Entering Link 1 = C:\G03W\l1.exe PID= 348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\H_Triplet_Freq.chk ------------------------------------------------------------- # freq rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo) ------------------------------------------------------------- 1/10=4,30=1,38=11,57=2/1,3,6; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6,69=2/1; 5/5=2,38=5/2; 6/7=3,12=2,28=1/1,7; 7//1,2,3,16; 1/38=10/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3,69=2/1; 5/5=2,23=1,38=5/2; 6/7=2,8=2,9=2,10=2,12=2,28=1/1,7; 7/7=1/1,2,3,16; 1/38=10/6(-5); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C 0. 0. 0.10512 H 0. 0.99523 -0.31535 H 0. -0.99523 -0.31535 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 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Numerical evaluation of force-constants. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.105116 2 1 0 0.000000 0.995232 -0.315347 3 1 0 0.000000 -0.995232 -0.315347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080405 0.000000 3 H 1.080405 1.990464 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.105116 2 1 0 0.000000 0.995232 -0.315347 3 1 0 0.000000 -0.995232 -0.315347 --------------------------------------------------------------------- Rotational constants (GHZ): 1656.4505992 253.1356977 219.5799052 Standard basis: 6-311++G(d,p) (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1433966106 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 17 2 6 11 NBsUse= 36 1.00D-06 NBFU= 17 2 6 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218111. SCF Done: E(ROB+HF-LYP) = -39.1641805720 A.U. after 12 cycles Convg = 0.9329D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.20111 -0.63343 -0.44763 -0.12408 -0.10303 Alpha virt. eigenvalues -- 0.00025 0.03177 0.07269 0.07636 0.10973 Alpha virt. eigenvalues -- 0.11295 0.14334 0.19087 0.42492 0.48165 Alpha virt. eigenvalues -- 0.54483 0.55216 0.65090 0.75885 1.01778 Alpha virt. eigenvalues -- 1.19935 1.22756 1.30143 1.49794 1.68751 Alpha virt. eigenvalues -- 1.79042 1.88696 2.01505 2.36733 2.49995 Alpha virt. eigenvalues -- 2.55509 2.64262 2.70798 2.90023 3.64730 Alpha virt. eigenvalues -- 23.77375 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -10.20111 -0.63343 -0.44763 -0.12408 -0.10303 1 1 C 1S 0.56307 -0.10910 0.00000 -0.04441 0.00000 2 2S 0.46359 -0.17024 0.00000 -0.07270 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28031 4 2PY 0.00000 0.00000 0.21236 0.00000 0.00000 5 2PZ 0.00005 -0.05249 0.00000 0.25755 0.00000 6 3S 0.01733 0.45972 0.00000 0.22166 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.43164 8 3PY 0.00000 0.00000 0.28262 0.00000 0.00000 9 3PZ -0.00287 -0.07155 0.00000 0.39503 0.00000 10 4S -0.00647 0.31946 0.00000 0.30836 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.43570 12 4PY 0.00000 0.00000 0.15565 0.00000 0.00000 13 4PZ 0.00027 -0.04169 0.00000 0.35800 0.00000 14 5S 0.00326 -0.03023 0.00000 0.05593 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.07596 16 5PY 0.00000 0.00000 -0.00848 0.00000 0.00000 17 5PZ -0.00008 0.00038 0.00000 0.04588 0.00000 18 6D 0 -0.00118 -0.00539 0.00000 0.00432 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00135 20 6D-1 0.00000 0.00000 -0.01926 0.00000 0.00000 21 6D+2 -0.00289 -0.01745 0.00000 0.01392 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S -0.00016 0.11622 0.15629 -0.05203 0.00000 24 2S -0.00450 0.14010 0.22457 -0.09139 0.00000 25 3S 0.00315 0.02023 0.08191 -0.07130 0.00000 26 4S -0.00189 0.01569 0.02056 -0.01004 0.00000 27 5PX 0.00000 0.00000 0.00000 0.00000 0.02342 28 5PY 0.00266 -0.01729 -0.01498 0.00679 0.00000 29 5PZ -0.00140 0.00323 0.01157 0.01776 0.00000 30 3 H 1S -0.00016 0.11622 -0.15629 -0.05203 0.00000 31 2S -0.00450 0.14010 -0.22457 -0.09139 0.00000 32 3S 0.00315 0.02023 -0.08191 -0.07130 0.00000 33 4S -0.00189 0.01569 -0.02056 -0.01004 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.02342 35 5PY -0.00266 0.01729 -0.01498 -0.00679 0.00000 36 5PZ -0.00140 0.00323 -0.01157 0.01776 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V EIGENVALUES -- 0.00025 0.03177 0.07269 0.07636 0.10973 1 1 C 1S -0.03604 0.00000 0.01434 0.00000 -0.00117 2 2S -0.05939 0.00000 0.02262 0.00000 -0.00007 3 2PX 0.00000 0.00000 0.00000 -0.11723 0.00000 4 2PY 0.00000 -0.07246 0.00000 0.00000 0.00000 5 2PZ -0.03333 0.00000 -0.09024 0.00000 -0.06767 6 3S 0.20243 0.00000 -0.05078 0.00000 -0.03178 7 3PX 0.00000 0.00000 0.00000 -0.13113 0.00000 8 3PY 0.00000 -0.12512 0.00000 0.00000 0.00000 9 3PZ -0.05569 0.00000 -0.10212 0.00000 -0.04702 10 4S 0.34087 0.00000 -0.40649 0.00000 0.42976 11 4PX 0.00000 0.00000 0.00000 -0.44852 0.00000 12 4PY 0.00000 -0.07105 0.00000 0.00000 0.00000 13 4PZ -0.07423 0.00000 -0.29454 0.00000 -0.49354 14 5S 2.15146 0.00000 -1.06685 0.00000 6.91084 15 5PX 0.00000 0.00000 0.00000 1.19939 0.00000 16 5PY 0.00000 -1.31410 0.00000 0.00000 0.00000 17 5PZ -0.31140 0.00000 1.36876 0.00000 -0.82462 18 6D 0 0.00295 0.00000 -0.00208 0.00000 0.02195 19 6D+1 0.00000 0.00000 0.00000 0.00315 0.00000 20 6D-1 0.00000 -0.00133 0.00000 0.00000 0.00000 21 6D+2 0.00462 0.00000 -0.01191 0.00000 0.04810 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S -0.00295 -0.01604 0.03342 0.00000 -0.07305 24 2S -0.02957 -0.01742 0.02422 0.00000 -0.06106 25 3S -0.17619 0.05726 0.47804 0.00000 -1.73479 26 4S -1.55685 3.27190 0.38241 0.00000 -2.27165 27 5PX 0.00000 0.00000 0.00000 0.00048 0.00000 28 5PY -0.01710 0.01231 -0.00096 0.00000 -0.01927 29 5PZ 0.00366 -0.00813 0.00590 0.00000 -0.00453 30 3 H 1S -0.00295 0.01604 0.03342 0.00000 -0.07305 31 2S -0.02957 0.01742 0.02422 0.00000 -0.06106 