Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5428. 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=H:\1styearlab\JADAVIES_CH4_OPT_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; --------------- ch4optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.091 H 0. -1.0286 -0.36367 H -0.8908 0.5143 -0.36367 H 0.8908 0.5143 -0.36367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.091 estimate D2E/DX2 ! ! R2 R(1,3) 1.091 estimate D2E/DX2 ! ! R3 R(1,4) 1.091 estimate D2E/DX2 ! ! R4 R(1,5) 1.091 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 1.091000 3 1 0 0.000000 -1.028605 -0.363667 4 1 0 -0.890798 0.514302 -0.363667 5 1 0 0.890798 0.514302 -0.363667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091000 0.000000 3 H 1.091000 1.781595 0.000000 4 H 1.091000 1.781595 1.781595 0.000000 5 H 1.091000 1.781595 1.781595 1.781595 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 0.629889 0.629889 0.629889 3 1 0 -0.629889 -0.629889 0.629889 4 1 0 -0.629889 0.629889 -0.629889 5 1 0 0.629889 -0.629889 -0.629889 --------------------------------------------------------------------- Rotational constants (GHZ): 157.9842742 157.9842742 157.9842742 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 13.4230750634 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= 2.32D-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) (T2) (T2) (T2) (A1) (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) = -40.5240121091 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0110 ********************************************************************** 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 -- -10.16667 -0.69071 -0.38847 -0.38847 -0.38847 Alpha virt. eigenvalues -- 0.11847 0.17707 0.17707 0.17707 0.52891 Alpha virt. eigenvalues -- 0.52891 0.52891 0.87493 0.87493 0.87493 Alpha virt. eigenvalues -- 0.92366 1.10061 1.36329 1.36329 2.04851 Alpha virt. eigenvalues -- 2.04851 2.04851 2.05311 2.05311 2.05311 Alpha virt. eigenvalues -- 2.63127 2.63127 2.63127 2.91352 2.91352 Alpha virt. eigenvalues -- 3.11841 3.42231 3.42231 3.42231 4.42278 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16667 -0.69071 -0.38847 -0.38847 -0.38847 1 1 C 1S 0.99284 -0.19949 0.00000 0.00000 0.00000 2 2S 0.04957 0.38667 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.44291 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44291 5 2PZ 0.00000 0.00000 0.44291 0.00000 0.00000 6 3S -0.01457 0.34395 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20013 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20013 9 3PZ 0.00000 0.00000 0.20013 0.00000 0.00000 10 4XX -0.00913 -0.00954 0.00000 0.00000 0.00000 11 4YY -0.00913 -0.00954 0.00000 0.00000 0.00000 12 4ZZ -0.00913 -0.00954 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02287 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02287 15 4YZ 0.00000 0.00000 0.00000 0.02287 0.00000 16 2 H 1S -0.00022 0.13796 0.17019 0.17019 0.17019 17 2S 0.00255 0.04540 0.15094 0.15094 0.15094 18 3PX 0.00010 -0.00759 -0.00523 0.00326 -0.00523 19 3PY 0.00010 -0.00759 -0.00523 -0.00523 0.00326 20 3PZ 0.00010 -0.00759 0.00326 -0.00523 -0.00523 21 3 H 1S -0.00022 0.13796 0.17019 -0.17019 -0.17019 22 2S 0.00255 0.04540 0.15094 -0.15094 -0.15094 23 3PX -0.00010 0.00759 0.00523 0.00326 -0.00523 24 3PY -0.00010 0.00759 0.00523 -0.00523 0.00326 25 3PZ 0.00010 -0.00759 0.00326 0.00523 0.00523 26 4 H 1S -0.00022 0.13796 -0.17019 -0.17019 0.17019 27 2S 0.00255 0.04540 -0.15094 -0.15094 0.15094 28 3PX -0.00010 0.00759 -0.00523 0.00326 0.00523 29 3PY 0.00010 -0.00759 0.00523 0.00523 0.00326 30 3PZ -0.00010 0.00759 0.00326 -0.00523 0.00523 31 5 H 1S -0.00022 0.13796 -0.17019 0.17019 -0.17019 32 2S 0.00255 0.04540 -0.15094 0.15094 -0.15094 33 3PX 0.00010 -0.00759 0.00523 0.00326 0.00523 34 3PY -0.00010 0.00759 -0.00523 0.00523 0.00326 35 3PZ -0.00010 0.00759 0.00326 0.00523 -0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11847 0.17707 0.17707 0.17707 0.52891 1 1 C 1S -0.16315 0.00000 0.00000 0.00000 0.00000 2 2S 0.19725 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38088 0.00000 4 2PY 0.00000 0.38088 0.00000 0.00000 -0.74513 5 2PZ 0.00000 0.00000 0.38088 0.00000 0.00000 6 3S 2.61350 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34664 0.00000 8 3PY 0.00000 1.34664 0.00000 0.00000 1.45096 9 3PZ 0.00000 0.00000 1.34664 0.00000 0.00000 10 4XX -0.01698 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01698 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01698 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02014 0.00000 0.00000 14 4XZ 0.00000 -0.02014 0.00000 0.00000 -0.07574 15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000 16 2 H 1S -0.01750 -0.07266 -0.07266 -0.07266 -0.28565 17 2S -0.99213 -1.07653 -1.07653 -1.07653 -0.14333 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00760 19 3PY -0.00300 0.00648 -0.00505 -0.00505 0.02763 20 3PZ -0.00300 -0.00505 0.00648 -0.00505 0.00760 21 3 H 1S -0.01750 0.07266 -0.07266 0.07266 0.28565 22 2S -0.99213 1.07653 -1.07653 1.07653 0.14333 23 3PX 0.00300 -0.00505 0.00505 0.00648 0.00760 24 3PY 0.00300 0.00648 0.00505 -0.00505 0.02763 25 3PZ -0.00300 0.00505 0.00648 0.00505 -0.00760 26 4 H 1S -0.01750 -0.07266 0.07266 0.07266 -0.28565 27 2S -0.99213 -1.07653 1.07653 1.07653 -0.14333 28 3PX 0.00300 0.00505 -0.00505 0.00648 -0.00760 29 3PY -0.00300 0.00648 0.00505 0.00505 0.02763 30 3PZ 0.00300 0.00505 0.00648 -0.00505 -0.00760 31 5 H 1S -0.01750 0.07266 0.07266 -0.07266 0.28565 32 2S -0.99213 1.07653 1.07653 -1.07653 0.14333 33 3PX -0.00300 0.00505 0.00505 0.00648 -0.00760 34 3PY 0.00300 0.00648 -0.00505 0.00505 0.02763 35 3PZ 0.00300 -0.00505 0.00648 0.00505 0.00760 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52891 0.52891 0.87493 0.87493 0.87493 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 -0.74513 0.00000 -0.76760 0.00000 4 2PY 0.00000 0.00000 -0.76760 0.00000 0.00000 5 2PZ -0.74513 0.00000 0.00000 0.00000 -0.76760 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.45096 0.00000 1.31408 0.00000 8 3PY 0.00000 0.00000 1.31408 0.00000 0.00000 9 3PZ 1.45096 0.00000 0.00000 0.00000 1.31408 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 -0.07574 0.00000 0.00000 0.00000 0.24743 14 4XZ 0.00000 0.00000 0.24743 0.00000 0.00000 15 4YZ 0.00000 -0.07574 0.00000 0.24743 0.00000 16 2 H 1S -0.28565 -0.28565 0.48976 0.48976 0.48976 17 2S -0.14333 -0.14333 -1.04372 -1.04372 -1.04372 18 3PX 0.00760 0.02763 0.05299 0.00194 0.05299 19 3PY 0.00760 0.00760 0.00194 0.05299 0.05299 20 3PZ 0.02763 0.00760 0.05299 0.05299 0.00194 21 3 H 1S -0.28565 0.28565 -0.48976 -0.48976 0.48976 22 2S -0.14333 0.14333 1.04372 1.04372 -1.04372 23 3PX -0.00760 0.02763 0.05299 0.00194 -0.05299 24 3PY -0.00760 0.00760 0.00194 0.05299 -0.05299 25 3PZ 0.02763 -0.00760 -0.05299 -0.05299 0.00194 26 4 H 1S 0.28565 0.28565 0.48976 -0.48976 -0.48976 27 2S 0.14333 0.14333 -1.04372 1.04372 1.04372 28 3PX 0.00760 0.02763 -0.05299 0.00194 0.05299 29 3PY -0.00760 -0.00760 0.00194 -0.05299 -0.05299 30 3PZ 0.02763 0.00760 -0.05299 0.05299 0.00194 31 5 H 1S 0.28565 -0.28565 -0.48976 0.48976 -0.48976 32 2S 0.14333 -0.14333 1.04372 -1.04372 1.04372 33 3PX -0.00760 0.02763 -0.05299 0.00194 -0.05299 34 3PY 0.00760 -0.00760 0.00194 -0.05299 0.05299 35 3PZ 0.02763 -0.00760 0.05299 -0.05299 0.00194 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V Eigenvalues -- 0.92366 1.10061 1.36329 1.36329 2.04851 1 1 C 1S 0.09715 -0.10324 0.00000 0.00000 0.00000 2 2S -0.86948 -2.03105 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.36484 5.44441 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.03227 -0.10452 0.66749 -0.02234 0.00000 11 4YY 0.03227 -0.10452 -0.31440 0.58924 0.00000 12 4ZZ 0.03227 -0.10452 -0.35310 -0.56690 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 0.60946 -0.31755 0.00000 0.00000 0.00000 17 2S -0.60255 -1.02583 0.00000 0.00000 0.00000 18 3PX 0.04685 0.00733 0.20059 -0.00671 0.35609 19 3PY 0.04685 0.00733 -0.09448 0.17707 0.00000 20 3PZ 0.04685 0.00733 -0.10611 -0.17036 -0.35609 21 3 H 1S 0.60946 -0.31755 0.00000 0.00000 0.00000 22 2S -0.60255 -1.02583 0.00000 0.00000 0.00000 23 3PX -0.04685 -0.00733 -0.20059 0.00671 0.35609 24 3PY -0.04685 -0.00733 0.09448 -0.17707 0.00000 25 3PZ 0.04685 0.00733 -0.10611 -0.17036 0.35609 26 4 H 1S 0.60946 -0.31755 0.00000 0.00000 0.00000 27 2S -0.60255 -1.02583 0.00000 0.00000 0.00000 28 3PX -0.04685 -0.00733 -0.20059 0.00671 -0.35609 29 3PY 0.04685 0.00733 -0.09448 0.17707 0.00000 30 3PZ -0.04685 -0.00733 0.10611 0.17036 0.35609 31 5 H 1S 0.60946 -0.31755 0.00000 0.00000 0.00000 32 2S -0.60255 -1.02583 0.00000 0.00000 0.00000 33 3PX 0.04685 0.00733 0.20059 -0.00671 -0.35609 34 3PY -0.04685 -0.00733 0.09448 -0.17707 0.00000 35 3PZ -0.04685 -0.00733 0.10611 0.17036 -0.35609 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.04851 2.04851 2.05311 2.05311 2.05311 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 -0.10905 4 2PY 0.00000 0.00000 0.00000 -0.10905 0.00000 5 2PZ 0.00000 0.00000 -0.10905 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 0.57932 8 3PY 0.00000 0.00000 0.00000 0.57932 0.00000 9 3PZ 0.00000 0.00000 0.57932 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 0.00000 0.68161 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.68161 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.68161 16 2 H 1S 0.00000 0.00000 -0.35472 -0.35472 -0.35472 17 2S 0.00000 0.00000 0.03905 0.03905 0.03905 18 3PX 0.35609 0.00000 -0.03726 -0.03726 -0.28420 19 3PY -0.35609 0.35609 -0.03726 -0.28420 -0.03726 20 3PZ 0.00000 -0.35609 -0.28420 -0.03726 -0.03726 21 3 H 1S 0.00000 0.00000 -0.35472 0.35472 0.35472 22 2S 0.00000 0.00000 0.03905 -0.03905 -0.03905 23 3PX -0.35609 0.00000 0.03726 -0.03726 -0.28420 24 3PY 0.35609 0.35609 0.03726 -0.28420 -0.03726 25 3PZ 0.00000 0.35609 -0.28420 0.03726 0.03726 26 4 H 1S 0.00000 0.00000 0.35472 -0.35472 0.35472 27 2S 0.00000 0.00000 -0.03905 0.03905 -0.03905 28 3PX 0.35609 0.00000 -0.03726 0.03726 -0.28420 29 3PY 0.35609 -0.35609 0.03726 -0.28420 0.03726 30 3PZ 0.00000 -0.35609 -0.28420 0.03726 -0.03726 31 5 H 1S 0.00000 0.00000 0.35472 0.35472 -0.35472 32 2S 0.00000 0.00000 -0.03905 -0.03905 0.03905 33 3PX -0.35609 0.00000 0.03726 0.03726 -0.28420 34 3PY -0.35609 -0.35609 -0.03726 -0.28420 0.03726 35 3PZ 0.00000 0.35609 -0.28420 -0.03726 0.03726 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.63127 2.63127 2.63127 2.91352 2.91352 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 0.16484 0.00000 0.00000 4 2PY 0.16484 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.16484 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.66030 0.00000 0.00000 8 3PY 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0.02033 0.02033 -0.00035 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 0.03575 0.02025 0.02025 0.02025 -0.00060 27 2S 0.02194 0.02033 0.02033 0.02033 -0.00035 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 0.03575 0.02025 0.02025 0.02025 -0.00060 32 2S 0.02194 0.02033 0.02033 0.02033 -0.00035 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 0.00105 14 4XZ 0.00000 0.00000 0.00000 0.00105 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00035 -0.00035 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 -0.00035 -0.00035 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 -0.00035 -0.00035 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 -0.00035 -0.00035 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 0.21186 17 2S 0.10971 0.14083 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 -0.00578 0.00005 0.00005 0.00000 22 2S -0.00578 -0.01661 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 -0.00578 0.00005 0.00000 0.00005 27 2S -0.00578 -0.01661 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 -0.00578 0.00000 0.00005 0.00005 32 2S -0.00578 -0.01661 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 0.21186 22 2S 0.10971 0.14083 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 -0.00578 0.00000 0.00005 0.00005 27 2S -0.00578 -0.01661 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 -0.00578 0.00005 0.00000 0.00005 32 2S -0.00578 -0.01661 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 0.21186 27 2S 0.10971 0.14083 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 -0.00578 0.00005 0.00005 0.00000 32 2S -0.00578 -0.01661 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 0.21186 32 2S 0.10971 0.14083 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 0.68461 3 2PX 0.70990 4 2PY 0.70990 5 2PZ 0.70990 6 3S 0.64639 7 3PX 0.34547 8 3PY 0.34547 9 3PZ 0.34547 10 4XX -0.01443 11 4YY -0.01443 12 4ZZ -0.01443 13 4XY 0.00838 14 4XZ 0.00838 15 4YZ 0.00838 16 2 H 1S 0.52626 17 2S 0.34410 18 3PX 0.00399 19 3PY 0.00399 20 3PZ 0.00399 21 3 H 1S 0.52626 22 2S 0.34410 23 3PX 0.00399 24 3PY 0.00399 25 3PZ 0.00399 26 4 H 1S 