Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7164. 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 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ETH ANE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) genchk ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76506 H -0.88317 0.5099 1.16435 H 0. -1.0198 1.16435 H 0.88317 0.5099 1.16435 C 0. 0. -0.76506 H 0.88317 -0.5099 -1.16435 H -0.88317 -0.5099 -1.16435 H 0. 1.0198 -1.16435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.765059 2 1 0 -0.883171 0.509899 1.164353 3 1 0 0.000000 -1.019798 1.164353 4 1 0 0.883171 0.509899 1.164353 5 6 0 0.000000 0.000000 -0.765059 6 1 0 0.883171 -0.509899 -1.164353 7 1 0 -0.883171 -0.509899 -1.164353 8 1 0 0.000000 1.019798 -1.164353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095182 0.000000 3 H 1.095182 1.766341 0.000000 4 H 1.095182 1.766341 1.766341 0.000000 5 C 1.530118 2.182342 2.182342 2.182342 0.000000 6 H 2.182342 3.095613 2.542215 2.542215 1.095182 7 H 2.182342 2.542215 2.542215 3.095613 1.095182 8 H 2.182342 2.542215 3.095613 2.542215 1.095182 6 7 8 6 H 0.000000 7 H 1.766341 0.000000 8 H 1.766341 1.766341 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765059 2 1 0 0.000000 1.019798 1.164353 3 1 0 -0.883171 -0.509899 1.164353 4 1 0 0.883171 -0.509899 1.164353 5 6 0 0.000000 0.000000 -0.765059 6 1 0 0.000000 -1.019798 -1.164353 7 1 0 -0.883171 0.509899 -1.164353 8 1 0 0.883171 0.509899 -1.164353 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3623909 19.9047258 19.9047258 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1336219739 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 7.99D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ETHANE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965926 0.000000 0.000000 0.258819 Ang= 30.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) Keep R1 ints in memory in symmetry-blocked form, NReq=2592273. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RB3LYP) = -79.8387384659 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2558105. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.10D-15 1.11D-08 XBig12= 1.24D+01 1.87D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.10D-15 1.11D-08 XBig12= 4.40D-01 2.59D-01. 9 vectors produced by pass 2 Test12= 5.10D-15 1.11D-08 XBig12= 4.35D-03 2.39D-02. 9 vectors produced by pass 3 Test12= 5.10D-15 1.11D-08 XBig12= 2.48D-05 1.26D-03. 9 vectors produced by pass 4 Test12= 5.10D-15 1.11D-08 XBig12= 9.33D-08 8.45D-05. 7 vectors produced by pass 5 Test12= 5.10D-15 1.11D-08 XBig12= 8.92D-11 3.59D-06. 3 vectors produced by pass 6 Test12= 5.10D-15 1.11D-08 XBig12= 7.96D-14 8.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.32D-17 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 23.38 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17265 -10.17244 -0.74765 -0.61192 -0.42941 Alpha occ. eigenvalues -- -0.42941 -0.36313 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10498 0.15612 0.16390 0.16390 0.19006 Alpha virt. eigenvalues -- 0.19006 0.24203 0.50804 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61920 0.61920 0.66610 0.86640 0.86640 Alpha virt. eigenvalues -- 0.88157 0.89477 0.89477 0.95352 1.06482 Alpha virt. eigenvalues -- 1.32785 1.32785 1.44062 1.67843 1.67843 Alpha virt. eigenvalues -- 1.86098 2.05742 2.05786 2.06507 2.06507 Alpha virt. eigenvalues -- 2.08733 2.08733 2.26633 2.26633 2.33837 Alpha virt. eigenvalues -- 2.47963 2.47963 2.68993 2.77408 2.79930 Alpha virt. eigenvalues -- 2.79930 2.90603 2.90603 3.14627 3.23726 Alpha virt. eigenvalues -- 3.39673 3.39673 3.52107 3.52107 4.32113 Alpha virt. eigenvalues -- 4.57961 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O Eigenvalues -- -10.17265 -10.17244 -0.74765 -0.61192 -0.42941 1 1 C 1S 0.70203 0.70221 -0.14918 -0.13002 0.00000 2 2S 0.03495 0.03526 0.28617 0.25952 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31682 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 5 2PZ 0.00016 -0.00005 -0.05876 0.12750 0.00000 6 3S -0.00874 -0.01485 0.23306 0.25235 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.13684 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 9 3PZ -0.00085 0.00220 -0.00996 0.03677 0.00000 10 4XX -0.00640 -0.00617 -0.00937 -0.00190 0.00000 11 4YY -0.00640 -0.00617 -0.00937 -0.00190 0.00000 12 4ZZ -0.00676 -0.00611 0.00263 -0.01724 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01095 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00094 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00020 0.00001 0.08773 0.11977 0.00001 17 2S 0.00191 0.00179 0.02271 0.05165 0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00590 19 3PY 0.00011 0.00017 -0.00823 -0.00946 0.00000 20 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00000 21 3 H 1S -0.00020 0.00001 0.08773 0.11977 -0.15442 22 2S 0.00191 0.00179 0.02271 0.05165 -0.12507 23 3PX -0.00010 -0.00015 0.00713 0.00819 -0.00127 24 3PY -0.00006 -0.00009 0.00412 0.00473 -0.00414 25 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00420 26 4 H 1S -0.00020 0.00001 0.08773 0.11977 0.15441 27 2S 0.00191 0.00179 0.02271 0.05165 0.12506 28 3PX 0.00010 0.00015 -0.00713 -0.00819 -0.00127 29 3PY -0.00006 -0.00009 0.00412 0.00473 0.00414 30 3PZ 0.00000 0.00004 -0.00391 -0.00184 -0.00420 31 5 C 1S 0.70203 -0.70221 -0.14918 0.13002 0.00000 32 2S 0.03495 -0.03526 0.28617 -0.25952 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.31682 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 35 2PZ -0.00016 -0.00005 0.05876 0.12750 0.00000 36 3S -0.00874 0.01485 0.23306 -0.25235 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.13684 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 39 3PZ 0.00085 0.00220 0.00996 0.03677 0.00000 40 4XX -0.00640 0.00617 -0.00937 0.00190 0.00000 41 4YY -0.00640 0.00617 -0.00937 0.00190 0.00000 42 4ZZ -0.00676 0.00611 0.00263 0.01724 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.01095 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00094 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00020 -0.00001 0.08773 -0.11977 -0.00001 47 2S 0.00191 -0.00179 0.02271 -0.05165 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00590 49 3PY -0.00011 0.00017 0.00823 -0.00946 0.00000 50 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00000 51 7 H 1S -0.00020 -0.00001 0.08773 -0.11977 -0.15441 52 2S 0.00191 -0.00179 0.02271 -0.05165 -0.12506 53 3PX -0.00010 0.00015 0.00713 -0.00819 -0.00127 54 3PY 0.00006 -0.00009 -0.00412 0.00473 0.00414 55 3PZ 0.00000 0.00004 0.00391 -0.00184 -0.00420 56 8 H 1S -0.00020 -0.00001 0.08773 -0.11977 0.15442 57 2S 0.00191 -0.00179 0.02271 -0.05165 0.12507 58 3PX 0.00010 -0.00015 -0.00713 0.00819 -0.00127 59 3PY 0.00006 -0.00009 -0.00412 0.00473 -0.00414 60 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00420 6 7 8 9 10 (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V Eigenvalues -- -0.42941 -0.36313 -0.33916 -0.33916 0.10498 1 1 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09867 2 2S 0.00000 -0.04231 0.00000 0.00000 0.12472 3 2PX -0.00002 0.00000 -0.00644 0.31267 0.00000 4 2PY 0.31682 0.00000 0.31267 0.00644 0.00000 5 2PZ 0.00000 0.41136 0.00000 0.00000 0.12529 6 3S 0.00000 -0.05805 0.00000 0.00000 1.58814 7 3PX -0.00001 0.00000 -0.00289 0.14037 0.00000 8 3PY 0.13684 0.00000 0.14037 0.00289 0.00000 9 3PZ 0.00000 0.18566 0.00000 0.00000 0.49075 10 4XX -0.00949 0.01018 -0.01341 -0.00028 -0.01366 11 4YY 0.00949 0.01018 0.01341 0.00028 -0.01366 12 4ZZ 0.00000 -0.01351 0.00000 0.00000 0.00061 13 4XY 0.00000 0.00000 0.00032 -0.01548 0.00000 14 4XZ 0.00000 0.00000 -0.00041 0.01971 0.00000 15 4YZ 0.00094 0.00000 0.01971 0.00041 0.00000 16 2 H 1S 0.17831 0.08229 0.21666 0.00446 -0.01233 17 2S 0.14441 0.08276 0.22055 0.00454 -0.78161 18 3PX 0.00000 0.00000 -0.00013 0.00636 0.00000 19 3PY -0.00366 -0.00410 -0.00372 -0.00008 -0.00383 20 3PZ -0.00485 0.00613 -0.00271 -0.00006 0.00302 21 3 H 1S -0.08914 0.08229 -0.10446 -0.18986 -0.01233 22 2S -0.07220 0.08276 -0.10634 -0.19328 -0.78161 23 3PX -0.00414 0.00355 -0.00434 -0.00129 0.00332 24 3PY 0.00351 0.00205 0.00393 -0.00429 0.00192 25 3PZ 0.00242 0.00613 0.00131 0.00238 0.00302 26 4 H 1S -0.08916 0.08229 -0.11219 0.18540 -0.01233 27 2S -0.07221 0.08276 -0.11421 0.18873 -0.78161 28 3PX 0.00414 -0.00355 0.00439 -0.00111 -0.00332 29 3PY 0.00351 0.00205 0.00375 0.00444 0.00192 30 3PZ 0.00243 0.00613 0.00141 -0.00232 0.00302 31 5 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09867 32 2S 0.00000 -0.04231 0.00000 0.00000 0.12472 33 2PX -0.00002 0.00000 0.00644 -0.31267 0.00000 34 2PY 0.31682 0.00000 -0.31267 -0.00644 0.00000 35 2PZ 0.00000 -0.41136 0.00000 0.00000 -0.12529 36 3S 0.00000 -0.05805 0.00000 0.00000 1.58814 37 3PX -0.00001 0.00000 0.00289 -0.14037 0.00000 38 3PY 0.13684 0.00000 -0.14037 -0.00289 0.00000 39 3PZ 0.00000 -0.18566 0.00000 0.00000 -0.49075 40 4XX 0.00949 0.01018 -0.01341 -0.00028 -0.01366 41 4YY -0.00949 0.01018 0.01341 0.00028 -0.01366 42 4ZZ 0.00000 -0.01351 0.00000 0.00000 0.00061 43 4XY 0.00000 0.00000 0.00032 -0.01548 0.00000 44 4XZ 0.00000 0.00000 -0.00041 0.01971 0.00000 45 4YZ -0.00094 0.00000 0.01971 0.00041 0.00000 46 6 H 1S -0.17831 0.08229 0.21666 0.00446 -0.01233 47 2S -0.14441 0.08276 0.22055 0.00454 -0.78161 48 3PX 0.00000 0.00000 0.00013 -0.00636 0.00000 49 3PY -0.00366 0.00410 0.00372 0.00008 0.00383 50 3PZ -0.00485 -0.00613 0.00271 0.00006 -0.00302 51 7 H 1S 0.08916 0.08229 -0.11219 0.18540 -0.01233 52 2S 0.07221 0.08276 -0.11421 0.18873 -0.78161 53 3PX 0.00414 0.00355 -0.00439 0.00111 0.00332 54 3PY 0.00351 -0.00205 -0.00375 -0.00444 -0.00192 55 3PZ 0.00243 -0.00613 -0.00141 0.00232 -0.00302 56 8 H 1S 0.08914 0.08229 -0.10446 -0.18986 -0.01233 57 2S 0.07220 0.08276 -0.10634 -0.19328 -0.78161 58 3PX -0.00414 -0.00355 0.00434 0.00129 -0.00332 59 3PY 0.00351 -0.00205 -0.00393 0.00429 -0.00192 60 3PZ 0.00242 -0.00613 -0.00131 -0.00238 -0.00302 11 12 13 14 15 (A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V Eigenvalues -- 0.15612 0.16390 0.16390 0.19006 0.19006 1 1 C 1S -0.13186 0.00000 0.00000 0.00000 0.00000 2 2S 0.12602 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.29151 0.00002 0.00107 0.27403 4 2PY 0.00000 0.00002 -0.29151 -0.27403 0.00107 5 2PZ 0.03005 0.00000 0.00000 0.00000 0.00000 6 3S 2.30169 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.76063 0.00006 0.00493 1.26107 8 3PY 0.00000 0.00006 -0.76063 -1.26107 0.00493 9 3PZ -0.24951 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01088 0.00000 -0.00656 -0.01212 0.00005 11 4YY -0.01088 0.00000 0.00656 0.01212 -0.00005 12 4ZZ -0.01816 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00757 