3 0.00023 2.01763 50. RY*( 6) C 3 0.00009 2.19575 51. RY*( 7) C 3 0.00005 2.31365 52. RY*( 8) C 3 0.00000 3.80124 53. RY*( 9) C 3 0.00001 2.29213 54. RY*( 10) C 3 0.00001 2.20099 55. RY*( 1) C 4 0.00372 1.12646 56. RY*( 2) C 4 0.00128 1.12750 57. RY*( 3) C 4 0.00093 0.76193 58. RY*( 4) C 4 0.00036 1.59156 59. RY*( 5) C 4 0.00023 2.01764 60. RY*( 6) C 4 0.00009 2.19571 61. RY*( 7) C 4 0.00005 2.31378 62. RY*( 8) C 4 0.00000 3.79029 63. RY*( 9) C 4 0.00001 2.29370 64. RY*( 10) C 4 0.00001 2.21029 65. RY*( 1) C 5 0.00372 1.12649 66. RY*( 2) C 5 0.00128 1.12734 67. RY*( 3) C 5 0.00093 0.76196 68. RY*( 4) C 5 0.00036 1.59159 69. RY*( 5) C 5 0.00023 2.01765 70. RY*( 6) C 5 0.00009 2.19566 71. RY*( 7) C 5 0.00005 2.31402 72. RY*( 8) C 5 0.00001 2.29236 73. RY*( 9) C 5 0.00000 3.80038 74. RY*( 10) C 5 0.00001 2.20147 75. RY*( 1) C 6 0.00372 1.12645 76. RY*( 2) C 6 0.00128 1.12756 77. RY*( 3) C 6 0.00093 0.76190 78. RY*( 4) C 6 0.00036 1.59151 79. RY*( 5) C 6 0.00023 2.01763 80. RY*( 6) C 6 0.00009 2.19575 81. RY*( 7) C 6 0.00005 2.31370 82. RY*( 8) C 6 0.00000 3.80120 83. RY*( 9) C 6 0.00001 2.29215 84. RY*( 10) C 6 0.00001 2.20098 85. RY*( 1) H 7 0.00117 0.66726 86. RY*( 2) H 7 0.00009 2.37471 87. RY*( 3) H 7 0.00008 2.38617 88. RY*( 4) H 7 0.00001 3.02975 89. RY*( 1) H 8 0.00183 0.68220 90. RY*( 2) H 8 0.00010 2.35433 91. RY*( 3) H 8 0.00009 2.43113 92. RY*( 4) H 8 0.00001 3.01718 93. RY*( 1) H 9 0.00117 0.66727 94. RY*( 2) H 9 0.00009 2.37474 95. RY*( 3) H 9 0.00008 2.38617 96. RY*( 4) H 9 0.00001 3.02975 97. RY*( 1) H 10 0.00183 0.68218 98. RY*( 2) H 10 0.00009 2.39391 99. RY*( 3) H 10 0.00009 2.39154 100. RY*( 4) H 10 0.00001 3.01715 101. RY*( 1) H 11 0.00117 0.66728 102. RY*( 2) H 11 0.00009 2.37472 103. RY*( 3) H 11 0.00008 2.38618 104. RY*( 4) H 11 0.00001 3.02975 105. RY*( 1) H 12 0.00183 0.68218 106. RY*( 2) H 12 0.00009 2.39391 107. RY*( 3) H 12 0.00009 2.39154 108. RY*( 4) H 12 0.00001 3.01715 109. RY*( 1) H 13 0.00117 0.66727 110. RY*( 2) H 13 0.00009 2.37472 111. RY*( 3) H 13 0.00008 2.38618 112. RY*( 4) H 13 0.00001 3.02975 113. RY*( 1) H 14 0.00117 0.66727 114. RY*( 2) H 14 0.00009 2.37474 115. RY*( 3) H 14 0.00008 2.38617 116. RY*( 4) H 14 0.00001 3.02975 117. RY*( 1) H 15 0.00183 0.68219 118. RY*( 2) H 15 0.00010 2.35433 119. RY*( 3) H 15 0.00009 2.43113 120. RY*( 4) H 15 0.00001 3.01718 121. RY*( 1) H 16 0.00183 0.68218 122. RY*( 2) H 16 0.00009 2.42999 123. RY*( 3) H 16 0.00010 2.35545 124. RY*( 4) H 16 0.00001 3.01715 125. RY*( 1) H 17 0.00117 0.66727 126. RY*( 2) H 17 0.00009 2.37471 127. RY*( 3) H 17 0.00008 2.38617 128. RY*( 4) H 17 0.00001 3.02975 129. RY*( 1) H 18 0.00183 0.68219 130. RY*( 2) H 18 0.00009 2.42999 131. RY*( 3) H 18 0.00010 2.35545 132. RY*( 4) H 18 0.00001 3.01715 133. BD*( 1) C 1 - C 2 0.01510 0.39782 134. BD*( 1) C 1 - C 6 0.01510 0.39787 135. BD*( 1) C 1 - H 10 0.01545 0.46022 136. BD*( 1) C 1 - H 11 0.01054 0.47466 137. BD*( 1) C 2 - C 3 0.01510 0.39784 138. BD*( 1) C 2 - H 8 0.01545 0.46023 139. BD*( 1) C 2 - H 9 0.01054 0.47466 140. BD*( 1) C 3 - C 4 0.01510 0.39787 141. BD*( 1) C 3 - H 7 0.01054 0.47466 142. BD*( 1) C 3 - H 18 0.01545 0.46021 143. BD*( 1) C 4 - C 5 0.01510 0.39782 144. BD*( 1) C 4 - H 12 0.01545 0.46021 145. BD*( 1) C 4 - H 13 0.01054 0.47466 146. BD*( 1) C 5 - C 6 0.01510 0.39784 147. BD*( 1) C 5 - H 14 0.01054 0.47466 148. BD*( 1) C 5 - H 15 0.01545 0.46024 149. BD*( 1) C 6 - H 16 0.01545 0.46022 150. BD*( 1) C 6 - H 17 0.01054 0.47466 ------------------------------- Total Lewis 47.69307 ( 99.3606%) Valence non-Lewis 0.24656 ( 0.5137%) Rydberg non-Lewis 0.06037 ( 0.1258%) ------------------------------- Total unit 1 48.00000 (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 --- -1.3007 0.0006 0.0008 0.0010 14.4782 28.0920 Low frequencies --- 233.7095 234.8548 379.5936 Diagonal vibrational polarizability: 0.6526267 0.6525884 0.8404514 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 -- 233.7095 234.8548 379.5934 Red. masses -- 1.7627 1.7625 1.5414 Frc consts -- 0.0567 0.0573 0.1309 IR Inten -- 0.0193 0.0192 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.14 0.04 -0.03 0.00 0.04 0.04 -0.07 2 6 0.05 -0.01 -0.06 0.01 0.04 0.12 -0.01 0.05 0.07 3 6 -0.01 0.05 -0.07 -0.04 -0.02 -0.11 -0.05 0.01 -0.07 4 6 -0.03 -0.03 0.14 0.04 -0.03 0.00 -0.04 -0.04 0.07 5 6 0.05 -0.01 -0.06 0.01 0.04 0.12 0.01 -0.05 -0.07 6 6 -0.01 0.05 -0.07 -0.04 -0.02 -0.11 0.05 -0.01 0.07 7 1 0.03 0.01 -0.20 0.03 -0.02 -0.33 0.02 0.00 -0.27 8 1 0.20 -0.11 -0.07 0.01 0.30 0.14 -0.07 0.27 0.09 9 1 0.01 0.03 -0.18 0.02 -0.04 0.34 0.00 -0.02 0.27 10 1 -0.22 -0.23 0.15 0.14 -0.12 -0.01 0.20 0.19 -0.09 11 1 0.03 0.03 0.38 0.01 -0.02 -0.01 -0.01 -0.01 -0.27 12 1 -0.22 -0.23 0.15 0.14 -0.12 -0.01 -0.20 -0.19 0.09 13 1 0.03 0.03 0.38 0.01 -0.02 -0.01 0.01 0.01 0.27 14 1 0.01 0.03 -0.18 0.02 -0.04 0.34 0.00 0.02 -0.27 15 1 0.20 -0.11 -0.07 0.01 0.30 0.14 0.07 -0.27 -0.09 16 1 -0.12 0.20 -0.08 -0.29 -0.02 -0.13 0.27 -0.08 0.09 17 1 0.03 0.01 -0.20 0.03 -0.02 -0.33 -0.02 0.00 0.27 18 1 -0.12 0.20 -0.08 -0.29 -0.02 -0.13 -0.27 0.08 -0.09 4 5 6 A A A Frequencies -- 432.4384 433.1069 522.7145 Red. masses -- 2.9744 2.9759 1.3098 Frc consts -- 0.3277 0.3289 0.2109 IR Inten -- 0.0000 0.0000 0.5364 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.06 -0.08 0.07 0.00 -0.05 -0.05 -0.02 2 6 0.11 -0.07 0.02 0.00 0.20 -0.05 -0.02 0.06 -0.02 3 6 0.09 -0.12 -0.03 0.19 0.01 -0.05 0.06 -0.02 -0.02 4 6 -0.15 -0.15 -0.06 0.08 -0.07 0.00 -0.05 -0.05 -0.02 5 6 -0.11 0.07 -0.02 0.00 -0.20 0.05 -0.02 0.06 -0.02 6 6 -0.09 0.12 0.03 -0.19 -0.01 0.05 0.06 -0.02 -0.02 7 1 0.10 0.07 0.10 0.09 -0.09 0.15 -0.03 0.01 0.24 8 1 0.20 -0.14 0.02 -0.02 0.39 -0.04 -0.08 0.31 0.00 9 1 -0.08 -0.08 -0.08 -0.08 0.10 0.16 0.01 -0.03 0.24 10 1 0.30 0.30 0.04 -0.14 0.11 0.00 -0.23 -0.22 0.00 11 1 0.10 0.09 -0.18 0.07 -0.09 0.01 0.02 0.02 0.24 12 1 -0.30 -0.30 -0.04 0.14 -0.11 0.00 -0.23 -0.22 0.00 13 1 -0.10 -0.09 0.18 -0.07 0.09 -0.01 0.02 0.02 0.24 14 1 0.08 0.08 0.08 0.08 -0.10 -0.16 0.01 -0.03 0.24 15 1 -0.20 0.14 -0.02 0.02 -0.39 0.04 -0.08 0.31 0.00 16 1 -0.18 0.21 0.02 -0.37 0.00 0.03 0.31 -0.09 0.00 17 1 -0.10 -0.07 -0.10 -0.09 0.09 -0.15 -0.03 0.01 0.24 18 1 0.18 -0.21 -0.02 0.37 0.00 -0.03 0.31 -0.09 0.00 7 8 9 A A A Frequencies -- 798.1811 798.4644 806.0470 Red. masses -- 1.4515 1.4503 3.5283 Frc consts -- 0.5449 0.5448 1.3506 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.07 -0.05 0.04 0.01 0.14 0.13 0.05 2 6 0.06 -0.01 -0.03 0.01 0.07 0.07 -0.05 0.18 -0.06 3 6 0.03 -0.06 0.04 0.06 0.02 0.06 -0.18 0.05 0.06 4 6 -0.04 -0.05 0.07 0.05 -0.04 -0.01 -0.14 -0.13 -0.05 5 6 -0.06 0.01 0.03 -0.01 -0.07 -0.07 0.04 -0.18 0.06 6 6 -0.03 0.06 -0.04 -0.06 -0.02 -0.06 0.18 -0.05 -0.06 7 1 0.14 -0.02 -0.22 0.16 -0.06 -0.28 -0.25 0.07 0.23 8 1 -0.10 0.12 -0.01 0.06 -0.34 0.04 0.00 0.01 -0.07 9 1 0.00 -0.09 0.13 -0.06 0.20 -0.33 -0.06 0.25 -0.24 10 1 -0.26 -0.27 -0.04 0.09 -0.01 0.01 0.00 0.00 0.07 11 1 0.16 0.15 0.35 -0.01 -0.04 -0.05 0.19 0.18 0.24 12 1 0.26 0.27 0.04 -0.09 0.01 -0.01 0.00 0.00 -0.07 13 1 -0.16 -0.15 -0.35 0.01 0.04 0.05 -0.19 -0.18 -0.24 14 1 0.00 0.09 -0.13 0.06 -0.20 0.33 0.06 -0.25 0.24 15 1 0.10 -0.12 0.01 -0.06 0.34 -0.04 0.00 -0.01 0.07 16 1 0.21 -0.12 -0.02 0.29 -0.04 -0.03 0.01 0.00 -0.07 17 1 -0.14 0.02 0.22 -0.16 0.06 0.28 0.25 -0.07 -0.23 18 1 -0.21 0.12 0.02 -0.29 0.04 0.03 -0.01 0.00 0.07 10 11 12 A A A Frequencies -- 868.9438 869.8726 921.7422 Red. masses -- 2.4113 2.4067 1.2869 Frc consts -- 1.0727 1.0730 0.6442 IR Inten -- 1.1161 1.1271 2.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.06 -0.08 0.09 0.00 -0.02 -0.01 0.09 2 6 -0.12 0.06 -0.04 -0.03 -0.14 0.05 -0.01 -0.01 -0.04 3 6 0.04 -0.12 -0.03 0.15 0.02 -0.06 -0.01 -0.01 -0.05 4 6 0.11 0.10 0.06 -0.08 0.09 0.00 -0.02 -0.01 0.09 5 6 -0.12 0.06 -0.04 -0.03 -0.14 0.05 -0.01 -0.01 -0.04 6 6 0.04 -0.12 -0.03 0.15 0.02 -0.06 -0.01 -0.01 -0.05 7 1 -0.03 -0.41 -0.08 0.22 0.15 -0.16 -0.11 -0.08 0.15 8 1 -0.10 -0.01 -0.04 -0.06 -0.03 0.06 0.25 0.21 -0.03 9 1 -0.39 0.01 -0.10 -0.20 -0.22 0.15 -0.10 -0.09 0.11 10 1 0.02 0.01 0.07 -0.08 0.09 0.00 0.25 0.21 0.06 11 1 0.16 0.12 0.18 -0.30 0.33 0.01 -0.11 -0.10 -0.26 12 1 0.02 0.01 0.07 -0.08 0.09 0.00 0.25 0.21 0.06 13 1 0.16 0.12 0.18 -0.30 0.33 0.01 -0.11 -0.10 -0.26 14 1 -0.39 0.01 -0.10 -0.20 -0.22 0.15 -0.10 -0.09 0.11 15 1 -0.10 -0.01 -0.04 -0.06 -0.03 0.06 0.25 0.21 -0.03 16 1 -0.02 -0.11 -0.03 0.03 0.05 -0.06 0.25 0.20 -0.03 17 1 -0.03 -0.41 -0.08 0.22 0.15 -0.16 -0.11 -0.08 0.15 18 1 -0.02 -0.11 -0.03 0.03 0.05 -0.06 0.25 0.20 -0.03 13 14 15 A A A Frequencies -- 922.2251 1038.3432 1038.9654 Red. masses -- 1.2874 1.7481 1.7452 Frc consts -- 0.6451 1.1105 1.1099 IR Inten -- 2.0585 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.04 0.04 0.03 -0.09 0.10 0.00 2 6 -0.01 0.02 0.08 -0.10 -0.06 0.02 0.08 -0.03 0.03 3 6 -0.01 0.01 -0.07 0.06 0.11 -0.01 -0.03 0.08 0.03 4 6 -0.01 0.01 -0.01 -0.04 -0.04 -0.03 0.09 -0.10 0.00 5 6 -0.01 0.02 0.08 0.10 0.06 -0.02 -0.08 0.03 -0.03 6 6 -0.01 0.01 -0.07 -0.06 -0.11 0.01 0.03 -0.08 -0.03 7 1 -0.10 0.10 0.22 0.15 0.40 -0.04 0.01 0.24 0.06 8 1 0.21 -0.26 0.06 -0.22 -0.04 0.02 0.12 0.05 0.03 9 1 -0.09 0.12 -0.24 -0.39 -0.14 0.04 0.26 0.00 0.06 10 1 0.20 -0.25 0.00 -0.02 -0.01 0.04 -0.18 0.19 0.00 11 1 -0.08 0.10 0.02 0.05 0.05 0.07 -0.34 0.34 0.00 12 1 0.20 -0.25 0.00 0.02 0.01 -0.04 0.18 -0.19 0.00 13 1 -0.08 0.10 0.02 -0.05 -0.05 -0.07 0.34 -0.34 0.00 14 1 -0.09 0.12 -0.24 0.39 0.14 -0.04 -0.26 0.00 -0.06 15 1 0.21 -0.26 0.06 0.22 0.04 -0.02 -0.12 -0.05 -0.03 16 1 0.21 -0.25 -0.05 -0.05 -0.22 0.02 -0.05 -0.11 -0.03 17 1 -0.10 0.10 0.22 -0.15 -0.40 0.04 -0.01 -0.24 -0.06 