0.52626 27 2S 0.34410 28 3PX 0.00399 29 3PY 0.00399 30 3PZ 0.00399 31 5 H 1S 0.52626 32 2S 0.34410 33 3PX 0.00399 34 3PY 0.00399 35 3PZ 0.00399 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898460 0.393065 0.393065 0.393065 0.393065 2 H 0.393065 0.572851 -0.027865 -0.027865 -0.027865 3 H 0.393065 -0.027865 0.572851 -0.027865 -0.027865 4 H 0.393065 -0.027865 -0.027865 0.572851 -0.027865 5 H 0.393065 -0.027865 -0.027865 -0.027865 0.572851 Mulliken charges: 1 1 C -0.470719 2 H 0.117680 3 H 0.117680 4 H 0.117680 5 H 0.117680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.3884 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= -8.2433 YY= -8.2433 ZZ= -8.2433 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= 0.6556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8241 YYYY= -15.8241 ZZZZ= -15.8241 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8217 XXZZ= -4.8217 YYZZ= -4.8217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.342307506338D+01 E-N=-1.199085707408D+02 KE= 4.008352665567D+01 Symmetry A KE= 3.431313590044D+01 Symmetry B1 KE= 1.923463585077D+00 Symmetry B2 KE= 1.923463585077D+00 Symmetry B3 KE= 1.923463585077D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.166666 15.881208 2 (A1)--O -0.690706 1.275360 3 (T2)--O -0.388472 0.961732 4 (T2)--O -0.388472 0.961732 5 (T2)--O -0.388472 0.961732 6 (A1)--V 0.118474 0.970041 7 (T2)--V 0.177073 0.843779 8 (T2)--V 0.177073 0.843779 9 (T2)--V 0.177073 0.843779 10 (T2)--V 0.528907 1.563001 11 (T2)--V 0.528907 1.563001 12 (T2)--V 0.528907 1.563001 13 (T2)--V 0.874930 2.435571 14 (T2)--V 0.874930 2.435571 15 (T2)--V 0.874930 2.435571 16 (A1)--V 0.923663 2.690189 17 (A1)--V 1.100614 1.879965 18 (E)--V 1.363289 2.346047 19 (E)--V 1.363289 2.346047 20 (T1)--V 2.048514 2.835053 21 (T1)--V 2.048514 2.835053 22 (T1)--V 2.048514 2.835053 23 (T2)--V 2.053110 3.142074 24 (T2)--V 2.053110 3.142074 25 (T2)--V 2.053110 3.142074 26 (T2)--V 2.631274 3.518580 27 (T2)--V 2.631274 3.518580 28 (T2)--V 2.631274 3.518580 29 (E)--V 2.913518 3.898221 30 (E)--V 2.913518 3.898221 31 (A1)--V 3.118413 4.754517 32 (T2)--V 3.422311 5.077513 33 (T2)--V 3.422311 5.077513 34 (T2)--V 3.422311 5.077513 35 (A1)--V 4.422778 9.865535 Total kinetic energy from orbitals= 4.008352665567D+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: ch4optimisation 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 -10.04456 2 C 1 S Val( 2S) 1.17903 -0.27432 3 C 1 S Ryd( 3S) 0.00000 1.11087 4 C 1 S Ryd( 4S) 0.00000 4.30524 5 C 1 px Val( 2p) 1.24970 -0.07551 6 C 1 px Ryd( 3p) 0.00000 0.56236 7 C 1 py Val( 2p) 1.24970 -0.07551 8 C 1 py Ryd( 3p) 0.00000 0.56236 9 C 1 pz Val( 2p) 1.24970 -0.07551 10 C 1 pz Ryd( 3p) 0.00000 0.56236 11 C 1 dxy Ryd( 3d) 0.00079 2.54713 12 C 1 dxz Ryd( 3d) 0.00079 2.54713 13 C 1 dyz Ryd( 3d) 0.00079 2.54713 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00408 15 C 1 dz2 Ryd( 3d) 0.00000 2.00408 16 H 2 S Val( 1S) 0.76664 0.09118 17 H 2 S Ryd( 2S) 0.00035 0.63967 18 H 2 px Ryd( 2p) 0.00016 2.52437 19 H 2 py Ryd( 2p) 0.00016 2.52437 20 H 2 pz Ryd( 2p) 0.00016 2.52437 21 H 3 S Val( 1S) 0.76664 0.09118 22 H 3 S Ryd( 2S) 0.00035 0.63967 23 H 3 px Ryd( 2p) 0.00016 2.52437 24 H 3 py Ryd( 2p) 0.00016 2.52437 25 H 3 pz Ryd( 2p) 0.00016 2.52437 26 H 4 S Val( 1S) 0.76664 0.09118 27 H 4 S Ryd( 2S) 0.00035 0.63967 28 H 4 px Ryd( 2p) 0.00016 2.52437 29 H 4 py Ryd( 2p) 0.00016 2.52437 30 H 4 pz Ryd( 2p) 0.00016 2.52437 31 H 5 S Val( 1S) 0.76664 0.09118 32 H 5 S Ryd( 2S) 0.00035 0.63967 33 H 5 px Ryd( 2p) 0.00016 2.52437 34 H 5 py Ryd( 2p) 0.00016 2.52437 35 H 5 pz Ryd( 2p) 0.00016 2.52437 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93011 1.99962 4.92812 0.00237 6.93011 H 2 0.23253 0.00000 0.76664 0.00084 0.76747 H 3 0.23253 0.00000 0.76664 0.00084 0.76747 H 4 0.23253 0.00000 0.76664 0.00084 0.76747 H 5 0.23253 0.00000 0.76664 0.00084 0.76747 ======================================================================= * Total * 0.00000 1.99962 7.99467 0.00571 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9809% of 2) Valence 7.99467 ( 99.9334% of 8) Natural Minimal Basis 9.99429 ( 99.9429% of 10) Natural Rydberg Basis 0.00571 ( 0.0571% 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 9.99598 0.00402 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99636 ( 99.954% of 8) ================== ============================ Total Lewis 9.99598 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00199 ( 0.020% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00402 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) 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%) 0.6193* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0119 -0.0119 -0.0119 2. (1.99909) 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%) 0.6193* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0119 0.0119 -0.0119 3. (1.99909) 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%) 0.6193* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0119 -0.0119 0.0119 4. (1.99909) 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%) 0.6193* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0119 0.0119 0.0119 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 -0.0416 -0.0416 -0.0416 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 0.0416 0.0416 -0.0416 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 0.0416 -0.0416 0.0416 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 -0.0416 0.0416 0.0416 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. (0.00050) BD*( 1) C 1 - H 2 ( 38.35%) 0.6193* 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 0.0119 0.0119 0.0119 33. (0.00050) BD*( 1) C 1 - H 3 ( 38.35%) 0.6193* 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 -0.0119 -0.0119 0.0119 34. (0.00050) BD*( 1) C 1 - H 4 ( 38.35%) 0.6193* 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 -0.0119 0.0119 -0.0119 35. (0.00050) BD*( 1) C 1 - H 5 ( 38.35%) 0.6193* 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 0.0119 -0.0119 -0.0119 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 1.99909 -0.49344 2. BD ( 1) C 1 - H 3 1.99909 -0.49344 3. BD ( 1) C 1 - H 4 1.99909 -0.49344 4. BD ( 1) C 1 - H 5 1.99909 -0.49344 5. CR ( 1) C 1 1.99962 -10.04428 6. RY*( 1) C 1 0.00000 1.11087 7. RY*( 2) C 1 0.00000 4.30524 8. RY*( 3) C 1 0.00000 0.56236 9. RY*( 4) C 1 0.00000 0.56236 10. RY*( 5) C 1 0.00000 0.56236 11. RY*( 6) C 1 0.00000 2.54121 