0.00000 0.00005 0.01400 14 4XZ 0.00000 -0.02144 0.00000 0.00004 0.01087 15 4YZ 0.00000 0.00000 0.02144 -0.01087 0.00004 16 2 H 1S -0.01585 -0.00001 0.09345 0.05326 -0.00021 17 2S -0.78918 -0.00010 1.18576 1.33849 -0.00523 18 3PX 0.00000 0.00506 0.00000 0.00004 0.01019 19 3PY -0.00424 0.00000 0.00162 0.00138 -0.00001 20 3PZ -0.00308 0.00000 0.00742 -0.00643 0.00003 21 3 H 1S -0.01585 0.08094 -0.04672 -0.02645 0.04623 22 2S -0.78918 1.02695 -0.59280 -0.66472 1.16178 23 3PX 0.00367 0.00005 0.00289 0.00502 0.00149 24 3PY 0.00212 -0.00289 -0.00339 -0.00732 -0.00498 25 3PZ -0.00308 0.00642 -0.00371 0.00319 -0.00558 26 4 H 1S -0.01585 -0.08093 -0.04673 -0.02681 -0.04602 27 2S -0.78918 -1.02685 -0.59296 -0.67378 -1.15655 28 3PX -0.00367 0.00005 -0.00289 -0.00501 0.00153 29 3PY 0.00212 0.00289 -0.00339 -0.00728 0.00504 30 3PZ -0.00308 -0.00642 -0.00371 0.00323 0.00555 31 5 C 1S 0.13186 0.00000 0.00000 0.00000 0.00000 32 2S -0.12602 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.29151 0.00002 -0.00107 -0.27403 34 2PY 0.00000 0.00002 -0.29151 0.27403 -0.00107 35 2PZ 0.03005 0.00000 0.00000 0.00000 0.00000 36 3S -2.30169 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.76063 0.00006 -0.00493 -1.26107 38 3PY 0.00000 0.00006 -0.76063 1.26107 -0.00493 39 3PZ -0.24951 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01088 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0.00000 0.00000 0.00000 0.00017 26 4 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 27 2S -0.00665 -0.02013 0.00026 0.00000 0.00000 28 3PX 0.00010 0.00026 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00011 -0.00172 0.00000 0.00000 0.00001 34 2PY -0.00004 -0.00057 0.00000 0.00000 0.00000 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00003 -0.00001 0.00008 37 3PX -0.00077 -0.00320 0.00000 0.00000 0.00003 38 3PY -0.00026 -0.00107 0.00000 0.00000 0.00001 39 3PZ -0.00320 -0.00953 -0.00003 -0.00001 0.00023 40 4XX 0.00001 0.00022 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00026 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00009 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00286 -0.00001 0.00000 -0.00002 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 52 2S -0.00054 -0.00286 0.00000 -0.00001 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 57 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21513 27 2S 0.11657 0.15912 28 3PX 0.00000 0.00000 0.00034 29 3PY 0.00000 0.00000 0.00000 0.00021 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00011 -0.00172 0.00000 0.00000 0.00001 34 2PY -0.00004 -0.00057 0.00000 0.00000 0.00000 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00003 -0.00001 0.00008 37 3PX -0.00077 -0.00320 0.00000 0.00000 0.00003 38 3PY -0.00026 -0.00107 0.00000 0.00000 0.00001 39 3PZ -0.00320 -0.00953 -0.00003 -0.00001 0.00023 40 4XX 0.00001 0.00022 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00026 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00009 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00286 -0.00001 0.00000 -0.00002 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 52 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 57 2S -0.00054 -0.00286 0.00000 -0.00001 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05086 32 2S -0.01223 0.30700 33 2PX 0.00000 0.00000 0.39636 34 2PY 0.00000 0.00000 0.00000 0.39636 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37785 36 3S -0.03140 0.21739 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09944 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09944 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09304 40 4XX -0.00111 -0.00575 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00575 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00512 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00175 0.02850 0.00000 0.08471 0.01174 47 2S -0.00110 0.01566 0.00000 0.05677 0.00761 48 3PX 0.00000 0.00000 0.00116 0.00000 0.00000 49 3PY -0.00021 0.00250 0.00000 0.00136 0.00083 50 3PZ -0.00003 0.00039 0.00000 0.00083 0.00041 51 7 H 1S -0.00175 0.02850 0.06354 0.02118 0.01174 52 2S -0.00110 0.01566 0.04257 0.01419 0.00761 53 3PX -0.00016 0.00188 0.00028 0.00103 0.00063 54 3PY -0.00005 0.00063 0.00103 0.00018 0.00021 55 3PZ -0.00003 0.00039 0.00062 0.00021 0.00041 56 8 H 1S -0.00175 0.02850 0.06354 0.02118 0.01174 57 2S -0.00110 0.01566 0.04257 0.01419 0.00761 58 3PX -0.00016 0.00188 0.00028 0.00103 0.00063 59 3PY -0.00005 0.00063 0.00103 0.00018 0.00021 60 3PZ -0.00003 0.00039 0.00062 0.00021 0.00041 36 37 38 39 40 36 3S 0.24334 37 3PX 0.00000 0.07688 38 3PY 0.00000 0.00000 0.07688 39 3PZ 0.00000 0.00000 0.00000 0.07186 40 4XX -0.00392 0.00000 0.00000 0.00000 0.00109 41 4YY -0.00392 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00353 0.00000 0.00000 0.00000 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03442 0.00000 0.05254 0.00706 -0.00111 47 2S 0.01893 0.00000 0.05513 0.00725 -0.00267 48 3PX 0.00000 0.00069 0.00000 0.00000 0.00000 49 3PY 0.00131 0.00000 0.00004 0.00018 -0.00003 50 3PZ 0.00022 0.00000 0.00018 0.00038 -0.00002 51 7 H 1S 0.03442 0.03941 0.01314 0.00706 0.00140 52 2S 0.01893 0.04135 0.01378 0.00725 0.00215 53 3PX 0.00098 -0.00003 0.00023 0.00013 0.00002 54 3PY 0.00033 0.00023 0.00030 0.00004 -0.00006 55 3PZ 0.00022 0.00014 0.00005 0.00038 -0.00002 