32 3S -0.17619 -0.05726 0.47804 0.00000 -1.73479 33 4S -1.55685 -3.27190 0.38241 0.00000 -2.27165 34 5PX 0.00000 0.00000 0.00000 0.00048 0.00000 35 5PY 0.01710 0.01231 0.00096 0.00000 0.01927 36 5PZ 0.00366 0.00813 0.00590 0.00000 -0.00453 11 12 13 14 15 (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V EIGENVALUES -- 0.11295 0.14334 0.19087 0.42492 0.48165 1 1 C 1S 0.00000 0.05661 0.00000 0.01707 0.00000 2 2S 0.00000 0.08972 0.00000 0.03258 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.01496 0.00000 0.18628 0.00000 -0.00024 5 2PZ 0.00000 0.07724 0.00000 -0.01335 0.00000 6 3S 0.00000 -0.18284 0.00000 -0.04304 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.06842 0.00000 0.17715 0.00000 -0.13480 9 3PZ 0.00000 0.12297 0.00000 -0.00959 0.00000 10 4S 0.00000 -2.07340 0.00000 -0.41658 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.21247 0.00000 1.52702 0.00000 -1.96333 13 4PZ 0.00000 0.44877 0.00000 0.56888 0.00000 14 5S 0.00000 4.76929 0.00000 4.02904 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -4.87125 0.00000 -0.89655 0.00000 2.87990 17 5PZ 0.00000 -0.65996 0.00000 -0.97216 0.00000 18 6D 0 0.00000 -0.00316 0.00000 -0.01157 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.03875 0.00000 0.02200 0.00000 -0.00788 21 6D+2 0.00000 0.00095 0.00000 -0.01542 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.04272 0.05184 -0.02622 0.10572 0.06524 24 2S -0.04425 0.22724 -0.10548 1.31363 1.51674 25 3S 1.39150 1.02757 -2.36876 -2.15220 -1.21016 26 4S 5.22202 -2.57343 2.74061 -0.92855 -2.42011 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00190 0.00859 -0.02723 -0.02061 -0.08813 29 5PZ -0.01506 0.00651 0.02499 0.04328 -0.02525 30 3 H 1S -0.04272 0.05184 0.02622 0.10572 -0.06524 31 2S 0.04425 0.22724 0.10548 1.31363 -1.51674 32 3S -1.39150 1.02757 2.36876 -2.15220 1.21016 33 4S -5.22202 -2.57343 -2.74061 -0.92855 2.42011 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00190 -0.00859 -0.02723 0.02061 -0.08813 36 5PZ 0.01506 0.00651 -0.02499 0.04328 0.02525 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (A1)--V (A2)--V EIGENVALUES -- 0.54483 0.55216 0.65090 0.75885 1.01778 1 1 C 1S 0.00000 0.00641 0.00000 0.12134 0.00000 2 2S 0.00000 0.01184 0.00000 0.23882 0.00000 3 2PX -0.25126 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.29408 0.00000 0.00000 5 2PZ 0.00000 -0.25541 0.00000 0.04926 0.00000 6 3S 0.00000 -0.08664 0.00000 -1.95227 0.00000 7 3PX -0.91261 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.99738 0.00000 0.00000 9 3PZ 0.00000 -0.93044 0.00000 -0.03405 0.00000 10 4S 0.00000 -0.17159 0.00000 4.32268 0.00000 11 4PX 1.61257 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 2.34209 0.00000 0.00000 13 4PZ 0.00000 1.61592 0.00000 -0.41651 0.00000 14 5S 0.00000 -0.78973 0.00000 -3.73327 0.00000 15 5PX -0.71848 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -0.99991 0.00000 0.00000 17 5PZ 0.00000 -0.51775 0.00000 0.34734 0.00000 18 6D 0 0.00000 0.00745 0.00000 -0.04756 0.00000 19 6D+1 -0.00101 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.05374 0.00000 0.00000 21 6D+2 0.00000 0.01906 0.00000 -0.13963 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.54314 23 2 H 1S 0.00000 -0.04289 0.08271 0.05145 0.00000 24 2S 0.00000 -0.27553 0.42662 -0.25336 0.00000 25 3S 0.00000 0.83994 -2.20656 -0.96261 0.00000 26 4S 0.00000 -0.00721 1.95946 1.59870 0.00000 27 5PX -0.01040 0.00000 0.00000 0.00000 0.42024 28 5PY 0.00000 -0.01238 0.04924 0.15895 0.00000 29 5PZ 0.00000 -0.01145 -0.02695 -0.09964 0.00000 30 3 H 1S 0.00000 -0.04289 -0.08271 0.05145 0.00000 31 2S 0.00000 -0.27553 -0.42662 -0.25336 0.00000 32 3S 0.00000 0.83994 2.20656 -0.96261 0.00000 33 4S 0.00000 -0.00721 -1.95946 1.59870 0.00000 34 5PX -0.01040 0.00000 0.00000 0.00000 -0.42024 35 5PY 0.00000 0.01238 0.04924 -0.15895 0.00000 36 5PZ 0.00000 -0.01145 0.02695 -0.09964 0.00000 21 22 23 24 25 (A1)--V (B1)--V (B2)--V (A1)--V (B1)--V EIGENVALUES -- 1.19935 1.22756 1.30143 1.49794 1.68751 1 1 C 1S -0.00573 0.00000 0.00000 -0.01123 0.00000 2 2S -0.01420 0.00000 0.00000 -0.02443 0.00000 3 2PX 0.00000 0.03849 0.00000 0.00000 -0.11446 4 2PY 0.00000 0.00000 0.04008 0.00000 0.00000 5 2PZ 0.04194 0.00000 0.00000 0.03743 0.00000 6 3S 0.16489 0.00000 0.00000 0.25657 0.00000 7 3PX 0.00000 0.06081 0.00000 0.00000 -0.06314 8 3PY 0.00000 0.00000 -0.07432 0.00000 0.00000 9 3PZ 0.05509 0.00000 0.00000 0.03475 0.00000 10 4S -0.54706 0.00000 0.00000 -0.98008 0.00000 11 4PX 0.00000 0.18700 0.00000 0.00000 -0.41704 12 4PY 0.00000 0.00000 1.35530 0.00000 0.00000 13 4PZ 0.34245 0.00000 0.00000 0.49439 0.00000 14 5S 0.37774 0.00000 0.00000 1.27381 0.00000 15 5PX 0.00000 -0.04980 0.00000 0.00000 0.11086 16 5PY 0.00000 0.00000 -0.64131 0.00000 0.00000 17 5PZ -0.11897 0.00000 0.00000 -0.30240 0.00000 18 6D 0 0.73152 0.00000 0.00000 -0.20139 0.00000 19 6D+1 0.00000 0.79132 0.00000 0.00000 0.66438 20 6D-1 0.00000 0.00000 -0.44717 0.00000 0.00000 21 6D+2 -0.12468 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23 24 25 21 6D+2 0.00031 22 6D-2 0.00000 0.00000 23 2 H 1S -0.00203 0.00000 0.03793 24 2S -0.00243 0.00000 0.05138 0.07008 25 3S -0.00036 0.00000 0.01515 0.02122 0.00713 26 4S -0.00027 0.00000 0.00504 0.00682 0.00200 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00029 0.00000 -0.00435 -0.00580 -0.00157 29 5PZ -0.00005 0.00000 0.00218 0.00306 0.00101 30 3 H 1S -0.00203 0.00000 -0.01092 -0.01882 -0.01045 31 2S -0.00243 0.00000 -0.01882 -0.03078 -0.01557 32 3S -0.00036 0.00000 -0.01045 -0.01557 -0.00629 33 4S -0.00027 0.00000 -0.00139 -0.00241 -0.00137 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00029 0.00000 -0.00033 -0.00093 -0.00089 36 5PZ -0.00005 0.00000 -0.00143 -0.00214 -0.00089 26 27 28 29 30 26 4S 0.00067 27 5PX 0.00000 0.00000 28 5PY -0.00058 0.00000 0.00053 29 5PZ 0.00029 0.00000 -0.00023 0.00015 30 3 H 1S -0.00139 0.00000 0.00033 -0.00143 0.03793 31 2S -0.00241 0.00000 0.00093 -0.00214 0.05138 32 3S -0.00137 0.00000 0.00089 -0.00089 0.01515 33 4S -0.00017 0.00000 0.00003 -0.00018 0.00504 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00003 0.00000 -0.00008 -0.00011 0.00435 36 5PZ -0.00018 0.00000 0.00011 -0.00012 0.00218 31 32 33 34 35 31 2S 0.07008 32 3S 0.02122 0.00713 33 4S 0.00682 0.00200 0.00067 34 5PX 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00580 0.00157 0.00058 0.00000 0.00053 36 5PZ 0.00306 0.00101 0.00029 0.00000 0.00023 36 36 5PZ 0.00015 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65986 2 2S 0.49407 0.49308 3 2PX 0.00000 0.00000 0.07857 4 2PY 0.00000 0.00000 0.00000 0.09019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07184 6 3S -0.02984 -0.06557 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07612 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07552 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06873 10 4S -0.01394 -0.02567 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.02690 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01456 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.02127 14 5S 0.00051 0.00072 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00122 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.00021 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00068 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S -0.00029 -0.00041 0.00000 0.00679 0.00111 24 2S -0.00239 -0.00411 0.00000 0.01560 0.00264 25 3S 0.00018 0.00012 0.00000 0.00213 0.00053 26 4S -0.00025 -0.00037 0.00000 0.00012 0.00003 27 5PX 0.00000 0.00000 0.00063 0.00000 0.00000 28 5PY -0.00054 -0.00080 0.00000 0.00158 0.00052 29 5PZ -0.00011 -0.00016 0.00000 0.00072 0.00015 30 3 H 1S -0.00029 -0.00041 0.00000 0.00679 0.00111 31 2S -0.00239 -0.00411 0.00000 0.01560 0.00264 32 3S 0.00018 0.00012 0.00000 0.00213 0.00053 33 4S -0.00025 -0.00037 0.00000 0.00012 0.00003 34 5PX 0.00000 0.00000 0.00063 0.00000 0.00000 35 5PY -0.00054 -0.00080 0.00000 0.00158 0.00052 36 5PZ -0.00011 -0.00016 0.00000 0.00072 0.00015 6 7 8 9 10 6 3S 0.47241 7 3PX 0.00000 0.18631 8 3PY 0.00000 0.00000 0.15975 9 3PZ 0.00000 0.00000 0.00000 0.16631 10 4S 0.28032 0.00000 0.00000 0.00000 0.29928 11 4PX 0.00000 0.12289 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05749 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09631 0.00000 14 5S -0.00627 0.00000 0.00000 0.00000 -0.00164 15 5PX 0.00000 0.00742 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -0.00108 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00409 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.01831 0.00000 0.03195 0.00568 0.01566 24 2S 0.04678 0.00000 0.05768 0.01077 0.03585 25 3S 0.00135 0.00000 0.00988 0.00280 -0.00692 26 4S 0.00382 0.00000 0.00066 0.00015 0.00439 27 5PX 0.00000 0.00280 0.00000 0.00000 0.00000 28 5PY 0.00517 0.00000 0.00253 0.00125 0.00181 29 5PZ 0.00105 0.00000 0.00159 0.00114 0.00064 30 3 H 1S 0.01831 0.00000 0.03195 0.00568 0.01566 31 2S 0.04678 0.00000 0.05768 0.01077 0.03585 32 3S 0.00135 0.00000 0.00988 0.00280 -0.00692 33 4S 0.00382 0.00000 0.00066 0.00015 0.00439 34 5PX 0.00000 0.00280 0.00000 0.00000 0.00000 35 5PY 0.00517 0.00000 0.00253 0.00125 0.00181 36 5PZ 0.00105 0.00000 0.00159 0.00114 0.00064 11 12 13 14 15 11 4PX 0.18983 12 4PY 0.00000 0.04845 13 4PZ 0.00000 0.00000 0.13164 14 5S 0.00000 0.00000 0.00000 0.00498 15 5PX 0.02161 0.00000 0.00000 0.00000 0.00577 16 5PY 0.00000 -0.00172 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.01071 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.00000 0.01680 0.00413 -0.00176 0.00000 24 2S 0.00000 0.04049 0.01087 -0.00602 0.00000 25 3S 0.00000 0.01152 0.00519 -0.00400 0.00000 26 4S 0.00000 0.00115 0.00037 -0.00139 0.00000 27 5PX 0.00287 0.00000 0.00000 0.00000 0.00021 28 5PY 0.00000 -0.00018 0.00040 -0.00007 0.00000 29 5PZ 0.00000 0.00037 0.00145 0.00002 0.00000 30 3 H 1S 0.00000 0.01680 0.00413 -0.00176 0.00000 31 2S 0.00000 0.04049 0.01087 -0.00602 0.00000 32 3S 0.00000 0.01152 0.00519 -0.00400 0.00000 33 4S 0.00000 0.00115 0.00037 -0.00139 0.00000 34 5PX 0.00287 0.00000 0.00000 0.00000 0.00021 35 5PY 0.00000 -0.00018 0.00040 -0.00007 0.00000 36 5PZ 0.00000 0.00037 0.00145 0.00002 0.00000 16 17 18 19 20 16 5PY 0.00014 17 5PZ 0.00000 0.00211 18 6D 0 0.00000 0.00000 0.00008 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00074 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S -0.00036 0.00013 0.00017 0.00000 0.00156 24 2S -0.00117 0.00053 0.00014 0.00000 0.00144 25 3S -0.00059 0.00059 0.00001 0.00000 0.00009 26 4S -0.00011 0.00006 0.00000 0.00000 0.00000 27 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 28 5PY 0.00002 0.00000 -0.00001 0.00000 0.00013 29 5PZ 0.00000 0.00009 -0.00001 0.00000 -0.00010 30 3 H 1S -0.00036 0.00013 0.00017 0.00000 0.00156 31 2S -0.00117 0.00053 0.00014 0.00000 0.00144 32 3S -0.00059 0.00059 0.00001 0.00000 0.00009 33 4S -0.00011 0.00006 0.00000 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 35 5PY 0.00002 0.00000 -0.00001 0.00000 0.00013 36 5PZ 0.00000 0.00009 -0.00001 0.00000 -0.00010 21 22 23 24 25 21 6D+2 0.00082 22 6D-2 0.00000 0.00000 23 2 H 1S 0.00146 0.00000 0.07857 24 2S 0.00121 0.00000 0.07595 0.14851 25 3S 0.00006 0.00000 0.01271 0.03862 0.01934 26 4S 0.00000 0.00000 0.00195 0.00675 0.00386 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00005 0.00000 0.00000 0.00000 0.00000 29 