12. RY*( 7) C 1 0.00000 2.54121 13. RY*( 8) C 1 0.00000 2.54121 14. RY*( 9) C 1 0.00000 2.00408 15. RY*( 10) C 1 0.00000 2.00408 16. RY*( 1) H 2 0.00035 0.66828 17. RY*( 2) H 2 0.00008 2.27620 18. RY*( 3) H 2 0.00008 2.27620 19. RY*( 4) H 2 0.00000 2.98832 20. RY*( 1) H 3 0.00035 0.66828 21. RY*( 2) H 3 0.00008 2.27620 22. RY*( 3) H 3 0.00008 2.27620 23. RY*( 4) H 3 0.00000 2.98832 24. RY*( 1) H 4 0.00035 0.66828 25. RY*( 2) H 4 0.00008 2.27620 26. RY*( 3) H 4 0.00008 2.27620 27. RY*( 4) H 4 0.00000 2.98832 28. RY*( 1) H 5 0.00035 0.66828 29. RY*( 2) H 5 0.00008 2.27620 30. RY*( 3) H 5 0.00008 2.27620 31. RY*( 4) H 5 0.00000 2.98832 32. BD*( 1) C 1 - H 2 0.00050 0.46756 33. BD*( 1) C 1 - H 3 0.00050 0.46756 34. BD*( 1) C 1 - H 4 0.00050 0.46756 35. BD*( 1) C 1 - H 5 0.00050 0.46756 ------------------------------- Total Lewis 9.99598 ( 99.9598%) Valence non-Lewis 0.00199 ( 0.0199%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- 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 0.000588543 3 1 0.000000000 -0.000554883 -0.000196181 4 1 -0.000480543 0.000277442 -0.000196181 5 1 0.000480543 0.000277442 -0.000196181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588543 RMS 0.000303922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588543 RMS 0.000314589 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34697 R2 0.00000 0.34697 R3 0.00000 0.00000 0.34697 R4 0.00000 0.00000 0.00000 0.34697 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 0.16000 0.16000 Eigenvalues --- 0.34697 0.34697 0.34697 0.34697 RFO step: Lambda=-3.99318639D-06 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06169 0.00059 0.00000 0.00170 0.00170 2.06339 R2 2.06169 0.00059 0.00000 0.00170 0.00170 2.06339 R3 2.06169 0.00059 0.00000 0.00170 0.00170 2.06339 R4 2.06169 0.00059 0.00000 0.00170 0.00170 2.06339 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 0.000589 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-1.996593D-06 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 1.091898 3 1 0 0.000000 -1.029451 -0.363966 4 1 0 -0.891531 0.514725 -0.363966 5 1 0 0.891531 0.514725 -0.363966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091898 0.000000 3 H 1.091898 1.783061 0.000000 4 H 1.091898 1.783061 1.783061 0.000000 5 H 1.091898 1.783061 1.783061 1.783061 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 0.630407 0.630407 0.630407 3 1 0 -0.630407 -0.630407 0.630407 4 1 0 -0.630407 0.630407 -0.630407 5 1 0 0.630407 -0.630407 -0.630407 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7246403 157.7246403 157.7246403 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 13.4120406819 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: "H:\1styearlab\JADAVIES_CH4_OPT_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) = -40.5240140578 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -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 -0.000013613 3 1 0.000000000 0.000012834 0.000004538 4 1 0.000011115 -0.000006417 0.000004538 5 1 -0.000011115 -0.000006417 0.000004538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013613 RMS 0.000007030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013613 RMS 0.000007276 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.95D-06 DEPred=-2.00D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-03 DXNew= 5.0454D-01 1.0177D-02 Trust test= 9.76D-01 RLast= 3.39D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34898 R2 0.00201 0.34898 R3 0.00201 0.00201 0.34898 R4 0.00201 0.00201 0.00201 0.34898 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 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.34697 0.34697 0.34697 0.35500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97739 0.02261 Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00001 -0.00004 0.00000 -0.00004 2.06335 R2 2.06339 -0.00001 -0.00004 0.00000 -0.00004 2.06335 R3 2.06339 -0.00001 -0.00004 0.00000 -0.00004 2.06335 R4 2.06339 -0.00001 -0.00004 0.00000 -0.00004 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 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.043948D-09 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 1.091898 3 1 0 0.000000 -1.029451 -0.363966 4 1 0 -0.891531 0.514725 -0.363966 5 1 0 0.891531 0.514725 -0.363966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091898 0.000000 3 H 1.091898 1.783061 0.000000 4 H 1.091898 1.783061 1.783061 0.000000 5 H 1.091898 1.783061 1.783061 1.783061 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 0.630407 0.630407 0.630407 3 1 0 -0.630407 -0.630407 0.630407 4 1 0 -0.630407 0.630407 -0.630407 5 1 0 0.630407 -0.630407 -0.630407 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7246403 157.7246403 157.7246403 ********************************************************************** 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 0.17679 0.17679 0.17679 0.52913 Alpha virt. eigenvalues -- 0.52913 0.52913 0.87442 0.87442 0.87442 Alpha virt. eigenvalues -- 0.92248 1.10033 1.36341 1.36341 2.04817 Alpha virt. eigenvalues -- 2.04817 2.04817 2.05184 2.05184 2.05184 Alpha virt. eigenvalues -- 2.62997 2.62997 2.62997 2.91144 2.91144 Alpha virt. eigenvalues -- 3.11554 3.42054 3.42054 3.42054 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 0.44277 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44277 5 2PZ 0.00000 0.00000 0.00000 0.44277 0.00000 6 3S -0.01455 0.34425 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20022 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20022 9 3PZ 0.00000 0.00000 0.00000 0.20022 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 0.00000 0.02285 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02285 15 4YZ 0.00000 0.00000 0.02285 0.00000 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 0.00325 -0.00523 -0.00523 19 3PY 0.00010 -0.00758 -0.00523 -0.00523 0.00325 20 3PZ 0.00010 -0.00758 -0.00523 0.00325 -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 0.00325 0.00523 -0.00523 24 3PY -0.00010 0.00758 -0.00523 0.00523 0.00325 25 3PZ 0.00010 -0.00758 0.00523 0.00325 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 0.00325 -0.00523 0.00523 29 3PY 0.00010 -0.00758 0.00523 0.00523 0.00325 30 3PZ -0.00010 0.00758 -0.00523 0.00325 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 0.00325 0.00523 0.00523 34 3PY -0.00010 0.00758 0.00523 -0.00523 0.00325 35 3PZ -0.00010 0.00758 0.00523 0.00325 -0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11826 0.17679 0.17679 0.17679 0.52913 1 1 C 1S -0.16321 0.00000 0.00000 0.00000 0.00000 2 2S 0.19762 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38119 -0.74580 4 2PY 0.00000 0.38119 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.38119 0.00000 0.00000 6 3S 2.60873 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34490 1.45075 8 3PY 0.00000 1.34490 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.34490 0.00000 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 0.00000 0.00000 -0.02014 0.00000 0.00000 14 4XZ 0.00000 -0.02014 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02014 -0.07582 16 2 H 1S -0.01778 -0.07279 -0.07279 -0.07279 -0.28551 17 2S -0.99083 -1.07470 -1.07470 -1.07470 -0.14319 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.02775 19 3PY -0.00300 0.00648 -0.00505 -0.00505 0.00765 20 3PZ -0.00300 -0.00505 0.00648 -0.00505 0.00765 21 3 H 1S -0.01778 0.07279 -0.07279 0.07279 0.28551 22 2S -0.99083 1.07470 -1.07470 1.07470 0.14319 23 3PX 0.00300 -0.00505 0.00505 0.00648 0.02775 24 3PY 0.00300 0.00648 0.00505 -0.00505 0.00765 25 3PZ -0.00300 0.00505 0.00648 0.00505 -0.00765 26 4 H 1S -0.01778 -0.07279 0.07279 0.07279 0.28551 27 2S -0.99083 -1.07470 1.07470 1.07470 0.14319 28 3PX 0.00300 0.00505 -0.00505 0.00648 0.02775 29 3PY -0.00300 0.00648 0.00505 0.00505 -0.00765 30 3PZ 0.00300 0.00505 0.00648 -0.00505 0.00765 31 5 H 1S -0.01778 0.07279 0.07279 -0.07279 -0.28551 32 2S -0.99083 1.07470 1.07470 -1.07470 -0.14319 33 3PX -0.00300 0.00505 0.00505 0.00648 0.02775 34 3PY 0.00300 0.00648 -0.00505 0.00505 -0.00765 35 3PZ 0.00300 -0.00505 0.00648 0.00505 -0.00765 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52913 0.52913 0.87442 0.87442 0.87442 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 -0.76721 4 2PY -0.74580 0.00000 0.00000 -0.76721 0.00000 5 2PZ 0.00000 -0.74580 -0.76721 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 1.31266 8 3PY 1.45075 0.00000 0.00000 1.31266 0.00000 9 3PZ 0.00000 1.45075 1.31266 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 -0.07582 0.24696 0.00000 0.00000 14 4XZ -0.07582 0.00000 0.00000 0.24696 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.24696 16 2 H 1S -0.28551 -0.28551 0.49010 0.49010 0.49010 17 2S -0.14319 -0.14319 -1.04297 -1.04297 -1.04297 18 3PX 0.00765 0.00765 0.05279 0.05279 0.00185 19 3PY 0.02775 0.00765 0.05279 0.00185 0.05279 20 3PZ 0.00765 0.02775 0.00185 0.05279 0.05279 21 3 H 1S 0.28551 -0.28551 0.49010 -0.49010 -0.49010 22 2S 0.14319 -0.14319 -1.04297 1.04297 1.04297 23 3PX 0.00765 -0.00765 -0.05279 0.05279 0.00185 24 3PY 0.02775 -0.00765 -0.05279 0.00185 0.05279 25 3PZ -0.00765 0.02775 0.00185 -0.05279 -0.05279 26 4 H 1S -0.28551 0.28551 -0.49010 0.49010 -0.49010 27 2S -0.14319 0.14319 1.04297 -1.04297 1.04297 28 3PX -0.00765 0.00765 0.05279 -0.05279 0.00185 29 3PY 0.02775 -0.00765 -0.05279 0.00185 -0.05279 30 3PZ -0.00765 0.02775 0.00185 -0.05279 0.05279 31 5 H 1S 0.28551 0.28551 -0.49010 -0.49010 0.49010 32 2S 0.14319 0.14319 1.04297 1.04297 -1.04297 33 3PX -0.00765 -0.00765 -0.05279 -0.05279 0.00185 34 3PY 0.02775 0.00765 0.05279 0.00185 -0.05279 35 3PZ 0.00765 0.02775 0.00185 0.05279 -0.05279 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V Eigenvalues -- 0.92248 1.10033 1.36341 1.36341 2.04817 1 1 C 1S 0.09704 -0.10307 0.00000 0.00000 0.00000 2 2S -0.86818 -2.03100 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.36391 5.43643 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.03223 -0.10462 -0.13440 0.65456 0.00000 11 4YY 0.03223 -0.10462 -0.49966 -0.44367 0.00000 12 4ZZ 0.03223 -0.10462 0.63407 -0.21088 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 0.60946 -0.31714 0.00000 0.00000 0.00000 17 2S -0.60272 -1.02392 0.00000 0.00000 0.00000 18 3PX 0.04669 0.00741 -0.04037 0.19663 0.35607 19 3PY 0.04669 0.00741 -0.15010 -0.13328 0.00000 20 3PZ 0.04669 0.00741 0.19048 -0.06335 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0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21174 27 2S 0.16673 0.14102 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 0.21174 32 2S 0.16673 0.14102 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 0.23744 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 0.21174 17 2S 0.10976 0.14102 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 0.21174 22 2S 0.10976 0.14102 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 0.21174 27 2S 0.10976 0.14102 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 0.21174 32 2S 0.10976 0.14102 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 0.70941 4 2PY 0.70941 5 2PZ 0.70941 6 3S 0.64700 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 0.34451 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52595 22 2S 0.34451 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52595 27 2S 0.34451 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52595 32 2S 0.34451 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898904 0.392889 0.392889 0.392889 0.392889 2 H 0.392889 0.573018 -0.027841 -0.027841 -0.027841 3 H 0.392889 -0.027841 0.573018 -0.027841 -0.027841 4 H 0.392889 -0.027841 -0.027841 0.573018 -0.027841 5 H 0.392889 -0.027841 -0.027841 -0.027841 0.573018 Mulliken charges: 1 1 C -0.470460 2 H 0.117615 3 H 0.117615 4 H 0.117615 5 H 0.117615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4217 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= -15.8457 YYYY= -15.8457 ZZZZ= -15.8457 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8274 XXZZ= -4.8274 YYZZ= -4.8274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341204068186D+01 E-N=-1.198832485576D+02 KE= 4.007884755557D+01 Symmetry A KE= 3.431225448754D+01 Symmetry B1 KE= 1.922197689344D+00 Symmetry B2 KE= 1.922197689344D+00 Symmetry B3 KE= 1.922197689344D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167042 15.881309 2 (A1)--O -0.690429 1.274819 3 (T2)--O -0.388322 0.961099 4 (T2)--O -0.388322 0.961099 5 (T2)--O -0.388322 0.961099 6 (A1)--V 0.118256 0.970860 7 (T2)--V 0.176793 0.844363 8 (T2)--V 0.176793 0.844363 9 (T2)--V 0.176793 0.844363 10 (T2)--V 0.529130 1.563906 11 (T2)--V 0.529130 1.563906 12 (T2)--V 0.529130 1.563906 13 (T2)--V 0.874416 2.434537 14 (T2)--V 0.874416 2.434537 15 (T2)--V 0.874416 2.434537 16 (A1)--V 0.922477 2.687598 17 (A1)--V 1.100329 1.880043 18 (E)--V 1.363411 2.345930 19 (E)--V 1.363411 2.345930 20 (T1)--V 2.048175 2.834451 