Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5040. 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 13-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jc6116\Desktop\1styearlab\jianchen_ch4_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(ful,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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.15 H 0. -1.08423 -0.38333 H -0.93897 0.54212 -0.38333 H 0.93897 0.54212 -0.38333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.15 estimate D2E/DX2 ! ! R2 R(1,3) 1.15 estimate D2E/DX2 ! ! R3 R(1,4) 1.15 estimate D2E/DX2 ! ! R4 R(1,5) 1.15 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 1.150000 3 1 0 0.000000 -1.084230 -0.383333 4 1 0 -0.938971 0.542115 -0.383333 5 1 0 0.938971 0.542115 -0.383333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.150000 0.000000 3 H 1.150000 1.877942 0.000000 4 H 1.150000 1.877942 1.877942 0.000000 5 H 1.150000 1.877942 1.877942 1.877942 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 0.663953 0.663953 0.663953 3 1 0 -0.663953 -0.663953 0.663953 4 1 0 -0.663953 0.663953 -0.663953 5 1 0 0.663953 -0.663953 -0.663953 --------------------------------------------------------------------- Rotational constants (GHZ): 142.1895372 142.1895372 142.1895372 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.7344123789 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= 2.76D-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=1086809. 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) = -40.5163257830 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0180 ********************************************************************** 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) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19075 -0.67321 -0.37883 -0.37883 -0.37883 Alpha virt. eigenvalues -- 0.10273 0.15856 0.15856 0.15856 0.54345 Alpha virt. eigenvalues -- 0.54345 0.54345 0.84386 0.84386 0.84386 Alpha virt. eigenvalues -- 0.85344 1.08121 1.37443 1.37443 1.97084 Alpha virt. eigenvalues -- 1.97084 1.97084 2.03118 2.03118 2.03118 Alpha virt. eigenvalues -- 2.54962 2.54962 2.54962 2.78275 2.78275 Alpha virt. eigenvalues -- 2.94492 3.31650 3.31650 3.31650 4.40063 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.19075 -0.67321 -0.37883 -0.37883 -0.37883 1 1 C 1S 0.99296 -0.19736 0.00000 0.00000 0.00000 2 2S 0.04843 0.38944 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.43408 0.00000 4 2PY 0.00000 0.00000 0.43408 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43408 6 3S -0.01321 0.36229 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20523 0.00000 8 3PY 0.00000 0.00000 0.20523 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20523 10 4XX -0.00888 -0.00869 0.00000 0.00000 0.00000 11 4YY -0.00888 -0.00869 0.00000 0.00000 0.00000 12 4ZZ -0.00888 -0.00869 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02207 14 4XZ 0.00000 0.00000 0.02207 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02207 0.00000 16 2 H 1S -0.00021 0.13131 0.16839 0.16839 0.16839 17 2S 0.00224 0.04839 0.15741 0.15741 0.15741 18 3PX 0.00013 -0.00708 -0.00524 0.00253 -0.00524 19 3PY 0.00013 -0.00708 0.00253 -0.00524 -0.00524 20 3PZ 0.00013 -0.00708 -0.00524 -0.00524 0.00253 21 3 H 1S -0.00021 0.13131 -0.16839 -0.16839 0.16839 22 2S 0.00224 0.04839 -0.15741 -0.15741 0.15741 23 3PX -0.00013 0.00708 -0.00524 0.00253 0.00524 24 3PY -0.00013 0.00708 0.00253 -0.00524 0.00524 25 3PZ 0.00013 -0.00708 0.00524 0.00524 0.00253 26 4 H 1S -0.00021 0.13131 0.16839 -0.16839 -0.16839 27 2S 0.00224 0.04839 0.15741 -0.15741 -0.15741 28 3PX -0.00013 0.00708 0.00524 0.00253 -0.00524 29 3PY 0.00013 -0.00708 0.00253 0.00524 0.00524 30 3PZ -0.00013 0.00708 0.00524 -0.00524 0.00253 31 5 H 1S -0.00021 0.13131 -0.16839 0.16839 -0.16839 32 2S 0.00224 0.04839 -0.15741 0.15741 -0.15741 33 3PX 0.00013 -0.00708 0.00524 0.00253 0.00524 34 3PY -0.00013 0.00708 0.00253 0.00524 -0.00524 35 3PZ -0.00013 0.00708 -0.00524 0.00524 0.00253 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.10273 0.15856 0.15856 0.15856 0.54345 1 1 C 1S -0.16661 0.00000 0.00000 0.00000 0.00000 2 2S 0.22136 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.40152 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40152 0.00000 5 2PZ 0.00000 0.00000 0.40152 0.00000 -0.79192 6 3S 2.31598 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.23629 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.23629 0.00000 9 3PZ 0.00000 0.00000 1.23629 0.00000 1.44656 10 4XX -0.01695 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01695 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01695 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02021 0.00000 -0.08078 14 4XZ 0.00000 0.00000 0.00000 -0.02021 0.00000 15 4YZ 0.00000 -0.02021 0.00000 0.00000 0.00000 16 2 H 1S -0.03614 -0.08023 -0.08023 -0.08023 -0.27349 17 2S -0.90931 -0.96426 -0.96426 -0.96426 -0.14243 18 3PX -0.00334 0.00651 -0.00544 -0.00544 0.01033 19 3PY -0.00334 -0.00544 -0.00544 0.00651 0.01033 20 3PZ -0.00334 -0.00544 0.00651 -0.00544 0.03521 21 3 H 1S -0.03614 0.08023 -0.08023 0.08023 -0.27349 22 2S -0.90931 0.96426 -0.96426 0.96426 -0.14243 23 3PX 0.00334 0.00651 0.00544 -0.00544 -0.01033 24 3PY 0.00334 -0.00544 0.00544 0.00651 -0.01033 25 3PZ -0.00334 0.00544 0.00651 0.00544 0.03521 26 4 H 1S -0.03614 0.08023 0.08023 -0.08023 0.27349 27 2S -0.90931 0.96426 0.96426 -0.96426 0.14243 28 3PX 0.00334 0.00651 -0.00544 0.00544 0.01033 29 3PY -0.00334 0.00544 0.00544 0.00651 -0.01033 30 3PZ 0.00334 -0.00544 0.00651 0.00544 0.03521 31 5 H 1S -0.03614 -0.08023 0.08023 0.08023 0.27349 32 2S -0.90931 -0.96426 0.96426 0.96426 0.14243 33 3PX -0.00334 0.00651 0.00544 0.00544 -0.01033 34 3PY 0.00334 0.00544 -0.00544 0.00651 0.01033 35 3PZ 0.00334 0.00544 0.00651 -0.00544 0.03521 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.54345 0.54345 0.84386 0.84386 0.84386 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 -0.79192 0.00000 -0.73074 0.00000 0.00000 4 2PY 0.00000 -0.79192 0.00000 -0.73074 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.73074 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.44656 0.00000 1.21466 0.00000 0.00000 8 3PY 0.00000 1.44656 0.00000 1.21466 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.21466 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 0.00000 0.00000 0.22101 14 4XZ 0.00000 -0.08078 0.00000 0.22101 0.00000 15 4YZ -0.08078 0.00000 0.22101 0.00000 0.00000 16 2 H 1S -0.27349 -0.27349 0.51074 0.51074 0.51074 17 2S -0.14243 -0.14243 -0.99661 -0.99661 -0.99661 18 3PX 0.03521 0.01033 -0.00390 0.04019 0.04019 19 3PY 0.01033 0.03521 0.04019 -0.00390 0.04019 20 3PZ 0.01033 0.01033 0.04019 0.04019 -0.00390 21 3 H 1S 0.27349 0.27349 -0.51074 -0.51074 0.51074 22 2S 0.14243 0.14243 0.99661 0.99661 -0.99661 23 3PX 0.03521 0.01033 -0.00390 0.04019 -0.04019 24 3PY 0.01033 0.03521 0.04019 -0.00390 -0.04019 25 3PZ -0.01033 -0.01033 -0.04019 -0.04019 -0.00390 26 4 H 1S 0.27349 -0.27349 -0.51074 0.51074 -0.51074 27 2S 0.14243 -0.14243 0.99661 -0.99661 0.99661 28 3PX 0.03521 -0.01033 -0.00390 -0.04019 0.04019 29 3PY -0.01033 0.03521 -0.04019 -0.00390 -0.04019 30 3PZ 0.01033 -0.01033 0.04019 -0.04019 -0.00390 31 5 H 1S -0.27349 0.27349 0.51074 -0.51074 -0.51074 32 2S -0.14243 0.14243 -0.99661 0.99661 0.99661 33 3PX 0.03521 -0.01033 -0.00390 -0.04019 -0.04019 34 3PY -0.01033 0.03521 -0.04019 -0.00390 0.04019 35 3PZ -0.01033 0.01033 -0.04019 0.04019 -0.00390 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.85344 1.08121 1.37443 1.37443 1.97084 1 1 C 1S 0.08801 -0.09283 0.00000 0.00000 0.00000 2 2S -0.79933 -2.01754 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 -0.16955 6 3S 1.35182 4.94900 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 0.52499 10 4XX 0.02799 -0.11091 -0.14693 0.67465 0.00000 11 4YY 0.02799 -0.11091 0.65773 -0.21008 0.00000 12 4ZZ 0.02799 -0.11091 -0.51080 -0.46457 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.68678 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 0.60670 -0.29599 0.00000 0.00000 -0.33375 17 2S -0.62284 -0.90536 0.00000 0.00000 0.06201 18 3PX 0.03769 0.01131 -0.04321 0.19840 -0.04947 19 3PY 0.03769 0.01131 0.19342 -0.06178 -0.04947 20 3PZ 0.03769 0.01131 -0.15021 -0.13662 -0.26740 21 3 H 1S 0.60670 -0.29599 0.00000 0.00000 -0.33375 22 2S -0.62284 -0.90536 0.00000 0.00000 0.06201 23 3PX -0.03769 -0.01131 0.04321 -0.19840 0.04947 24 3PY -0.03769 -0.01131 -0.19342 0.06178 0.04947 25 3PZ 0.03769 0.01131 -0.15021 -0.13662 -0.26740 26 4 H 1S 0.60670 -0.29599 0.00000 0.00000 0.33375 27 2S -0.62284 -0.90536 0.00000 0.00000 -0.06201 28 3PX -0.03769 -0.01131 0.04321 -0.19840 -0.04947 29 3PY 0.03769 0.01131 0.19342 -0.06178 0.04947 30 3PZ -0.03769 -0.01131 0.15021 0.13662 -0.26740 31 5 H 1S 0.60670 -0.29599 0.00000 0.00000 0.33375 32 2S -0.62284 -0.90536 0.00000 0.00000 -0.06201 33 3PX 0.03769 0.01131 -0.04321 0.19840 0.04947 34 3PY -0.03769 -0.01131 -0.19342 0.06178 -0.04947 35 3PZ -0.03769 -0.01131 0.15021 0.13662 -0.26740 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.97084 1.97084 2.03118 2.03118 2.03118 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 -0.16955 0.00000 0.00000 0.00000 4 2PY -0.16955 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.52499 0.00000 0.00000 0.00000 8 3PY 0.52499 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 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 0.00000 0.00000 0.00000 14 4XZ 0.68678 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.68678 0.00000 0.00000 0.00000 16 2 H 1S -0.33375 -0.33375 0.00000 0.00000 0.00000 17 2S 0.06201 0.06201 0.00000 0.00000 0.00000 18 3PX -0.04947 -0.26740 0.00000 0.35494 0.35494 19 3PY -0.26740 -0.04947 0.35494 -0.35494 0.00000 20 3PZ -0.04947 -0.04947 -0.35494 0.00000 -0.35494 21 3 H 1S 0.33375 0.33375 0.00000 0.00000 0.00000 22 2S -0.06201 -0.06201 0.00000 0.00000 0.00000 23 3PX -0.04947 -0.26740 0.00000 -0.35494 0.35494 24 3PY -0.26740 -0.04947 0.35494 0.35494 0.00000 25 3PZ 0.04947 0.04947 0.35494 0.00000 0.35494 26 4 H 1S -0.33375 0.33375 0.00000 0.00000 0.00000 27 2S 0.06201 -0.06201 0.00000 0.00000 0.00000 28 3PX 0.04947 -0.26740 0.00000 0.35494 -0.35494 29 3PY -0.26740 0.04947 -0.35494 0.35494 0.00000 30 3PZ 0.04947 -0.04947 -0.35494 0.00000 0.35494 31 5 H 1S 0.33375 -0.33375 0.00000 0.00000 0.00000 32 2S -0.06201 0.06201 0.00000 0.00000 0.00000 33 3PX 0.04947 -0.26740 0.00000 -0.35494 -0.35494 34 3PY -0.26740 0.04947 -0.35494 -0.35494 0.00000 35 3PZ -0.04947 0.04947 0.35494 0.00000 -0.35494 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.54962 2.54962 2.54962 2.78275 2.78275 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 0.09966 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.09966 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.09966 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.68116 0.00000 0.00000 0.00000 0.00000 8 3PY 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-0.00031 23 3PX 0.00050 0.00011 0.00019 0.00019 0.00000 24 3PY 0.00050 0.00019 0.00011 0.00019 -0.00002 25 3PZ 0.00050 0.00019 0.00019 0.00011 -0.00002 26 4 H 1S 0.03361 0.02031 0.02031 0.02031 -0.00046 27 2S 0.02370 0.02204 0.02204 0.02204 -0.00031 28 3PX 0.00050 0.00011 0.00019 0.00019 0.00000 29 3PY 0.00050 0.00019 0.00011 0.00019 -0.00002 30 3PZ 0.00050 0.00019 0.00019 0.00011 -0.00002 31 5 H 1S 0.03361 0.02031 0.02031 0.02031 -0.00046 32 2S 0.02370 0.02204 0.02204 0.02204 -0.00031 33 3PX 0.00050 0.00011 0.00019 0.00019 0.00000 34 3PY 0.00050 0.00019 0.00011 0.00019 -0.00002 35 3PZ 0.00050 0.00019 0.00019 0.00011 -0.00002 11 12 13 14 15 11 4YY 0.00031 12 4ZZ 0.00010 0.00031 13 4XY 0.00000 0.00000 0.00097 14 4XZ 0.00000 0.00000 0.00000 0.00097 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 16 2 H 1S -0.00046 -0.00046 0.00133 0.00133 0.00133 17 2S -0.00031 -0.00031 0.00034 0.00034 0.00034 18 3PX -0.00002 -0.00002 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 20 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00046 -0.00046 0.00133 0.00133 0.00133 22 2S -0.00031 -0.00031 0.00034 0.00034 0.00034 23 3PX -0.00002 -0.00002 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 25 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00046 -0.00046 0.00133 0.00133 0.00133 27 2S -0.00031 -0.00031 0.00034 0.00034 0.00034 28 3PX -0.00002 -0.00002 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 30 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S -0.00046 -0.00046 0.00133 0.00133 0.00133 32 2S -0.00031 -0.00031 0.00034 0.00034 0.00034 33 3PX -0.00002 -0.00002 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 35 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.20462 17 2S 0.11306 0.15337 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 21 3 H 1S -0.00027 -0.00508 0.00002 0.00002 0.00000 22 2S -0.00508 -0.01625 0.00009 0.00009 0.00000 23 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 24 3PY 0.00002 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00027 -0.00508 0.00002 0.00000 0.00002 27 2S -0.00508 -0.01625 0.00009 0.00000 0.00009 28 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00009 0.00000 0.00000 0.00000 31 5 H 1S -0.00027 -0.00508 0.00000 0.00002 0.00002 32 2S -0.00508 -0.01625 0.00000 0.00009 0.00009 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00002 0.00009 0.00000 0.00000 0.00000 35 3PZ 0.00002 0.00009 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20462 22 2S 0.11306 0.15337 23 3PX 0.00000 0.00000 0.00022 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 26 4 H 1S -0.00027 -0.00508 0.00000 0.00002 0.00002 27 2S -0.00508 -0.01625 0.00000 0.00009 0.00009 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00009 0.00000 0.00000 0.00000 31 5 H 1S -0.00027 -0.00508 0.00002 0.00000 0.00002 32 2S -0.00508 -0.01625 0.00009 0.00000 0.00009 33 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00002 0.00009 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20462 27 2S 0.11306 0.15337 28 3PX 0.00000 0.00000 0.00022 29 3PY 0.00000 0.00000 0.00000 0.00022 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 31 5 H 1S -0.00027 -0.00508 0.00002 0.00002 0.00000 32 2S -0.00508 -0.01625 0.00009 0.00009 0.00000 33 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 34 3PY 0.00002 0.00009 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 0.20462 32 2S 0.11306 0.15337 33 3PX 0.00000 0.00000 0.00022 34 3PY 0.00000 0.00000 0.00000 0.00022 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68256 3 2PX 0.67897 4 2PY 0.67897 5 2PZ 0.67897 6 3S 0.68367 7 3PX 0.35708 8 3PY 0.35708 9 3PZ 0.35708 10 4XX -0.01313 11 4YY -0.01313 12 4ZZ -0.01313 13 4XY 0.00768 14 4XZ 0.00768 15 4YZ 0.00768 16 2 H 1S 0.50584 17 2S 0.37108 18 3PX 0.00354 19 3PY 0.00354 20 3PZ 0.00354 21 3 H 1S 0.50584 22 2S 0.37108 23 3PX 0.00354 24 3PY 0.00354 25 3PZ 0.00354 26 4 H 1S 0.50584 27 2S 0.37108 28 3PX 0.00354 29 3PY 0.00354 30 3PZ 0.00354 31 5 H 1S 0.50584 32 2S 0.37108 33 3PX 0.00354 34 3PY 0.00354 35 3PZ 0.00354 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.924101 0.381421 0.381421 0.381421 0.381421 2 H 0.381421 0.584778 -0.026215 -0.026215 -0.026215 3 H 0.381421 -0.026215 0.584778 -0.026215 -0.026215 4 H 0.381421 -0.026215 -0.026215 0.584778 -0.026215 5 H 0.381421 -0.026215 -0.026215 -0.026215 0.584778 Mulliken charges: 1 1 C -0.449787 2 H 0.112447 3 H 0.112447 4 H 0.112447 5 H 0.112447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 37.6111 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= -8.3931 YY= -8.3931 ZZ= -8.3931 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= 0.8064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.2748 YYYY= -17.2748 ZZZZ= -17.2748 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1959 