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 30 3 H 1S 0.00146 0.00000 0.00000 -0.00061 -0.00168 31 2S 0.00121 0.00000 -0.00061 -0.00531 -0.00644 32 3S 0.00006 0.00000 -0.00168 -0.00644 -0.00362 33 4S 0.00000 0.00000 -0.00025 -0.00114 -0.00114 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00005 0.00000 0.00000 -0.00009 -0.00015 36 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4S 0.00145 27 5PX 0.00000 0.00055 28 5PY 0.00000 0.00000 0.00111 29 5PZ 0.00000 0.00000 0.00000 0.00061 30 3 H 1S -0.00025 0.00000 0.00000 0.00000 0.07857 31 2S -0.00114 0.00000 -0.00009 0.00000 0.07595 32 3S -0.00114 0.00000 -0.00015 0.00000 0.01271 33 4S -0.00019 0.00000 0.00000 0.00000 0.00195 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.14851 32 3S 0.03862 0.01934 33 4S 0.00675 0.00386 0.00145 34 5PX 0.00000 0.00000 0.00000 0.00055 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00111 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 5PZ 0.00061 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.10386 0.55219 0.55167 0.00052 2 2S 0.88517 0.44220 0.44297 -0.00078 3 2PX 0.18408 0.18408 0.00000 0.18408 4 2PY 0.23395 0.11698 0.11698 0.00000 5 2PZ 0.17247 0.16501 0.00746 0.15755 6 3S 0.80401 0.43163 0.37238 0.05925 7 3PX 0.39834 0.39834 0.00000 0.39834 8 3PY 0.50026 0.25013 0.25013 0.00000 9 3PZ 0.37904 0.36239 0.01665 0.34574 10 4S 0.64120 0.35874 0.28245 0.07629 11 4PX 0.36698 0.36698 0.00000 0.36698 12 4PY 0.25908 0.12954 0.12954 0.00000 13 4PZ 0.30475 0.29581 0.00894 0.28688 14 5S -0.02814 -0.00989 -0.01825 0.00836 15 5PX 0.03645 0.03645 0.00000 0.03645 16 5PY -0.00729 -0.00365 -0.00365 0.00000 17 5PZ 0.02038 0.02042 -0.00004 0.02046 18 6D 0 0.00066 0.00038 0.00028 0.00009 19 6D+1 0.00001 0.00001 0.00000 0.00001 20 6D-1 0.00699 0.00349 0.00349 0.00000 21 6D+2 0.00633 0.00373 0.00260 0.00113 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.26756 0.13773 0.12983 0.00791 24 2S 0.46655 0.23880 0.22775 0.01105 25 3S 0.08445 0.04187 0.04258 -0.00071 26 4S 0.01990 0.00963 0.01027 -0.00064 27 5PX 0.00707 0.00707 0.00000 0.00707 28 5PY 0.01277 0.00659 0.00618 0.00041 29 5PZ 0.00741 0.00583 0.00159 0.00424 30 3 H 1S 0.26756 0.13773 0.12983 0.00791 31 2S 0.46655 0.23880 0.22775 0.01105 32 3S 0.08445 0.04187 0.04258 -0.00071 33 4S 0.01990 0.00963 0.01027 -0.00064 34 5PX 0.00707 0.00707 0.00000 0.00707 35 5PY 0.01277 0.00659 0.00618 0.00041 36 5PZ 0.00741 0.00583 0.00159 0.00424 Electronic spatial extent (au): = 24.6046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6933 Tot= 0.6933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4612 YY= -5.9432 ZZ= -7.9008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0261 YY= 1.4919 ZZ= -0.4658 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1889 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4183 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7513 YYYY= -13.9899 ZZZZ= -11.7370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8445 XXZZ= -3.9281 YYZZ= -4.4819 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143396610564D+00 E-N=-1.029219976691D+02 KE= 3.898875526947D+01 Symmetry A1 KE= 3.580801686405D+01 Symmetry A2 KE= 4.723695889479D-35 Symmetry B1 KE= 1.162899168214D+00 Symmetry B2 KE= 2.017839237202D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.20111 15.96643 2 (A1)--O -0.63343 1.32261 3 (B2)--O -0.44763 1.00892 4 (A1)--O -0.12408 1.22993 5 (B1)--O -0.10303 1.16290 6 (A1)--V 0.00025 0.22173 7 (B2)--V 0.03177 0.15830 8 (A1)--V 0.07269 0.24783 9 (B1)--V 0.07636 0.27691 10 (A1)--V 0.10973 0.33590 11 (B2)--V 0.11295 0.20204 12 (A1)--V 0.14334 0.70533 13 (B2)--V 0.19087 0.70347 14 (A1)--V 0.42492 0.96097 15 (B2)--V 0.48165 0.89474 16 (B1)--V 0.54483 1.46808 17 (A1)--V 0.55216 1.54106 18 (B2)--V 0.65090 1.89981 19 (A1)--V 0.75885 2.40847 20 (A2)--V 1.01778 1.81358 21 (A1)--V 1.19935 2.01881 22 (B1)--V 1.22756 2.05216 23 (B2)--V 1.30143 2.02031 24 (A1)--V 1.49794 2.36888 25 (B1)--V 1.68751 2.44331 26 (B2)--V 1.79042 2.72815 27 (A1)--V 1.88696 2.87857 28 (A2)--V 2.01505 2.81158 29 (B2)--V 2.36733 3.96951 30 (B2)--V 2.49995 4.50505 31 (A1)--V 2.55509 3.90256 32 (A1)--V 2.64262 5.38596 33 (B1)--V 2.70798 6.26804 34 (A1)--V 2.90023 5.40898 35 (B2)--V 3.64730 6.25320 36 (A1)--V 23.77375 60.29088 Total kinetic energy from orbitals= 4.138158792450D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34232 192.41678 68.65909 64.18333 2 H(1) 0.01387 31.00082 11.06186 10.34076 3 H(1) 0.01387 31.00082 11.06186 10.34076 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704741 -1.138010 0.433268 2 Atom -0.054786 0.100400 -0.045614 3 Atom -0.054786 0.100400 -0.045614 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.075298 3 Atom 0.000000 0.000000 0.075298 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4333 58.140 20.746 19.394 0.0000 0.0000 1.0000 Bcc 0.7047 94.570 33.745 31.545 1.0000 0.0000 0.0000 Baa -0.0775 -41.343 -14.752 -13.791 0.0000 0.3898 0.9209 2 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 0.0000 0.0000 Bcc 0.1323 70.574 25.183 23.541 0.0000 0.9209 -0.3898 Baa -0.0775 -41.343 -14.752 -13.791 0.0000 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 0.0000 0.0000 Bcc 0.1323 70.574 25.183 23.541 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31024 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 4S) 0.00000 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02579 11 C 1 py Ryd( 3p) 0.00331 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88550 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88515 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88515 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22645 1.99922 4.21859 