Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5388. 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 25-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1sty earlab\sr2815_ch4_optf_pop.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; ---------------- CH4 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.4 H 0. -1.31993 -0.46667 H -1.1431 0.65997 -0.46667 H 1.1431 0.65997 -0.46667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 estimate D2E/DX2 ! ! R2 R(1,3) 1.4 estimate D2E/DX2 ! ! R3 R(1,4) 1.4 estimate D2E/DX2 ! ! R4 R(1,5) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.400000 3 1 0 0.000000 -1.319933 -0.466667 4 1 0 -1.143095 0.659966 -0.466667 5 1 0 1.143095 0.659966 -0.466667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.400000 0.000000 3 H 1.400000 2.286190 0.000000 4 H 1.400000 2.286190 2.286190 0.000000 5 H 1.400000 2.286190 2.286190 2.286190 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.808290 0.808290 0.808290 3 1 0 -0.808290 -0.808290 0.808290 4 1 0 -0.808290 0.808290 -0.808290 5 1 0 0.808290 -0.808290 -0.808290 --------------------------------------------------------------------- Rotational constants (GHZ): 95.9416727 95.9416727 95.9416727 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.4604106001 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 35 RedAO= T EigKep= 4.84D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 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. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1086739. 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) = -40.3815172372 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.27429 -0.61458 -0.34403 -0.34403 -0.34403 Alpha virt. eigenvalues -- 0.01331 0.08011 0.08011 0.08011 0.59161 Alpha virt. eigenvalues -- 0.59161 0.59161 0.70125 0.77944 0.77944 Alpha virt. eigenvalues -- 0.77944 0.98989 1.48289 1.48289 1.66740 Alpha virt. eigenvalues -- 1.66740 1.66740 2.01656 2.01656 2.01656 Alpha virt. eigenvalues -- 2.29971 2.29971 2.29971 2.35530 2.35530 Alpha virt. eigenvalues -- 2.49403 2.95223 2.95223 2.95223 4.16731 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.27429 -0.61458 -0.34403 -0.34403 -0.34403 1 1 C 1S 0.99320 -0.19798 0.00000 0.00000 0.00000 2 2S 0.04584 0.40320 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.40420 4 2PY 0.00000 0.00000 0.00000 0.40420 0.00000 5 2PZ 0.00000 0.00000 0.40420 0.00000 0.00000 6 3S -0.00954 0.42681 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21641 8 3PY 0.00000 0.00000 0.00000 0.21641 0.00000 9 3PZ 0.00000 0.00000 0.21641 0.00000 0.00000 10 4XX -0.00863 -0.00759 0.00000 0.00000 0.00000 11 4YY -0.00863 -0.00759 0.00000 0.00000 0.00000 12 4ZZ -0.00863 -0.00759 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02025 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02025 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02025 16 2 H 1S -0.00005 0.10634 0.16087 0.16087 0.16087 17 2S 0.00138 0.05994 0.18599 0.18599 0.18599 18 3PX 0.00010 -0.00605 -0.00556 -0.00556 0.00024 19 3PY 0.00010 -0.00605 -0.00556 0.00024 -0.00556 20 3PZ 0.00010 -0.00605 0.00024 -0.00556 -0.00556 21 3 H 1S -0.00005 0.10634 0.16087 -0.16087 -0.16087 22 2S 0.00138 0.05994 0.18599 -0.18599 -0.18599 23 3PX -0.00010 0.00605 0.00556 -0.00556 0.00024 24 3PY -0.00010 0.00605 0.00556 0.00024 -0.00556 25 3PZ 0.00010 -0.00605 0.00024 0.00556 0.00556 26 4 H 1S -0.00005 0.10634 -0.16087 0.16087 -0.16087 27 2S 0.00138 0.05994 -0.18599 0.18599 -0.18599 28 3PX -0.00010 0.00605 -0.00556 0.00556 0.00024 29 3PY 0.00010 -0.00605 0.00556 0.00024 0.00556 30 3PZ -0.00010 0.00605 0.00024 0.00556 -0.00556 31 5 H 1S -0.00005 0.10634 -0.16087 -0.16087 0.16087 32 2S 0.00138 0.05994 -0.18599 -0.18599 0.18599 33 3PX 0.00010 -0.00605 0.00556 0.00556 0.00024 34 3PY -0.00010 0.00605 -0.00556 0.00024 0.00556 35 3PZ -0.00010 0.00605 0.00024 -0.00556 0.00556 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.01331 0.08011 0.08011 0.08011 0.59161 1 1 C 1S -0.16778 0.00000 0.00000 0.00000 0.00000 2 2S 0.29789 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.47845 0.00000 4 2PY 0.00000 0.47845 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.47845 0.00000 -1.01368 6 3S 1.36229 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.86887 0.00000 8 3PY 0.00000 0.86887 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.86887 0.00000 1.56154 10 4XX -0.01950 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01950 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01950 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01883 0.00000 -0.08086 14 4XZ 0.00000 -0.01883 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01883 0.00000 16 2 H 1S -0.11197 -0.10385 -0.10385 -0.10385 -0.11941 17 2S -0.62839 -0.63230 -0.63230 -0.63230 -0.30456 18 3PX -0.00472 -0.00725 -0.00725 0.00433 0.01438 19 3PY -0.00472 0.00433 -0.00725 -0.00725 0.01438 20 3PZ -0.00472 -0.00725 0.00433 -0.00725 0.05166 21 3 H 1S -0.11197 0.10385 -0.10385 0.10385 -0.11941 22 2S -0.62839 0.63230 -0.63230 0.63230 -0.30456 23 3PX 0.00472 -0.00725 0.00725 0.00433 -0.01438 24 3PY 0.00472 0.00433 0.00725 -0.00725 -0.01438 25 3PZ -0.00472 0.00725 0.00433 0.00725 0.05166 26 4 H 1S -0.11197 -0.10385 0.10385 0.10385 0.11941 27 2S -0.62839 -0.63230 0.63230 0.63230 0.30456 28 3PX 0.00472 0.00725 -0.00725 0.00433 0.01438 29 3PY -0.00472 0.00433 0.00725 0.00725 -0.01438 30 3PZ 0.00472 0.00725 0.00433 -0.00725 0.05166 31 5 H 1S -0.11197 0.10385 0.10385 -0.10385 0.11941 32 2S -0.62839 0.63230 0.63230 -0.63230 0.30456 33 3PX -0.00472 0.00725 0.00725 0.00433 -0.01438 34 3PY 0.00472 0.00433 -0.00725 0.00725 0.01438 35 3PZ 0.00472 -0.00725 0.00433 0.00725 0.05166 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.59161 0.59161 0.70125 0.77944 0.77944 1 1 C 1S 0.00000 0.00000 0.03701 0.00000 0.00000 2 2S 0.00000 0.00000 -0.61705 0.00000 0.00000 3 2PX 0.00000 -1.01368 0.00000 0.32592 0.00000 4 2PY -1.01368 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32592 6 3S 0.00000 0.00000 1.38688 0.00000 0.00000 7 3PX 0.00000 1.56154 0.00000 -0.58841 0.00000 8 3PY 1.56154 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.58841 10 4XX 0.00000 0.00000 0.00599 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00599 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00599 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.18584 14 4XZ -0.08086 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.08086 0.00000 -0.18584 0.00000 16 2 H 1S -0.11941 -0.11941 0.59168 -0.59761 -0.59761 17 2S -0.30456 -0.30456 -0.70774 0.81013 0.81013 18 3PX 0.01438 0.05166 0.01171 0.02989 0.00119 19 3PY 0.05166 0.01438 0.01171 0.00119 0.00119 20 3PZ 0.01438 0.01438 0.01171 0.00119 0.02989 21 3 H 1S 0.11941 0.11941 0.59168 0.59761 -0.59761 22 2S 0.30456 0.30456 -0.70774 -0.81013 0.81013 23 3PX 0.01438 0.05166 -0.01171 0.02989 -0.00119 24 3PY 0.05166 0.01438 -0.01171 0.00119 -0.00119 25 3PZ -0.01438 -0.01438 0.01171 -0.00119 0.02989 26 4 H 1S -0.11941 0.11941 0.59168 0.59761 0.59761 27 2S -0.30456 0.30456 -0.70774 -0.81013 -0.81013 28 3PX -0.01438 0.05166 -0.01171 0.02989 0.00119 29 3PY 0.05166 -0.01438 0.01171 -0.00119 -0.00119 30 3PZ -0.01438 0.01438 -0.01171 0.00119 0.02989 31 5 H 1S 0.11941 -0.11941 0.59168 -0.59761 0.59761 32 2S 0.30456 -0.30456 -0.70774 0.81013 -0.81013 33 3PX -0.01438 0.05166 0.01171 0.02989 -0.00119 34 3PY 0.05166 -0.01438 -0.01171 -0.00119 0.00119 35 3PZ 0.01438 -0.01438 -0.01171 -0.00119 0.02989 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.77944 0.98989 1.48289 1.48289 1.66740 1 1 C 1S 0.00000 -0.04516 0.00000 0.00000 0.00000 2 2S 0.00000 -1.88153 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.24520 4 2PY 0.32592 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 3.42251 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.27631 8 3PY -0.58841 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.12758 0.68973 -0.37989 0.00000 11 4YY 0.00000 -0.12758 -0.67386 -0.40738 0.00000 12 4ZZ 0.00000 -0.12758 -0.01587 0.78727 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.18584 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.70612 16 2 H 1S -0.59761 -0.23884 0.00000 0.00000 -0.25940 17 2S 0.81013 -0.52584 0.00000 0.00000 0.12115 18 3PX 0.00119 0.01091 0.17779 -0.09792 -0.21156 19 3PY 0.02989 0.01091 -0.17370 -0.10501 -0.09568 20 3PZ 0.00119 0.01091 -0.00409 0.20293 -0.09568 21 3 H 1S 0.59761 -0.23884 0.00000 0.00000 0.25940 22 2S -0.81013 -0.52584 0.00000 0.00000 -0.12115 23 3PX 0.00119 -0.01091 -0.17779 0.09792 -0.21156 24 3PY 0.02989 -0.01091 0.17370 0.10501 -0.09568 25 3PZ -0.00119 0.01091 -0.00409 0.20293 0.09568 26 4 H 1S -0.59761 -0.23884 0.00000 0.00000 0.25940 27 2S 0.81013 -0.52584 0.00000 0.00000 -0.12115 28 3PX -0.00119 -0.01091 -0.17779 0.09792 -0.21156 29 3PY 0.02989 0.01091 -0.17370 -0.10501 0.09568 30 3PZ -0.00119 -0.01091 0.00409 -0.20293 -0.09568 31 5 H 1S 0.59761 -0.23884 0.00000 0.00000 -0.25940 32 2S -0.81013 -0.52584 0.00000 0.00000 0.12115 33 3PX -0.00119 0.01091 0.17779 -0.09792 -0.21156 34 3PY 0.02989 -0.01091 0.17370 0.10501 0.09568 35 3PZ 0.00119 -0.01091 0.00409 -0.20293 0.09568 