XXZZ= -5.1959 YYZZ= -5.1959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.273441237889D+01 E-N=-1.183216901987D+02 KE= 3.979972786656D+01 Symmetry A KE= 3.426492710666D+01 Symmetry B1 KE= 1.844933586631D+00 Symmetry B2 KE= 1.844933586631D+00 Symmetry B3 KE= 1.844933586631D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.190750 15.887097 2 (A1)--O -0.673210 1.245366 3 (T2)--O -0.378834 0.922467 4 (T2)--O -0.378834 0.922467 5 (T2)--O -0.378834 0.922467 6 (A1)--V 0.102731 1.024282 7 (T2)--V 0.158565 0.882686 8 (T2)--V 0.158565 0.882686 9 (T2)--V 0.158565 0.882686 10 (T2)--V 0.543455 1.626068 11 (T2)--V 0.543455 1.626068 12 (T2)--V 0.543455 1.626068 13 (T2)--V 0.843860 2.359027 14 (T2)--V 0.843860 2.359027 15 (T2)--V 0.843860 2.359027 16 (A1)--V 0.853439 2.522490 17 (A1)--V 1.081213 1.884847 18 (E)--V 1.374433 2.343689 19 (E)--V 1.374433 2.343689 20 (T2)--V 1.970836 3.056689 21 (T2)--V 1.970836 3.056689 22 (T2)--V 1.970836 3.056689 23 (T1)--V 2.031184 2.802194 24 (T1)--V 2.031184 2.802194 25 (T1)--V 2.031184 2.802194 26 (T2)--V 2.549615 3.391484 27 (T2)--V 2.549615 3.391484 28 (T2)--V 2.549615 3.391484 29 (E)--V 2.782753 3.751235 30 (E)--V 2.782753 3.751235 31 (A1)--V 2.944916 4.516135 32 (T2)--V 3.316496 4.789834 33 (T2)--V 3.316496 4.789834 34 (T2)--V 3.316496 4.789834 35 (A1)--V 4.400630 9.819238 Total kinetic energy from orbitals= 3.979972786656D+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: Title Card Required Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99964 -10.08262 2 C 1 S Val( 2S) 1.22259 -0.32202 3 C 1 S Ryd( 3S) 0.00000 1.13030 4 C 1 S Ryd( 4S) 0.00000 4.23194 5 C 1 px Val( 2p) 1.24122 -0.09470 6 C 1 px Ryd( 3p) 0.00000 0.57348 7 C 1 py Val( 2p) 1.24122 -0.09470 8 C 1 py Ryd( 3p) 0.00000 0.57348 9 C 1 pz Val( 2p) 1.24122 -0.09470 10 C 1 pz Ryd( 3p) 0.00000 0.57348 11 C 1 dxy Ryd( 3d) 0.00083 2.45165 12 C 1 dxz Ryd( 3d) 0.00083 2.45165 13 C 1 dyz Ryd( 3d) 0.00083 2.45165 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.93403 15 C 1 dz2 Ryd( 3d) 0.00000 1.93403 16 H 2 S Val( 1S) 0.76204 0.05085 17 H 2 S Ryd( 2S) 0.00037 0.65905 18 H 2 px Ryd( 2p) 0.00017 2.45686 19 H 2 py Ryd( 2p) 0.00017 2.45686 20 H 2 pz Ryd( 2p) 0.00017 2.45686 21 H 3 S Val( 1S) 0.76204 0.05085 22 H 3 S Ryd( 2S) 0.00037 0.65905 23 H 3 px Ryd( 2p) 0.00017 2.45686 24 H 3 py Ryd( 2p) 0.00017 2.45686 25 H 3 pz Ryd( 2p) 0.00017 2.45686 26 H 4 S Val( 1S) 0.76204 0.05085 27 H 4 S Ryd( 2S) 0.00037 0.65905 28 H 4 px Ryd( 2p) 0.00017 2.45686 29 H 4 py Ryd( 2p) 0.00017 2.45686 30 H 4 pz Ryd( 2p) 0.00017 2.45686 31 H 5 S Val( 1S) 0.76204 0.05085 32 H 5 S Ryd( 2S) 0.00037 0.65905 33 H 5 px Ryd( 2p) 0.00017 2.45686 34 H 5 py Ryd( 2p) 0.00017 2.45686 35 H 5 pz Ryd( 2p) 0.00017 2.45686 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.94835 1.99964 4.94624 0.00248 6.94835 H 2 0.23709 0.00000 0.76204 0.00087 0.76291 H 3 0.23709 0.00000 0.76204 0.00087 0.76291 H 4 0.23709 0.00000 0.76204 0.00087 0.76291 H 5 0.23709 0.00000 0.76204 0.00087 0.76291 ======================================================================= * Total * 0.00000 1.99964 7.99440 0.00596 10.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9818% of 2) Valence 7.99440 ( 99.9300% of 8) Natural Minimal Basis 9.99404 ( 99.9404% of 10) Natural Rydberg Basis 0.00596 ( 0.0596% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.22)2p( 3.72) H 2 1S( 0.76) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99780 0.00220 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 7.99817 ( 99.977% of 8) ================== ============================ Total Lewis 9.99780 ( 99.978% of 10) ----------------------------------------------------- Valence non-Lewis 0.00014 ( 0.001% of 10) Rydberg non-Lewis 0.00205 ( 0.021% of 10) ================== ============================ Total non-Lewis 0.00220 ( 0.022% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99954) BD ( 1) C 1 - H 2 ( 61.87%) 0.7866* 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 0.0129 0.0129 0.0129 0.0000 0.0000 ( 38.13%) 0.6175* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 -0.0125 -0.0125 -0.0125 2. (1.99954) BD ( 1) C 1 - H 3 ( 61.87%) 0.7866* 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 0.0129 -0.0129 -0.0129 0.0000 0.0000 ( 38.13%) 0.6175* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 0.0125 0.0125 -0.0125 3. (1.99954) BD ( 1) C 1 - H 4 ( 61.87%) 0.7866* 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 -0.0129 0.0129 -0.0129 0.0000 0.0000 ( 38.13%) 0.6175* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 0.0125 -0.0125 0.0125 4. (1.99954) BD ( 1) C 1 - H 5 ( 61.87%) 0.7866* 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 -0.0129 -0.0129 0.0129 0.0000 0.0000 ( 38.13%) 0.6175* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 -0.0125 0.0125 0.0125 5. (1.99964) 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( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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. (0.00037) RY*( 1) H 2 s( 99.47%)p 0.01( 0.53%) -0.0014 0.9974 -0.0420 -0.0420 -0.0420 17. (0.00007) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00007) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.58%)p99.99( 99.42%) 20. (0.00037) RY*( 1) H 3 s( 99.47%)p 0.01( 0.53%) -0.0014 0.9974 0.0420 0.0420 -0.0420 21. (0.00007) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00007) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.58%)p99.99( 99.42%) 24. (0.00037) RY*( 1) H 4 s( 99.47%)p 0.01( 0.53%) -0.0014 0.9974 0.0420 -0.0420 0.0420 25. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00007) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.58%)p99.99( 99.42%) 28. (0.00037) RY*( 1) H 5 s( 99.47%)p 0.01( 0.53%) -0.0014 0.9974 -0.0420 0.0420 0.0420 29. (0.00007) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00007) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.58%)p99.99( 99.42%) 32. (0.00004) BD*( 1) C 1 - H 2 ( 38.13%) 0.6175* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) ( 61.87%) -0.7866* H 2 s( 99.95%)p 0.00( 0.05%) 33. (0.00004) BD*( 1) C 1 - H 3 ( 38.13%) 0.6175* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) ( 61.87%) -0.7866* H 3 s( 99.95%)p 0.00( 0.05%) 34. (0.00004) BD*( 1) C 1 - H 4 ( 38.13%) 0.6175* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) ( 61.87%) -0.7866* H 4 s( 99.95%)p 0.00( 0.05%) 35. (0.00004) BD*( 1) C 1 - H 5 ( 38.13%) 0.6175* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) ( 61.87%) -0.7866* H 5 s( 99.95%)p 0.00( 0.05%) 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 1.99954 -0.47875 2. BD ( 1) C 1 - H 3 1.99954 -0.47875 3. BD ( 1) C 1 - H 4 1.99954 -0.47875 4. BD ( 1) C 1 - H 5 1.99954 -0.47875 5. CR ( 1) C 1 1.99964 -10.08234 6. RY*( 1) C 1 0.00000 1.13030 7. RY*( 2) C 1 0.00000 4.23194 8. RY*( 3) C 1 0.00000 0.57348 9. RY*( 4) C 1 0.00000 0.57348 10. RY*( 5) C 1 0.00000 0.57348 11. RY*( 6) C 1 0.00000 2.44651 12. RY*( 7) C 1 0.00000 2.44651 13. RY*( 8) C 1 0.00000 2.44651 14. RY*( 9) C 1 0.00000 1.93403 15. RY*( 10) C 1 0.00000 1.93403 16. RY*( 1) H 2 0.00037 0.68258 17. RY*( 2) H 2 0.00007 2.23596 18. RY*( 3) H 2 0.00007 2.23596 19. RY*( 4) H 2 0.00000 2.87174 20. RY*( 1) H 3 0.00037 0.68258 21. RY*( 2) H 3 0.00007 2.23596 22. RY*( 3) H 3 0.00007 2.23596 23. RY*( 4) H 3 0.00000 2.87174 24. RY*( 1) H 4 0.00037 0.68258 25. RY*( 2) H 4 0.00007 2.23596 26. RY*( 3) H 4 0.00007 2.23596 27. RY*( 4) H 4 0.00000 2.87174 28. RY*( 1) H 5 0.00037 0.68258 29. RY*( 2) H 5 0.00007 2.23596 30. RY*( 3) H 5 0.00007 2.23596 31. RY*( 4) H 5 0.00000 2.87174 32. BD*( 1) C 1 - H 2 0.00004 0.38525 33. BD*( 1) C 1 - H 3 0.00004 0.38525 34. BD*( 1) C 1 - H 4 0.00004 0.38525 35. BD*( 1) C 1 - H 5 0.00004 0.38525 ------------------------------- Total Lewis 9.99780 ( 99.9780%) Valence non-Lewis 0.00014 ( 0.0014%) Rydberg non-Lewis 0.00205 ( 0.0205%) ------------------------------- 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 -0.033182687 3 1 0.000000000 0.031284938 0.011060896 4 1 0.027093551 -0.015642469 0.011060896 5 1 -0.027093551 -0.015642469 0.011060896 ------------------------------------------------------------------- Cartesian Forces: Max 0.033182687 RMS 0.017135466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033182687 RMS 0.017736892 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28707 R2 0.00000 0.28707 R3 0.00000 0.00000 0.28707 R4 0.00000 0.00000 0.00000 0.28707 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 --- 0.28707 0.28707 0.28707 0.28707 RFO step: Lambda=-1.45999728D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05879581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.94D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17319 -0.03318 0.00000 -0.11000 -0.11000 2.06319 R2 2.17319 -0.03318 0.00000 -0.11000 -0.11000 2.06319 R3 2.17319 -0.03318 0.00000 -0.11000 -0.11000 2.06319 R4 2.17319 -0.03318 0.00000 -0.11000 -0.11000 2.06319 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 0.033183 0.000450 NO RMS Force 0.017737 0.000300 NO Maximum Displacement 0.109997 0.001800 NO RMS Displacement 0.058796 0.001200 NO Predicted change in Energy=-7.653284D-03 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 1.091792 3 1 0 0.000000 -1.029352 -0.363931 4 1 0 -0.891445 0.514676 -0.363931 5 1 0 0.891445 0.514676 -0.363931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091792 0.000000 3 H 1.091792 1.782889 0.000000 4 H 1.091792 1.782889 1.782889 0.000000 5 H 1.091792 1.782889 1.782889 1.782889 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 0.630346 0.630346 0.630346 3 1 0 -0.630346 -0.630346 0.630346 4 1 0 -0.630346 0.630346 -0.630346 5 1 0 0.630346 -0.630346 -0.630346 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7550900 157.7550900 157.7550900 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 13.4133352556 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc6116\Desktop\1styearlab\jianchen_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -40.5240140405 A.U. after 8 cycles NFock= 8 Conv=0.13D-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 0.000056930 3 1 0.000000000 -0.000053674 -0.000018977 4 1 -0.000046483 0.000026837 -0.000018977 5 1 0.000046483 0.000026837 -0.000018977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056930 RMS 0.000029399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056930 RMS 0.000030430 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 Update second derivatives using D2CorX and points 1 2 DE= -7.69D-03 DEPred=-7.65D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5998D-01 Trust test= 1.00D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29085 R2 0.00378 0.29085 R3 0.00378 0.00378 0.29085 R4 0.00378 0.00378 0.00378 0.29085 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.28707 0.28707 0.28707 0.30219 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.00147. Iteration 1 RMS(Cart)= 0.00008617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.80D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00006 0.00016 0.00000 0.00016 2.06335 R2 2.06319 0.00006 0.00016 0.00000 0.00016 2.06335 R3 2.06319 0.00006 0.00016 0.00000 0.00016 2.06335 R4 2.06319 0.00006 0.00016 0.00000 0.00016 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 0.000057 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.100369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0918 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0918 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.0918 -DE/DX = 0.0001 ! ! 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 1.091792 3 1 0 0.000000 -1.029352 -0.363931 4 1 0 -0.891445 0.514676 -0.363931 5 1 0 0.891445 0.514676 -0.363931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091792 0.000000 3 H 1.091792 1.782889 0.000000 4 H 1.091792 1.782889 1.782889 0.000000 5 H 1.091792 1.782889 1.782889 1.782889 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 0.630346 0.630346 0.630346 3 1 0 -0.630346 -0.630346 0.630346 4 1 0 -0.630346 0.630346 -0.630346 5 1 0 0.630346 -0.630346 -0.630346 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7550900 157.7550900 157.7550900 ********************************************************************** 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 -- -10.16700 -0.69046 -0.38834 -0.38834 -0.38834 Alpha virt. eigenvalues -- 0.11828 0.17683 0.17683 0.17683 0.52910 Alpha virt. eigenvalues -- 0.52910 0.52910 0.87448 0.87448 0.87448 Alpha virt. eigenvalues -- 0.92262 1.10036 1.36340 1.36340 2.04821 Alpha virt. eigenvalues -- 2.04821 2.04821 2.05199 2.05199 2.05199 Alpha virt. eigenvalues -- 2.63012 2.63012 2.63012 2.91169 2.91169 Alpha virt. eigenvalues -- 3.11588 3.42074 3.42074 3.42074 4.42258 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16700 -0.69046 -0.38834 -0.38834 -0.38834 1 1 C 1S 0.99284 -0.19945 0.00000 0.00000 0.00000 2 2S 0.04956 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44279 4 2PY 0.00000 0.00000 0.44279 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44279 0.00000 6 3S -0.01455 0.34421 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20021 8 3PY 0.00000 0.00000 0.20021 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.20021 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 0.02286 0.00000 14 4XZ 0.00000 0.00000 0.02286 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02286 16 2 H 1S -0.00022 0.13787 0.17017 0.17017 0.17017 17 2S 0.00255 0.04544 0.15103 0.15103 0.15103 18 3PX 0.00010 -0.00758 -0.00523 -0.00523 0.00325 19 3PY 0.00010 -0.00758 0.00325 -0.00523 -0.00523 20 3PZ 0.00010 -0.00758 -0.00523 0.00325 -0.00523 21 3 H 1S -0.00022 0.13787 -0.17017 0.17017 -0.17017 22 2S 0.00255 0.04544 -0.15103 0.15103 -0.15103 23 3PX -0.00010 0.00758 -0.00523 0.00523 0.00325 24 3PY -0.00010 0.00758 0.00325 0.00523 -0.00523 25 3PZ 0.00010 -0.00758 0.00523 0.00325 0.00523 26 4 H 1S -0.00022 0.13787 0.17017 -0.17017 -0.17017 27 2S 0.00255 0.04544 0.15103 -0.15103 -0.15103 28 3PX -0.00010 0.00758 0.00523 -0.00523 0.00325 29 3PY 0.00010 -0.00758 0.00325 0.00523 0.00523 30 3PZ -0.00010 0.00758 0.00523 0.00325 -0.00523 31 5 H 1S -0.00022 0.13787 -0.17017 -0.17017 0.17017 32 2S 0.00255 0.04544 -0.15103 -0.15103 0.15103 33 3PX 0.00010 -0.00758 0.00523 0.00523 0.00325 34 3PY -0.00010 0.00758 0.00325 -0.00523 0.00523 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 -- 0.11828 0.17683 0.17683 0.17683 0.52910 1 1 C 1S -0.16320 0.00000 0.00000 0.00000 0.00000 2 2S 0.19757 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.38116 0.00000 0.00000 -0.74573 4 2PY 0.00000 0.00000 0.00000 0.38116 0.00000 5 2PZ 0.00000 0.00000 0.38116 0.00000 0.00000 6 3S 2.60929 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.34510 0.00000 0.00000 1.45078 8 3PY 0.00000 0.00000 0.00000 1.34510 0.00000 9 3PZ 0.00000 0.00000 1.34510 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 0.00000 0.00000 -0.02014 0.00000 15 4YZ 0.00000 -0.02014 0.00000 0.00000 -0.07581 16 2 H 1S -0.01774 -0.07277 -0.07277 -0.07277 -0.28553 17 2S -0.99098 -1.07492 -1.07492 -1.07492 -0.14320 18 3PX -0.00300 0.00648 -0.00505 -0.00505 0.02773 19 3PY -0.00300 -0.00505 -0.00505 0.00648 0.00764 20 3PZ -0.00300 -0.00505 0.00648 -0.00505 0.00764 21 3 H 1S -0.01774 0.07277 -0.07277 0.07277 0.28553 22 2S -0.99098 1.07492 -1.07492 1.07492 0.14320 23 3PX 0.00300 0.00648 0.00505 -0.00505 0.02773 24 3PY 0.00300 -0.00505 0.00505 0.00648 0.00764 25 3PZ -0.00300 0.00505 0.00648 0.00505 -0.00764 26 4 H 1S -0.01774 0.07277 0.07277 -0.07277 0.28553 27 2S -0.99098 1.07492 1.07492 -1.07492 0.14320 28 3PX 0.00300 0.00648 -0.00505 0.00505 0.02773 29 3PY -0.00300 0.00505 0.00505 0.00648 -0.00764 30 3PZ 0.00300 -0.00505 0.00648 0.00505 0.00764 31 5 H 1S -0.01774 -0.07277 0.07277 0.07277 -0.28553 32 2S -0.99098 -1.07492 1.07492 1.07492 -0.14320 33 3PX -0.00300 0.00648 0.00505 0.00505 0.02773 34 3PY 0.00300 0.00505 -0.00505 0.00648 -0.00764 35 3PZ 0.00300 0.00505 0.00648 -0.00505 -0.00764 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52910 0.52910 0.87448 0.87448 0.87448 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 -0.76726 0.00000 0.00000 4 2PY 0.00000 -0.74573 0.00000 0.00000 -0.76726 5 2PZ -0.74573 0.00000 0.00000 -0.76726 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.31283 0.00000 0.00000 8 3PY 0.00000 1.45078 0.00000 0.00000 1.31283 9 3PZ 1.45078 0.00000 0.00000 1.31283 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 -0.07581 0.00000 0.00000 0.24702 0.00000 14 4XZ 0.00000 -0.07581 0.00000 0.00000 0.24702 15 4YZ 0.00000 0.00000 0.24702 0.00000 0.00000 16 2 H 1S -0.28553 -0.28553 0.49006 0.49006 0.49006 17 2S -0.14320 -0.14320 -1.04305 -1.04305 -1.04305 18 3PX 0.00764 0.00764 0.00186 0.05281 0.05281 19 3PY 0.00764 0.02773 0.05281 0.05281 0.00186 20 3PZ 0.02773 0.00764 0.05281 0.00186 0.05281 21 3 H 1S -0.28553 0.28553 -0.49006 0.49006 -0.49006 22 2S -0.14320 0.14320 1.04305 -1.04305 1.04305 23 3PX -0.00764 0.00764 0.00186 -0.05281 0.05281 24 3PY -0.00764 0.02773 0.05281 -0.05281 0.00186 25 3PZ 0.02773 -0.00764 -0.05281 0.00186 -0.05281 26 4 H 1S 0.28553 -0.28553 -0.49006 -0.49006 0.49006 27 2S 0.14320 -0.14320 1.04305 1.04305 -1.04305 28 3PX 0.00764 -0.00764 0.00186 0.05281 -0.05281 29 3PY -0.00764 0.02773 -0.05281 -0.05281 0.00186 30 3PZ 0.02773 -0.00764 0.05281 0.00186 -0.05281 31 5 H 1S 0.28553 0.28553 0.49006 -0.49006 -0.49006 32 2S 0.14320 0.14320 -1.04305 1.04305 1.04305 33 3PX -0.00764 -0.00764 0.00186 -0.05281 -0.05281 34 3PY 0.00764 0.02773 -0.05281 0.05281 0.00186 35 3PZ 0.02773 0.00764 -0.05281 0.00186 0.05281 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V 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0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01990 -0.03887 0.00258 -0.00320 -0.00320 32 2S -0.03887 -0.04147 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 0.21176 22 2S 0.16673 0.14099 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 -0.04147 -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 -0.04147 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 0.21176 27 2S 0.16673 0.14099 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 -0.04147 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 0.21176 32 2S 0.16673 0.14099 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 0.30401 3 2PX 0.00000 0.00000 0.39213 4 2PY 0.00000 0.00000 0.00000 0.39213 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39213 6 3S -0.03062 0.21508 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 0.02906 0.03204 0.03204 0.03204 17 2S -0.00120 0.01682 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 0.02906 0.03204 0.03204 0.03204 22 2S -0.00120 0.01682 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 0.02906 0.03204 0.03204 0.03204 27 2S -0.00120 0.01682 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 0.02906 0.03204 0.03204 0.03204 32 2S -0.00120 0.01682 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 0.23739 7 3PX 0.00000 0.08016 8 3PY 0.00000 0.00000 0.08016 9 3PZ 0.00000 0.00000 0.00000 0.08016 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 0.02035 0.02035 0.02035 -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 0.02035 0.02035 0.02035 -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 0.02035 0.02035 0.02035 -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 0.02035 0.02035 0.02035 -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 0.21176 17 2S 0.10975 0.14099 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 -0.01661 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 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -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 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -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 0.21176 22 2S 0.10975 0.14099 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 -0.01661 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 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -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 0.21176 27 2S 0.10975 0.14099 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 -0.01661 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 0.21176 32 2S 0.10975 0.14099 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 0.68459 3 2PX 0.70947 4 2PY 0.70947 5 2PZ 0.70947 6 3S 0.64693 7 3PX 0.34565 8 3PY 0.34565 9 3PZ 0.34565 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 0.52598 17 2S 0.34446 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52598 22 2S 0.34446 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52598 27 2S 0.34446 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52598 32 2S 0.34446 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898852 0.392910 0.392910 0.392910 0.392910 2 H 0.392910 0.572998 -0.027843 -0.027843 -0.027843 3 H 0.392910 -0.027843 0.572998 -0.027843 -0.027843 4 H 0.392910 -0.027843 -0.027843 0.572998 -0.027843 5 H 0.392910 -0.027843 -0.027843 -0.027843 0.572998 Mulliken charges: 1 1 C -0.470491 2 H 0.117623 3 H 0.117623 4 H 0.117623 5 H 0.117623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4178 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= -8.2454 YY= -8.2454 ZZ= -8.2454 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= 0.6575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8432 YYYY= -15.8432 ZZZZ= -15.8432 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8267 XXZZ= -4.8267 YYZZ= -4.8267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341333525562D+01 E-N=-1.198862196439D+02 KE= 4.007939633130D+01 Symmetry A KE= 3.431235773202D+01 Symmetry B1 KE= 1.922346199759D+00 Symmetry B2 KE= 1.922346199759D+00 Symmetry B3 KE= 1.922346199759D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.166997 15.881297 2 (A1)--O -0.690462 1.274882 3 (T2)--O -0.388339 0.961173 4 (T2)--O -0.388339 0.961173 5 (T2)--O -0.388339 0.961173 6 (A1)--V 0.118281 0.970763 7 (T2)--V 0.176826 0.844295 8 (T2)--V 0.176826 0.844295 9 (T2)--V 0.176826 0.844295 10 (T2)--V 0.529104 1.563799 11 (T2)--V 0.529104 1.563799 12 (T2)--V 0.529104 1.563799 13 (T2)--V 0.874476 2.434658 14 (T2)--V 0.874476 2.434658 15 (T2)--V 0.874476 2.434658 16 (A1)--V 0.922616 2.687902 17 (A1)--V 1.100362 1.880034 18 (E)--V 1.363396 2.345943 19 (E)--V 1.363396 2.345943 20 (T1)--V 2.048214 2.834522 21 (T1)--V 2.048214 2.834522 22 (T1)--V 2.048214 2.834522 23 (T2)--V 2.051992 3.140860 24 (T2)--V 2.051992 3.140860 25 (T2)--V 2.051992 3.140860 26 (T2)--V 2.630120 3.516793 27 (T2)--V 2.630120 3.516793 28 (T2)--V 2.630120 3.516793 29 (E)--V 2.911685 3.896178 30 (E)--V 2.911685 3.896178 31 (A1)--V 3.115876 4.751069 32 (T2)--V 3.420745 5.073198 33 (T2)--V 3.420745 5.073198 34 (T2)--V 3.420745 5.073198 35 (A1)--V 4.422583 9.864943 Total kinetic energy from orbitals= 4.007939633130D+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: Title Card Required Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04510 2 C 1 S Val( 2S) 1.17962 -0.27501 3 C 1 S Ryd( 3S) 0.00000 1.11100 4 C 1 S Ryd( 4S) 0.00000 4.30448 5 C 1 px Val( 2p) 1.24960 -0.07579 6 C 1 px Ryd( 3p) 0.00000 0.56250 7 C 1 py Val( 2p) 1.24960 -0.07579 8 C 1 py Ryd( 3p) 0.00000 0.56250 9 C 1 pz Val( 2p) 1.24960 -0.07579 10 C 1 pz Ryd( 3p) 0.00000 0.56250 11 C 1 dxy Ryd( 3d) 0.00079 2.54581 12 C 1 dxz Ryd( 3d) 0.00079 2.54581 13 C 1 dyz Ryd( 3d) 0.00079 2.54581 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00305 15 C 1 dz2 Ryd( 3d) 0.00000 2.00305 16 H 2 S Val( 1S) 0.76656 0.09061 17 H 2 S Ryd( 2S) 0.00035 0.63991 18 H 2 px Ryd( 2p) 0.00016 2.52339 19 H 2 py Ryd( 2p) 0.00016 2.52339 20 H 2 pz Ryd( 2p) 0.00016 2.52339 21 H 