0.00864 6.22645 H 2 0.11322 0.00000 0.88515 0.00163 0.88678 H 3 0.11322 0.00000 0.88515 0.00163 0.88678 ======================================================================= * Total * 0.00000 1.99922 5.98888 0.01189 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98888 ( 99.8147% of 6) Natural Minimal Basis 7.98811 ( 99.8513% of 8) Natural Rydberg Basis 0.01189 ( 0.1487% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72122 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85570 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45255 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45255 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09258 0.99979 3.08688 0.00591 4.09258 H 2 0.04629 0.00000 0.45255 0.00116 0.45371 H 3 0.04629 0.00000 0.45255 0.00116 0.45371 ======================================================================= * Total * -1.00000 0.99979 3.99199 0.00823 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99199 ( 99.7996% of 4) Natural Minimal Basis 4.99177 ( 99.8355% of 5) Natural Rydberg Basis 0.00823 ( 0.1645% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.909% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.72%) 0.7397* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.72%) 0.7397* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.98%)p 1.94( 66.02%)d 0.00( 0.00%) 0.0001 0.5826 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6916 0.2446 -0.0773 0.0000 0.0712 0.6715 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3859 0.8944 0.0065 0.0000 -0.2055 0.0941 26. (0.00004) RY*( 4) H 2 s( 38.66%)p 1.59( 61.34%) 27. (0.00000) RY*( 5) H 2 s( 73.87%)p 0.35( 26.13%) 28. (0.00000) RY*( 6) H 2 s( 38.23%)p 1.62( 61.77%) 29. (0.00038) RY*( 1) H 3 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6916 0.2446 -0.0773 0.0000 -0.0712 0.6715 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3859 0.8944 0.0065 0.0000 0.2055 0.0941 32. (0.00004) RY*( 4) H 3 s( 38.66%)p 1.59( 61.34%) 33. (0.00000) RY*( 5) H 3 s( 73.87%)p 0.35( 26.13%) 34. (0.00000) RY*( 6) H 3 s( 38.23%)p 1.62( 61.77%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.28%) 0.6729* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9233%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58901 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 3p) 0.00000 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02980 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43260 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43260 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86613 0.99943 1.13170 0.00273 2.13387 H 2 0.06693 0.00000 0.43260 0.00047 0.43307 H 3 0.06693 0.00000 0.43260 0.00047 0.43307 ======================================================================= * Total * 1.00000 0.99943 1.99690 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9435% of 1) Valence 1.99690 ( 99.8448% of 2) Natural Minimal Basis 2.99633 ( 99.8777% of 3) Natural Rydberg Basis 0.00367 ( 0.1223% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99374 0.00626 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99430 ( 99.715% of 2) ================== ============================ Total Lewis 2.99374 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00593 ( 0.198% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00626 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99715) BD ( 1) C 1 - H 2 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.1541 -0.0130 -0.0007 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99715) BD ( 1) C 1 - H 3 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.1541 -0.0130 -0.0007 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.82%)p19.74( 95.08%)d 0.02( 0.11%) 0.0000 0.2192 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.0311 -0.0010 -0.0065 0.0000 0.0000 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.59( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.36%)p 0.03( 2.64%) -0.0045 -0.5654 0.8086 -0.0111 0.0000 -0.1596 -0.0306 24. (0.00006) RY*( 2) H 2 s( 68.09%)p 0.47( 31.91%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.32%)p 2.00( 66.68%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.73( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.36%)p 0.03( 2.64%) -0.0045 -0.5654 0.8086 -0.0111 0.0000 0.1596 -0.0306 30. (0.00006) RY*( 2) H 3 s( 68.09%)p 0.47( 31.91%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.32%)p 2.00( 66.68%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p75.73( 98.70%) 35. (0.00276) BD*( 1) C 1 - H 2 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.1541 0.0130 0.0007 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00276) BD*( 1) C 1 - H 3 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.1541 0.0130 0.0007 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99715 2. BD ( 1) C 1 - H 3 0.99715 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00276 36. BD*( 1) C 1 - H 3 0.00276 ------------------------------- Total Lewis 2.99374 ( 99.7912%) Valence non-Lewis 0.00593 ( 0.1976%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000090241 2 1 0.000000000 -0.000145739 0.000045120 3 1 0.000000000 0.000145739 0.000045120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145739 RMS 0.000077957 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) -0.000090( 7) 2 H 0.000000( 2) -0.000146( 5) 0.000045( 8) 3 H 0.000000( 3) 0.000146( 6) 0.000045( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000145739 RMS 0.000077957 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1433940929 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641805717 A.U. after 8 cycles Convg = 