56 8 H 1S 0.03442 0.03941 0.01314 0.00706 0.00140 57 2S 0.01893 0.04135 0.01378 0.00725 0.00215 58 3PX 0.00098 -0.00003 0.00023 0.00013 0.00002 59 3PY 0.00033 0.00023 0.00030 0.00004 -0.00006 60 3PZ 0.00022 0.00014 0.00005 0.00038 -0.00002 41 42 43 44 45 41 4YY 0.00109 42 4ZZ -0.00003 0.00114 43 4XY 0.00000 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00078 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 46 6 H 1S 0.00357 -0.00095 0.00000 0.00000 0.00176 47 2S 0.00406 -0.00142 0.00000 0.00000 0.00043 48 3PX 0.00000 0.00000 -0.00009 0.00003 0.00000 49 3PY 0.00002 -0.00008 0.00000 0.00000 0.00004 50 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 51 7 H 1S -0.00095 -0.00095 0.00201 0.00132 0.00044 52 2S -0.00122 -0.00142 0.00046 0.00032 0.00011 53 3PX -0.00006 -0.00006 0.00001 0.00001 0.00003 54 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 55 3PZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 56 8 H 1S -0.00095 -0.00095 0.00201 0.00132 0.00044 57 2S -0.00122 -0.00142 0.00046 0.00032 0.00011 58 3PX -0.00006 -0.00006 0.00001 0.00001 0.00003 59 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 60 3PZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 46 47 48 49 50 46 6 H 1S 0.21513 47 2S 0.11657 0.15912 48 3PX 0.00000 0.00000 0.00015 49 3PY 0.00000 0.00000 0.00000 0.00040 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 7 H 1S -0.00041 -0.00665 0.00005 0.00006 0.00000 52 2S -0.00665 -0.02013 0.00020 0.00006 0.00000 53 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 54 3PY 0.00010 0.00033 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00041 -0.00665 0.00005 0.00006 0.00000 57 2S -0.00665 -0.02013 0.00020 0.00006 0.00000 58 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 59 3PY 0.00010 0.00033 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21513 52 2S 0.11657 0.15912 53 3PX 0.00000 0.00000 0.00034 54 3PY 0.00000 0.00000 0.00000 0.00021 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 56 8 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 57 2S -0.00665 -0.02013 0.00026 0.00000 0.00000 58 3PX 0.00010 0.00026 0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21513 57 2S 0.11657 0.15912 58 3PX 0.00000 0.00000 0.00034 59 3PY 0.00000 0.00000 0.00000 0.00021 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68455 3 2PX 0.71080 4 2PY 0.71080 5 2PZ 0.68702 6 3S 0.61371 7 3PX 0.33086 8 3PY 0.33086 9 3PZ 0.26157 10 4XX -0.00989 11 4YY -0.00989 12 4ZZ -0.00662 13 4XY 0.00571 14 4XZ 0.00662 15 4YZ 0.00662 16 2 H 1S 0.53091 17 2S 0.35240 18 3PX 0.00241 19 3PY 0.00653 20 3PZ 0.00288 21 3 H 1S 0.53091 22 2S 0.35240 23 3PX 0.00550 24 3PY 0.00344 25 3PZ 0.00288 26 4 H 1S 0.53091 27 2S 0.35240 28 3PX 0.00550 29 3PY 0.00344 30 3PZ 0.00288 31 5 C 1S 1.99190 32 2S 0.68455 33 2PX 0.71080 34 2PY 0.71080 35 2PZ 0.68702 36 3S 0.61371 37 3PX 0.33086 38 3PY 0.33086 39 3PZ 0.26157 40 4XX -0.00989 41 4YY -0.00989 42 4ZZ -0.00662 43 4XY 0.00571 44 4XZ 0.00662 45 4YZ 0.00662 46 6 H 1S 0.53091 47 2S 0.35240 48 3PX 0.00241 49 3PY 0.00653 50 3PZ 0.00288 51 7 H 1S 0.53091 52 2S 0.35240 53 3PX 0.00550 54 3PY 0.00344 55 3PZ 0.00288 56 8 H 1S 0.53091 57 2S 0.35240 58 3PX 0.00550 59 3PY 0.00344 60 3PZ 0.00288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871473 0.391216 0.391216 0.391216 0.373921 -0.034810 2 H 0.391216 0.608123 -0.033111 -0.033111 -0.034810 0.004852 3 H 0.391216 -0.033111 0.608123 -0.033111 -0.034810 -0.004016 4 H 0.391216 -0.033111 -0.033111 0.608123 -0.034810 -0.004016 5 C 0.373921 -0.034810 -0.034810 -0.034810 4.871473 0.391216 6 H -0.034810 0.004852 -0.004016 -0.004016 0.391216 0.608123 7 H -0.034810 -0.004016 -0.004016 0.004852 0.391216 -0.033111 8 H -0.034810 -0.004016 0.004852 -0.004016 0.391216 -0.033111 7 8 1 C -0.034810 -0.034810 2 H -0.004016 -0.004016 3 H -0.004016 0.004852 4 H 0.004852 -0.004016 5 C 0.391216 0.391216 6 H -0.033111 -0.033111 7 H 0.608123 -0.033111 8 H -0.033111 0.608123 Mulliken charges: 1 1 C -0.314613 2 H 0.104871 3 H 0.104871 4 H 0.104871 5 C -0.314613 6 H 0.104871 7 H 0.104871 8 H 0.104871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 APT charges: 1 1 C 0.106053 2 H -0.035352 3 H -0.035351 4 H -0.035351 5 C 0.106053 6 H -0.035352 7 H -0.035351 8 H -0.035351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 5 C -0.000002 Electronic spatial extent (au): = 109.5938 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= -14.7255 YY= -14.7255 ZZ= -15.1773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1506 YY= 0.1506 ZZ= -0.3012 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8640 YYYY= -28.8640 ZZZZ= -92.5539 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2059 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6213 XXZZ= -19.2009 YYZZ= -19.2009 XXYZ= -1.2059 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.213362197385D+01 E-N=-2.681004540624D+02 KE= 7.898607833487D+01 Symmetry AG KE= 3.892757965353D+01 Symmetry BG KE= 2.081615819811D+00 Symmetry AU KE= 1.810881376042D+00 Symmetry BU KE= 3.616600148549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.172649 15.880885 2 (A2U)--O -10.172437 15.886347 3 (A1G)--O -0.747645 1.324754 4 (A2U)--O -0.611920 1.291213 5 (EU)--O -0.429407 0.905441 6 (EU)--O -0.429407 0.905441 7 (A1G)--O -0.363134 1.217343 8 (EG)--O -0.339157 1.040808 9 (EG)--O -0.339157 