21 (T1)--V 2.048175 2.834451 22 (T1)--V 2.048175 2.834451 23 (T2)--V 2.051843 3.140698 24 (T2)--V 2.051843 3.140698 25 (T2)--V 2.051843 3.140698 26 (T2)--V 2.629967 3.516555 27 (T2)--V 2.629967 3.516555 28 (T2)--V 2.629967 3.516555 29 (E)--V 2.911441 3.895907 30 (E)--V 2.911441 3.895907 31 (A1)--V 3.115540 4.750610 32 (T2)--V 3.420537 5.072625 33 (T2)--V 3.420537 5.072625 34 (T2)--V 3.420537 5.072625 35 (A1)--V 4.422557 9.864865 Total kinetic energy from orbitals= 4.007884755557D+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: ch4optimisation 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 -10.04518 2 C 1 S Val( 2S) 1.17969 -0.27510 3 C 1 S Ryd( 3S) 0.00000 1.11102 4 C 1 S Ryd( 4S) 0.00000 4.30438 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 2.54564 12 C 1 dxz Ryd( 3d) 0.00079 2.54564 13 C 1 dyz Ryd( 3d) 0.00079 2.54564 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00291 15 C 1 dz2 Ryd( 3d) 0.00000 2.00291 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 2.52326 19 H 2 py Ryd( 2p) 0.00016 2.52326 20 H 2 pz Ryd( 2p) 0.00016 2.52326 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 2.52326 24 H 3 py Ryd( 2p) 0.00016 2.52326 25 H 3 pz Ryd( 2p) 0.00016 2.52326 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 2.52326 29 H 4 py Ryd( 2p) 0.00016 2.52326 30 H 4 pz Ryd( 2p) 0.00016 2.52326 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 2.52326 34 H 5 py Ryd( 2p) 0.00016 2.52326 35 H 5 pz Ryd( 2p) 0.00016 2.52326 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93045 1.99962 4.92847 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 4.30438 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 2.53973 12. RY*( 7) C 1 0.00000 2.53973 13. RY*( 8) C 1 0.00000 2.53973 14. RY*( 9) C 1 0.00000 2.00291 15. RY*( 10) C 1 0.00000 2.00291 16. RY*( 1) H 2 0.00035 0.66840 17. RY*( 2) H 2 0.00008 2.27553 18. RY*( 3) H 2 0.00008 2.27553 19. RY*( 4) H 2 0.00000 2.98649 20. RY*( 1) H 3 0.00035 0.66840 21. RY*( 2) H 3 0.00008 2.27553 22. RY*( 3) H 3 0.00008 2.27553 23. RY*( 4) H 3 0.00000 2.98649 24. RY*( 1) H 4 0.00035 0.66840 25. RY*( 2) H 4 0.00008 2.27553 26. RY*( 3) H 4 0.00008 2.27553 27. RY*( 4) H 4 0.00000 2.98649 28. RY*( 1) H 5 0.00035 0.66840 29. RY*( 2) H 5 0.00008 2.27553 30. RY*( 3) H 5 0.00008 2.27553 31. RY*( 4) H 5 0.00000 2.98649 32. BD*( 1) C 1 - H 2 0.00049 0.46624 33. BD*( 1) C 1 - H 3 0.00049 0.46624 34. BD*( 1) C 1 - H 4 0.00049 0.46624 35. BD*( 1) C 1 - H 5 0.00049 0.46624 ------------------------------- 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-101|FOpt|RB3LYP|6-31G(d,p)|C1H4|JED15|25-Fe b-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||ch4optimisation||0,1|C,0.,0.,0.|H,0.00000000 07,0.,1.0918975397|H,0.,-1.0294508729,-0.3639658466|H,-0.8915306082,0. 5147254363,-0.363965846|H,0.8915306076,0.5147254366,-0.3639658471||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=-40.5240141|RMSD=4.026e-009|RMSF=7 .030e-006|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C 3(H1)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 14:45:34 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: "H:\1styearlab\JADAVIES_CH4_OPT_POP.chk" --------------- ch4optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. H,0,0.0000000007,0.,1.0918975397 H,0,0.,-1.0294508729,-0.3639658466 H,0,-0.8915306082,0.5147254363,-0.363965846 H,0,0.8915306076,0.5147254366,-0.3639658471 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 1.091898 3 1 0 0.000000 -1.029451 -0.363966 4 1 0 -0.891531 0.514725 -0.363966 5 1 0 0.891531 0.514725 -0.363966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091898 0.000000 3 H 1.091898 1.783061 0.000000 4 H 1.091898 1.783061 1.783061 0.000000 5 H 1.091898 1.783061 1.783061 1.783061 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 0.630407 0.630407 0.630407 3 1 0 -0.630407 -0.630407 0.630407 4 1 0 -0.630407 0.630407 -0.630407 5 1 0 0.630407 -0.630407 -0.630407 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7246403 157.7246403 157.7246403 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 13.4120406819 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: "H:\1styearlab\JADAVIES_CH4_OPT_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. SCF Done: E(RB3LYP) = -40.5240140578 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -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 2.20D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.14D-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 0.17679 0.17679 0.17679 0.52913 Alpha virt. eigenvalues -- 0.52913 0.52913 0.87442 0.87442 0.87442 Alpha virt. eigenvalues -- 0.92248 1.10033 1.36341 1.36341 2.04817 Alpha virt. eigenvalues -- 2.04817 2.04817 2.05184 2.05184 2.05184 Alpha virt. eigenvalues -- 2.62997 2.62997 2.62997 2.91144 2.91144 Alpha virt. eigenvalues -- 3.11554 3.42054 3.42054 3.42054 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 0.00000 0.44277 4 2PY 0.00000 0.00000 0.00000 0.44277 0.00000 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 0.00000 0.20022 8 3PY 0.00000 0.00000 0.00000 0.20022 0.00000 9 3PZ 0.00000 0.00000 0.20022 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 0.02285 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02285 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 -0.00523 0.00325 19 3PY 0.00010 -0.00758 -0.00523 0.00325 -0.00523 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 -0.00523 0.00325 24 3PY -0.00010 0.00758 0.00523 0.00325 -0.00523 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 0.00523 0.00325 29 3PY 0.00010 -0.00758 0.00523 0.00325 0.00523 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 0.00523 0.00325 34 3PY -0.00010 0.00758 -0.00523 0.00325 0.00523 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 0.17679 0.17679 0.17679 0.52913 1 1 C 1S -0.16321 0.00000 0.00000 0.00000 0.00000 2 2S 0.19762 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.38119 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.38119 0.00000 -0.74580 5 2PZ 0.00000 0.00000 0.00000 0.38119 0.00000 6 3S 2.60873 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.34490 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.34490 0.00000 1.45075 9 3PZ 0.00000 0.00000 0.00000 1.34490 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 0.00000 0.00000 0.00000 -0.02014 0.00000 14 4XZ 0.00000 0.00000 -0.02014 0.00000 -0.07582 15 4YZ 0.00000 -0.02014 0.00000 0.00000 0.00000 16 2 H 