0.1224D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20111 -0.63343 -0.44763 -0.12408 -0.10303 Alpha virt. eigenvalues -- 0.00025 0.03177 0.07269 0.07636 0.10973 Alpha virt. eigenvalues -- 0.11295 0.14334 0.19087 0.42492 0.48165 Alpha virt. eigenvalues -- 0.54483 0.55216 0.65090 0.75885 1.01778 Alpha virt. eigenvalues -- 1.19935 1.22756 1.30144 1.49794 1.68751 Alpha virt. eigenvalues -- 1.79042 1.88696 2.01505 2.36733 2.49995 Alpha virt. eigenvalues -- 2.55509 2.64262 2.70798 2.90023 3.64730 Alpha virt. eigenvalues -- 23.77375 Electronic spatial extent (au): = 24.6046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 0.0000 Z= -0.6933 Tot= 0.6933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4612 YY= -5.9432 ZZ= -7.9009 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0261 YY= 1.4919 ZZ= -0.4658 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0220 YYY= 0.0000 ZZZ= -1.1889 XYY= -0.0069 XXY= 0.0000 XXZ= -0.4182 XZZ= -0.0068 YZZ= 0.0000 YYZ= -1.0298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7513 YYYY= -13.9899 ZZZZ= -11.7370 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0008 ZZZY= 0.0000 XXYY= -4.8445 XXZZ= -3.9281 YYZZ= -4.4820 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 6.143394092934D+00 E-N=-1.029219920328D+02 KE= 3.898875419380D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34232 192.41751 68.65935 64.18357 2 H(1) 0.01387 31.00093 11.06190 10.34080 3 H(1) 0.01387 31.00093 11.06190 10.34080 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704740 -1.138009 0.433269 2 Atom -0.054786 0.100400 -0.045614 3 Atom -0.054786 0.100400 -0.045614 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000646 0.000000 2 Atom -0.000179 0.000022 -0.075298 3 Atom 0.000179 0.000022 0.075298 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4333 58.140 20.746 19.394 0.0024 0.0000 1.0000 Bcc 0.7047 94.570 33.745 31.545 1.0000 0.0000 -0.0024 Baa -0.0775 -41.343 -14.752 -13.791 0.0022 0.3898 0.9209 2 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 0.0000 -0.0024 Bcc 0.1323 70.574 25.183 23.541 -0.0009 0.9209 -0.3898 Baa -0.0775 -41.343 -14.752 -13.791 0.0022 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 0.0000 -0.0024 Bcc 0.1323 70.574 25.183 23.541 0.0009 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31024 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02579 11 C 1 py Ryd( 3p) 0.00331 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88550 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88515 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88515 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22645 1.99922 4.21859 0.00864 6.22645 H 2 0.11322 0.00000 0.88515 0.00163 0.88678 H 3 0.11322 0.00000 0.88515 0.00163 0.88678 ======================================================================= * Total * 0.00000 1.99922 5.98888 0.01189 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98888 ( 99.8147% of 6) Natural Minimal Basis 7.98811 ( 99.8513% of 8) Natural Rydberg Basis 0.01189 ( 0.1487% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72122 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85570 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45255 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45255 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09258 0.99979 3.08688 0.00591 4.09258 H 2 0.04629 0.00000 0.45255 0.00116 0.45371 H 3 0.04629 0.00000 0.45255 0.00116 0.45371 ======================================================================= * Total * -1.00000 0.99979 3.99199 0.00823 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99199 ( 99.7996% of 4) Natural Minimal Basis 4.99177 ( 99.8355% of 5) Natural Rydberg Basis 0.00823 ( 0.1645% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.909% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.72%) 0.7397* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 -0.0001 0.0000 -0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.72%) 0.7397* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0001 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0001 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.98%)p 1.94( 66.02%)d 0.00( 0.00%) 0.0001 0.5826 -0.0200 0.0000 0.0000 0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6916 0.2446 -0.0773 0.0016 0.0712 0.6715 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0024 25. (0.00010) RY*( 3) H 2 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3859 0.8944 0.0065 0.0002 -0.2055 0.0941 26. (0.00004) RY*( 4) H 2 s( 38.66%)p 1.59( 61.34%) 27. (0.00000) RY*( 5) H 2 s( 73.87%)p 0.35( 26.13%) 28. (0.00000) RY*( 6) H 2 s( 38.23%)p 1.62( 61.77%) 29. (0.00038) RY*( 1) H 3 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6916 0.2446 -0.0773 0.0016 -0.0712 0.6715 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0024 31. (0.00010) RY*( 3) H 3 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3859 0.8944 0.0065 0.0002 0.2055 0.0941 32. (0.00004) RY*( 4) H 3 s( 38.66%)p 1.59( 61.34%) 33. (0.00000) RY*( 5) H 3 s( 73.87%)p 0.35( 26.13%) 34. (0.00000) RY*( 6) H 3 s( 38.23%)p 1.62( 61.77%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.28%) 0.6729* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0001 0.0000 0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 -0.0001 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.1 119.4 90.1 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 269.9 119.4 269.9 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.1 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.1 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9233%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58901 