18 1 0.21 -0.25 -0.05 0.05 0.22 -0.02 0.05 0.11 0.03 16 17 18 A A A Frequencies -- 1047.0325 1077.5544 1102.3133 Red. masses -- 2.6138 1.0106 2.5462 Frc consts -- 1.6883 0.6913 1.8229 IR Inten -- 1.5288 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.02 0.00 0.00 0.00 0.11 -0.11 0.00 2 6 -0.04 0.15 0.02 -0.01 0.00 0.00 -0.15 -0.04 0.00 3 6 0.15 -0.04 0.02 0.00 -0.01 0.00 0.04 0.15 0.00 4 6 -0.11 -0.11 0.02 0.00 0.00 0.00 0.11 -0.11 0.00 5 6 -0.04 0.15 0.02 0.01 0.00 0.00 -0.15 -0.04 0.00 6 6 0.15 -0.04 0.02 0.00 0.01 0.00 0.04 0.15 0.00 7 1 0.24 -0.07 -0.24 -0.05 -0.17 0.00 0.05 0.17 0.00 8 1 0.04 -0.15 0.00 0.36 0.09 0.00 -0.33 -0.08 0.00 9 1 -0.06 0.24 -0.24 -0.17 -0.04 0.00 -0.17 -0.04 0.00 10 1 0.11 0.11 0.00 0.26 -0.26 0.00 0.23 -0.24 0.00 11 1 -0.18 -0.17 -0.24 -0.13 0.13 0.00 0.12 -0.13 0.00 12 1 0.11 0.11 0.00 -0.26 0.26 0.00 0.23 -0.24 0.00 13 1 -0.18 -0.17 -0.24 0.13 -0.13 0.00 0.12 -0.13 0.00 14 1 -0.06 0.24 -0.24 0.17 0.04 0.00 -0.17 -0.04 0.00 15 1 0.04 -0.15 0.00 -0.36 -0.09 0.00 -0.33 -0.08 0.00 16 1 -0.15 0.04 0.00 -0.10 -0.35 0.00 0.09 0.32 0.00 17 1 0.24 -0.07 -0.24 0.05 0.17 0.00 0.05 0.17 0.00 18 1 -0.15 0.04 0.00 0.10 0.35 0.00 0.09 0.32 0.00 19 20 21 A A A Frequencies -- 1134.1713 1187.5168 1293.0066 Red. masses -- 1.0797 2.2438 1.2920 Frc consts -- 0.8183 1.8643 1.2726 IR Inten -- 0.0000 0.0000 2.9417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.01 0.14 0.00 0.00 -0.08 2 6 -0.03 -0.01 0.00 0.00 -0.01 -0.14 0.00 0.00 0.08 3 6 0.01 0.03 0.00 0.01 0.00 0.14 0.00 -0.01 0.00 4 6 0.02 -0.02 0.00 0.01 0.01 -0.14 0.00 0.00 -0.08 5 6 -0.03 -0.01 0.00 0.00 0.01 0.14 0.00 0.00 0.08 6 6 0.01 0.03 0.00 -0.01 0.00 -0.14 0.00 -0.01 0.00 7 1 -0.11 -0.39 0.00 0.12 -0.03 -0.18 -0.06 -0.22 0.00 8 1 -0.03 -0.01 0.00 -0.07 0.29 -0.11 0.28 -0.08 0.07 9 1 0.39 0.10 0.00 0.03 -0.12 0.18 -0.13 0.02 -0.06 10 1 0.02 -0.02 0.00 0.21 0.21 0.11 -0.27 0.06 -0.07 11 1 -0.28 0.29 0.00 -0.09 -0.09 -0.18 0.11 -0.05 0.06 12 1 0.02 -0.02 0.00 -0.21 -0.21 -0.11 -0.26 0.06 -0.07 13 1 -0.28 0.29 0.00 0.09 0.09 0.18 0.11 -0.05 0.06 14 1 0.39 0.10 0.00 -0.03 0.12 -0.18 -0.13 0.02 -0.06 15 1 -0.03 -0.01 0.00 0.07 -0.29 0.11 0.28 -0.08 0.07 16 1 0.01 0.03 0.00 0.28 -0.08 -0.11 0.13 0.46 0.00 17 1 -0.11 -0.39 0.00 -0.12 0.03 0.18 -0.06 -0.22 0.00 18 1 0.01 0.03 0.00 -0.28 0.08 0.11 0.13 0.46 0.00 22 23 24 A A A Frequencies -- 1293.0990 1298.2046 1298.4534 Red. masses -- 1.2918 1.2332 1.2336 Frc consts -- 1.2726 1.2245 1.2254 IR Inten -- 2.9400 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.03 -0.04 -0.03 0.04 -0.03 0.01 2 6 -0.01 0.00 -0.05 0.03 0.04 -0.02 -0.04 0.03 -0.03 3 6 0.00 0.00 0.09 -0.03 -0.04 0.01 0.04 -0.03 -0.03 4 6 -0.01 0.01 -0.04 0.03 0.04 0.03 -0.04 0.03 -0.01 5 6 -0.01 0.00 -0.05 -0.03 -0.04 0.02 0.04 -0.03 0.03 6 6 0.00 0.00 0.09 0.03 0.04 -0.01 -0.04 0.03 0.03 7 1 0.06 -0.01 -0.07 0.10 0.43 0.02 0.10 0.13 -0.06 8 1 0.37 0.19 -0.04 0.22 0.09 -0.03 -0.21 -0.02 -0.03 9 1 -0.18 -0.08 0.04 -0.35 -0.05 -0.04 0.28 0.12 -0.05 10 1 0.24 -0.36 -0.04 0.01 -0.07 -0.04 0.22 -0.21 0.01 11 1 -0.12 0.16 0.03 -0.10 0.02 -0.06 -0.31 0.34 0.01 12 1 0.24 -0.36 -0.04 -0.01 0.07 0.04 -0.22 0.21 -0.01 13 1 -0.12 0.16 0.03 0.10 -0.02 0.06 0.31 -0.34 -0.01 14 1 -0.18 -0.08 0.04 0.35 0.05 0.04 -0.28 -0.12 0.05 15 1 0.37 0.19 -0.04 -0.22 -0.09 0.03 0.21 0.02 0.03 16 1 -0.16 0.03 0.08 0.10 0.28 -0.01 -0.02 0.11 0.04 17 1 0.06 -0.01 -0.07 -0.10 -0.43 -0.02 -0.10 -0.13 0.06 18 1 -0.16 0.03 0.08 -0.09 -0.28 0.01 0.02 -0.11 -0.04 25 26 27 A A A Frequencies -- 1353.3210 1384.8669 1390.3979 Red. masses -- 1.3044 1.3353 1.5142 Frc consts -- 1.4076 1.5089 1.7247 IR Inten -- 0.0000 0.0006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.05 -0.05 0.00 -0.03 -0.04 0.02 2 6 -0.07 -0.02 0.00 -0.07 -0.02 0.00 0.09 0.05 0.01 3 6 -0.02 -0.06 0.00 0.02 0.07 0.00 -0.05 -0.09 -0.01 4 6 0.05 -0.05 0.00 0.05 -0.05 0.00 0.03 0.04 -0.02 5 6 0.07 0.02 0.00 -0.07 -0.02 0.00 -0.09 -0.05 -0.01 6 6 0.02 0.06 0.00 0.02 0.07 0.00 0.05 0.09 0.01 7 1 0.10 0.35 0.00 0.01 0.03 0.00 0.01 0.14 0.00 8 1 0.16 0.04 0.00 0.39 0.10 0.00 -0.42 -0.17 0.01 9 1 0.36 0.09 0.00 -0.03 -0.01 0.00 -0.14 0.00 0.00 10 1 0.11 -0.12 0.00 -0.28 0.28 0.00 0.08 0.10 0.02 11 1 0.26 -0.26 0.00 0.03 -0.03 0.00 -0.04 -0.04 -0.01 12 1 -0.11 0.12 0.00 -0.28 0.28 0.00 -0.08 -0.10 -0.02 13 1 -0.26 0.26 0.00 0.03 -0.03 0.00 0.04 0.04 0.01 14 1 -0.36 -0.09 0.00 -0.03 -0.01 0.00 0.14 0.00 0.00 15 1 -0.16 -0.04 0.00 0.39 0.10 0.00 0.42 0.17 -0.01 16 1 -0.05 -0.16 0.00 -0.11 -0.39 0.00 -0.18 -0.43 0.01 17 1 -0.10 -0.35 0.00 0.01 0.03 0.00 -0.01 -0.14 0.00 18 1 0.05 0.16 0.00 -0.11 -0.39 0.00 0.18 0.43 -0.01 28 29 30 A A A Frequencies -- 1390.8606 1393.4858 1393.8250 Red. masses -- 1.5167 1.4301 1.4320 Frc consts -- 1.7286 1.6361 1.6391 IR Inten -- 0.0000 2.8153 2.