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.66740 1.66740 2.01656 2.01656 2.01656 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.24520 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.24520 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.27631 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.27631 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.70612 0.00000 0.00000 0.00000 14 4XZ 0.70612 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.25940 -0.25940 0.00000 0.00000 0.00000 17 2S 0.12115 0.12115 0.00000 0.00000 0.00000 18 3PX -0.09568 -0.09568 0.00000 0.35362 0.35362 19 3PY -0.21156 -0.09568 0.35362 0.00000 -0.35362 20 3PZ -0.09568 -0.21156 -0.35362 -0.35362 0.00000 21 3 H 1S 0.25940 -0.25940 0.00000 0.00000 0.00000 22 2S -0.12115 0.12115 0.00000 0.00000 0.00000 23 3PX -0.09568 0.09568 0.00000 0.35362 -0.35362 24 3PY -0.21156 0.09568 0.35362 0.00000 0.35362 25 3PZ 0.09568 -0.21156 0.35362 0.35362 0.00000 26 4 H 1S -0.25940 0.25940 0.00000 0.00000 0.00000 27 2S 0.12115 -0.12115 0.00000 0.00000 0.00000 28 3PX 0.09568 -0.09568 0.00000 -0.35362 0.35362 29 3PY -0.21156 0.09568 -0.35362 0.00000 0.35362 30 3PZ 0.09568 -0.21156 -0.35362 0.35362 0.00000 31 5 H 1S 0.25940 0.25940 0.00000 0.00000 0.00000 32 2S -0.12115 -0.12115 0.00000 0.00000 0.00000 33 3PX 0.09568 0.09568 0.00000 -0.35362 -0.35362 34 3PY -0.21156 -0.09568 -0.35362 0.00000 -0.35362 35 3PZ -0.09568 -0.21156 0.35362 -0.35362 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.29971 2.29971 2.29971 2.35530 2.35530 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.12210 0.00000 0.00000 4 2PY 0.00000 -0.12210 0.00000 0.00000 0.00000 5 2PZ -0.12210 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.59508 0.00000 0.00000 8 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0.02771 0.02771 0.02771 -0.00026 23 3PX 0.00044 0.00000 0.00022 0.00022 0.00000 24 3PY 0.00044 0.00022 0.00000 0.00022 -0.00001 25 3PZ 0.00044 0.00022 0.00022 0.00000 -0.00001 26 4 H 1S 0.02352 0.01825 0.01825 0.01825 -0.00017 27 2S 0.02870 0.02771 0.02771 0.02771 -0.00026 28 3PX 0.00044 0.00000 0.00022 0.00022 0.00000 29 3PY 0.00044 0.00022 0.00000 0.00022 -0.00001 30 3PZ 0.00044 0.00022 0.00022 0.00000 -0.00001 31 5 H 1S 0.02352 0.01825 0.01825 0.01825 -0.00017 32 2S 0.02870 0.02771 0.02771 0.02771 -0.00026 33 3PX 0.00044 0.00000 0.00022 0.00022 0.00000 34 3PY 0.00044 0.00022 0.00000 0.00022 -0.00001 35 3PZ 0.00044 0.00022 0.00022 0.00000 -0.00001 11 12 13 14 15 11 4YY 0.00026 12 4ZZ 0.00009 0.00026 13 4XY 0.00000 0.00000 0.00082 14 4XZ 0.00000 0.00000 0.00000 0.00082 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 16 2 H 1S -0.00017 -0.00017 0.00071 0.00071 0.00071 17 2S -0.00026 -0.00026 0.00040 0.00040 0.00040 18 3PX -0.00001 -0.00001 0.00002 0.00002 0.00000 19 3PY 0.00000 -0.00001 0.00002 0.00000 0.00002 20 3PZ -0.00001 0.00000 0.00000 0.00002 0.00002 21 3 H 1S -0.00017 -0.00017 0.00071 0.00071 0.00071 22 2S -0.00026 -0.00026 0.00040 0.00040 0.00040 23 3PX -0.00001 -0.00001 0.00002 0.00002 0.00000 24 3PY 0.00000 -0.00001 0.00002 0.00000 0.00002 25 3PZ -0.00001 0.00000 0.00000 0.00002 0.00002 26 4 H 1S -0.00017 -0.00017 0.00071 0.00071 0.00071 27 2S -0.00026 -0.00026 0.00040 0.00040 0.00040 28 3PX -0.00001 -0.00001 0.00002 0.00002 0.00000 29 3PY 0.00000 -0.00001 0.00002 0.00000 0.00002 30 3PZ -0.00001 0.00000 0.00000 0.00002 0.00002 31 5 H 1S -0.00017 -0.00017 0.00071 0.00071 0.00071 32 2S -0.00026 -0.00026 0.00040 0.00040 0.00040 33 3PX -0.00001 -0.00001 0.00002 0.00002 0.00000 34 3PY 0.00000 -0.00001 0.00002 0.00000 0.00002 35 3PZ -0.00001 0.00000 0.00000 0.00002 0.00002 16 17 18 19 20 16 2 H 1S 0.17789 17 2S 0.12657 0.21475 18 3PX 0.00000 0.00000 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 21 3 H 1S -0.00005 -0.00269 0.00000 0.00000 0.00000 22 2S -0.00269 -0.01376 0.00003 0.00003 0.00000 23 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00005 -0.00269 0.00000 0.00000 0.00000 27 2S -0.00269 -0.01376 0.00003 0.00000 0.00003 28 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 31 5 H 1S -0.00005 -0.00269 0.00000 0.00000 0.00000 32 2S -0.00269 -0.01376 0.00000 0.00003 0.00003 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17789 22 2S 0.12657 0.21475 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 26 4 H 1S -0.00005 -0.00269 0.00000 0.00000 0.00000 27 2S -0.00269 -0.01376 0.00000 0.00003 0.00003 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 31 5 H 1S -0.00005 -0.00269 0.00000 0.00000 0.00000 32 2S -0.00269 -0.01376 0.00003 0.00000 0.00003 33 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17789 27 2S 0.12657 0.21475 28 3PX 0.00000 0.00000 0.00020 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 31 5 H 1S -0.00005 -0.00269 0.00000 0.00000 0.00000 32 2S -0.00269 -0.01376 0.00003 0.00003 0.00000 33 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.17789 32 2S 0.12657 0.21475 33 3PX 0.00000 0.00000 0.00020 34 3PY 0.00000 0.00000 0.00000 0.00020 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.69076 3 2PX 0.57073 4 2PY 0.57073 5 2PZ 0.57073 6 3S 0.81102 7 3PX 0.37899 8 3PY 0.37899 9 3PZ 0.37899 10 4XX -0.01135 11 4YY -0.01135 12 4ZZ -0.01135 13 4XY 0.00539 14 4XZ 0.00539 15 4YZ 0.00539 16 2 H 1S 0.42939 17 2S 0.48223 18 3PX 0.00238 19 3PY 0.00238 20 3PZ 0.00238 21 3 H 1S 0.42939 22 2S 0.48223 23 3PX 0.00238 24 3PY 0.00238 25 3PZ 0.00238 26 4 H 1S 0.42939 27 2S 0.48223 28 3PX 0.00238 29 3PY 0.00238 30 3PZ 0.00238 31 5 H 1S 0.42939 32 2S 0.48223 33 3PX 0.00238 34 3PY 0.00238 35 3PZ 0.00238 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.006599 0.329597 0.329597 0.329597 0.329597 2 H 0.329597 0.646379 -0.019074 -0.019074 -0.019074 3 H 0.329597 -0.019074 0.646379 -0.019074 -0.019074 4 H 0.329597 -0.019074 -0.019074 0.646379 -0.019074 5 H 0.329597 -0.019074 -0.019074 -0.019074 0.646379 Mulliken charges: 1 1 C -0.324986 2 H 0.081246 3 H 0.081246 4 H 0.081246 5 H 0.081246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 47.7704 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= -8.8652 YY= -8.8652 ZZ= -8.8652 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.5606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.1463 YYYY= -24.1463 ZZZZ= -24.1463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8549 XXZZ= -6.8549 YYZZ= -6.8549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.046041060011D+01 E-N=-1.130377346500D+02 KE= 3.902465149687D+01 Symmetry A KE= 3.423191190908D+01 Symmetry B1 KE= 1.597579862597D+00 Symmetry B2 KE= 1.597579862597D+00 Symmetry B3 KE= 1.597579862597D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.274289 15.900568 2 (A1)--O -0.614585 1.215388 3 (T2)--O -0.344034 0.798790 4 (T2)--O -0.344034 0.798790 5 (T2)--O -0.344034 0.798790 6 (A1)--V 0.013308 1.172206 7 (T2)--V 0.080113 1.035489 8 (T2)--V 0.080113 1.035489 9 (T2)--V 0.080113 1.035489 10 (T2)--V 0.591606 1.970015 11 (T2)--V 0.591606 1.970015 12 (T2)--V 0.591606 1.970015 13 (A1)--V 0.701247 1.963656 14 (T2)--V 0.779439 1.926091 15 (T2)--V 0.779439 1.926091 16 (T2)--V 0.779439 1.926091 17 (A1)--V 0.989886 1.943753 18 (E)--V 1.482893 2.447009 19 (E)--V 1.482893 2.447009 20 (T2)--V 1.667403 2.740839 21 (T2)--V 1.667403 2.740839 22 (T2)--V 1.667403 2.740839 23 (T1)--V 2.016563 2.754037 24 (T1)--V 2.016563 2.754037 25 (T1)--V 2.016563 2.754037 26 (T2)--V 2.299709 3.059753 27 (T2)--V 2.299709 3.059753 28 (T2)--V 2.299709 3.059753 29 (E)--V 2.355303 3.249591 30 (E)--V 2.355303 3.249591 31 (A1)--V 2.494030 3.726910 32 (T2)--V 2.952233 4.006693 33 (T2)--V 2.952233 4.006693 34 (T2)--V 2.952233 4.006693 35 (A1)--V 4.167309 9.631880 Total kinetic energy from orbitals= 3.902465149687D+01 ******************************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: CH4 Optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99978 -10.20491 2 C 1 S Val( 2S) 1.40365 -0.45003 3 C 1 S Ryd( 3S) 0.00000 1.20147 4 C 1 S Ryd( 4S) 0.00000 3.85736 5 C 1 px Val( 2p) 1.16749 -0.14071 6 C 1 px Ryd( 3p) 0.00000 0.61215 7 C 1 py Val( 2p) 1.16749 -0.14071 8 C 1 py Ryd( 3p) 0.00000 0.61215 9 C 1 pz Val( 2p) 1.16749 -0.14071 10 C 1 pz Ryd( 3p) 0.00000 0.61215 11 C 1 dxy Ryd( 3d) 0.00090 2.08740 12 C 1 dxz Ryd( 3d) 0.00090 2.08740 13 C 1 dyz Ryd( 3d) 0.00090 2.08740 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.75930 15 C 1 dz2 Ryd( 3d) 0.00000 1.75930 16 H 2 S Val( 1S) 0.77201 -0.07816 17 H 2 S Ryd( 2S) 0.00025 0.73714 18 H 2 px Ryd( 2p) 0.00020 2.25396 19 H 2 py Ryd( 2p) 0.00020 2.25396 20 H 2 pz Ryd( 2p) 0.00020 2.25396 21 H 3 S Val( 1S) 0.77201 -0.07816 22 H 3 S Ryd( 2S) 0.00025 0.73714 23 H 3 px Ryd( 2p) 0.00020 2.25396 24 H 3 py Ryd( 2p) 0.00020 2.25396 25 H 3 pz Ryd( 2p) 0.00020 2.25396 26 H 4 S Val( 1S) 0.77201 -0.07816 27 H 4 S Ryd( 2S) 0.00025 0.73714 28 H 4 px Ryd( 2p) 0.00020 2.25396 29 H 4 py Ryd( 2p) 0.00020 2.25396 30 H 4 pz Ryd( 2p) 0.00020 2.25396 31 H 5 S Val( 1S) 0.77201 -0.07816 32 H 5 S Ryd( 2S) 0.00025 0.73714 33 H 5 px Ryd( 2p) 0.00020 2.25396 34 H 5 py Ryd( 2p) 0.00020 2.25396 35 H 5 pz Ryd( 2p) 0.00020 2.25396 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.90862 1.99978 4.90614 0.00271 6.90862 H 2 0.22716 0.00000 0.77201 0.00083 0.77284 H 3 0.22716 0.00000 