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 4S) 0.00000 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 3p) 0.00000 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02980 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43260 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43260 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86613 0.99943 1.13170 0.00273 2.13387 H 2 0.06693 0.00000 0.43260 0.00047 0.43307 H 3 0.06693 0.00000 0.43260 0.00047 0.43307 ======================================================================= * Total * 1.00000 0.99943 1.99690 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9435% of 1) Valence 1.99690 ( 99.8448% of 2) Natural Minimal Basis 2.99633 ( 99.8777% of 3) Natural Rydberg Basis 0.00367 ( 0.1223% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99374 0.00626 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99430 ( 99.715% of 2) ================== ============================ Total Lewis 2.99374 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00593 ( 0.198% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00626 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99715) BD ( 1) C 1 - H 2 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0048 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.1541 -0.0130 -0.0007 -0.0006 -0.0001 0.0000 -0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99715) BD ( 1) C 1 - H 3 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0048 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.1541 -0.0130 -0.0007 -0.0006 0.0001 0.0000 0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.82%)p19.74( 95.08%)d 0.02( 0.11%) 0.0000 0.2192 -0.0103 0.0000 0.0000 0.0023 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.0311 -0.0010 -0.0065 0.0000 -0.0001 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.59( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.36%)p 0.03( 2.64%) -0.0045 -0.5654 0.8086 -0.0111 -0.0001 -0.1596 -0.0306 24. (0.00006) RY*( 2) H 2 s( 68.09%)p 0.47( 31.91%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.32%)p 2.00( 66.68%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.73( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.36%)p 0.03( 2.64%) -0.0045 -0.5654 0.8086 -0.0111 -0.0001 0.1596 -0.0306 30. (0.00006) RY*( 2) H 3 s( 68.09%)p 0.47( 31.91%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.32%)p 2.00( 66.68%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p75.73( 98.70%) 35. (0.00276) BD*( 1) C 1 - H 2 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0048 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.1541 0.0130 0.0007 0.0006 0.0001 0.0000 0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00276) BD*( 1) C 1 - H 3 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0048 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.1541 0.0130 0.0007 0.0006 -0.0001 0.0000 -0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.1 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 269.9 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99715 2. BD ( 1) C 1 - H 3 0.99715 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00276 36. BD*( 1) C 1 - H 3 0.00276 ------------------------------- Total Lewis 2.99374 ( 99.7912%) Valence non-Lewis 0.00593 ( 0.1976%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000334 0.000000000 -0.000090577 2 1 0.000000167 -0.000145958 0.000045288 3 1 0.000000167 0.000145958 0.000045288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145958 RMS 0.000078112 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1434005019 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641794338 A.U. after 8 cycles Convg = 0.6123D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20111 -0.63343 -0.44763 -0.12408 -0.10303 Alpha virt. eigenvalues -- 0.00025 0.03177 0.07269 0.07636 0.10973 Alpha virt. eigenvalues -- 0.11295 0.14334 0.19087 0.42492 0.48165 Alpha virt. eigenvalues -- 0.54483 0.55216 0.65090 0.75885 1.01778 Alpha virt. eigenvalues -- 1.19935 1.22756 1.30143 1.49794 1.68751 Alpha virt. eigenvalues -- 1.79041 1.88696 2.01506 2.36733 2.49994 Alpha virt. eigenvalues -- 2.55509 2.64263 2.70798 2.90023 3.64730 Alpha virt. eigenvalues -- 23.77375 Electronic spatial extent (au): = 24.6046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.6933 Tot= 0.6933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4612 YY= -5.9432 ZZ= -7.9008 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0261 YY= 1.4919 ZZ= -0.4658 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0150 ZZZ= -1.1889 XYY= 0.0000 XXY= -0.0050 XXZ= -0.4183 XZZ= 0.0000 YZZ= -0.0046 YYZ= -1.0298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7513 YYYY= -13.9900 ZZZZ= -11.7370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0034 ZZZX= 0.0000 ZZZY= -0.0044 XXYY= -4.8445 XXZZ= -3.9281 YYZZ= -4.4820 XXYZ= -0.0015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143400501908D+00 E-N=-1.029220056031D+02 KE= 3.898875846765D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34232 192.41699 68.65916 64.18340 2 H(1) 0.01387 30.99683 11.06044 10.33943 3 H(1) 0.01387 31.00496 11.06334 10.34214 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704742 -1.138010 0.433268 2 Atom -0.054815 0.100439 -0.045624 3 Atom -0.054756 0.100360 -0.045604 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000114 2 Atom 0.000000 0.000000 -0.075432 3 Atom 0.000000 0.000000 0.075164 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0000 1.0000 -0.0001 1 C(13) Bbb 0.4333 58.140 20.746 19.394 0.0000 0.0001 1.0000 Bcc 0.7047 94.570 33.745 31.545 1.0000 0.0000 0.0000 Baa -0.0776 -41.396 -14.771 -13.808 