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.02 0.00 0.07 -0.08 0.00 2 6 -0.07 0.03 0.02 0.09 0.00 0.00 0.05 0.04 0.00 3 6 0.03 -0.06 0.02 0.01 0.10 0.00 -0.04 -0.04 0.00 4 6 -0.08 0.08 0.00 -0.03 -0.02 0.00 0.07 -0.08 0.00 5 6 0.07 -0.03 -0.02 0.09 0.00 0.00 0.05 0.04 0.00 6 6 -0.03 0.06 -0.02 0.01 0.10 0.00 -0.04 -0.04 0.00 7 1 0.07 0.06 -0.01 -0.15 -0.43 0.04 0.00 0.24 0.07 8 1 0.29 -0.04 0.01 -0.18 -0.07 0.01 -0.12 0.00 -0.01 9 1 0.07 0.07 -0.01 -0.40 -0.14 0.04 -0.28 -0.01 -0.06 10 1 -0.37 0.37 0.00 -0.02 -0.04 -0.01 -0.16 0.17 0.00 11 1 -0.11 0.12 0.00 -0.03 -0.07 -0.08 -0.35 0.36 0.00 12 1 0.37 -0.37 0.00 -0.02 -0.04 -0.01 -0.16 0.17 0.00 13 1 0.11 -0.12 0.00 -0.03 -0.07 -0.08 -0.35 0.36 0.00 14 1 -0.07 -0.07 0.01 -0.40 -0.14 0.04 -0.28 -0.01 -0.06 15 1 -0.29 0.04 -0.01 -0.18 -0.07 0.01 -0.12 0.00 -0.01 16 1 0.04 -0.27 -0.01 -0.07 -0.19 0.01 -0.01 0.10 0.01 17 1 -0.07 -0.06 0.01 -0.15 -0.43 0.04 0.00 0.24 0.07 18 1 -0.04 0.27 0.01 -0.07 -0.19 0.01 -0.01 0.10 0.01 31 32 33 A A A Frequencies -- 1496.1875 1496.3393 1503.4166 Red. masses -- 1.0871 1.0869 1.1020 Frc consts -- 1.4338 1.4338 1.4675 IR Inten -- 0.0000 0.0000 2.6438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.02 0.00 0.01 0.03 0.03 0.02 2 6 -0.02 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.01 -0.01 3 6 -0.02 0.02 0.02 -0.03 0.00 0.02 0.03 -0.01 -0.02 4 6 0.02 0.03 0.03 -0.02 0.00 -0.01 0.03 0.03 0.02 5 6 0.02 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.01 -0.01 6 6 0.02 -0.02 -0.02 0.03 0.00 -0.02 0.03 -0.01 -0.02 7 1 0.09 -0.02 -0.27 0.09 -0.03 -0.28 -0.07 0.05 0.28 8 1 0.09 -0.10 -0.01 -0.08 0.37 0.04 0.04 -0.12 -0.01 9 1 0.01 -0.04 0.11 -0.03 0.12 -0.37 0.05 -0.03 0.12 10 1 0.26 0.28 -0.04 -0.11 -0.02 0.01 -0.27 -0.27 0.04 11 1 0.09 0.09 0.37 -0.02 -0.02 -0.09 -0.07 -0.08 -0.36 12 1 -0.26 -0.28 0.04 0.11 0.02 -0.01 -0.27 -0.27 0.04 13 1 -0.09 -0.09 -0.37 0.02 0.02 0.09 -0.07 -0.08 -0.36 14 1 -0.01 0.04 -0.11 0.03 -0.12 0.37 0.05 -0.03 0.12 15 1 -0.09 0.10 0.01 0.08 -0.37 -0.04 0.04 -0.12 -0.01 16 1 -0.25 0.12 -0.03 -0.29 0.04 -0.03 -0.29 0.09 -0.03 17 1 -0.09 0.02 0.27 -0.09 0.03 0.28 -0.07 0.05 0.28 18 1 0.25 -0.12 0.03 0.29 -0.04 0.03 -0.29 0.09 -0.03 34 35 36 A A A Frequencies -- 1503.5891 1506.5623 1524.0671 Red. masses -- 1.1018 1.0784 1.1006 Frc consts -- 1.4676 1.4422 1.5062 IR Inten -- 2.6109 10.9145 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.02 0.02 -0.02 -0.02 -0.02 2 6 -0.01 0.04 -0.02 0.01 -0.02 0.02 0.01 -0.03 0.02 3 6 -0.03 0.00 0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 6 0.01 0.00 0.01 0.02 0.02 0.02 0.02 0.02 0.02 5 6 -0.01 0.04 -0.02 0.01 -0.02 0.02 -0.01 0.03 -0.02 6 6 -0.03 0.00 0.02 -0.02 0.01 0.02 -0.03 0.01 0.02 7 1 0.08 0.00 -0.27 0.09 -0.02 -0.26 -0.07 0.02 0.27 8 1 0.10 -0.38 -0.04 -0.07 0.27 0.03 -0.07 0.28 0.03 9 1 0.02 -0.11 0.37 -0.02 0.09 -0.26 -0.02 0.07 -0.27 10 1 -0.08 -0.06 0.01 -0.22 -0.22 0.04 0.21 0.20 -0.03 11 1 -0.05 0.01 -0.09 -0.07 -0.07 -0.29 0.06 0.05 0.28 12 1 -0.08 -0.06 0.01 -0.22 -0.22 0.04 -0.21 -0.20 0.03 13 1 -0.05 0.01 -0.09 -0.07 -0.07 -0.29 -0.06 -0.05 -0.28 14 1 0.02 -0.11 0.37 -0.02 0.09 -0.26 0.02 -0.07 0.27 15 1 0.10 -0.38 -0.04 -0.07 0.27 0.03 0.07 -0.28 -0.03 16 1 0.28 -0.07 0.03 0.26 -0.07 0.03 0.28 -0.08 0.03 17 1 0.08 0.00 -0.27 0.09 -0.02 -0.26 0.07 -0.02 -0.27 18 1 0.28 -0.07 0.03 0.26 -0.07 0.03 -0.28 0.08 -0.03 37 38 39 A A A Frequencies -- 3014.0021 3014.0993 3016.8006 Red. masses -- 1.0684 1.0683 1.0727 Frc consts -- 5.7182 5.7184 5.7521 IR Inten -- 32.8350 32.9339 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.01 -0.03 3 6 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.03 4 6 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 -0.03 5 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.03 6 6 -0.01 0.00 0.03 -0.01 0.00 0.02 0.01 0.00 -0.03 7 1 0.13 -0.04 0.06 0.08 -0.02 0.04 0.06 -0.02 0.03 8 1 0.00 0.00 -0.01 0.01 -0.03 0.55 0.01 -0.02 0.39 9 1 -0.01 0.00 0.00 0.04 -0.15 -0.07 0.01 -0.05 -0.03 10 1 0.02 0.02 0.48 -0.01 -0.01 -0.27 -0.02 -0.02 -0.40 11 1 0.09 0.09 -0.06 -0.06 -0.05 0.03 -0.04 -0.04 0.03 12 1 0.02 0.02 0.48 -0.01 -0.01 -0.27 0.02 0.02 0.40 13 1 0.09 0.09 -0.06 -0.06 -0.05 0.03 0.04 0.04 -0.03 14 1 -0.01 0.00 0.00 0.04 -0.15 -0.07 -0.01 0.05 0.03 15 1 0.00 0.00 -0.01 0.01 -0.03 0.55 -0.01 0.02 -0.39 16 1 0.02 -0.01 -0.47 0.01 0.00 -0.28 -0.02 0.01 0.41 17 1 0.13 -0.04 0.06 0.08 -0.02 0.04 -0.06 0.02 -0.03 18 1 0.02 -0.01 -0.48 0.01 0.00 -0.28 0.02 -0.01 -0.41 40 41 42 A A A Frequencies -- 3018.9805 3019.0454 3022.2374 Red. masses -- 1.0613 1.0612 1.0599 Frc consts -- 5.6989 5.6990 5.7038 IR Inten -- 0.0000 0.0000 68.6943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 0.02 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.01 -0.02 0.02 3 6 -0.02 0.01 0.03 0.01 0.00 -0.01 -0.02 0.01 0.01 4 6 0.02 0.02 0.02 0.01 