0.77201 0.00083 0.77284 H 4 0.22716 0.00000 0.77201 0.00083 0.77284 H 5 0.22716 0.00000 0.77201 0.00083 0.77284 ======================================================================= * Total * 0.00000 1.99978 7.99417 0.00604 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9891% of 2) Valence 7.99417 ( 99.9272% of 8) Natural Minimal Basis 9.99396 ( 99.9396% of 10) Natural Rydberg Basis 0.00604 ( 0.0604% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.40)2p( 3.50) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 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 9.97581 0.02419 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.97602 ( 99.700% of 8) ================== ============================ Total Lewis 9.97581 ( 99.758% of 10) ----------------------------------------------------- Valence non-Lewis 0.02275 ( 0.228% of 10) Rydberg non-Lewis 0.00144 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.02419 ( 0.242% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99401) BD ( 1) C 1 - H 2 ( 61.43%) 0.7838* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0139 0.0139 0.0139 0.0000 0.0000 ( 38.57%) 0.6210* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0023 -0.0146 -0.0146 -0.0146 2. (1.99401) BD ( 1) C 1 - H 3 ( 61.43%) 0.7838* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0139 -0.0139 -0.0139 0.0000 0.0000 ( 38.57%) 0.6210* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0023 0.0146 0.0146 -0.0146 3. (1.99401) BD ( 1) C 1 - H 4 ( 61.43%) 0.7838* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0139 0.0139 -0.0139 0.0000 0.0000 ( 38.57%) 0.6210* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0023 0.0146 -0.0146 0.0146 4. (1.99401) BD ( 1) C 1 - H 5 ( 61.43%) 0.7838* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0139 -0.0139 0.0139 0.0000 0.0000 ( 38.57%) 0.6210* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0023 -0.0146 0.0146 0.0146 5. (1.99978) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00026) RY*( 1) H 2 s( 96.04%)p 0.04( 3.96%) -0.0073 0.9800 -0.1149 -0.1149 -0.1149 17. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 4.02%)p23.86( 95.98%) 20. (0.00026) RY*( 1) H 3 s( 96.04%)p 0.04( 3.96%) -0.0073 0.9800 0.1149 0.1149 -0.1149 21. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 4.02%)p23.86( 95.98%) 24. (0.00026) RY*( 1) H 4 s( 96.04%)p 0.04( 3.96%) -0.0073 0.9800 0.1149 -0.1149 0.1149 25. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 4.02%)p23.86( 95.98%) 28. (0.00026) RY*( 1) H 5 s( 96.04%)p 0.04( 3.96%) -0.0073 0.9800 -0.1149 0.1149 0.1149 29. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 4.02%)p23.86( 95.98%) 32. (0.00569) BD*( 1) C 1 - H 2 ( 38.57%) 0.6210* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0139 -0.0139 -0.0139 0.0000 0.0000 ( 61.43%) -0.7838* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0023 0.0146 0.0146 0.0146 33. (0.00569) BD*( 1) C 1 - H 3 ( 38.57%) 0.6210* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0139 0.0139 0.0139 0.0000 0.0000 ( 61.43%) -0.7838* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0023 -0.0146 -0.0146 0.0146 34. (0.00569) BD*( 1) C 1 - H 4 ( 38.57%) 0.6210* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0139 -0.0139 0.0139 0.0000 0.0000 ( 61.43%) -0.7838* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0023 -0.0146 0.0146 -0.0146 35. (0.00569) BD*( 1) C 1 - H 5 ( 38.57%) 0.6210* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0139 0.0139 -0.0139 0.0000 0.0000 ( 61.43%) -0.7838* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0023 0.0146 -0.0146 -0.0146 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 ======================================================================================== None exceeding thresholds 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 - H 2 / 33. BD*( 1) C 1 - H 3 0.92 0.56 0.020 1. BD ( 1) C 1 - H 2 / 34. BD*( 1) C 1 - H 4 0.92 0.56 0.020 1. BD ( 1) C 1 - H 2 / 35. BD*( 1) C 1 - H 5 0.92 0.56 0.020 2. BD ( 1) C 1 - H 3 / 32. BD*( 1) C 1 - H 2 0.92 0.56 0.020 2. BD ( 1) C 1 - H 3 / 34. BD*( 1) C 1 - H 4 0.92 0.56 0.020 2. BD ( 1) C 1 - H 3 / 35. BD*( 1) C 1 - H 5 0.92 0.56 0.020 3. BD ( 1) C 1 - H 4 / 32. BD*( 1) C 1 - H 2 0.92 0.56 0.020 3. BD ( 1) C 1 - H 4 / 33. BD*( 1) C 1 - H 3 0.92 0.56 0.020 3. BD ( 1) C 1 - H 4 / 35. BD*( 1) C 1 - H 5 0.92 0.56 0.020 4. BD ( 1) C 1 - H 5 / 32. BD*( 1) C 1 - H 2 0.92 0.56 0.020 4. BD ( 1) C 1 - H 5 / 33. BD*( 1) C 1 - H 3 0.92 0.56 0.020 4. BD ( 1) C 1 - H 5 / 34. BD*( 1) C 1 - H 4 0.92 0.56 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99401 -0.42680 33(g),34(g),35(g) 2. BD ( 1) C 1 - H 3 1.99401 -0.42680 32(g),34(g),35(g) 3. BD ( 1) C 1 - H 4 1.99401 -0.42680 32(g),33(g),35(g) 4. BD ( 1) C 1 - H 5 1.99401 -0.42680 32(g),33(g),34(g) 5. CR ( 1) C 1 1.99978 -10.20475 6. RY*( 1) C 1 0.00000 1.20147 7. RY*( 2) C 1 0.00000 3.85736 8. RY*( 3) C 1 0.00000 0.61215 9. RY*( 4) C 1 0.00000 0.61215 10. RY*( 5) C 1 0.00000 0.61215 11. RY*( 6) C 1 0.00000 2.08446 12. RY*( 7) C 1 0.00000 2.08446 13. RY*( 8) C 1 0.00000 2.08446 14. RY*( 9) C 1 0.00000 1.75930 15. RY*( 10) C 1 0.00000 1.75930 16. RY*( 1) H 2 0.00026 0.80154 17. RY*( 2) H 2 0.00005 2.12439 18. RY*( 3) H 2 0.00005 2.12439 19. RY*( 4) H 2 0.00000 2.44586 20. RY*( 1) H 3 0.00026 0.80154 21. RY*( 2) H 3 0.00005 2.12439 22. RY*( 3) H 3 0.00005 2.12439 23. RY*( 4) H 3 0.00000 2.44586 24. RY*( 1) H 4 0.00026 0.80154 25. RY*( 2) H 4 0.00005 2.12439 26. RY*( 3) H 4 0.00005 2.12439 27. RY*( 4) H 4 0.00000 2.44586 28. RY*( 1) H 5 0.00026 0.80154 29. RY*( 2) H 5 0.00005 2.12439 30. RY*( 3) H 5 0.00005 2.12439 31. RY*( 4) H 5 0.00000 2.44586 32. BD*( 1) C 1 - H 2 0.00569 0.13558 33. BD*( 1) C 1 - H 3 0.00569 0.13558 34. BD*( 1) C 1 - H 4 0.00569 0.13558 35. BD*( 1) C 1 - H 5 0.00569 0.13558 ------------------------------- Total Lewis 9.97581 ( 99.7581%) Valence non-Lewis 0.02275 ( 0.2275%) Rydberg non-Lewis 0.00144 ( 0.0144%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.092939435 3 1 0.000000000 0.087624140 0.030979811 4 1 0.075884731 -0.043812069 0.030979812 5 1 -0.075884731 -0.043812070 0.030979812 ------------------------------------------------------------------- Cartesian Forces: Max 0.092939435 RMS 0.047993718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092939435 RMS 0.049678218 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14371 R2 0.00000 0.14371 R3 0.00000 0.00000 0.14371 R4 0.00000 0.00000 0.00000 0.14371 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.14371 0.14371 Eigenvalues --- 0.14371 0.14371 0.16000 0.16000 RFO step: Lambda=-1.27428993D-01 EMin= 5.08230769D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.09294 0.00000 -0.15000 -0.15000 2.49562 R2 2.64562 -0.09294 0.00000 -0.15000 -0.15000 2.49562 R3 2.64562 -0.09294 0.00000 -0.15000 -0.15000 2.49562 R4 2.64562 -0.09294 0.00000 -0.15000 -0.15000 2.49562 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.092939 0.000450 NO RMS Force 0.049678 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-4.929672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.320623 3 1 0 0.000000 -1.245096 -0.440208 4 1 0 -1.078284 0.622548 -0.440208 5 1 0 1.078284 0.622548 -0.440208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.320623 0.000000 3 H 1.320623 2.156569 0.000000 4 H 1.320623 2.156569 2.156569 0.000000 5 H 1.320623 2.156569 2.156569 2.156569 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.762462 0.762462 0.762462 3 1 0 -0.762462 -0.762462 0.762462 4 1 0 -0.762462 0.762462 -0.762462 5 1 0 0.762462 -0.762462 -0.762462 --------------------------------------------------------------------- Rotational constants (GHZ): 107.8215003 107.8215003 107.8215003 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.0891376525 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 35 RedAO= T EigKep= 4.15D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) 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 symmetry-blocked form, NReq=1086739. 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) = -40.4349106180 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0313 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.083949114 3 1 0.000000000 0.079147984 0.027983038 4 1 0.068544165 -0.039573992 0.027983038 5 1 -0.068544165 -0.039573992 0.027983038 ------------------------------------------------------------------- Cartesian Forces: Max 0.083949114 RMS 0.043351136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083949114 RMS 0.044872689 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.34D-02 DEPred=-4.93D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12277 R2 -0.02094 0.12277 R3 -0.02094 -0.02094 0.12277 R4 -0.02094 -0.02094 -0.02094 0.12277 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.05345225 Iteration 2 RMS(Cart)= 0.05345225 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.70D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49562 -0.08395 -0.30000 0.00000 -0.30000 2.19562 R2 2.49562 -0.08395 -0.30000 0.00000 -0.30000 2.19562 R3 2.49562 -0.08395 -0.30000 0.00000 -0.30000 2.19562 R4 2.49562 -0.08395 -0.30000 0.00000 -0.30000 2.19562 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.083949 0.000450 NO RMS Force 0.044873 0.000300 NO Maximum Displacement 0.300000 0.001800 NO RMS Displacement 0.160357 0.001200 NO Predicted change in Energy=-8.995055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.161870 3 1 0 0.000000 -1.095422 -0.387290 4 1 0 -0.948663 0.547711 -0.387290 5 1 0 0.948663 0.547711 -0.387290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.161870 0.000000 3 H 1.161870 1.897326 0.000000 4 H 1.161870 1.897326 1.897326 0.000000 5 H 1.161870 1.897326 1.897326 1.897326 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.670806 0.670806 0.670806 3 1 0 -0.670806 -0.670806 0.670806 4 1 0 -0.670806 0.670806 -0.670806 5 1 0 0.670806 -0.670806 -0.670806 --------------------------------------------------------------------- Rotational constants (GHZ): 139.2990315 139.2990315 139.2990315 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.6043117890 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 35 RedAO= T EigKep= 2.85D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) 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 symmetry-blocked form, NReq=1086739. 