1S -0.01778 -0.07279 -0.07279 -0.07279 -0.28551 17 2S -0.99083 -1.07470 -1.07470 -1.07470 -0.14319 18 3PX -0.00300 0.00648 -0.00505 -0.00505 0.00765 19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.02775 20 3PZ -0.00300 -0.00505 -0.00505 0.00648 0.00765 21 3 H 1S -0.01778 0.07279 0.07279 -0.07279 0.28551 22 2S -0.99083 1.07470 1.07470 -1.07470 0.14319 23 3PX 0.00300 0.00648 -0.00505 0.00505 0.00765 24 3PY 0.00300 -0.00505 0.00648 0.00505 0.02775 25 3PZ -0.00300 0.00505 0.00505 0.00648 -0.00765 26 4 H 1S -0.01778 0.07279 -0.07279 0.07279 -0.28551 27 2S -0.99083 1.07470 -1.07470 1.07470 -0.14319 28 3PX 0.00300 0.00648 0.00505 -0.00505 -0.00765 29 3PY -0.00300 0.00505 0.00648 0.00505 0.02775 30 3PZ 0.00300 -0.00505 0.00505 0.00648 -0.00765 31 5 H 1S -0.01778 -0.07279 0.07279 0.07279 0.28551 32 2S -0.99083 -1.07470 1.07470 1.07470 0.14319 33 3PX -0.00300 0.00648 0.00505 0.00505 -0.00765 34 3PY 0.00300 0.00505 0.00648 -0.00505 0.02775 35 3PZ 0.00300 0.00505 -0.00505 0.00648 0.00765 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52913 0.52913 0.87442 0.87442 0.87442 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 -0.74580 0.00000 -0.76721 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.76721 5 2PZ 0.00000 -0.74580 0.00000 -0.76721 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.45075 0.00000 1.31266 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.31266 9 3PZ 0.00000 1.45075 0.00000 1.31266 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 -0.07582 0.00000 0.24696 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.24696 15 4YZ -0.07582 0.00000 0.24696 0.00000 0.00000 16 2 H 1S -0.28551 -0.28551 0.49010 0.49010 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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 0.21174 22 2S 0.16673 0.14102 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 0.21174 27 2S 0.16673 0.14102 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 0.21174 32 2S 0.16673 0.14102 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 0.23744 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 0.21174 17 2S 0.10976 0.14102 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 0.21174 22 2S 0.10976 0.14102 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 0.21174 27 2S 0.10976 0.14102 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 0.21174 32 2S 0.10976 0.14102 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 0.70941 4 2PY 0.70941 5 2PZ 0.70941 6 3S 0.64700 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 0.34451 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52595 22 2S 0.34451 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52595 27 2S 0.34451 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52595 32 2S 0.34451 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898904 0.392889 0.392889 0.392889 0.392889 2 H 0.392889 0.573018 -0.027841 -0.027841 -0.027841 3 H 0.392889 -0.027841 0.573018 -0.027841 -0.027841 4 H 0.392889 -0.027841 -0.027841 0.573018 -0.027841 5 H 0.392889 -0.027841 -0.027841 -0.027841 0.573018 Mulliken charges: 1 1 C -0.470460 2 H 0.117615 3 H 0.117615 4 H 0.117615 5 H 0.117615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004482 2 H -0.001121 3 H -0.001121 4 H -0.001121 5 H -0.001121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4217 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= -15.8457 YYYY= -15.8457 ZZZZ= -15.8457 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8274 XXZZ= -4.8274 YYZZ= -4.8274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341204068186D+01 E-N=-1.198832485981D+02 KE= 4.007884757582D+01 Symmetry A KE= 3.431225449982D+01 Symmetry B1 KE= 1.922197691999D+00 Symmetry B2 KE= 1.922197691999D+00 Symmetry B3 KE= 1.922197691999D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167042 15.881309 2 (A1)--O -0.690429 1.274819 3 (T2)--O -0.388322 0.961099 4 (T2)--O -0.388322 0.961099 5 (T2)--O -0.388322 0.961099 6 (A1)--V 0.118256 0.970860 7 (T2)--V 0.176793 0.844363 8 (T2)--V 0.176793 0.844363 9 (T2)--V 0.176793 0.844363 10 (T2)--V 0.529130 1.563906 11 (T2)--V 0.529130 1.563906 12 (T2)--V 0.529130 1.563906 13 (T2)--V 0.874416 2.434537 14 (T2)--V 0.874416 2.434537 15 (T2)--V 0.874416 2.434537 16 (A1)--V 0.922477 2.687598 17 (A1)--V 1.100329 1.880043 18 (E)--V 1.363411 2.345930 19 (E)--V 1.363411 2.345930 20 (T1)--V 2.048175 2.834451 21 (T1)--V 2.048175 2.834451 22 (T1)--V 2.048175 2.834451 23 (T2)--V 2.051843 3.140698 24 (T2)--V 2.051843 3.140698 25 (T2)--V 2.051843 3.140698 26 (T2)--V 2.629967 3.516555 27 (T2)--V 2.629967 3.516555 28 (T2)--V 2.629967 3.516555 29 (E)--V 2.911441 3.895907 30 (E)--V 2.911441 3.895907 31 (A1)--V 3.115540 4.750610 32 (T2)--V 3.420537 5.072625 33 (T2)--V 3.420537 5.072625 34 (T2)--V 3.420537 5.072625 35 (A1)--V 4.422557 9.864865 Total kinetic energy from orbitals= 4.007884757582D+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: ch4optimisation 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 -10.04518 2 C 1 S Val( 2S) 1.17969 -0.27510 3 C 1 S Ryd( 3S) 0.00000 1.11102 4 C 1 S Ryd( 4S) 0.00000 4.30438 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 2.54564 12 C 1 dxz Ryd( 3d) 0.00079 2.54564 13 C 1 dyz Ryd( 3d) 0.00079 2.54564 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00291 15 C 1 dz2 Ryd( 3d) 0.00000 2.00291 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 2.52326 19 H 2 py Ryd( 2p) 0.00016 2.52326 20 H 2 pz Ryd( 2p) 0.00016 2.52326 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 2.52326 24 H 3 py Ryd( 2p) 0.00016 2.52326 25 H 3 pz Ryd( 2p) 0.00016 2.52326 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 2.52326 29 H 4 py Ryd( 2p) 0.00016 2.52326 30 H 4 pz Ryd( 2p) 0.00016 2.52326 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 2.52326 34 H 5 py Ryd( 2p) 0.00016 2.52326 35 H 5 pz Ryd( 2p) 0.00016 2.52326 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93045 1.99962 4.92847 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 4.30438 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 2.53973 12. RY*( 7) C 1 0.00000 2.53973 13. RY*( 8) C 1 0.00000 2.53973 14. RY*( 9) C 1 0.00000 2.00291 15. RY*( 10) C 1 0.00000 2.00291 16. RY*( 1) H 2 0.00035 0.66840 17. RY*( 2) H 2 0.00008 2.27553 18. RY*( 3) H 2 0.00008 2.27553 19. RY*( 4) H 2 0.00000 2.98649 20. RY*( 1) H 3 0.00035 0.66840 21. RY*( 2) H 3 0.00008 2.27553 22. RY*( 3) H 3 0.00008 2.27553 23. RY*( 4) H 3 