3 S Val( 1S) 0.76656 0.09061 22 H 3 S Ryd( 2S) 0.00035 0.63991 23 H 3 px Ryd( 2p) 0.00016 2.52339 24 H 3 py Ryd( 2p) 0.00016 2.52339 25 H 3 pz Ryd( 2p) 0.00016 2.52339 26 H 4 S Val( 1S) 0.76656 0.09061 27 H 4 S Ryd( 2S) 0.00035 0.63991 28 H 4 px Ryd( 2p) 0.00016 2.52339 29 H 4 py Ryd( 2p) 0.00016 2.52339 30 H 4 pz Ryd( 2p) 0.00016 2.52339 31 H 5 S Val( 1S) 0.76656 0.09061 32 H 5 S Ryd( 2S) 0.00035 0.63991 33 H 5 px Ryd( 2p) 0.00016 2.52339 34 H 5 py Ryd( 2p) 0.00016 2.52339 35 H 5 pz Ryd( 2p) 0.00016 2.52339 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93041 1.99962 4.92843 0.00237 6.93041 H 2 0.23260 0.00000 0.76656 0.00084 0.76740 H 3 0.23260 0.00000 0.76656 0.00084 0.76740 H 4 0.23260 0.00000 0.76656 0.00084 0.76740 H 5 0.23260 0.00000 0.76656 0.00084 0.76740 ======================================================================= * 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 ( 0.020% 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 -0.0119 -0.0119 -0.0119 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 0.0119 0.0119 -0.0119 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 0.0119 -0.0119 0.0119 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 -0.0119 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 -0.0415 -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 0.0119 0.0119 0.0119 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 -0.0119 -0.0119 0.0119 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 -0.0119 0.0119 -0.0119 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 0.0119 -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 1.99910 -0.49324 2. BD ( 1) C 1 - H 3 1.99910 -0.49324 3. BD ( 1) C 1 - H 4 1.99910 -0.49324 4. BD ( 1) C 1 - H 5 1.99910 -0.49324 5. CR ( 1) C 1 1.99962 -10.04482 6. RY*( 1) C 1 0.00000 1.11100 7. RY*( 2) C 1 0.00000 4.30448 8. RY*( 3) C 1 0.00000 0.56250 9. RY*( 4) C 1 0.00000 0.56250 10. RY*( 5) C 1 0.00000 0.56250 11. RY*( 6) C 1 0.00000 2.53990 12. RY*( 7) C 1 0.00000 2.53990 13. RY*( 8) C 1 0.00000 2.53990 14. RY*( 9) C 1 0.00000 2.00305 15. RY*( 10) C 1 0.00000 2.00305 16. RY*( 1) H 2 0.00035 0.66839 17. RY*( 2) H 2 0.00008 2.27561 18. RY*( 3) H 2 0.00008 2.27561 19. RY*( 4) H 2 0.00000 2.98671 20. RY*( 1) H 3 0.00035 0.66839 21. RY*( 2) H 3 0.00008 2.27561 22. RY*( 3) H 3 0.00008 2.27561 23. RY*( 4) H 3 0.00000 2.98671 24. RY*( 1) H 4 0.00035 0.66839 25. RY*( 2) H 4 0.00008 2.27561 26. RY*( 3) H 4 0.00008 2.27561 27. RY*( 4) H 4 0.00000 2.98671 28. RY*( 1) H 5 0.00035 0.66839 29. RY*( 2) H 5 0.00008 2.27561 30. RY*( 3) H 5 0.00008 2.27561 31. RY*( 4) H 5 0.00000 2.98671 32. BD*( 1) C 1 - H 2 0.00049 0.46639 33. BD*( 1) C 1 - H 3 0.00049 0.46639 34. BD*( 1) C 1 - H 4 0.00049 0.46639 35. BD*( 1) C 1 - H 5 0.00049 0.46639 ------------------------------- 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-105|FOpt|RB3LYP|6-31G(d,p)|C1H4|JC6116|13-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop(ful,nbo)||Title Card Required||0,1|C,0.,0.,0.000000001| H,-0.0000000028,-0.0000000016,1.0917921574|H,0.0000000002,-1.029351516 ,-0.3639307193|H,-0.8914445615,0.5146757595,-0.3639307193|H,0.89144456 41,0.5146757582,-0.3639307148||Version=EM64W-G09RevD.01|State=1-A1|HF= -40.524014|RMSD=1.253e-009|RMSF=2.940e-005|Dipole=0.,0.,0.|Quadrupole= 0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 16:58:03 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc6116\Desktop\1styearlab\jianchen_ch4_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.000000001 H,0,-0.0000000028,-0.0000000016,1.0917921574 H,0,0.0000000002,-1.029351516,-0.3639307193 H,0,-0.8914445615,0.5146757595,-0.3639307193 H,0,0.8914445641,0.5146757582,-0.3639307148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0918 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 1.091792 3 1 0 0.000000 -1.029352 -0.363931 4 1 0 -0.891445 0.514676 -0.363931 5 1 0 0.891445 0.514676 -0.363931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091792 0.000000 3 H 1.091792 1.782889 0.000000 4 H 1.091792 1.782889 1.782889 0.000000 5 H 1.091792 1.782889 1.782889 1.782889 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 0.630346 0.630346 0.630346 3 1 0 -0.630346 -0.630346 0.630346 4 1 0 -0.630346 0.630346 -0.630346 5 1 0 0.630346 -0.630346 -0.630346 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7550900 157.7550900 157.7550900 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 13.4133352556 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc6116\Desktop\1styearlab\jianchen_ch4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -40.5240140405 A.U. after 1 cycles NFock= 1 Conv=0.15D-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= 6.23D+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 2.23D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.22D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 5.86D-14 9.32D-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 -- -10.16700 -0.69046 -0.38834 -0.38834 -0.38834 Alpha virt. eigenvalues -- 0.11828 0.17683 0.17683 0.17683 0.52910 Alpha virt. eigenvalues -- 0.52910 0.52910 0.87448 0.87448 0.87448 Alpha virt. eigenvalues -- 0.92262 1.10036 1.36340 1.36340 2.04821 Alpha virt. eigenvalues -- 2.04821 2.04821 2.05199 2.05199 2.05199 Alpha virt. eigenvalues -- 2.63012 2.63012 2.63012 2.91169 2.91169 Alpha virt. eigenvalues -- 3.11588 3.42074 3.42074 3.42074 4.42258 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16700 -0.69046 -0.38834 -0.38834 -0.38834 1 1 C 1S 0.99284 -0.19945 0.00000 0.00000 0.00000 2 2S 0.04956 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.44279 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44279 5 2PZ 0.00000 0.00000 0.00000 0.44279 0.00000 6 3S -0.01455 0.34421 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20021 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20021 9 3PZ 0.00000 0.00000 0.00000 0.20021 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 0.02286 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02286 15 4YZ 0.00000 0.00000 0.02286 0.00000 0.00000 16 2 H 1S -0.00022 0.13787 0.17017 0.17017 0.17017 17 2S 0.00255 0.04544 0.15103 0.15103 0.15103 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 0.13787 -0.17017 0.17017 -0.17017 22 2S 0.00255 0.04544 -0.15103 0.15103 -0.15103 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 0.13787 -0.17017 -0.17017 0.17017 27 2S 0.00255 0.04544 -0.15103 -0.15103 0.15103 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 0.13787 0.17017 -0.17017 -0.17017 32 2S 0.00255 0.04544 0.15103 -0.15103 -0.15103 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 -- 0.11828 0.17683 0.17683 0.17683 0.52910 1 1 C 1S -0.16320 0.00000 0.00000 0.00000 0.00000 2 2S 0.19757 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38116 0.00000 4 2PY 0.00000 0.00000 0.38116 0.00000 0.00000 5 2PZ 0.00000 0.38116 0.00000 0.00000 -0.74573 6 3S 2.60929 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34510 0.00000 8 3PY 0.00000 0.00000 1.34510 0.00000 0.00000 9 3PZ 0.00000 1.34510 0.00000 0.00000 1.45078 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 -0.02014 0.00000 0.00000 -0.07581 14 4XZ 0.00000 0.00000 -0.02014 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000 16 2 H 1S -0.01774 -0.07277 -0.07277 -0.07277 -0.28553 17 2S -0.99098 -1.07492 -1.07492 -1.07492 -0.14320 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00764 19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.00764 20 3PZ -0.00300 0.00648 -0.00505 -0.00505 0.02773 21 3 H 1S -0.01774 -0.07277 0.07277 0.07277 -0.28553 22 2S -0.99098 -1.07492 1.07492 1.07492 -0.14320 23 3PX 0.00300 0.00505 -0.00505 0.00648 -0.00764 24 3PY 0.00300 0.00505 0.00648 -0.00505 -0.00764 25 3PZ -0.00300 0.00648 0.00505 0.00505 0.02773 26 4 H 1S -0.01774 0.07277 -0.07277 0.07277 0.28553 27 2S -0.99098 1.07492 -1.07492 1.07492 0.14320 28 3PX 