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) = -40.5130978224 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0192 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.038705428 3 1 0.000000000 0.036491828 0.012901809 4 1 0.031602850 -0.018245914 0.012901809 5 1 -0.031602850 -0.018245914 0.012901810 ------------------------------------------------------------------- Cartesian Forces: Max 0.038705428 RMS 0.019987397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038705428 RMS 0.020688922 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14549 R2 0.00178 0.14549 R3 0.00178 0.00178 0.14549 R4 0.00178 0.00178 0.00178 0.14549 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.14371 0.14371 Eigenvalues --- 0.14371 0.15081 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.45901. Iteration 1 RMS(Cart)= 0.07360586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19562 -0.03871 -0.13770 0.00000 -0.13770 2.05791 R2 2.19562 -0.03871 -0.13770 0.00000 -0.13770 2.05791 R3 2.19562 -0.03871 -0.13770 0.00000 -0.13770 2.05791 R4 2.19562 -0.03871 -0.13770 0.00000 -0.13770 2.05791 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.038705 0.000450 NO RMS Force 0.020689 0.000300 NO Maximum Displacement 0.137704 0.001800 NO RMS Displacement 0.073606 0.001200 NO Predicted change in Energy=-1.560004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089000 3 1 0 0.000000 -1.026719 -0.363000 4 1 0 -0.889165 0.513360 -0.363000 5 1 0 0.889165 0.513360 -0.363000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089000 0.000000 3 H 1.089000 1.778330 0.000000 4 H 1.089000 1.778330 1.778330 0.000000 5 H 1.089000 1.778330 1.778330 1.778330 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.628735 0.628735 0.628735 3 1 0 -0.628735 -0.628735 0.628735 4 1 0 -0.628735 0.628735 -0.628735 5 1 0 0.628735 -0.628735 -0.628735 --------------------------------------------------------------------- Rotational constants (GHZ): 158.5649670 158.5649670 158.5649670 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4477216109 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 35 RedAO= T EigKep= 2.31D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) 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 symmetry-blocked form, NReq=1086739. 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) = -40.5239930133 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.001940796 3 1 0.000000000 -0.001829800 -0.000646932 4 1 -0.001584653 0.000914900 -0.000646932 5 1 0.001584653 0.000914900 -0.000646932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940796 RMS 0.001002223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940796 RMS 0.001037399 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.09D-02 DEPred=-1.56D-02 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2622D-01 Trust test= 6.98D-01 RLast= 2.75D-01 DXMaxT set to 8.26D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18158 R2 0.03787 0.18158 R3 0.03787 0.03787 0.18158 R4 0.03787 0.03787 0.03787 0.18158 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.14371 0.14371 Eigenvalues --- 0.14371 0.16000 0.16000 0.29517 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.03964. Iteration 1 RMS(Cart)= 0.00291799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00194 0.00546 0.00000 0.00546 2.06337 R2 2.05791 0.00194 0.00546 0.00000 0.00546 2.06337 R3 2.05791 0.00194 0.00546 0.00000 0.00546 2.06337 R4 2.05791 0.00194 0.00546 0.00000 0.00546 2.06337 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.005459 0.001800 NO RMS Displacement 0.002918 0.001200 NO Predicted change in Energy=-2.478669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091889 3 1 0 0.000000 -1.029443 -0.363963 4 1 0 -0.891524 0.514722 -0.363963 5 1 0 0.891524 0.514722 -0.363963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091889 0.000000 3 H 1.091889 1.783048 0.000000 4 H 1.091889 1.783048 1.783048 0.000000 5 H 1.091889 1.783048 1.783048 1.783048 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630403 0.630403 0.630403 3 1 0 -0.630403 -0.630403 0.630403 4 1 0 -0.630403 0.630403 -0.630403 5 1 0 0.630403 -0.630403 -0.630403 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7270480 157.7270480 157.7270480 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4121430480 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=1086739. 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) = -40.5240140584 A.U. after 6 cycles NFock= 6 Conv=0.45D-09 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000008035 3 1 0.000000000 0.000007576 0.000002678 4 1 0.000006561 -0.000003788 0.000002678 5 1 -0.000006561 -0.000003788 0.000002678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008035 RMS 0.000004149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008035 RMS 0.000004295 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.10D-05 DEPred=-2.48D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.3895D+00 3.2754D-02 Trust test= 8.49D-01 RLast= 1.09D-02 DXMaxT set to 8.26D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19703 R2 0.05332 0.19703 R3 0.05332 0.05332 0.19703 R4 0.05332 0.05332 0.05332 0.19703 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.14371 0.14371 Eigenvalues --- 0.14371 0.16000 0.16000 0.35699 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.00416. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.07D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 -0.00001 -0.00002 0.00000 -0.00002 2.06335 R2 2.06337 -0.00001 -0.00002 0.00000 -0.00002 2.06335 R3 2.06337 -0.00001 -0.00002 0.00000 -0.00002 2.06335 R4 2.06337 -0.00001 -0.00002 0.00000 -0.00002 2.06335 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.616833D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091889 3 1 0 0.000000 -1.029443 -0.363963 4 1 0 -0.891524 0.514722 -0.363963 5 1 0 0.891524 0.514722 -0.363963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091889 0.000000 3 H 1.091889 1.783048 0.000000 4 H 1.091889 1.783048 1.783048 0.000000 5 H 1.091889 1.783048 1.783048 1.783048 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630403 0.630403 0.630403 3 1 0 -0.630403 -0.630403 0.630403 4 1 0 -0.630403 0.630403 -0.630403 5 1 0 0.630403 -0.630403 -0.630403 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7270480 157.7270480 157.7270480 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16704 -0.69043 -0.38832 -0.38832 -0.38832 Alpha virt. eigenvalues -- 0.11826 0.17680 0.17680 0.17680 0.52913 Alpha virt. eigenvalues -- 0.52913 0.52913 0.87442 0.87442 0.87442 Alpha virt. eigenvalues -- 0.92249 1.10033 1.36341 1.36341 2.04818 Alpha virt. eigenvalues -- 2.04818 2.04818 2.05186 2.05186 2.05186 Alpha virt. eigenvalues -- 2.62998 2.62998 2.62998 2.91146 2.91146 Alpha virt. eigenvalues -- 3.11557 3.42055 3.42055 3.42055 4.42256 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16704 -0.69043 -0.38832 -0.38832 -0.38832 1 1 C 1S 0.99284 -0.19945 0.00000 0.00000 0.00000 2 2S 0.04955 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.44277 0.00000 4 2PY 0.00000 0.00000 0.44277 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44277 6 3S -0.01455 0.34425 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20021 0.00000 8 3PY 0.00000 0.00000 0.20021 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20021 10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02285 14 4XZ 0.00000 0.00000 0.02285 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02285 0.00000 16 2 H 1S -0.00022 0.13786 0.17016 0.17016 0.17016 17 2S 0.00255 0.04544 0.15104 0.15104 0.15104 18 3PX 0.00010 -0.00758 -0.00523 0.00325 -0.00523 19 3PY 0.00010 -0.00758 0.00325 -0.00523 -0.00523 20 3PZ 0.00010 -0.00758 -0.00523 -0.00523 0.00325 21 3 H 1S -0.00022 0.13786 -0.17016 -0.17016 0.17016 22 2S 0.00255 0.04544 -0.15104 -0.15104 0.15104 23 3PX -0.00010 0.00758 -0.00523 0.00325 0.00523 24 3PY -0.00010 0.00758 0.00325 -0.00523 0.00523 25 3PZ 0.00010 -0.00758 0.00523 0.00523 0.00325 26 4 H 1S -0.00022 