0.00000 2.98649 24. RY*( 1) H 4 0.00035 0.66840 25. RY*( 2) H 4 0.00008 2.27553 26. RY*( 3) H 4 0.00008 2.27553 27. RY*( 4) H 4 0.00000 2.98649 28. RY*( 1) H 5 0.00035 0.66840 29. RY*( 2) H 5 0.00008 2.27553 30. RY*( 3) H 5 0.00008 2.27553 31. RY*( 4) H 5 0.00000 2.98649 32. BD*( 1) C 1 - H 2 0.00049 0.46624 33. BD*( 1) C 1 - H 3 0.00049 0.46624 34. BD*( 1) C 1 - H 4 0.00049 0.46624 35. BD*( 1) C 1 - H 5 0.00049 0.46624 ------------------------------- 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 --- -0.0014 -0.0009 -0.0006 14.2701 14.2701 14.2701 Low frequencies --- 1356.0520 1356.0520 1356.0520 Diagonal vibrational polarizability: 0.2746020 0.2746020 0.2746020 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 -- 1356.0520 1356.0520 1356.0520 Red. masses -- 1.1789 1.1789 1.1789 Frc consts -- 1.2772 1.2772 1.2772 IR Inten -- 14.1096 14.1096 14.1096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.08 0.00 -0.08 0.10 0.12 0.00 0.00 2 1 0.31 -0.12 -0.05 0.02 0.42 -0.43 -0.38 0.23 0.24 3 1 0.01 -0.42 -0.43 -0.33 0.06 -0.14 -0.37 0.25 -0.21 4 1 -0.04 -0.44 -0.41 0.32 0.06 -0.13 -0.37 -0.22 0.25 5 1 -0.34 -0.14 -0.07 -0.03 0.42 -0.44 -0.36 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.5277 1578.5277 3047.0900 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4796 1.4796 5.5132 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 -0.39 0.29 0.11 -0.10 -0.29 0.39 -0.29 -0.29 -0.29 3 1 0.39 -0.29 0.11 0.10 0.29 0.39 0.29 0.29 -0.29 4 1 0.39 0.29 -0.11 0.10 -0.29 -0.39 0.29 -0.29 0.29 5 1 -0.39 -0.29 -0.11 -0.10 0.29 -0.39 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3163.0103 3163.0103 3163.0103 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4944 6.4944 6.4944 IR Inten -- 25.3222 25.3222 25.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.05 0.00 -0.05 -0.08 0.09 0.00 0.00 2 1 0.08 0.06 0.09 0.40 0.39 0.39 -0.28 -0.30 -0.30 3 1 0.41 0.40 -0.40 -0.08 -0.09 0.06 -0.27 -0.29 0.29 4 1 -0.41 0.39 -0.40 0.07 -0.08 0.05 -0.28 0.30 -0.30 5 1 -0.07 0.06 0.08 -0.41 0.40 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 -- 11.44235 11.44235 11.44235 X 0.93750 0.27395 -0.21459 Y -0.32334 0.91371 -0.24616 Z 0.12864 0.30016 0.94518 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.56958 7.56958 7.56958 Rotational constants (GHZ): 157.72464 157.72464 157.72464 Zero-point vibrational energy 118199.0 (Joules/Mol) 28.25024 (Kcal/Mol) Vibrational temperatures: 1951.05 1951.05 1951.05 2271.15 2271.15 (Kelvin) 4384.08 4550.86 4550.86 4550.86 Zero-point correction= 0.045020 (Hartree/Particle) Thermal correction to Energy= 0.047886 Thermal correction to Enthalpy= 0.048830 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= -40.475184 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 28.271 0.482 0.082 Q Log10(Q) Ln(Q) Total Bot 0.181595D-12 -12.740897 -29.336998 Total V=0 0.926084D+08 7.966650 18.343890 Vib (Bot) 0.197132D-20 -20.705243 -47.675584 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 0.365122D+02 1.562438 3.597647 ***** 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 -0.000013612 3 1 0.000000000 0.000012833 0.000004537 4 1 0.000011114 -0.000006417 0.000004537 5 1 -0.000011114 -0.000006417 0.000004537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013612 RMS 0.000007029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013612 RMS 0.000007276 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 0.34837 R2 0.00192 0.34837 R3 0.00192 0.00192 0.34837 R4 0.00192 0.00192 0.00192 0.34837 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 0.13309 0.13363 Eigenvalues --- 0.34733 0.34734 0.34761 0.35412 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.95D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00001 0.00000 -0.00004 -0.00004 2.06335 R2 2.06339 -0.00001 0.00000 -0.00004 -0.00004 2.06335 R3 2.06339 -0.00001 0.00000 -0.00004 -0.00004 2.06335 R4 2.06339 -0.00001 0.00000 -0.00004 -0.00004 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 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.046456D-09 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-101|Freq|RB3LYP|6-31G(d,p)|C1H4|JED15|25-Fe b-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||ch4optimisation||0,1|C,0.,0.,0.|H,0.0000000007,0.,1.091897 5397|H,0.,-1.0294508729,-0.3639658466|H,-0.8915306082,0.5147254363,-0. 363965846|H,0.8915306076,0.5147254366,-0.3639658471||Version=EM64W-G09 RevD.01|State=1-A1|HF=-40.5240141|RMSD=1.408e-010|RMSF=7.029e-006|Zero Point=0.0450196|Thermal=0.047886|Dipole=0.,0.,0.|DipoleDeriv=0.004482, 0.,0.,0.,0.004482,0.,0.,0.,0.004482,0.0702567,0.,0.,0.,0.0702567,0.,0. ,0.,-0.143875,0.0702567,0.,0.,0.,-0.1200826,-0.0672951,0.,-0.0672951,0 .0464643,-0.0724977,0.0824193,-0.0582793,0.0824193,0.0226719,0.0336475 ,-0.0582793,0.0336475,0.0464643,-0.0724977,-0.0824193,0.0582793,-0.082 4193,0.0226719,0.0336475,0.0582793,0.0336475,0.0464643|Polar=12.680965 ,0.,12.680965,0.,0.,12.680965|PG=TD [O(C1),4C3(H1)]|NImag=0||0.5551708 7,0.,0.55517087,0.,0.,0.55517087,-0.04679519,0.,0.,0.04574697,0.,-0.04 679519,0.,0.,0.04574697,0.,0.,-0.32278778,0.,0.,0.34836917,-0.04679519 ,0.,0.,-0.00177413,0.,0.,0.04574697,0.,-0.29212194,-0.08673610,0.,0.00 247294,0.00098252,0.,0.31474448,0.,-0.08673610,-0.07746103,0.,-0.03209 543,-0.00852713,0.,0.09510498,0.07937166,-0.23079025,0.10622960,-0.075 11567,0.00141117,-0.00183904,0.00085089,0.00141117,-0.00141524,0.00145 023,0.24749511,0.10622960,-0.10812687,0.04336805,-0.00183904,-0.000712 36,-0.00049126,0.02559280,-0.01254775,0.01186328,-0.11647934,0.1129963 5,-0.07511567,0.04336805,-0.07746103,-0.02779546,0.01604772,-0.0085271 3,0.01099902,-0.00467570,0.00330825,0.08236333,-0.04755249,0.07937166, -0.23079025,-0.10622960,0.07511567,0.00141117,0.00183904,-0.00085089,0 .00141117,0.00141524,-0.00145023,-0.01952721,-0.01350402,0.00954878,0. 24749511,-0.10622960,-0.10812687,0.04336805,0.00183904,-0.00071236,-0. 00049126,-0.02559280,-0.01254775,0.01186328,0.01350402,0.00839064,-0.0 0718758,0.11647934,0.11299635,0.07511567,0.04336805,-0.07746103,0.0277 9546,0.01604772,-0.00852713,-0.01099902,-0.00467570,0.00330825,-0.0095 4878,-0.00718758,0.00330825,-0.08236333,-0.04755249,0.07937166||0.,0., 0.,0.,0.,0.00001361,0.,-0.00001283,-0.00000454,-0.00001111,0.00000642, -0.00000454,0.00001111,0.00000642,-0.00000454|||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 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 14:45:44 2016.