0.00300 -0.00505 0.00505 0.00648 0.00764 29 3PY -0.00300 0.00505 0.00648 0.00505 -0.00764 30 3PZ 0.00300 0.00648 0.00505 -0.00505 0.02773 31 5 H 1S -0.01774 0.07277 0.07277 -0.07277 0.28553 32 2S -0.99098 1.07492 1.07492 -1.07492 0.14320 33 3PX 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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 -0.04147 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 0.21176 22 2S 0.16673 0.14099 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 -0.04147 -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 -0.04147 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 0.21176 27 2S 0.16673 0.14099 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 -0.04147 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 0.21176 32 2S 0.16673 0.14099 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 0.30401 3 2PX 0.00000 0.00000 0.39213 4 2PY 0.00000 0.00000 0.00000 0.39213 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39213 6 3S -0.03062 0.21508 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 0.02906 0.03204 0.03204 0.03204 17 2S -0.00120 0.01682 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 0.02906 0.03204 0.03204 0.03204 22 2S -0.00120 0.01682 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 0.02906 0.03204 0.03204 0.03204 27 2S -0.00120 0.01682 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 0.02906 0.03204 0.03204 0.03204 32 2S -0.00120 0.01682 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 0.23739 7 3PX 0.00000 0.08016 8 3PY 0.00000 0.00000 0.08016 9 3PZ 0.00000 0.00000 0.00000 0.08016 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 0.02035 0.02035 0.02035 -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 0.02035 0.02035 0.02035 -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 0.02035 0.02035 0.02035 -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 0.02035 0.02035 0.02035 -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 0.21176 17 2S 0.10975 0.14099 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 -0.01661 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 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -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 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -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 0.21176 22 2S 0.10975 0.14099 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 -0.01661 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 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -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 0.21176 27 2S 0.10975 0.14099 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 -0.01661 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 0.21176 32 2S 0.10975 0.14099 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 0.68459 3 2PX 0.70947 4 2PY 0.70947 5 2PZ 0.70947 6 3S 0.64693 7 3PX 0.34565 8 3PY 0.34565 9 3PZ 0.34565 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 0.52598 17 2S 0.34446 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52598 22 2S 0.34446 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52598 27 2S 0.34446 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52598 32 2S 0.34446 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898852 0.392910 0.392910 0.392910 0.392910 2 H 0.392910 0.572998 -0.027843 -0.027843 -0.027843 3 H 0.392910 -0.027843 0.572998 -0.027843 -0.027843 4 H 0.392910 -0.027843 -0.027843 0.572998 -0.027843 5 H 0.392910 -0.027843 -0.027843 -0.027843 0.572998 Mulliken charges: 1 1 C -0.470491 2 H 0.117623 3 H 0.117623 4 H 0.117623 5 H 0.117623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004353 2 H -0.001088 3 H -0.001088 4 H -0.001088 5 H -0.001088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4178 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= -8.2454 YY= -8.2454 ZZ= -8.2454 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= 0.6575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8432 YYYY= -15.8432 ZZZZ= -15.8432 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8267 XXZZ= -4.8267 YYZZ= -4.8267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341333525562D+01 E-N=-1.198862195870D+02 KE= 4.007939630860D+01 Symmetry A KE= 3.431235772693D+01 Symmetry B1 KE= 1.922346193891D+00 Symmetry B2 KE= 1.922346193891D+00 Symmetry B3 KE= 1.922346193891D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.166997 15.881297 2 (A1)--O -0.690462 1.274882 3 (T2)--O -0.388339 0.961173 4 (T2)--O -0.388339 0.961173 5 (T2)--O -0.388339 0.961173 6 (A1)--V 0.118281 0.970763 7 (T2)--V 0.176826 0.844295 8 (T2)--V 0.176826 0.844295 9 (T2)--V 0.176826 0.844295 10 (T2)--V 0.529104 1.563799 11 (T2)--V 0.529104 1.563799 12 (T2)--V 0.529104 1.563799 13 (T2)--V 0.874476 2.434658 14 (T2)--V 0.874476 2.434658 15 (T2)--V 0.874476 2.434658 16 (A1)--V 0.922616 2.687902 17 (A1)--V 1.100363 1.880034 18 (E)--V 1.363396 2.345943 19 (E)--V 1.363396 2.345943 20 (T1)--V 2.048214 2.834522 21 (T1)--V 2.048214 2.834522 22 (T1)--V 2.048214 2.834522 23 (T2)--V 2.051992 3.140860 24 (T2)--V 2.051992 3.140860 25 (T2)--V 2.051992 3.140860 26 (T2)--V 2.630120 3.516793 27 (T2)--V 2.630120 3.516793 28 (T2)--V 2.630120 3.516793 29 (E)--V 2.911685 3.896178 30 (E)--V 2.911685 3.896178 31 (A1)--V 3.115876 4.751069 32 (T2)--V 3.420745 5.073198 33 (T2)--V 3.420745 5.073198 34 (T2)--V 3.420745 5.073198 35 (A1)--V 4.422583 9.864943 Total kinetic energy from orbitals= 4.007939630860D+01 Exact polarizability: 12.679 0.000 12.679 0.000 0.000 12.679 Approx polarizability: 15.216 0.000 15.216 0.000 0.000 15.216 ******************************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: Title Card Required Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04510 2 C 1 S Val( 2S) 1.17962 -0.27501 3 C 1 S Ryd( 3S) 0.00000 1.11100 4 C 1 S Ryd( 4S) 0.00000 4.30448 5 C 1 px Val( 2p) 1.24960 -0.07579 6 C 1 px Ryd( 3p) 0.00000 0.56250 7 C 1 py Val( 2p) 1.24960 -0.07579 8 C 1 py Ryd( 3p) 0.00000 0.56250 9 C 1 pz Val( 2p) 1.24960 -0.07579 10 C 1 pz Ryd( 3p) 0.00000 0.56250 11 C 1 dxy Ryd( 3d) 0.00079 2.54581 12 C 1 dxz Ryd( 3d) 0.00079 2.54581 13 C 1 dyz Ryd( 3d) 0.00079 2.54581 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00305 15 C 1 dz2 Ryd( 3d) 0.00000 2.00305 16 H 2 S Val( 1S) 0.76656 0.09061 17 H 2 S Ryd( 2S) 0.00035 0.63991 18 H 2 px Ryd( 2p) 0.00016 2.52339 19 H 2 py Ryd( 2p) 0.00016 2.52339 20 H 2 pz Ryd( 2p) 0.00016 2.52339 21 H 3 S Val( 1S) 0.76656 0.09061 22 H 3 S Ryd( 2S) 0.00035 0.63991 23 H 3 px Ryd( 2p) 0.00016 2.52339 24 H 3 py Ryd( 2p) 0.00016 2.52339 25 H 3 pz Ryd( 2p) 0.00016 2.52339 26 H 4 S Val( 1S) 0.76656 0.09061 27 H 4 S Ryd( 2S) 0.00035 0.63991 28 H 4 px Ryd( 2p) 0.00016 2.52339 29 H 4 py Ryd( 2p) 0.00016 2.52339 30 H 4 pz Ryd( 2p) 0.00016 2.52339 31 H 5 S Val( 1S) 0.76656 0.09061 32 H 5 S Ryd( 2S) 0.00035 0.63991 33 H 5 px Ryd( 2p) 0.00016 2.52339 34 H 5 py Ryd( 2p) 0.00016 2.52339 35 H 5 pz Ryd( 2p) 0.00016 2.52339 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93041 1.99962 4.92843 0.00237 6.93041 H 2 0.23260 0.00000 0.76656 0.00084 0.76740 H 3 0.23260 0.00000 0.76656 0.00084 0.76740 H 4 0.23260 0.00000 0.76656 0.00084 0.76740 H 5 0.23260 0.00000 0.76656 0.00084 0.76740 ======================================================================= * 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 ( 0.020% 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 -0.0119 -0.0119 -0.0119 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 0.0119 0.0119 -0.0119 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 0.0119 -0.0119 0.0119 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 -0.0119 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 -0.0415 -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 0.0119 0.0119 0.0119 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 -0.0119 -0.0119 