0.01 0.02 0.02 0.02 0.02 5 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.01 -0.02 0.02 6 6 0.02 -0.01 -0.03 -0.01 0.00 0.01 -0.02 0.01 0.01 7 1 0.26 -0.07 0.11 -0.11 0.03 -0.05 0.26 -0.07 0.11 8 1 0.00 0.00 -0.06 0.01 -0.02 0.48 0.00 0.01 -0.29 9 1 -0.01 0.03 0.01 0.07 -0.28 -0.12 -0.07 0.26 0.11 10 1 0.01 0.01 0.39 0.01 0.01 0.28 -0.01 -0.01 -0.29 11 1 0.17 0.16 -0.10 0.12 0.12 -0.07 -0.19 -0.19 0.11 12 1 -0.01 -0.01 -0.39 -0.01 -0.01 -0.28 -0.01 -0.01 -0.29 13 1 -0.17 -0.16 0.10 -0.12 -0.12 0.07 -0.19 -0.19 0.11 14 1 0.01 -0.03 -0.01 -0.07 0.28 0.12 -0.07 0.26 0.11 15 1 0.00 0.00 0.06 -0.01 0.02 -0.48 0.00 0.01 -0.29 16 1 -0.02 0.01 0.43 0.01 0.00 -0.19 0.01 0.00 -0.28 17 1 -0.26 0.07 -0.11 0.11 -0.03 0.05 0.26 -0.07 0.11 18 1 0.02 -0.01 -0.43 -0.01 0.00 0.19 0.01 0.00 -0.28 43 44 45 A A A Frequencies -- 3064.5460 3064.5713 3067.6472 Red. masses -- 1.0946 1.0946 1.0905 Frc consts -- 6.0565 6.0567 6.0461 IR Inten -- 112.7523 112.6912 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.02 0.02 2 6 0.01 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.03 -0.02 3 6 -0.02 0.00 -0.01 -0.04 0.01 -0.03 0.03 -0.01 0.02 4 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.02 0.02 -0.02 5 6 0.01 -0.02 -0.02 -0.01 0.03 0.02 -0.01 0.03 0.02 6 6 -0.02 0.00 -0.01 -0.04 0.01 -0.03 -0.03 0.01 -0.02 7 1 0.19 -0.06 0.07 0.46 -0.13 0.18 -0.36 0.10 -0.14 8 1 0.00 -0.01 0.09 0.00 0.01 -0.13 0.00 -0.01 0.05 9 1 -0.08 0.30 0.12 0.10 -0.40 -0.15 -0.09 0.36 0.14 10 1 -0.01 -0.01 -0.16 0.00 0.00 -0.02 -0.01 -0.01 -0.06 11 1 0.37 0.36 -0.19 0.04 0.05 -0.02 0.28 0.27 -0.14 12 1 -0.01 -0.01 -0.16 0.00 0.00 -0.02 0.01 0.01 0.06 13 1 0.37 0.36 -0.19 0.04 0.05 -0.02 -0.28 -0.27 0.14 14 1 -0.08 0.30 0.12 0.10 -0.40 -0.15 0.09 -0.36 -0.14 15 1 0.00 -0.01 0.09 0.00 0.01 -0.13 0.00 0.01 -0.05 16 1 -0.01 0.00 0.06 -0.01 0.00 0.15 -0.01 0.00 0.05 17 1 0.19 -0.06 0.07 0.46 -0.13 0.18 0.36 -0.10 0.14 18 1 -0.01 0.00 0.06 -0.01 0.00 0.14 0.01 0.00 -0.05 46 47 48 A A A Frequencies -- 3068.0934 3068.1330 3076.3000 Red. masses -- 1.1035 1.1035 1.1054 Frc consts -- 6.1201 6.1204 6.1633 IR Inten -- 0.0000 0.0000 146.9707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.00 0.00 -0.01 -0.01 -0.01 0.03 2 6 0.00 0.01 0.01 0.01 -0.03 -0.04 -0.01 0.02 0.03 3 6 -0.02 0.01 -0.03 -0.03 0.01 -0.03 0.02 -0.01 0.03 4 6 0.02 0.02 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.03 5 6 0.00 -0.01 -0.01 -0.01 0.03 0.04 -0.01 0.02 0.03 6 6 0.02 -0.01 0.03 0.03 -0.01 0.03 0.02 -0.01 0.03 7 1 0.29 -0.08 0.11 0.33 -0.09 0.13 -0.26 0.07 -0.10 8 1 -0.01 0.01 -0.11 0.00 -0.02 0.29 -0.01 0.02 -0.29 9 1 0.04 -0.16 -0.06 -0.10 0.41 0.16 0.07 -0.26 -0.10 10 1 -0.02 -0.02 -0.31 0.01 0.00 0.06 -0.02 -0.02 -0.29 11 1 0.31 0.31 -0.16 -0.06 -0.06 0.03 0.19 0.19 -0.10 12 1 0.02 0.02 0.31 -0.01 0.00 -0.06 -0.02 -0.02 -0.29 13 1 -0.31 -0.31 0.16 0.06 0.06 -0.03 0.19 0.19 -0.10 14 1 -0.04 0.16 0.06 0.10 -0.41 -0.16 0.07 -0.26 -0.10 15 1 0.01 -0.01 0.11 0.00 0.02 -0.29 -0.01 0.02 -0.29 16 1 0.01 -0.01 -0.20 0.02 0.00 -0.24 0.02 -0.01 -0.29 17 1 -0.29 0.08 -0.11 -0.33 0.09 -0.13 -0.26 0.07 -0.10 18 1 -0.01 0.01 0.20 -0.02 0.00 0.24 0.02 -0.01 -0.29 ------------------- - 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 421.40313 421.45291 738.95211 X 0.99995 0.00955 0.00000 Y -0.00955 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20554 0.20551 0.11721 Rotational constants (GHZ): 4.28270 4.28219 2.44230 Zero-point vibrational energy 447893.4 (Joules/Mol) 107.04909 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.26 337.90 546.15 622.18 623.14 (Kelvin) 752.07 1148.40 1148.81 1159.72 1250.21 1251.55 1326.18 1326.87 1493.94 1494.84 1506.44 1550.36 1585.98 1631.82 1708.57 1860.35 1860.48 1867.82 1868.18 1947.12 1992.51 2000.47 2001.14 2004.91 2005.40 2152.68 2152.90 2163.08 2163.33 2167.60 2192.79 4336.47 4336.61 4340.50 4343.63 4343.73 4348.32 4409.19 4409.23 4413.65 4414.30 4414.35 4426.10 Zero-point correction= 0.170594 (Hartree/Particle) Thermal correction to Energy= 0.176302 Thermal correction to Enthalpy= 0.177246 Thermal correction to Gibbs Free Energy= 0.141818 Sum of electronic and zero-point Energies= -235.726571 Sum of electronic and thermal Energies= -235.720863 Sum of electronic and thermal Enthalpies= -235.719919 Sum of electronic and thermal Free Energies= -235.755347 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.631 22.785 74.565 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.376 Vibrational 108.854 16.823 8.988 Vibration 1 0.654 1.789 1.850 Vibration 2 0.655 1.787 1.842 Vibration 3 0.750 1.514 1.041 Vibration 4 0.793 1.400 0.851 Vibration 5 0.794 1.398 0.849 Vibration 6 0.878 1.200 0.604 Q Log10(Q) Ln(Q) Total Bot 0.586810D-65 -65.231503 -150.201086 Total V=0 0.172160D+14 13.235933 30.476862 Vib (Bot) 0.149285D-77 -77.825983 -179.200948 