0.13786 0.17016 -0.17016 -0.17016 27 2S 0.00255 0.04544 0.15104 -0.15104 -0.15104 28 3PX -0.00010 0.00758 0.00523 0.00325 -0.00523 29 3PY 0.00010 -0.00758 0.00325 0.00523 0.00523 30 3PZ -0.00010 0.00758 0.00523 -0.00523 0.00325 31 5 H 1S -0.00022 0.13786 -0.17016 0.17016 -0.17016 32 2S 0.00255 0.04544 -0.15104 0.15104 -0.15104 33 3PX 0.00010 -0.00758 0.00523 0.00325 0.00523 34 3PY -0.00010 0.00758 0.00325 0.00523 -0.00523 35 3PZ -0.00010 0.00758 -0.00523 0.00523 0.00325 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11826 0.17680 0.17680 0.17680 0.52913 1 1 C 1S -0.16321 0.00000 0.00000 0.00000 0.00000 2 2S 0.19761 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38119 0.00000 4 2PY 0.00000 0.38119 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.38119 0.00000 -0.74580 6 3S 2.60878 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34491 0.00000 8 3PY 0.00000 1.34491 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.34491 0.00000 1.45075 10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02014 0.00000 -0.07582 14 4XZ 0.00000 -0.02014 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000 16 2 H 1S -0.01777 -0.07278 -0.07278 -0.07278 -0.28552 17 2S -0.99084 -1.07472 -1.07472 -1.07472 -0.14319 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00765 19 3PY -0.00300 0.00648 -0.00505 -0.00505 0.00765 20 3PZ -0.00300 -0.00505 0.00648 -0.00505 0.02775 21 3 H 1S -0.01777 0.07278 -0.07278 0.07278 -0.28552 22 2S -0.99084 1.07472 -1.07472 1.07472 -0.14319 23 3PX 0.00300 -0.00505 0.00505 0.00648 -0.00765 24 3PY 0.00300 0.00648 0.00505 -0.00505 -0.00765 25 3PZ -0.00300 0.00505 0.00648 0.00505 0.02775 26 4 H 1S -0.01777 -0.07278 0.07278 0.07278 0.28552 27 2S -0.99084 -1.07472 1.07472 1.07472 0.14319 28 3PX 0.00300 0.00505 -0.00505 0.00648 0.00765 29 3PY -0.00300 0.00648 0.00505 0.00505 -0.00765 30 3PZ 0.00300 0.00505 0.00648 -0.00505 0.02775 31 5 H 1S -0.01777 0.07278 0.07278 -0.07278 0.28552 32 2S -0.99084 1.07472 1.07472 -1.07472 0.14319 33 3PX 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0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01990 -0.03887 0.00258 -0.00320 -0.00320 32 2S -0.03887 -0.04148 0.00345 -0.00167 -0.00167 33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006 34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024 35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009 21 22 23 24 25 21 3 H 1S 0.21175 22 2S 0.16673 0.14101 23 3PX 0.00455 0.00287 0.00025 24 3PY 0.00455 0.00287 0.00010 0.00025 25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025 26 4 H 1S -0.01990 -0.03887 -0.00258 0.00320 -0.00320 27 2S -0.03887 -0.04148 -0.00345 0.00167 -0.00167 28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006 29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024 30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009 31 5 H 1S -0.01990 -0.03887 0.00320 -0.00258 -0.00320 32 2S -0.03887 -0.04148 0.00167 -0.00345 -0.00167 33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024 34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006 35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21175 27 2S 0.16673 0.14101 28 3PX 0.00455 0.00287 0.00025 29 3PY -0.00455 -0.00287 -0.00010 0.00025 30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025 31 5 H 1S -0.01990 -0.03887 0.00320 -0.00320 -0.00258 32 2S -0.03887 -0.04148 0.00167 -0.00167 -0.00345 33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006 34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006 35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.21175 32 2S 0.16673 0.14101 33 3PX -0.00455 -0.00287 0.00025 34 3PY 0.00455 0.00287 -0.00010 0.00025 35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05103 2 2S -0.01224 0.30402 3 2PX 0.00000 0.00000 0.39210 4 2PY 0.00000 0.00000 0.00000 0.39210 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39210 6 3S -0.03062 0.21510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102 10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00588 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 17 2S -0.00120 0.01683 0.02052 0.02052 0.02052 18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 21 3 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 22 2S -0.00120 0.01683 0.02052 0.02052 0.02052 23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 26 4 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 27 2S -0.00120 0.01683 0.02052 0.02052 0.02052 28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 31 5 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 32 2S -0.00120 0.01683 0.02052 0.02052 0.02052 33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 6 7 8 9 10 6 3S 0.23743 7 3PX 0.00000 0.08017 8 3PY 0.00000 0.00000 0.08017 9 3PZ 0.00000 0.00000 0.00000 0.08017 10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.00397 0.00000 0.00000 0.00000 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 17 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 21 3 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 22 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 26 4 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 27 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 31 5 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 32 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21175 17 2S 0.10976 0.14101 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21175 22 2S 0.10976 0.14101 23 3PX 0.00000 0.00000 0.00025 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21175 27 2S 0.10976 0.14101 28 3PX 0.00000 0.00000 0.00025 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21175 32 2S 0.10976 0.14101 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68458 3 2PX 0.70942 4 2PY 0.70942 5 2PZ 0.70942 6 3S 0.64699 7 3PX 0.34567 8 3PY 0.34567 9 3PZ 0.34567 10 4XX -0.01441 11 4YY -0.01441 12 4ZZ -0.01441 13 4XY 0.00837 14 4XZ 0.00837 15 4YZ 0.00837 16 2 H 1S 0.52595 17 2S 0.34450 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52595 22 2S 0.34450 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52595 27 2S 0.34450 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52595 32 2S 0.34450 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898900 0.392891 0.392891 0.392891 0.392891 2 H 0.392891 0.573016 -0.027841 -0.027841 -0.027841 3 H 0.392891 -0.027841 0.573016 -0.027841 -0.027841 4 H 0.392891 -0.027841 -0.027841 0.573016 -0.027841 5 H 0.392891 -0.027841 -0.027841 -0.027841 0.573016 Mulliken charges: 1 1 C -0.470463 2 H 0.117616 3 H 0.117616 4 H 0.117616 5 H 0.117616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4214 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= -8.2457 YY= -8.2457 ZZ= -8.2457 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8455 YYYY= -15.8455 ZZZZ= -15.8455 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8273 XXZZ= -4.8273 YYZZ= -4.8273 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341214304802D+01 E-N=-1.198834835055D+02 KE= 4.007889095553D+01 Symmetry A KE= 3.431226265810D+01 Symmetry B1 KE= 1.922209432477D+00 Symmetry B2 KE= 1.922209432477D+00 Symmetry B3 KE= 1.922209432477D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167038 15.881308 2 (A1)--O -0.690432 1.274824 3 (T2)--O -0.388323 0.961105 4 (T2)--O -0.388323 0.961105 5 (T2)--O -0.388323 0.961105 6 (A1)--V 0.118258 0.970852 7 (T2)--V 0.176796 0.844358 8 (T2)--V 0.176796 0.844358 9 (T2)--V 0.176796 0.844358 10 (T2)--V 0.529128 1.563897 11 (T2)--V 0.529128 1.563897 12 (T2)--V 0.529128 1.563897 13 (T2)--V 0.874421 2.434547 14 (T2)--V 0.874421 2.434547 15 (T2)--V 0.874421 2.434547 16 (A1)--V 0.922488 2.687622 17 (A1)--V 1.100332 1.880043 18 (E)--V 1.363410 2.345931 19 (E)--V 1.363410 2.345931 20 (T1)--V 2.048178 2.834457 21 (T1)--V 2.048178 2.834457 22 (T1)--V 2.048178 2.834457 23 (T2)--V 2.051855 3.140711 24 (T2)--V 2.051855 3.140711 25 (T2)--V 2.051855 3.140711 26 (T2)--V 2.629979 3.516574 27 (T2)--V 2.629979 3.516574 28 (T2)--V 2.629979 3.516574 29 (E)--V 2.911461 3.895928 30 (E)--V 2.911461 3.895928 31 (A1)--V 3.115566 4.750647 32 (T2)--V 3.420553 5.072670 33 (T2)--V 3.420553 5.072670 34 (T2)--V 3.420553 5.072670 35 (A1)--V 4.422559 9.864871 Total kinetic energy from orbitals= 4.007889095553D+01 ******************************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: CH4 Optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04517 2 C 1 S Val( 2S) 1.17969 -0.27509 3 C 1 S Ryd( 3S) 0.00000 1.11102 4 C 1 S Ryd( 4S) 0.00000 4.30439 5 C 1 px Val( 2p) 1.24959 -0.07583 6 C 1 px Ryd( 3p) 0.00000 0.56252 7 C 1 py Val( 2p) 1.24959 -0.07583 8 C 1 py Ryd( 3p) 0.00000 0.56252 9 C 1 pz Val( 2p) 1.24959 -0.07583 10 C 1 pz Ryd( 3p) 0.00000 0.56252 11 C 1 dxy Ryd( 3d) 0.00079 2.54565 12 C 1 dxz Ryd( 3d) 0.00079 2.54565 13 C 1 dyz Ryd( 3d) 0.00079 2.54565 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00292 15 C 1 dz2 Ryd( 3d) 0.00000 2.00292 16 H 2 S Val( 1S) 0.76655 0.09054 17 H 2 S Ryd( 2S) 0.00035 0.63994 18 H 2 px Ryd( 2p) 0.00016 2.52327 19 H 2 py Ryd( 2p) 0.00016 2.52327 20 H 2 pz Ryd( 2p) 0.00016 2.52327 21 H 3 S Val( 1S) 0.76655 0.09054 22 H 3 S Ryd( 2S) 0.00035 0.63994 23 H 3 px Ryd( 2p) 0.00016 2.52327 24 H 3 py Ryd( 