0.0119 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 -0.0119 0.0119 -0.0119 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 0.0119 -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 1.99910 -0.49324 2. BD ( 1) C 1 - H 3 1.99910 -0.49324 3. BD ( 1) C 1 - H 4 1.99910 -0.49324 4. BD ( 1) C 1 - H 5 1.99910 -0.49324 5. CR ( 1) C 1 1.99962 -10.04482 6. RY*( 1) C 1 0.00000 1.11100 7. RY*( 2) C 1 0.00000 4.30448 8. RY*( 3) C 1 0.00000 0.56250 9. RY*( 4) C 1 0.00000 0.56250 10. RY*( 5) C 1 0.00000 0.56250 11. RY*( 6) C 1 0.00000 2.53990 12. RY*( 7) C 1 0.00000 2.53990 13. RY*( 8) C 1 0.00000 2.53990 14. RY*( 9) C 1 0.00000 2.00305 15. RY*( 10) C 1 0.00000 2.00305 16. RY*( 1) H 2 0.00035 0.66839 17. RY*( 2) H 2 0.00008 2.27561 18. RY*( 3) H 2 0.00008 2.27561 19. RY*( 4) H 2 0.00000 2.98671 20. RY*( 1) H 3 0.00035 0.66839 21. RY*( 2) H 3 0.00008 2.27561 22. RY*( 3) H 3 0.00008 2.27561 23. RY*( 4) H 3 0.00000 2.98671 24. RY*( 1) H 4 0.00035 0.66839 25. RY*( 2) H 4 0.00008 2.27561 26. RY*( 3) H 4 0.00008 2.27561 27. RY*( 4) H 4 0.00000 2.98671 28. RY*( 1) H 5 0.00035 0.66839 29. RY*( 2) H 5 0.00008 2.27561 30. RY*( 3) H 5 0.00008 2.27561 31. RY*( 4) H 5 0.00000 2.98671 32. BD*( 1) C 1 - H 2 0.00049 0.46639 33. BD*( 1) C 1 - H 3 0.00049 0.46639 34. BD*( 1) C 1 - H 4 0.00049 0.46639 35. BD*( 1) C 1 - H 5 0.00049 0.46639 ------------------------------- 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 --- -26.3211 -26.3211 -26.3211 0.0006 0.0008 0.0010 Low frequencies --- 1355.8352 1355.8352 1355.8352 Diagonal vibrational polarizability: 0.2747640 0.2747640 0.2747640 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 -- 1355.8352 1355.8352 1355.8352 Red. masses -- 1.1788 1.1788 1.1788 Frc consts -- 1.2768 1.2768 1.2768 IR Inten -- 14.1222 14.1222 14.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.09 0.00 -0.09 0.09 0.12 0.00 0.00 2 1 0.31 -0.10 -0.08 0.01 0.42 -0.43 -0.39 0.24 0.24 3 1 -0.01 -0.42 -0.44 -0.33 0.09 -0.11 -0.37 0.25 -0.21 4 1 -0.03 -0.44 -0.41 0.33 0.09 -0.11 -0.37 -0.21 0.25 5 1 -0.35 -0.12 -0.10 -0.01 0.42 -0.43 -0.35 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.4563 1578.4563 3047.9823 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4795 1.4795 5.5165 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.41 -0.22 -0.18 -0.02 -0.34 0.36 -0.29 -0.29 -0.29 3 1 -0.41 0.22 -0.18 0.02 0.34 0.36 0.29 0.29 -0.29 4 1 -0.41 -0.22 0.18 0.02 -0.34 -0.36 0.29 -0.29 0.29 5 1 0.41 0.22 0.18 -0.02 0.34 -0.36 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3163.9826 3163.9826 3163.9826 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4984 6.4984 6.4984 IR Inten -- 25.3050 25.3050 25.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.00 -0.04 -0.08 0.09 0.00 0.00 2 1 0.11 0.09 0.12 0.39 0.38 0.38 -0.28 -0.30 -0.30 3 1 0.40 0.38 -0.39 -0.12 -0.13 0.10 -0.28 -0.30 0.30 4 1 -0.40 0.39 -0.39 0.11 -0.12 0.09 -0.27 0.29 -0.29 5 1 -0.12 0.10 0.13 -0.40 0.39 0.39 -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 -- 11.44015 11.44015 11.44015 X 0.06852 0.24890 0.96610 Y 0.79104 -0.60364 0.09942 Z 0.60792 0.75741 -0.23825 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.57104 7.57104 7.57104 Rotational constants (GHZ): 157.75509 157.75509 157.75509 Zero-point vibrational energy 118217.1 (Joules/Mol) 28.25455 (Kcal/Mol) Vibrational temperatures: 1950.74 1950.74 1950.74 2271.04 2271.04 (Kelvin) 4385.36 4552.26 4552.26 4552.26 Zero-point correction= 0.045026 (Hartree/Particle) Thermal correction to Energy= 0.047893 Thermal correction to Enthalpy= 0.048837 Thermal correction to Gibbs Free Energy= 0.027707 Sum of electronic and zero-point Energies= -40.478988 Sum of electronic and thermal Energies= -40.476121 Sum of electronic and thermal Enthalpies= -40.475177 Sum of electronic and thermal Free Energies= -40.496307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.053 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 28.276 0.483 0.082 Q Log10(Q) Ln(Q) Total Bot 0.180227D-12 -12.744180 -29.344560 Total V=0 0.925820D+08 7.966527 18.343606 Vib (Bot) 0.195704D-20 -20.708401 -47.682856 Vib (V=0) 0.100532D+01 0.002306 0.005310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.365017D+02 1.562312 3.597357 ***** 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 0.000056930 3 1 0.000000000 -0.000053674 -0.000018977 4 1 -0.000046483 0.000026837 -0.000018977 5 1 0.000046483 0.000026837 -0.000018977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056930 RMS 0.000029398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056930 RMS 0.000030430 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 0.34858 R2 0.00191 0.34858 R3 0.00191 0.00191 0.34858 R4 0.00191 0.00191 0.00191 0.34858 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 -0.03571 -0.02290 0.07359 A6 -0.02895 -0.02692 -0.02895 -0.02692 0.08748 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 0.06547 0.13311 0.13364 Eigenvalues --- 0.34754 0.34755 0.34782 0.35432 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00006 0.00000 0.00016 0.00016 2.06335 R2 2.06319 0.00006 0.00000 0.00016 0.00016 2.06335 R3 2.06319 0.00006 0.00000 0.00016 0.00016 2.06335 R4 2.06319 0.00006 0.00000 0.00016 0.00016 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 0.000057 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.829380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0918 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0918 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.0918 -DE/DX = 0.0001 ! ! 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-105|Freq|RB3LYP|6-31G(d,p)|C1H4|JC6116|13-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,0.,0.,0.000000001|H,-0.0000000 028,-0.0000000016,1.0917921574|H,0.0000000002,-1.029351516,-0.36393071 93|H,-0.8914445615,0.5146757595,-0.3639307193|H,0.8914445641,0.5146757 582,-0.3639307148||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.524014|R MSD=1.507e-010|RMSF=2.940e-005|ZeroPoint=0.0450265|Thermal=0.0478929|D ipole=0.,0.,0.|DipoleDeriv=0.0043529,0.,0.,0.,0.0043529,0.,0.,0.,0.004 3529,0.0702852,0.,0.,0.,0.0702852,0.,0.,0.,-0.143835,0.0702852,0.,0.,0 .,-0.1200439,-0.0672915,0.,-0.0672915,0.046494,-0.0724616,0.0824149,-0 .0582761,0.0824149,0.0227029,0.0336457,-0.0582761,0.0336457,0.046494,- 0.0724616,-0.0824149,0.0582761,-0.0824149,0.0227029,0.0336457,0.058276 1,0.0336457,0.046494|Polar=12.6786161,0.,12.6786161,0.,0.,12.6786161|P G=TD [O(C1),4C3(H1)]|NImag=0||0.55539511,0.,0.55539511,0.,0.,0.5553951 1,-0.04677496,0.,0.,0.04572503,0.,-0.04677496,0.,0.,0.04572503,0.,0.,- 0.32299642,0.,0.,0.34857998,-0.04677496,0.,0.,-0.00177468,0.,0.,0.0457 2503,0.,-0.29230514,-0.08680803,0.,0.00247463,0.00098398,0.,0.31492943 ,0.,-0.08680803,-0.07746623,0.,-0.03210370,-0.00852786,0.,0.09517813,0 .07937558,-0.23092260,0.10631769,-0.07517796,0.00141230,-0.00184000,0. 00085215,0.00141230,-0.00141675,0.00145072,0.24762833,0.10631769,-0.10 815750,0.04340402,-0.00184000,-0.00071235,-0.00049199,0.02559922,-0.01 254946,0.01186680,-0.11656893,0.11302613,-0.07517796,0.04340402,-0.077 46623,-0.02780262,0.01605185,-0.00852786,0.01100231,-0.00467704,0.0033 0925,0.08242668,-0.04758906,0.07937558,-0.23092260,-0.10631769,0.07517 796,0.00141230,0.00184000,-0.00085215,0.00141230,0.00141675,-0.0014507 2,-0.01953034,-0.01350799,0.00955159,0.24762833,-0.10631769,-0.1081575 0,0.04340401,0.00184000,-0.00071235,-0.00049199,-0.02559922,-0.0125494 6,0.01186680,0.01350799,0.00839318,-0.00718976,0.11656893,0.11302613,0 .07517796,0.04340401,-0.07746623,0.02780262,0.01605185,-0.00852786,-0. 01100231,-0.00467704,0.00330925,-0.00955159,-0.00718976,0.00330925,-0. 08242668,-0.04758906,0.07937558||0.,0.,0.,0.,0.,-0.00005693,0.,0.00005 367,0.00001898,0.00004648,-0.00002684,0.00001898,-0.00004648,-0.000026 84,0.00001898|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 16:59:01 2018.