Vib (Bot) 1 0.841372D+00 -0.075012 -0.172721 Vib (Bot) 2 0.836842D+00 -0.077357 -0.178120 Vib (Bot) 3 0.476449D+00 -0.321983 -0.741394 Vib (Bot) 4 0.402154D+00 -0.395608 -0.910920 Vib (Bot) 5 0.401323D+00 -0.396506 -0.912989 Vib (Bot) 6 0.308030D+00 -0.511407 -1.177558 Vib (V=0) 0.437979D+01 0.641453 1.477001 Vib (V=0) 1 0.147873D+01 0.169888 0.391182 Vib (V=0) 2 0.147484D+01 0.168744 0.388547 Vib (V=0) 3 0.119065D+01 0.075786 0.174503 Vib (V=0) 4 0.114166D+01 0.057537 0.132484 Vib (V=0) 5 0.114114D+01 0.057339 0.132027 Vib (V=0) 6 0.108727D+01 0.036336 0.083667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.129681D+06 5.112878 11.772837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055184 -0.000023715 -0.000011836 2 6 -0.000007170 0.000021800 -0.000015450 3 6 -0.000006535 -0.000008865 0.000010061 4 6 -0.000054859 0.000023454 0.000013293 5 6 0.000006597 -0.000022517 0.000015839 6 6 0.000006260 0.000009600 -0.000011668 7 1 -0.000005478 -0.000003280 -0.000007109 8 1 -0.000000655 -0.000006415 0.000002592 9 1 -0.000004387 -0.000003963 0.000010080 10 1 0.000004923 -0.000001629 -0.000000545 11 1 0.000002009 0.000004285 -0.000008307 12 1 -0.000004954 0.000001985 0.000000284 13 1 -0.000002209 -0.000004077 0.000007414 14 1 0.000004611 0.000004338 -0.000010302 15 1 0.000000707 0.000006423 -0.000002786 16 1 -0.000002665 0.000002918 -0.000002026 17 1 0.000005631 0.000002793 0.000008150 18 1 0.000002990 -0.000003135 0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055184 RMS 0.000013868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042511 RMS 0.000008031 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 --- 0.00434 0.00438 0.00500 0.01483 0.01484 Eigenvalues --- 0.03299 0.03811 0.03813 0.03928 0.03930 Eigenvalues --- 0.04014 0.04040 0.04893 0.04900 0.05209 Eigenvalues --- 0.06198 0.06240 0.06243 0.06899 0.07284 Eigenvalues --- 0.07287 0.07687 0.08048 0.08057 0.09792 Eigenvalues --- 0.10985 0.10987 0.18514 0.18535 0.22416 Eigenvalues --- 0.24443 0.24923 0.24977 0.27606 0.27643 Eigenvalues --- 0.28963 0.32378 0.32381 0.32440 0.32443 Eigenvalues --- 0.32524 0.32769 0.33278 0.33279 0.33302 Eigenvalues --- 0.33508 0.33511 0.33922 Angle between quadratic step and forces= 62.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90433 -0.00004 0.00000 -0.00015 -0.00015 2.90418 R2 2.90424 0.00002 0.00000 0.00007 0.00007 2.90431 R3 2.07792 0.00000 0.00000 0.00000 0.00000 2.07792 R4 2.07260 0.00000 0.00000 -0.00002 -0.00002 2.07258 R5 2.90429 -0.00001 0.00000 -0.00005 -0.00005 2.90424 R6 2.07790 0.00000 0.00000 0.00002 0.00002 2.07791 R7 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07259 R8 2.90424 0.00002 0.00000 0.00007 0.00007 2.90431 R9 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07258 R10 2.07793 0.00000 0.00000 0.00000 0.00000 2.07792 R11 2.90433 -0.00004 0.00000 -0.00015 -0.00015 2.90418 R12 2.07793 0.00000 0.00000 0.00000 0.00000 2.07792 R13 2.07260 0.00000 0.00000 -0.00002 -0.00002 2.07258 R14 2.90430 -0.00001 0.00000 -0.00006 -0.00006 2.90424 R15 2.07261 -0.00001 0.00000 -0.00002 -0.00002 2.07259 R16 2.07789 0.00000 0.00000 0.00002 0.00002 2.07791 R17 2.07792 0.00000 0.00000 0.00000 0.00000 2.07792 R18 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07258 A1 1.94627 0.00000 0.00000 -0.00003 -0.00003 1.94624 A2 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A3 1.92466 0.00000 0.00000 0.00010 0.00010 1.92476 A4 1.90412 0.00000 0.00000 -0.00004 -0.00004 1.90407 A5 1.92464 0.00000 0.00000 0.00001 0.00001 1.92465 A6 1.85767 0.00000 0.00000 -0.00004 -0.00004 1.85763 A7 1.94632 -0.00001 0.00000 -0.00006 -0.00006 1.94625 A8 1.90410 0.00000 0.00000 -0.00002 -0.00002 1.90409 A9 1.92469 -0.00001 0.00000 -0.00004 -0.00004 1.92465 A10 1.90405 0.00000 0.00000 0.00008 0.00008 1.90413 A11 1.92464 0.00001 0.00000 0.00010 0.00010 1.92474 A12 1.85769 0.00000 0.00000 -0.00006 -0.00006 1.85763 A13 1.94618 0.00001 0.00000 0.00005 0.00005 1.94623 A14 1.92474 -0.00001 0.00000 -0.00004 -0.00004 1.92470 A15 1.90415 0.00000 0.00000 -0.00007 -0.00007 1.90408 A16 1.92464 0.00001 0.00000 0.00011 0.00011 1.92475 A17 1.90411 0.00000 0.00000 -0.00001 -0.00001 1.90411 A18 1.85768 0.00000 0.00000 -0.00005 -0.00005 1.85762 A19 1.94626 0.00000 0.00000 -0.00002 -0.00002 1.94624 A20 1.90411 0.00000 0.00000 -0.00004 -0.00004 1.90407 A21 1.92466 0.00000 0.00000 0.00000 0.00000 1.92465 A22 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A23 1.92466 0.00000 0.00000 0.00010 0.00010 1.92476 A24 1.85766 0.00000 0.00000 -0.00004 -0.00004 1.85763 A25 1.94632 -0.00001 0.00000 -0.00007 -0.00007 1.94625 A26 1.92470 -0.00001 0.00000 -0.00004 -0.00004 1.92465 A27 1.90410 0.00000 0.00000 -0.00002 -0.00002 1.90409 A28 1.92463 0.00001 0.00000 0.00011 0.00011 1.92474 A29 1.90406 0.00000 0.00000 0.00007 0.00007 1.90413 A30 1.85769 