2p) 0.00016 2.52327 25 H 3 pz Ryd( 2p) 0.00016 2.52327 26 H 4 S Val( 1S) 0.76655 0.09054 27 H 4 S Ryd( 2S) 0.00035 0.63994 28 H 4 px Ryd( 2p) 0.00016 2.52327 29 H 4 py Ryd( 2p) 0.00016 2.52327 30 H 4 pz Ryd( 2p) 0.00016 2.52327 31 H 5 S Val( 1S) 0.76655 0.09054 32 H 5 S Ryd( 2S) 0.00035 0.63994 33 H 5 px Ryd( 2p) 0.00016 2.52327 34 H 5 py Ryd( 2p) 0.00016 2.52327 35 H 5 pz Ryd( 2p) 0.00016 2.52327 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93045 1.99962 4.92846 0.00237 6.93045 H 2 0.23261 0.00000 0.76655 0.00084 0.76739 H 3 0.23261 0.00000 0.76655 0.00084 0.76739 H 4 0.23261 0.00000 0.76655 0.00084 0.76739 H 5 0.23261 0.00000 0.76655 0.00084 0.76739 ======================================================================= * Total * 0.00000 1.99962 7.99466 0.00572 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.75) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 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 9.99602 0.00398 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99910) BD ( 1) C 1 - H 2 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 -0.0120 -0.0120 2. (1.99910) BD ( 1) C 1 - H 3 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 0.0120 -0.0120 3. (1.99910) BD ( 1) C 1 - H 4 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 -0.0120 0.0120 4. (1.99910) BD ( 1) C 1 - H 5 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 0.0120 0.0120 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 -0.0415 -0.0415 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 0.0415 -0.0415 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 -0.0415 0.0415 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 0.0415 0.0415 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%) 32. (0.00049) BD*( 1) C 1 - H 2 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 0.0120 0.0120 33. (0.00049) BD*( 1) C 1 - H 3 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 -0.0120 0.0120 34. (0.00049) BD*( 1) C 1 - H 4 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 0.0120 -0.0120 35. (0.00049) BD*( 1) C 1 - H 5 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 -0.0120 -0.0120 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99910 -0.49321 2. BD ( 1) C 1 - H 3 1.99910 -0.49321 3. BD ( 1) C 1 - H 4 1.99910 -0.49321 4. BD ( 1) C 1 - H 5 1.99910 -0.49321 5. CR ( 1) C 1 1.99962 -10.04489 6. RY*( 1) C 1 0.00000 1.11102 7. RY*( 2) C 1 0.00000 4.30439 8. RY*( 3) C 1 0.00000 0.56252 9. RY*( 4) C 1 0.00000 0.56252 10. RY*( 5) C 1 0.00000 0.56252 11. RY*( 6) C 1 0.00000 2.53974 12. RY*( 7) C 1 0.00000 2.53974 13. RY*( 8) C 1 0.00000 2.53974 14. RY*( 9) C 1 0.00000 2.00292 15. RY*( 10) C 1 0.00000 2.00292 16. RY*( 1) H 2 0.00035 0.66840 17. RY*( 2) H 2 0.00008 2.27554 18. RY*( 3) H 2 0.00008 2.27554 19. RY*( 4) H 2 0.00000 2.98651 20. RY*( 1) H 3 0.00035 0.66840 21. RY*( 2) H 3 0.00008 2.27554 22. RY*( 3) H 3 0.00008 2.27554 23. RY*( 4) H 3 0.00000 2.98651 24. RY*( 1) H 4 0.00035 0.66840 25. RY*( 2) H 4 0.00008 2.27554 26. RY*( 3) H 4 0.00008 2.27554 27. RY*( 4) H 4 0.00000 2.98651 28. RY*( 1) H 5 0.00035 0.66840 29. RY*( 2) H 5 0.00008 2.27554 30. RY*( 3) H 5 0.00008 2.27554 31. RY*( 4) H 5 0.00000 2.98651 32. BD*( 1) C 1 - H 2 0.00049 0.46625 33. BD*( 1) C 1 - H 3 0.00049 0.46625 34. BD*( 1) C 1 - H 4 0.00049 0.46625 35. BD*( 1) C 1 - H 5 0.00049 0.46625 ------------------------------- Total Lewis 9.99602 ( 99.9602%) Valence non-Lewis 0.00195 ( 0.0195%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|C1H4|SR2815|25-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||CH4 Optimisation||0,1|C,0.,0.,-0.000000001| H,0.0000000014,0.0000000037,1.091889205|H,0.000000002,-1.029443017,-0. 3639630662|H,-0.8915238051,0.5147215046,-0.3639630702|H,0.8915238017,0 .5147215088,-0.3639630726||Version=EM64W-G09RevD.01|State=1-A1|HF=-40. 5240141|RMSD=4.549e-010|RMSF=4.149e-006|Dipole=0.,0.,0.|Quadrupole=0., 0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 15:19:56 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\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_ch4_optf_pop.chk" ---------------- CH4 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.000000001 H,0,0.0000000014,0.0000000037,1.091889205 H,0,0.000000002,-1.029443017,-0.3639630662 H,0,-0.8915238051,0.5147215046,-0.3639630702 H,0,0.8915238017,0.5147215088,-0.3639630726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091889 3 1 0 0.000000 -1.029443 -0.363963 4 1 0 -0.891524 0.514722 -0.363963 5 1 0 0.891524 0.514722 -0.363963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091889 0.000000 3 H 1.091889 1.783048 0.000000 4 H 1.091889 1.783048 1.783048 0.000000 5 H 1.091889 1.783048 1.783048 1.783048 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630403 0.630403 0.630403 3 1 0 -0.630403 -0.630403 0.630403 4 1 0 -0.630403 0.630403 -0.630403 5 1 0 0.630403 -0.630403 -0.630403 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7270480 157.7270480 157.7270480 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4121430480 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086739. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -40.5240140584 A.U. after 1 cycles NFock= 1 Conv=0.13D-17 -V/T= 2.0111 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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 symmetry-blocked form, NReq=1062807. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.67D-15 1.11D-08 XBig12= 6.24D+00 1.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 9.94D-02 1.30D-01. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.16D-04 9.13D-03. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 4.28D-07 2.02D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.16D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 5.87D-14 9.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 12.68 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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16704 -0.69043 -0.38832 -0.38832 -0.38832 Alpha virt. eigenvalues -- 0.11826 0.17680 0.17680 0.17680 0.52913 Alpha virt. eigenvalues -- 0.52913 0.52913 0.87442 0.87442 0.87442 Alpha virt. eigenvalues -- 0.92249 1.10033 1.36341 1.36341 2.04818 Alpha virt. eigenvalues -- 2.04818 2.04818 2.05186 2.05186 2.05186 Alpha virt. eigenvalues -- 2.62998 2.62998 2.62998 2.91146 2.91146 Alpha virt. eigenvalues -- 3.11557 3.42055 3.42055 3.42055 4.42256 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16704 -0.69043 -0.38832 -0.38832 -0.38832 1 1 C 1S 0.99284 -0.19945 0.00000 0.00000 0.00000 2 2S 0.04955 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.44277 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44277 5 2PZ 0.00000 0.00000 0.44277 0.00000 0.00000 6 3S -0.01455 0.34425 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20021 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20021 9 3PZ 0.00000 0.00000 0.20021 0.00000 0.00000 10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02285 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02285 15 4YZ 0.00000 0.00000 0.00000 0.02285 0.00000 16 2 H 1S -0.00022 0.13786 0.17016 0.17016 0.17016 17 2S 0.00255 0.04544 0.15104 0.15104 0.15104 18 3PX 0.00010 -0.00758 -0.00523 0.00325 -0.00523 19 3PY 0.00010 -0.00758 -0.00523 -0.00523 0.00325 20 3PZ 0.00010 -0.00758 0.00325 -0.00523 -0.00523 21 3 H 1S -0.00022 0.13786 0.17016 -0.17016 -0.17016 22 2S 0.00255 0.04544 0.15104 -0.15104 -0.15104 23 3PX -0.00010 0.00758 0.00523 0.00325 -0.00523 24 3PY -0.00010 0.00758 0.00523 -0.00523 0.00325 25 3PZ 0.00010 -0.00758 0.00325 0.00523 0.00523 26 4 H 1S -0.00022 0.13786 -0.17016 -0.17016 0.17016 27 2S 0.00255 0.04544 -0.15104 -0.15104 0.15104 28 3PX -0.00010 0.00758 -0.00523 0.00325 0.00523 29 3PY 0.00010 -0.00758 0.00523 0.00523 0.00325 30 3PZ -0.00010 0.00758 0.00325 -0.00523 0.00523 31 5 H 1S -0.00022 0.13786 -0.17016 0.17016 -0.17016 32 2S 0.00255 0.04544 -0.15104 0.15104 -0.15104 33 3PX 0.00010 -0.00758 0.00523 0.00325 0.00523 34 3PY -0.00010 0.00758 -0.00523 0.00523 0.00325 35 3PZ -0.00010 0.00758 0.00325 0.00523 -0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11826 0.17680 0.17680 0.17680 0.52913 1 1 C 1S -0.16321 0.00000 0.00000 0.00000 0.00000 2 2S 0.19761 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.38119 0.00000 -0.74580 4 2PY 0.00000 0.38119 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.38119 0.00000 6 3S 2.60878 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.34491 0.00000 1.45075 8 3PY 0.00000 1.34491 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.34491 0.00000 10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000 13 4XY 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-0.00014 -0.00014 -0.00024 0.00024 0.00015 29 3PY 0.00014 0.00014 0.00024 0.00015 0.00024 30 3PZ -0.00014 -0.00014 0.00015 0.00024 -0.00024 31 5 H 1S -0.00262 -0.00262 -0.00778 -0.00778 0.00778 32 2S -0.00091 -0.00091 -0.00690 -0.00690 0.00690 33 3PX 0.00014 0.00014 0.00024 0.00024 0.00015 34 3PY -0.00014 -0.00014 -0.00024 0.00015 0.00024 35 3PZ -0.00014 -0.00014 0.00015 -0.00024 0.00024 16 17 18 19 20 16 2 H 1S 0.21175 17 2S 0.16673 0.14101 18 3PX -0.00455 -0.00287 0.00025 19 3PY -0.00455 -0.00287 0.00010 0.00025 20 3PZ -0.00455 -0.00287 0.00010 0.00010 0.00025 21 3 H 1S -0.01990 -0.03887 -0.00320 -0.00320 0.00258 22 2S -0.03887 -0.04148 -0.00167 -0.00167 0.00345 23 3PX 0.00320 0.00167 -0.00009 -0.00024 -0.00006 24 3PY 0.00320 0.00167 -0.00024 -0.00009 -0.00006 25 3PZ 0.00258 0.00345 0.00006 0.00006 0.00003 26 4 H 1S -0.01990 -0.03887 -0.00320 0.00258 -0.00320 27 2S -0.03887 -0.04148 -0.00167 0.00345 -0.00167 28 3PX 0.00320 0.00167 -0.00009 -0.00006 -0.00024 29 3PY 0.00258 0.00345 0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01990 -0.03887 0.00258 -0.00320 -0.00320 32 2S -0.03887 -0.04148 0.00345 -0.00167 -0.00167 33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006 34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024 35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009 21 22 23 24 25 21 3 H 1S 0.21175 22 2S 0.16673 0.14101 23 3PX 0.00455 0.00287 0.00025 24 3PY 0.00455 0.00287 0.00010 0.00025 25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025 26 4 H 1S -0.01990 -0.03887 -0.00258 0.00320 -0.00320 27 2S -0.03887 -0.04148 -0.00345 0.00167 -0.00167 28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006 29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024 30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009 31 5 H 1S -0.01990 -0.03887 0.00320 -0.00258 -0.00320 32 2S -0.03887 -0.04148 0.00167 -0.00345 -0.00167 33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024 34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006 35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21175 27 2S 0.16673 0.14101 28 3PX 0.00455 0.00287 0.00025 29 3PY -0.00455 -0.00287 -0.00010 0.00025 30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025 31 5 H 1S -0.01990 -0.03887 0.00320 -0.00320 -0.00258 32 2S -0.03887 -0.04148 0.00167 -0.00167 -0.00345 33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006 34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006 35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.21175 32 2S 0.16673 0.14101 33 3PX -0.00455 -0.00287 0.00025 34 3PY 0.00455 0.00287 -0.00010 0.00025 35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05103 2 2S -0.01224 0.30402 3 2PX 0.00000 0.00000 0.39210 4 2PY 0.00000 0.00000 0.00000 0.39210 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39210 6 3S -0.03062 0.21510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102 10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00588 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 17 2S -0.00120 0.01683 0.02052 0.02052 0.02052 18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 21 3 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 22 2S -0.00120 0.01683 0.02052 0.02052 0.02052 23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 26 4 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 27 2S -0.00120 0.01683 0.02052 0.02052 0.02052 28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 31 5 H 1S -0.00180 0.02905 0.03203 0.03203 0.03203 32 2S -0.00120 0.01683 0.02052 0.02052 0.02052 33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 6 7 8 9 10 6 3S 0.23743 7 3PX 0.00000 0.08017 8 3PY 0.00000 0.00000 0.08017 9 3PZ 0.00000 0.00000 0.00000 0.08017 10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.00397 0.00000 0.00000 0.00000 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 17 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 21 3 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 22 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 26 4 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 27 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 31 5 H 1S 0.03572 0.02025 0.02025 0.02025 -0.00060 32 2S 0.02196 0.02036 0.02036 0.02036 -0.00034 33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21175 17 2S 0.10976 0.14101 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21175 22 2S 0.10976 0.14101 23 3PX 0.00000 0.00000 0.00025 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21175 27 2S 0.10976 0.14101 28 3PX 0.00000 0.00000 0.00025 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21175 32 2S 0.10976 0.14101 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68458 3 2PX 0.70942 4 2PY 0.70942 5 2PZ 0.70942 6 3S 0.64699 7 3PX 0.34567 8 3PY 0.34567 9 3PZ 0.34567 10 4XX -0.01441 11 4YY -0.01441 12 4ZZ -0.01441 13 4XY 0.00837 14 4XZ 0.00837 15 4YZ 0.00837 16 2 H 1S 0.52595 17 2S 0.34450 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52595 22 2S 0.34450 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52595 27 2S 0.34450 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52595 32 2S 0.34450 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898900 0.392891 0.392891 0.392891 0.392891 2 H 0.392891 0.573016 -0.027841 -0.027841 -0.027841 3 H 0.392891 -0.027841 0.573016 -0.027841 -0.027841 4 H 0.392891 -0.027841 -0.027841 0.573016 -0.027841 5 H 0.392891 -0.027841 -0.027841 -0.027841 0.573016 Mulliken charges: 1 1 C -0.470463 2 H 0.117616 3 H 0.117616 4 H 0.117616 5 H 0.117616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004472 2 H -0.001118 3 H -0.001118 4 H -0.001118 5 H -0.001118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4214 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= -8.2457 YY= -8.2457 ZZ= -8.2457 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8455 YYYY= -15.8455 ZZZZ= -15.8455 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8273 XXZZ= -4.8273 YYZZ= -4.8273 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341214304802D+01 E-N=-1.198834835055D+02 KE= 4.007889095553D+01 Symmetry A KE= 3.431226265810D+01 Symmetry B1 KE= 1.922209432477D+00 Symmetry B2 KE= 1.922209432477D+00 Symmetry B3 KE= 1.922209432477D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167038 15.881308 2 (A1)--O -0.690432 1.274824 3 (T2)--O -0.388323 0.961105 4 (T2)--O -0.388323 0.961105 5 (T2)--O -0.388323 0.961105 6 (A1)--V 0.118258 0.970852 7 (T2)--V 0.176796 0.844358 8 (T2)--V 0.176796 0.844358 9 (T2)--V 0.176796 0.844358 10 (T2)--V 0.529128 1.563897 11 (T2)--V 0.529128 1.563897 12 (T2)--V 0.529128 1.563897 13 (T2)--V 0.874421 2.434547 14 (T2)--V 0.874421 2.434547 15 (T2)--V 0.874421 2.434547 16 (A1)--V 0.922488 2.687622 17 (A1)--V 1.100332 1.880043 18 (E)--V 1.363410 2.345931 19 (E)--V 1.363410 2.345931 20 (T1)--V 2.048178 2.834457 21 (T1)--V 2.048178 2.834457 22 (T1)--V 2.048178 2.834457 23 (T2)--V 2.051855 3.140711 24 (T2)--V 2.051855 3.140711 25 (T2)--V 2.051855 3.140711 26 (T2)--V 2.629979 3.516574 27 (T2)--V 2.629979 3.516574 28 (T2)--V 2.629979 3.516574 29 (E)--V 2.911461 3.895928 30 (E)--V 2.911461 3.895928 31 (A1)--V 3.115566 4.750647 32 (T2)--V 3.420553 5.072670 33 (T2)--V 3.420553 5.072670 34 (T2)--V 3.420553 5.072670 35 (A1)--V 4.422559 9.864871 Total kinetic energy from orbitals= 4.007889095553D+01 Exact polarizability: 12.681 0.000 12.681 0.000 0.000 12.681 Approx polarizability: 15.219 0.000 15.219 0.000 0.000 15.219 ******************************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: CH4 Optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04517 2 C 1 S Val( 2S) 1.17969 -0.27509 3 C 1 S Ryd( 3S) 0.00000 1.11102 4 C 1 S Ryd( 4S) 0.00000 4.30439 5 C 1 px Val( 2p) 1.24959 -0.07583 6 C 1 px Ryd( 3p) 0.00000 0.56252 7 C 1 py Val( 2p) 1.24959 -0.07583 8 C 1 py Ryd( 3p) 0.00000 0.56252 9 C 1 pz Val( 2p) 1.24959 -0.07583 10 C 1 pz Ryd( 3p) 0.00000 0.56252 11 C 1 dxy Ryd( 3d) 0.00079 2.54565 12 C 1 dxz Ryd( 3d) 0.00079 2.54565 13 C 1 dyz Ryd( 3d) 0.00079 2.54565 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00292 15 C 1 dz2 Ryd( 3d) 0.00000 2.00292 16 H 2 S Val( 1S) 0.76655 0.09054 17 H 2 S Ryd( 2S) 0.00035 0.63994 18 H 2 px Ryd( 2p) 0.00016 2.52327 19 H 2 py Ryd( 2p) 0.00016 2.52327 20 H 2 pz Ryd( 2p) 0.00016 2.52327 21 H 3 S Val( 1S) 0.76655 0.09054 22 H 3 S Ryd( 2S) 0.00035 0.63994 23 H 3 px Ryd( 2p) 0.00016 2.52327 24 H 3 py Ryd( 2p) 0.00016 2.52327 25 H 3 pz Ryd( 2p) 0.00016 2.52327 26 H 4 S Val( 1S) 0.76655 0.09054 27 H 4 S Ryd( 2S) 0.00035 0.63994 28 H 4 px Ryd( 2p) 0.00016 2.52327 29 H 4 py Ryd( 2p) 0.00016 2.52327 30 H 4 pz Ryd( 2p) 0.00016 2.52327 31 H 5 S Val( 1S) 0.76655 0.09054 32 H 5 S Ryd( 2S) 0.00035 0.63994 33 H 5 px Ryd( 2p) 0.00016 2.52327 34 H 5 py Ryd( 2p) 0.00016 2.52327 35 H 5 pz Ryd( 2p) 0.00016 2.52327 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93045 1.99962 4.92846 0.00237 6.93045 H 2 0.23261 0.00000 0.76655 0.00084 0.76739 H 3 0.23261 0.00000 0.76655 0.00084 0.76739 H 4 0.23261 0.00000 0.76655 0.00084 0.76739 H 5 0.23261 0.00000 0.76655 0.00084 0.76739 ======================================================================= * Total * 0.00000 1.99962 7.99466 0.00572 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.75) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 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 9.99602 0.00398 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99910) BD ( 1) C 1 - H 2 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 -0.0120 -0.0120 2. (1.99910) BD ( 1) C 1 - H 3 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 0.0120 -0.0120 3. (1.99910) BD ( 1) C 1 - H 4 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 -0.0120 0.0120 4. (1.99910) BD ( 1) C 1 - H 5 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 0.0120 0.0120 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 -0.0415 -0.0415 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 0.0415 -0.0415 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 -0.0415 0.0415 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 0.0415 0.0415 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%) 32. (0.00049) BD*( 1) C 1 - H 2 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 0.0120 0.0120 33. (0.00049) BD*( 1) C 1 - H 3 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 -0.0120 0.0120 34. (0.00049) BD*( 1) C 1 - H 4 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 0.0120 -0.0120 35. (0.00049) BD*( 1) C 1 - H 5 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 -0.0120 -0.0120 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99910 -0.49321 2. BD ( 1) C 1 - H 3 1.99910 -0.49321 3. BD ( 1) C 1 - H 4 1.99910 -0.49321 4. BD ( 1) C 1 - H 5 1.99910 -0.49321 5. CR ( 1) C 1 1.99962 -10.04489 6. RY*( 1) C 1 0.00000 1.11102 7. RY*( 2) C 1 0.00000 4.30439 8. RY*( 3) C 1 0.00000 0.56252 9. RY*( 4) C 1 0.00000 0.56252 10. RY*( 5) C 1 0.00000 0.56252 11. RY*( 6) C 1 0.00000 2.53974 12. RY*( 7) C 1 0.00000 2.53974 13. RY*( 8) C 1 0.00000 2.53974 14. RY*( 9) C 1 0.00000 2.00292 15. RY*( 10) C 1 0.00000 2.00292 16. RY*( 1) H 2 0.00035 0.66840 17. RY*( 2) H 2 0.00008 2.27554 18. RY*( 3) H 2 0.00008 2.27554 19. RY*( 4) H 2 0.00000 2.98651 20. RY*( 1) H 3 0.00035 0.66840 21. RY*( 2) H 3 0.00008 2.27554 22. RY*( 3) H 3 0.00008 2.27554 23. RY*( 4) H 3 0.00000 2.98651 24. RY*( 1) H 4 0.00035 0.66840 25. RY*( 2) H 4 0.00008 2.27554 26. RY*( 3) H 4 0.00008 2.27554 27. RY*( 4) H 4 0.00000 2.98651 28. RY*( 1) H 5 0.00035 0.66840 29. RY*( 2) H 5 0.00008 2.27554 30. RY*( 3) H 5 0.00008 2.27554 31. RY*( 4) H 5 0.00000 2.98651 32. BD*( 1) C 1 - H 2 0.00049 0.46625 33. BD*( 1) C 1 - H 3 0.00049 0.46625 34. BD*( 1) C 1 - H 4 0.00049 0.46625 35. BD*( 1) C 1 - H 5 0.00049 0.46625 ------------------------------- Total Lewis 9.99602 ( 99.9602%) Valence non-Lewis 0.00195 ( 0.0195%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0007 0.0011 11.5224 11.5224 11.5224 Low frequencies --- 1356.0349 1356.0349 1356.0349 Diagonal vibrational polarizability: 0.2746148 0.2746148 0.2746148 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 T2 T2 T2 Frequencies -- 1356.0349 1356.0349 1356.0349 Red. masses -- 1.1789 1.1789 1.1789 Frc consts -- 1.2772 1.2772 1.2772 IR Inten -- 14.1106 14.1106 14.1106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.09 0.00 -0.09 0.09 0.12 0.00 0.00 2 1 0.31 -0.10 -0.07 0.01 0.42 -0.43 -0.39 0.24 0.23 3 1 -0.01 -0.42 -0.43 -0.33 0.08 -0.11 -0.37 0.25 -0.21 4 1 -0.03 -0.44 -0.41 0.33 0.09 -0.11 -0.37 -0.21 0.25 5 1 -0.34 -0.12 -0.09 -0.01 0.42 -0.43 -0.36 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.5221 1578.5221 3047.1606 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4796 1.4796 5.5135 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.41 -0.22 -0.19 -0.02 -0.34 0.36 -0.29 -0.29 -0.29 3 1 -0.41 0.22 -0.19 0.02 0.34 0.36 0.29 0.29 -0.29 4 1 -0.41 -0.22 0.19 0.02 -0.34 -0.36 0.29 -0.29 0.29 5 1 0.41 0.22 0.19 -0.02 0.34 -0.36 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3163.0872 3163.0872 3163.0872 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4948 6.4948 6.4948 IR Inten -- 25.3209 25.3209 25.3209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.06 0.00 -0.06 -0.07 0.09 0.00 0.00 2 1 0.03 0.02 0.05 0.41 0.40 0.40 -0.28 -0.30 -0.30 3 1 0.42 0.40 -0.40 -0.04 -0.05 0.02 -0.27 -0.29 0.29 4 1 -0.41 0.40 -0.40 0.03 -0.04 0.01 -0.28 0.30 -0.30 5 1 -0.03 0.02 0.04 -0.42 0.41 0.40 -0.27 0.29 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.44218 11.44218 11.44218 X 0.31623 0.94868 0.00000 Y 0.94868 -0.31623 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.56970 7.56970 7.56970 Rotational constants (GHZ): 157.72705 157.72705 157.72705 Zero-point vibrational energy 118200.4 (Joules/Mol) 28.25058 (Kcal/Mol) Vibrational temperatures: 1951.03 1951.03 1951.03 2271.14 2271.14 (Kelvin) 4384.18 4550.97 4550.97 4550.97 Zero-point correction= 0.045020 (Hartree/Particle) Thermal correction to Energy= 0.047887 Thermal correction to Enthalpy= 0.048831 Thermal correction to Gibbs Free Energy= 0.027700 Sum of electronic and zero-point Energies= -40.478994 Sum of electronic and thermal Energies= -40.476128 Sum of electronic and thermal Enthalpies= -40.475183 Sum of electronic and thermal Free Energies= -40.496314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.049 6.444 44.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.130 Vibrational 28.272 0.482 0.082 Q Log10(Q) Ln(Q) Total Bot 0.181486D-12 -12.741156 -29.337596 Total V=0 0.926063D+08 7.966641 18.343868 Vib (Bot) 0.197019D-20 -20.705493 -47.676159 Vib (V=0) 0.100532D+01 0.002304 0.005305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.365114D+02 1.562428 3.597624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000008035 3 1 0.000000000 0.000007575 0.000002678 4 1 0.000006561 -0.000003788 0.000002678 5 1 -0.000006561 -0.000003788 0.000002678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008035 RMS 0.000004149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008035 RMS 0.000004295 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34839 R2 0.00192 0.34839 R3 0.00192 0.00192 0.34839 R4 0.00192 0.00192 0.00192 0.34839 A1 0.00190 0.00190 -0.00120 -0.00261 0.01999 A2 0.00298 -0.00077 0.00332 -0.00553 -0.00888 A3 0.00583 -0.00468 -0.00518 0.00403 -0.01325 A4 -0.00077 0.00298 0.00332 -0.00553 -0.00888 A5 -0.00468 0.00583 -0.00518 0.00403 -0.01325 A6 -0.00527 -0.00527 0.00491 0.00562 0.02428 D1 -0.00369 -0.00369 -0.00260 0.00998 -0.01360 D2 0.00304 0.00304 -0.00781 0.00173 0.00825 D3 -0.00400 0.00703 -0.00390 0.00087 0.00412 D4 -0.00703 0.00400 0.00390 -0.00087 -0.00412 A2 A3 A4 A5 A6 A2 0.03767 A3 -0.02290 0.07359 A4 -0.00212 0.02519 0.03767 A5 0.02519 -0.03570 -0.02290 0.07359 A6 -0.02895 -0.02692 -0.02895 -0.02692 0.08747 D1 -0.01089 0.01483 -0.01089 0.01483 0.00572 D2 -0.00948 0.00697 -0.00948 0.00697 -0.00324 D3 -0.01438 -0.00053 0.00490 0.00750 -0.00162 D4 -0.00490 -0.00750 0.01438 0.00053 0.00162 D1 D2 D3 D4 D1 0.02999 D2 0.00150 0.01864 D3 0.00075 0.00932 0.01893 D4 -0.00075 -0.00932 0.00961 0.01893 ITU= 0 Eigenvalues --- 0.03825 0.04309 0.06546 0.13310 0.13363 Eigenvalues --- 0.34735 0.34736 0.34762 0.35413 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 -0.00001 0.00000 -0.00002 -0.00002 2.06335 R2 2.06337 -0.00001 0.00000 -0.00002 -0.00002 2.06335 R3 2.06337 -0.00001 0.00000 -0.00002 -0.00002 2.06335 R4 2.06337 -0.00001 0.00000 -0.00002 -0.00002 2.06335 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.646116D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|C1H4|SR2815|25-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||CH4 Optimisation||0,1|C,0.,0.,-0.000000001|H,0.0000000014 ,0.0000000037,1.091889205|H,0.000000002,-1.029443017,-0.3639630662|H,- 0.8915238051,0.5147215046,-0.3639630702|H,0.8915238017,0.5147215088,-0 .3639630726||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.5240141|RMSD=1 .302e-018|RMSF=4.149e-006|ZeroPoint=0.0450202|Thermal=0.0478865|Dipole =0.,0.,0.|DipoleDeriv=0.0044718,0.,0.,0.,0.0044718,0.,0.,0.,0.0044718, 0.070259,0.,0.,0.,0.070259,0.,0.,0.,-0.1438718,0.070259,0.,0.,0.,-0.12 00795,-0.0672948,0.,-0.0672948,0.0464667,-0.0724949,0.082419,-0.058279 ,0.082419,0.0226744,0.0336474,-0.058279,0.0336474,0.0464667,-0.0724949 ,-0.082419,0.058279,-0.082419,0.0226744,0.0336474,0.058279,0.0336474,0 .0464667|Polar=12.6807793,0.,12.6807793,0.,0.,12.6807793|PG=TD [O(C1), 4C3(H1)]|NImag=0||0.55518860,0.,0.55518860,0.,0.,0.55518860,-0.0467935 9,0.,0.,0.04574524,0.,-0.04679359,0.,0.,0.04574524,0.,0.,-0.32280428,0 .,0.,0.34838584,-0.04679359,0.,0.,-0.00177418,0.,0.,0.04574524,0.,-0.2 9213642,-0.08674179,0.,0.00247308,0.00098264,0.,0.31475911,0.,-0.08674 179,-0.07746144,0.,-0.03209609,-0.00852719,0.,0.09511077,0.07937197,-0 .23080071,0.10623656,-0.07512059,0.00141126,-0.00183911,0.00085099,0.0 0141126,-0.00141536,0.00145027,0.24750564,0.10623656,-0.10812930,0.043 37090,-0.00183911,-0.00071236,-0.00049132,0.02559331,-0.01254788,0.011 86356,-0.11648642,0.11299870,-0.07512059,0.04337090,-0.07746144,-0.027 79603,0.01604804,-0.00852719,0.01099928,-0.00467581,0.00330833,0.08236 834,-0.04755538,0.07937197,-0.23080071,-0.10623656,0.07512059,0.001411 26,0.00183911,-0.00085099,0.00141126,0.00141536,-0.00145027,-0.0195274 5,-0.01350433,0.00954901,0.24750564,-0.10623656,-0.10812930,0.04337090 ,0.00183911,-0.00071236,-0.00049132,-0.02559331,-0.01254788,0.01186356 ,0.01350433,0.00839084,-0.00718775,0.11648642,0.11299870,0.07512059,0. 04337090,-0.07746144,0.02779603,0.01604804,-0.00852719,-0.01099928,-0. 00467581,0.00330833,-0.00954901,-0.00718775,0.00330833,-0.08236834,-0. 04755538,0.07937197||0.,0.,0.,0.,0.,0.00000803,0.,-0.00000758,-0.00000 268,-0.00000656,0.00000379,-0.00000268,0.00000656,0.00000379,-0.000002 68|||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 15:20:05 2016.