1.040808 10 (A1G)--V 0.104977 0.889168 11 (A2U)--V 0.156122 1.166654 12 (EU)--V 0.163897 0.899587 13 (EU)--V 0.163897 0.899587 14 (EG)--V 0.190061 0.847269 15 (EG)--V 0.190061 0.847269 16 (A2U)--V 0.242027 1.309930 17 (A1G)--V 0.508037 1.581453 18 (EU)--V 0.539512 1.556930 19 (EU)--V 0.539512 1.556930 20 (EG)--V 0.619203 1.832286 21 (EG)--V 0.619203 1.832286 22 (A2U)--V 0.666099 2.685495 23 (EU)--V 0.866402 2.428726 24 (EU)--V 0.866402 2.428726 25 (A1G)--V 0.881569 2.573539 26 (EG)--V 0.894765 2.356369 27 (EG)--V 0.894765 2.356369 28 (A2U)--V 0.953519 2.669820 29 (A1G)--V 1.064819 1.888791 30 (EU)--V 1.327845 2.338414 31 (EU)--V 1.327845 2.338414 32 (A2U)--V 1.440619 2.305151 33 (EG)--V 1.678427 2.628827 34 (EG)--V 1.678427 2.628827 35 (A1G)--V 1.860978 3.185165 36 (A1U)--V 2.057415 2.841316 37 (A2G)--V 2.057860 2.841724 38 (EU)--V 2.065073 3.182424 39 (EU)--V 2.065073 3.182424 40 (EG)--V 2.087334 3.184964 41 (EG)--V 2.087334 3.184964 42 (EU)--V 2.266331 3.073717 43 (EU)--V 2.266331 3.073717 44 (A2U)--V 2.338374 3.594000 45 (EG)--V 2.479628 3.424802 46 (EG)--V 2.479628 3.424802 47 (A1G)--V 2.689926 3.544326 48 (A2U)--V 2.774078 3.894444 49 (EU)--V 2.799304 3.777516 50 (EU)--V 2.799304 3.777516 51 (EG)--V 2.906035 3.944696 52 (EG)--V 2.906035 3.944696 53 (A1G)--V 3.146273 4.796993 54 (A2U)--V 3.237262 4.920938 55 (EG)--V 3.396726 4.970024 56 (EG)--V 3.396726 4.970024 57 (EU)--V 3.521074 5.151266 58 (EU)--V 3.521074 5.151266 59 (A1G)--V 4.321127 9.967247 60 (A2U)--V 4.579605 10.077437 Total kinetic energy from orbitals= 7.898607833487D+01 Exact polarizability: 22.823 0.000 22.822 0.000 0.000 24.497 Approx polarizability: 29.612 0.000 29.612 0.000 0.000 28.571 ******************************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: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.04546 2 C 1 S Val( 2S) 1.10973 -0.25271 3 C 1 S Ryd( 3S) 0.00035 1.22146 4 C 1 S Ryd( 4S) 0.00001 4.34266 5 C 1 px Val( 2p) 1.24227 -0.06946 6 C 1 px Ryd( 3p) 0.00095 0.62574 7 C 1 py Val( 2p) 1.24227 -0.06946 8 C 1 py Ryd( 3p) 0.00095 0.62574 9 C 1 pz Val( 2p) 1.08752 -0.06208 10 C 1 pz Ryd( 3p) 0.00067 0.54862 11 C 1 dxy Ryd( 3d) 0.00054 2.36191 12 C 1 dxz Ryd( 3d) 0.00055 2.20938 13 C 1 dyz Ryd( 3d) 0.00055 2.20938 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.36191 15 C 1 dz2 Ryd( 3d) 0.00059 2.35923 16 H 2 S Val( 1S) 0.76955 0.09316 17 H 2 S Ryd( 2S) 0.00093 0.65410 18 H 2 px Ryd( 2p) 0.00009 2.32398 19 H 2 py Ryd( 2p) 0.00031 2.92606 20 H 2 pz Ryd( 2p) 0.00012 2.39358 21 H 3 S Val( 1S) 0.76955 0.09316 22 H 3 S Ryd( 2S) 0.00093 0.65410 23 H 3 px Ryd( 2p) 0.00025 2.77554 24 H 3 py Ryd( 2p) 0.00014 2.47450 25 H 3 pz Ryd( 2p) 0.00012 2.39358 26 H 4 S Val( 1S) 0.76955 0.09316 27 H 4 S Ryd( 2S) 0.00093 0.65410 28 H 4 px Ryd( 2p) 0.00025 2.77554 29 H 4 py Ryd( 2p) 0.00014 2.47450 30 H 4 pz Ryd( 2p) 0.00012 2.39358 31 C 5 S Cor( 1S) 1.99950 -10.04546 32 C 5 S Val( 2S) 1.10973 -0.25271 33 C 5 S Ryd( 3S) 0.00035 1.22146 34 C 5 S Ryd( 4S) 0.00001 4.34266 35 C 5 px Val( 2p) 1.24227 -0.06946 36 C 5 px Ryd( 3p) 0.00095 0.62574 37 C 5 py Val( 2p) 1.24227 -0.06946 38 C 5 py Ryd( 3p) 0.00095 0.62574 39 C 5 pz Val( 2p) 1.08752 -0.06208 40 C 5 pz Ryd( 3p) 0.00067 0.54862 41 C 5 dxy Ryd( 3d) 0.00054 2.36191 42 C 5 dxz Ryd( 3d) 0.00055 2.20938 43 C 5 dyz Ryd( 3d) 0.00055 2.20938 44 C 5 dx2y2 Ryd( 3d) 0.00054 2.36191 45 C 5 dz2 Ryd( 3d) 0.00059 2.35923 46 H 6 S Val( 1S) 0.76955 0.09316 47 H 6 S Ryd( 2S) 0.00093 0.65410 48 H 6 px Ryd( 2p) 0.00009 2.32398 49 H 6 py Ryd( 2p) 0.00031 2.92606 50 H 6 pz Ryd( 2p) 0.00012 2.39358 51 H 7 S Val( 1S) 0.76955 0.09316 52 H 7 S Ryd( 2S) 0.00093 0.65410 53 H 7 px Ryd( 2p) 0.00025 2.77554 54 H 7 py Ryd( 2p) 0.00014 2.47450 55 H 7 pz Ryd( 2p) 0.00012 2.39358 56 H 8 S Val( 1S) 0.76955 0.09316 57 H 8 S Ryd( 2S) 0.00093 0.65410 58 H 8 px Ryd( 2p) 0.00025 2.77554 59 H 8 py Ryd( 2p) 0.00014 2.47450 60 H 8 pz Ryd( 2p) 0.00012 2.39358 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68700 1.99950 4.68178 0.00572 6.68700 H 2 0.22900 0.00000 0.76955 0.00145 0.77100 H 3 0.22900 0.00000 0.76955 0.00145 0.77100 H 4 0.22900 0.00000 0.76955 0.00145 0.77100 C 5 -0.68700 1.99950 4.68178 0.00572 6.68700 H 6 0.22900 0.00000 0.76955 0.00145 0.77100 H 7 0.22900 0.00000 0.76955 0.00145 0.77100 H 8 0.22900 0.00000 0.76955 0.00145 0.77100 ======================================================================= * Total * 0.00000 3.99900 13.98085 0.02015 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98085 ( 99.8632% of 14) Natural Minimal Basis 17.97985 ( 99.8881% of 18) Natural Rydberg Basis 0.02015 ( 0.1119% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.11)2p( 3.57) H 6 1S( 0.77) H 7 1S( 0.77) H 8 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 17.94364 0.05636 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94463 ( 99.605% of 14) ================== ============================ Total Lewis 17.94364 ( 99.687% of 18) ----------------------------------------------------- Valence non-Lewis 0.04440 ( 0.247% of 18) Rydberg non-Lewis 0.01197 ( 0.066% of 18) ================== ============================ Total non-Lewis 0.05636 ( 0.313% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) C 1 - H 2 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.0000 0.0000 0.8162 -0.0076 0.3057 0.0090 0.0000 0.0000 