0.00000 0.00000 -0.00006 -0.00006 1.85763 A31 1.94619 0.00001 0.00000 0.00004 0.00004 1.94623 A32 1.90412 0.00000 0.00000 -0.00001 -0.00001 1.90411 A33 1.92463 0.00001 0.00000 0.00012 0.00012 1.92475 A34 1.90415 0.00000 0.00000 -0.00007 -0.00007 1.90408 A35 1.92473 -0.00001 0.00000 -0.00003 -0.00003 1.92470 A36 1.85768 0.00000 0.00000 -0.00006 -0.00006 1.85762 D1 -0.95329 0.00001 0.00000 -0.00001 -0.00001 -0.95330 D2 1.15106 0.00001 0.00000 0.00003 0.00003 1.15109 D3 -3.09775 0.00000 0.00000 -0.00007 -0.00007 -3.09782 D4 1.15114 0.00000 0.00000 -0.00009 -0.00009 1.15105 D5 -3.02770 0.00000 0.00000 -0.00004 -0.00004 -3.02774 D6 -0.99333 0.00000 0.00000 -0.00014 -0.00014 -0.99347 D7 -3.09769 0.00000 0.00000 -0.00008 -0.00008 -3.09777 D8 -0.99335 0.00000 0.00000 -0.00003 -0.00003 -0.99338 D9 1.04103 0.00000 0.00000 -0.00013 -0.00013 1.04089 D10 0.95320 0.00000 0.00000 0.00009 0.00009 0.95329 D11 -1.15120 0.00000 0.00000 0.00016 0.00016 -1.15104 D12 3.09764 0.00000 0.00000 0.00017 0.00017 3.09781 D13 -1.15125 0.00000 0.00000 0.00014 0.00014 -1.15111 D14 3.02754 0.00000 0.00000 0.00021 0.00021 3.02775 D15 0.99320 0.00000 0.00000 0.00022 0.00022 0.99342 D16 3.09761 0.00001 0.00000 0.00021 0.00021 3.09782 D17 0.99321 0.00000 0.00000 0.00028 0.00028 0.99349 D18 -1.04113 0.00000 0.00000 0.00029 0.00029 -1.04084 D19 0.95327 0.00000 0.00000 0.00003 0.00003 0.95330 D20 3.09767 0.00001 0.00000 0.00018 0.00018 3.09785 D21 -1.15110 0.00000 0.00000 0.00005 0.00005 -1.15105 D22 -1.15111 0.00000 0.00000 0.00004 0.00004 -1.15107 D23 0.99330 0.00001 0.00000 0.00019 0.00019 0.99349 D24 3.02771 0.00000 0.00000 0.00006 0.00006 3.02777 D25 3.09777 0.00000 0.00000 0.00000 0.00000 3.09777 D26 -1.04101 0.00000 0.00000 0.00015 0.00015 -1.04086 D27 0.99340 -0.00001 0.00000 0.00003 0.00003 0.99343 D28 -0.95325 0.00000 0.00000 -0.00004 -0.00004 -0.95329 D29 1.15119 0.00000 0.00000 -0.00008 -0.00008 1.15111 D30 -3.09767 -0.00001 0.00000 -0.00015 -0.00015 -3.09782 D31 -3.09770 0.00000 0.00000 -0.00011 -0.00011 -3.09781 D32 -0.99326 0.00000 0.00000 -0.00015 -0.00015 -0.99342 D33 1.04106 0.00000 0.00000 -0.00022 -0.00022 1.04084 D34 1.15114 0.00000 0.00000 -0.00010 -0.00010 1.15104 D35 -3.02761 0.00000 0.00000 -0.00014 -0.00014 -3.02775 D36 -0.99328 0.00000 0.00000 -0.00021 -0.00021 -0.99349 D37 0.95330 -0.00001 0.00000 0.00000 0.00000 0.95330 D38 3.09776 0.00000 0.00000 0.00006 0.00006 3.09782 D39 -1.15105 -0.00001 0.00000 -0.00004 -0.00004 -1.15109 D40 -1.15111 0.00000 0.00000 0.00006 0.00006 -1.15105 D41 0.99334 0.00000 0.00000 0.00012 0.00012 0.99347 D42 3.02772 0.00000 0.00000 0.00002 0.00002 3.02774 D43 3.09772 0.00000 0.00000 0.00005 0.00005 3.09777 D44 -1.04101 0.00000 0.00000 0.00011 0.00011 -1.04089 D45 0.99337 0.00000 0.00000 0.00001 0.00001 0.99338 D46 -0.95324 0.00000 0.00000 -0.00006 -0.00006 -0.95330 D47 1.15114 0.00000 0.00000 -0.00010 -0.00010 1.15105 D48 -3.09763 -0.00001 0.00000 -0.00023 -0.00023 -3.09785 D49 -3.09773 0.00000 0.00000 -0.00004 -0.00004 -3.09777 D50 -0.99335 0.00001 0.00000 -0.00007 -0.00007 -0.99343 D51 1.04106 0.00000 0.00000 -0.00020 -0.00020 1.04086 D52 1.15114 0.00000 0.00000 -0.00008 -0.00008 1.15107 D53 -3.02766 0.00000 0.00000 -0.00011 -0.00011 -3.02777 D54 -0.99325 -0.00001 0.00000 -0.00024 -0.00024 -0.99349 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.043330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0968 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5369 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0968 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5369 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0968 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0996 -DE/DX = 0.0 ! ! R17 R(6,16) 1.0996 -DE/DX = 0.0 ! ! R18 R(6,17) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5129 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0998 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.2747 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.0978 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.274 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.4365 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5158 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.097 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2769 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0942 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2739 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.4377 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5079 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2793 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.0997 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.274 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.0977 -DE/DX = 0.0 ! ! A18 A(7,3,18) 106.4372 