0.0133 -0.0170 -0.0069 ( 38.44%) 0.6200* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 -0.0194 -0.0080 2. (1.99121) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 -0.7068 0.0065 -0.4081 0.0038 0.3057 0.0090 0.0147 -0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0168 0.0097 -0.0080 3. (1.99121) BD ( 1) C 1 - H 4 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.7068 -0.0065 -0.4081 0.0038 0.3057 0.0090 -0.0147 0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0168 0.0097 -0.0080 4. (1.99735) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) 0.7071* C 5 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 5. (1.99121) BD ( 1) C 5 - H 6 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.0000 0.0000 0.8162 -0.0076 0.3057 0.0090 0.0000 0.0000 -0.0133 0.0170 0.0069 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0000 -0.0194 -0.0080 6. (1.99121) BD ( 1) C 5 - H 7 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 -0.7068 0.0065 0.4081 -0.0038 -0.3057 -0.0090 -0.0147 0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0168 -0.0097 0.0080 7. (1.99121) BD ( 1) C 5 - H 8 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.7068 -0.0065 0.4081 -0.0038 -0.3057 -0.0090 0.0147 -0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0168 -0.0097 0.0080 8. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00115) RY*( 1) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 0.1287 -0.4707 0.0000 0.0000 0.0000 11. (0.00115) RY*( 2) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 -0.4707 0.1287 0.0000 12. (0.00027) RY*( 3) C 1 s( 2.41%)p40.37( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0807 0.1325 0.0000 0.0000 0.0000 0.0000 0.0197 -0.9868 0.0000 0.0000 0.0000 0.0000 0.0405 13. (0.00008) RY*( 4) C 1 s( 95.19%)p 0.00( 0.25%)d 0.05( 4.56%) 14. (0.00000) RY*( 5) C 1 s( 97.25%)p 0.02( 2.33%)d 0.00( 0.43%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.17%)d45.05( 97.83%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.32%)d74.51( 98.68%) 19. (0.00000) RY*(10) C 1 s( 5.13%)p 0.02( 0.08%)d18.48( 94.79%) 20. (0.00095) RY*( 1) H 2 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0000 0.0320 -0.1114 21. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00007) RY*( 3) H 2 s( 1.33%)p74.10( 98.67%) 23. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0278 -0.0160 -0.1114 25. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00007) RY*( 3) H 3 s( 1.33%)p74.10( 98.67%) 27. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0278 -0.0160 -0.1114 29. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00007) RY*( 3) H 4 s( 1.33%)p74.10( 98.67%) 31. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 32. (0.00115) RY*( 1) C 5 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 -0.1287 0.4707 0.0000 0.0000 0.0000 33. (0.00115) RY*( 2) C 5 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 0.4707 -0.1287 0.0000 34. (0.00027) RY*( 3) C 5 s( 2.41%)p40.37( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0807 0.1325 0.0000 0.0000 0.0000 0.0000 -0.0197 0.9868 0.0000 0.0000 0.0000 0.0000 0.0405 35. (0.00008) RY*( 4) C 5 s( 95.19%)p 0.00( 0.25%)d 0.05( 4.56%) 36. (0.00000) RY*( 5) C 5 s( 97.25%)p 0.02( 2.33%)d 0.00( 0.43%) 37. (0.00000) RY*( 6) C 5 s( 0.00%)p 1.00( 2.17%)d45.05( 97.83%) 38. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 39. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 40. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.32%)d74.51( 98.68%) 41. (0.00000) RY*(10) C 5 s( 5.13%)p 0.02( 0.08%)d18.48( 94.79%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0000 -0.0320 0.1114 43. (0.00009) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 1.33%)p74.10( 98.67%) 45. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 46. (0.00095) RY*( 1) H 7 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0278 0.0160 0.1114 47. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 1.33%)p74.10( 98.67%) 49. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 50. (0.00095) RY*( 1) H 8 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0278 0.0160 0.1114 51. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 1.33%)p74.10( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00715) BD*( 1) C 1 - H 2 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.0000 0.0000 -0.8162 0.0076 -0.3057 -0.0090 0.0000 0.0000 -0.0133 0.0170 0.0069 ( 61.56%) -0.7846* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0000 0.0194 0.0080 55. (0.00715) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.7068 -0.0065 0.4081 -0.0038 -0.3057 -0.0090 -0.0147 0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0168 -0.0097 0.0080 56. (0.00715) BD*( 1) C 1 - H 4 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.7068 0.0065 0.4081 -0.0038 -0.3057 -0.0090 0.0147 -0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0168 -0.0097 0.0080 57. (0.00151) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) -0.7071* C 5 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 58. (0.00715) BD*( 1) C 5 - H 6 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.0000 0.0000 -0.8162 0.0076 -0.3057 -0.0090 0.0000 0.0000 0.0133 -0.0170 -0.0069 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 0.0194 0.0080 59. (0.00715) BD*( 1) C 5 - H 7 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.7068 -0.0065 -0.4081 0.0038 0.3057 0.0090 0.0147 -0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0168 0.0097 -0.0080 60. (0.00715) BD*( 1) C 5 - H 8 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.7068 0.0065 -0.4081 0.0038 0.3057 0.0090 -0.0147 0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0168 0.0097 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 33. RY*( 2) C 5 0.61 1.53 0.027 1. BD ( 1) C 1 - H 2 / 58. BD*( 1) C 5 - H 6 2.71 0.95 0.045 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 5 - H 8 2.71 0.95 0.045 3. BD ( 1) C 1 - H 4 / 59. BD*( 1) C 5 - H 7 2.71 0.95 0.045 5. BD ( 1) C 5 - H 6 / 11. RY*( 2) C 1 0.61 1.53 0.027 5. BD ( 1) C 5 - H 6 / 54. BD*( 1) C 1 - H 2 2.71 0.95 0.045 6. BD ( 1) C 5 - H 7 / 56. BD*( 1) C 1 - H 4 2.71 0.95 0.045 7. BD ( 1) C 5 - H 8 / 55. BD*( 1) C 1 - H 3 2.71 0.95 0.045 8. CR ( 1) C 1 / 34. RY*( 3) C 5 1.25 10.66 0.103 9. CR ( 1) C 5 / 12. RY*( 3) C 1 1.25 10.66 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - H 2 1.99121 -0.48352 58(v),33(v) 2. BD ( 1) C 1 - H 3 1.99121 -0.48352 60(v) 3. BD ( 1) C 1 - H 4 1.99121 -0.48352 59(v) 4. BD ( 1) C 1 - C 5 1.99735 -0.58312 5. BD ( 1) C 5 - H 6 1.99121 -0.48352 54(v),11(v) 6. BD ( 1) C 5 - H 7 1.99121 -0.48352 56(v) 7. BD ( 1) C 5 - H 8 1.99121 -0.48352 55(v) 8. CR ( 1) C 1 1.99950 -10.04526 34(v) 9. CR ( 1) C 5 1.99950 -10.04526 12(v) 10. RY*( 1) C 1 0.00115 1.04677 11. RY*( 2) C 1 0.00115 1.04677 12. RY*( 3) C 1 0.00027 0.61893 13. RY*( 4) C 1 0.00008 1.49767 14. RY*( 5) C 1 0.00000 4.04057 15. RY*( 6) C 1 0.00000 2.30340 16. RY*( 7) C 1 0.00000 1.84163 17. RY*( 8) C 1 0.00000 1.85442 18. RY*( 9) C 1 0.00000 2.29061 19. RY*( 10) C 1 0.00000 2.30604 20. RY*( 1) H 2 0.00095 0.67825 21. RY*( 2) H 2 0.00009 2.32398 22. RY*( 3) H 2 0.00007 2.27959 23. RY*( 4) H 2 0.00001 3.01119 24. RY*( 1) H 3 0.00095 0.67825 25. RY*( 2) H 3 0.00009 2.32398 26. RY*( 3) H 3 0.00007 2.27959 27. RY*( 4) H 3 0.00001 3.01119 28. RY*( 1) H 4 0.00095 0.67825 29. RY*( 2) H 4 0.00009 2.32398 30. RY*( 3) H 4 0.00007 2.27959 31. RY*( 4) H 4 0.00001 3.01119 32. RY*( 1) C 5 0.00115 1.04677 33. RY*( 2) C 5 0.00115 1.04677 34. RY*( 3) C 5 0.00027 0.61893 35. RY*( 4) C 5 0.00008 1.49767 36. RY*( 5) C 5 0.00000 4.04057 37. RY*( 6) C 5 0.00000 2.30340 38. RY*( 7) C 5 0.00000 1.84163 39. RY*( 8) C 5 0.00000 1.85442 40. RY*( 9) C 5 0.00000 2.29061 41. RY*( 10) C 5 0.00000 2.30604 42. RY*( 1) H 6 0.00095 0.67825 43. RY*( 2) H 6 0.00009 2.32398 44. RY*( 3) H 6 0.00007 2.27959 45. RY*( 4) H 6 0.00001 3.01119 46. RY*( 1) H 7 0.00095 0.67825 47. RY*( 2) H 7 0.00009 2.32398 48. RY*( 3) H 7 0.00007 2.27959 49. RY*( 4) H 7 0.00001 3.01119 50. RY*( 1) H 8 0.00095 0.67825 51. RY*( 2) H 8 0.00009 2.32398 52. RY*( 3) H 8 0.00007 2.27959 53. RY*( 4) H 8 0.00001 3.01119 54. BD*( 1) C 1 - H 2 0.00715 0.46718 55. BD*( 1) C 1 - H 3 0.00715 0.46718 56. BD*( 1) C 1 - H 4 0.00715 0.46718 57. BD*( 1) C 1 - C 5 0.00151 0.39902 58. BD*( 1) C 5 - H 6 0.00715 0.46718 59. BD*( 1) C 5 - H 7 0.00715 0.46718 60. BD*( 1) C 5 - H 8 0.00715 0.46718 ------------------------------- Total Lewis 17.94364 ( 99.6869%) Valence non-Lewis 0.04440 ( 0.2466%) Rydberg non-Lewis 0.01197 ( 0.0665%) ------------------------------- Total unit 1 18.00000 (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 --- -19.6066 -19.5354 -0.0073 -0.0068 -0.0043 26.3240 Low frequencies --- 313.5371 827.7636 827.7638 Diagonal vibrational polarizability: 0.4565943 0.4565456 0.1694410 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 A1U EU EU Frequencies -- 313.5371 827.7636 827.7638 Red. masses -- 1.0078 1.0579 1.0579 Frc consts -- 0.0584 0.4271 0.4271 IR Inten -- 0.0000 4.6311 4.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.00 2 1 0.41 0.00 0.00 -0.22 0.00 0.00 0.00 0.16 -0.51 3 1 -0.20 0.35 0.00 -0.17 0.03 -0.44 -0.03 0.21 0.25 4 1 -0.20 -0.35 0.00 -0.17 -0.03 0.44 0.03 0.21 0.25 5 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.00 6 1 0.41 0.00 0.00 -0.22 0.00 0.00 0.00 0.16 -0.51 7 1 -0.20 -0.35 0.00 -0.17 -0.03 0.44 0.03 0.21 0.25 8 1 -0.20 0.35 0.00 -0.17 0.03 -0.44 -0.03 0.21 0.25 4 5 6 A1G EG EG Frequencies -- 1005.4835 1225.9372 1225.9402 Red. masses -- 3.2501 1.4672 1.4672 Frc consts -- 1.9359 1.2992 1.2992 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 0.32 0.00 0.14 0.00 0.14 0.00 0.00 2 1 0.00 -0.01 0.36 0.00 -0.06 0.50 -0.26 0.00 0.00 3 1 0.01 0.01 0.36 0.09 -0.21 -0.25 -0.11 0.09 -0.43 4 1 -0.01 0.01 0.36 -0.09 -0.21 -0.25 -0.11 -0.09 0.43 5 6 0.00 0.00 -0.32 0.00 -0.14 0.00 -0.14 0.00 0.00 6 1 0.00 0.01 -0.36 0.00 0.06 -0.50 0.26 0.00 0.00 7 1 0.01 -0.01 -0.36 0.09 0.21 0.25 0.11 0.09 -0.43 8 1 -0.01 -0.01 -0.36 -0.09 0.21 0.25 0.11 -0.09 0.43 7 8 9 A2U A1G EG Frequencies -- 1418.1054 1440.4404 1516.8448 Red. masses -- 1.1979 1.2568 1.0187 Frc consts -- 1.4194 1.5364 1.3810 IR Inten -- 0.1425 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.02 0.00 0.00 2 1 0.00 0.17 -0.37 0.00 -0.17 0.36 0.49 0.00 0.00 3 1 -0.14 -0.08 -0.37 0.15 0.09 0.36 0.03 -0.26 -0.25 4 1 0.14 -0.08 -0.37 -0.15 0.09 0.36 0.03 0.26 0.25 5 6 0.00 0.00 0.09 0.00 0.00 0.11 0.02 0.00 0.00 6 1 0.00 0.17 -0.37 0.00 0.17 -0.36 -0.49 0.00 0.00 7 1 0.14 -0.08 -0.37 0.15 -0.09 -0.36 -0.03 -0.26 -0.25 8 1 -0.14 -0.08 -0.37 -0.15 -0.09 -0.36 -0.03 0.26 0.25 10 11 12 EG EU EU Frequencies -- 1516.8455 