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5124 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.0976 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.2746 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.0998 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.275 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.4363 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5159 -DE/DX = 0.0 ! ! A26 A(4,5,14) 110.2771 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.097 -DE/DX = 0.0 ! ! A28 A(6,5,14) 110.2733 -DE/DX = 0.0 ! ! A29 A(6,5,15) 109.0944 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.4377 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.5087 -DE/DX = 0.0 ! ! A32 A(1,6,16) 109.0979 -DE/DX = 0.0 ! ! A33 A(1,6,17) 110.2734 -DE/DX = 0.0 ! ! A34 A(5,6,16) 109.0997 -DE/DX = 0.0 ! ! A35 A(5,6,17) 110.2788 -DE/DX = 0.0 ! ! A36 A(16,6,17) 106.4375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.6193 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 65.9509 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -177.4882 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 65.9554 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -173.4743 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -56.9134 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -177.4847 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -56.9145 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 59.6464 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6141 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -65.959 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 177.4819 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -65.9618 -DE/DX = 0.0 ! ! D14 D(10,1,6,16) 173.4651 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 56.906 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 177.48 -DE/DX = 0.0 ! ! D17 D(11,1,6,16) 56.9069 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -59.6523 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.6184 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 177.4837 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -65.9531 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -65.9535 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 56.9118 -DE/DX = 0.0 ! ! D24 D(8,2,3,18) 173.475 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 177.489 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -59.6458 -DE/DX = 0.0 ! ! D27 D(9,2,3,18) 56.9175 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.617 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 65.9584 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.4833 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -177.4853 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -56.9099 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 59.6484 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) 65.9556 -DE/DX = 0.0 ! ! D35 D(18,3,4,12) -173.469 -DE/DX = 0.0 ! ! D36 D(18,3,4,13) -56.9107 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.6202 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 177.4886 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -65.9503 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -65.9539 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 56.9145 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) 173.4755 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 177.4863 -DE/DX = 0.0 ! ! D44 D(13,4,5,14) -59.6453 -DE/DX = 0.0 ! ! D45 D(13,4,5,15) 56.9158 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6164 -DE/DX = 0.0 ! ! D47 D(4,5,6,16) 65.9557 -DE/DX = 0.0 ! ! D48 D(4,5,6,17) -177.481 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -177.487 -DE/DX = 0.0 ! ! D50 D(14,5,6,16) -56.9149 -DE/DX = 0.0 ! ! D51 D(14,5,6,17) 59.6484 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 65.9557 -DE/DX = 0.0 ! ! D53 D(15,5,6,16) -173.4723 -DE/DX = 0.0 ! ! D54 D(15,5,6,17) -56.909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|C6H12|SJP115|19- Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Cyclohexane Chair Optimisation||0,1|C,-5.2047624058,-2.1 878435758,-0.0067650308|C,-3.6678670066,-2.1861588424,-0.0119176357|C, -3.1057460577,-0.7557742211,-0.0056877505|C,-3.6662805044,0.064812664, 1.1666456923|C,-5.2031749465,0.0631460532,1.1717938084|C,-5.7653166161 ,-1.3672320448,1.1655442932|H,-2.0099831909,-0.7781332166,0.0356737007 |H,-3.3045481806,-2.7192934708,0.8784935462|H,-3.2900750799,-2.7391807 44,-0.8804543841|H,-5.5682055115,-1.7594985567,-0.9520308505|H,-5.5835 570562,-3.2163268861,0.0338213876|H,-3.3028450642,-0.3635732753,2.1118 970491|H,-3.2874691365,1.0932911344,1.126101669|H,-5.5809670167,0.6161 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File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 11:49:16 2016.