1521.5102 1521.5121 Red. masses -- 1.0187 1.0617 1.0617 Frc consts -- 1.3810 1.4481 1.4481 IR Inten -- 0.0000 6.8789 6.8811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 2 1 0.00 -0.12 0.29 0.52 0.00 0.00 0.00 0.12 -0.23 3 1 -0.26 0.34 -0.14 0.04 -0.28 -0.20 0.28 -0.36 0.11 4 1 0.26 0.34 -0.14 0.04 0.28 0.20 -0.28 -0.36 0.11 5 6 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 6 1 0.00 0.12 -0.29 0.52 0.00 0.00 0.00 0.12 -0.23 7 1 -0.26 -0.34 0.14 0.04 0.28 0.20 -0.28 -0.36 0.11 8 1 0.26 -0.34 0.14 0.04 -0.28 -0.20 0.28 -0.36 0.11 13 14 15 A1G A2U EG Frequencies -- 3042.5896 3043.7251 3098.0285 Red. masses -- 1.0369 1.0344 1.1019 Frc consts -- 5.6553 5.6459 6.2313 IR Inten -- 0.0000 57.6739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 -0.07 0.00 2 1 0.00 -0.38 -0.14 0.00 0.38 0.14 0.00 0.54 0.20 3 1 0.33 0.19 -0.14 -0.33 -0.19 0.14 0.24 0.12 -0.10 4 1 -0.33 0.19 -0.14 0.33 -0.19 0.14 -0.24 0.12 -0.10 5 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.07 0.00 6 1 0.00 0.38 0.14 0.00 0.38 0.14 0.00 -0.54 -0.20 7 1 0.33 -0.19 0.14 0.33 -0.19 0.14 0.24 -0.12 0.10 8 1 -0.33 -0.19 0.14 -0.33 -0.19 0.14 -0.24 -0.12 0.10 16 17 18 EG EU EU Frequencies -- 3098.0286 3121.9304 3121.9322 Red. masses -- 1.1019 1.1030 1.1030 Frc consts -- 6.2313 6.3339 6.3339 IR Inten -- 0.0000 70.5291 70.5213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 2 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 3 1 0.40 0.24 -0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 4 1 0.40 -0.24 0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 5 6 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 6 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 7 1 -0.40 0.24 -0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 8 1 -0.40 -0.24 0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.45753 90.66898 90.66898 X 0.00000 0.88047 -0.47410 Y 0.00000 0.47410 0.88047 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.85678 0.95528 0.95528 Rotational constants (GHZ): 80.36239 19.90473 19.90473 Zero-point vibrational energy 196713.4 (Joules/Mol) 47.01564 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 451.11 1190.97 1190.97 1446.66 1763.85 (Kelvin) 1763.85 2040.33 2072.47 2182.40 2182.40 2189.11 2189.11 4377.60 4379.24 4457.37 4457.37 4491.76 4491.76 Zero-point correction= 0.074924 (Hartree/Particle) Thermal correction to Energy= 0.078399 Thermal correction to Enthalpy= 0.079344 Thermal correction to Gibbs Free Energy= 0.053505 Sum of electronic and zero-point Energies= -79.763814 Sum of electronic and thermal Energies= -79.760339 Sum of electronic and thermal Enthalpies= -79.759395 Sum of electronic and thermal Free Energies= -79.785233 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.196 10.043 54.381 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.291 Vibrational 47.419 4.081 1.956 Vibration 1 0.701 1.648 1.344 Q Log10(Q) Ln(Q) Total Bot 0.245067D-24 -24.610716 -56.668268 Total V=0 0.711124D+10 9.851946 22.684943 Vib (Bot) 0.466975D-34 -34.330707 -79.049374 Vib (Bot) 1 0.601853D+00 -0.220510 -0.507742 Vib (V=0) 0.135505D+01 0.131955 0.303837 Vib (V=0) 1 0.128245D+01 0.108040 0.248772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.810653D+03 2.908835 6.697840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000014432 2 1 0.000060206 -0.000034760 -0.000030439 3 1 0.000000000 0.000069520 -0.000030439 4 1 -0.000060206 -0.000034760 -0.000030439 5 6 0.000000000 0.000000000 -0.000014432 6 1 -0.000060206 0.000034760 0.000030439 7 1 0.000060206 0.000034760 0.000030439 8 1 0.000000000 -0.000069520 0.000030439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069520 RMS 0.000038174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00375 0.03049 0.03049 0.06299 0.08555 Eigenvalues --- 0.08555 0.10868 0.10868 0.13956 0.13956 Eigenvalues --- 0.15368 0.26745 0.46477 0.68225 0.68225 Eigenvalues --- 0.76146 0.79542 0.79542 Angle between quadratic step and forces= 30.67 degrees. ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.44575 0.00001 0.00000 -0.00012 -0.00012 1.44563 X2 -1.66895 0.00006 0.00000 0.00017 0.00017 -1.66878 Y2 0.96357 -0.00003 0.00000 -0.00010 -0.00010 0.96347 Z2 2.20031 -0.00003 0.00000 -0.00021 -0.00021 2.20009 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.92714 0.00007 0.00000 0.00020 0.00020 -1.92694 Z3 2.20031 -0.00003 0.00000 -0.00021 -0.00021 2.20009 X4 1.66895 -0.00006 0.00000 -0.00017 -0.00017 1.66878 Y4 0.96357 -0.00003 0.00000 -0.00010 -0.00010 0.96347 Z4 2.20031 -0.00003 0.00000 -0.00021 -0.00021 2.20009 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -1.44575 -0.00001 0.00000 0.00012 0.00012 -1.44563 X6 1.66895 -0.00006 0.00000 -0.00017 -0.00017 1.66878 Y6 -0.96357 0.00003 0.00000 0.00010 0.00010 -0.96347 Z6 -2.20031 0.00003 0.00000 0.00021 0.00021 -2.20009 X7 -1.66895 0.00006 0.00000 0.00017 0.00017 -1.66878 Y7 -0.96357 0.00003 0.00000 0.00010 0.00010 -0.96347 Z7 -2.20031 0.00003 0.00000 0.00021 0.00021 -2.20009 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 1.92714 -0.00007 0.00000 -0.00020 -0.00020 1.92694 Z8 -2.20031 0.00003 0.00000 0.00021 0.00021 -2.20009 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.867030D-08 Optimization completed. -- Stationary point found. 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:25:28 2019.