0.0000 0.3901 0.9208 2 H(1) Bbb -0.0548 -29.247 -10.436 -9.756 1.0000 0.0000 0.0000 Bcc 0.1324 70.643 25.207 23.564 0.0000 0.9208 -0.3901 Baa -0.0774 -41.291 -14.734 -13.773 0.0000 -0.3895 0.9210 3 H(1) Bbb -0.0548 -29.215 -10.425 -9.745 1.0000 0.0000 0.0000 Bcc 0.1321 70.506 25.158 23.518 0.0000 0.9210 0.3895 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31024 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02579 11 C 1 py Ryd( 3p) 0.00331 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88550 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88533 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88496 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22645 1.99922 4.21859 0.00864 6.22645 H 2 0.11304 0.00000 0.88533 0.00163 0.88696 H 3 0.11341 0.00000 0.88496 0.00163 0.88659 ======================================================================= * Total * 0.00000 1.99922 5.98888 0.01189 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98888 ( 99.8147% of 6) Natural Minimal Basis 7.98811 ( 99.8513% of 8) Natural Rydberg Basis 0.01189 ( 0.1487% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.88) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72122 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85570 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45262 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00011 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45248 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09258 0.99979 3.08688 0.00591 4.09258 H 2 0.04622 0.00000 0.45262 0.00116 0.45378 H 3 0.04637 0.00000 0.45248 0.00116 0.45363 ======================================================================= * Total * -1.00000 0.99979 3.99199 0.00823 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99199 ( 99.7996% of 4) Natural Minimal Basis 4.99177 ( 99.8355% of 5) Natural Rydberg Basis 0.00823 ( 0.1645% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.909% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.71%) 0.7397* C 1 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.08%) 0.0000 0.5746 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 0.0401 0.0001 0.0000 -0.4119 -0.0078 -0.0002 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.29%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.73%) 0.7398* C 1 s( 32.97%)p 2.03( 66.95%)d 0.00( 0.08%) 0.0000 0.5741 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0400 0.0000 0.0000 -0.4117 -0.0077 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.27%) 0.6728* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.98%)p 1.94( 66.02%)d 0.00( 0.00%) 0.0001 0.5826 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8123 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.34%)p 0.84( 45.66%) -0.0008 0.6902 0.2470 -0.0774 0.0000 0.0719 0.6719 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.98%)p 0.05( 5.02%) -0.0065 -0.3895 0.8933 0.0060 0.0000 -0.2033 0.0942 26. (0.00004) RY*( 4) H 2 s( 38.58%)p 1.59( 61.42%) 27. (0.00000) RY*( 5) H 2 s( 74.03%)p 0.35( 25.97%) 28. (0.00000) RY*( 6) H 2 s( 38.15%)p 1.62( 61.85%) 29. (0.00038) RY*( 1) H 3 s( 54.47%)p 0.84( 45.53%) -0.0008 0.6929 0.2423 -0.0772 0.0000 -0.0705 0.6710 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.80%)p 0.05( 5.20%) -0.0066 -0.3823 0.8954 0.0069 0.0000 0.2077 0.0940 32. (0.00004) RY*( 4) H 3 s( 38.75%)p 1.58( 61.25%) 33. (0.00000) RY*( 5) H 3 s( 73.72%)p 0.36( 26.28%) 34. (0.00000) RY*( 6) H 3 s( 38.32%)p 1.61( 61.68%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.29%) 0.6729* C 1 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.08%) 0.0000 -0.5746 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7054 -0.0401 -0.0001 0.0000 0.4119 0.0078 0.0002 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.71%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.27%) 0.6728* C 1 s( 32.97%)p 2.03( 66.95%)d 0.00( 0.08%) 0.0000 -0.5741 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0400 0.0000 0.0000 0.4117 0.0077 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.73%) -0.7398* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9233%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58901 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 3p) 0.00000 9 C 1 px Ryd( 4p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02980 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43271 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43248 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86614 0.99943 1.13170 0.00273 2.13386 H 2 0.06682 0.00000 0.43271 0.00047 0.43318 H 3 0.06705 0.00000 0.43248 0.00047 0.43295 ======================================================================= * Total * 1.00000 0.99943 1.99690 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9435% of 1) Valence 1.99690 ( 99.8448% of 2) Natural Minimal Basis 2.99633 ( 99.8777% of 3) Natural Rydberg Basis 0.00367 ( 0.1223% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99374 0.00626 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99430 ( 99.715% of 2) ================== ============================ Total Lewis 2.99374 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00593 ( 0.198% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00626 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99715) BD ( 1) C 1 - H 2 ( 56.73%) 0.7532* C 1 s( 47.60%)p 1.10( 52.33%)d 0.00( 0.08%) 0.0000 0.6899 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 0.0401 0.0001 0.0000 -0.1545 -0.0131 -0.0007 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.27%) 0.6578* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99715) BD ( 1) C 1 - H 3 ( 56.75%) 0.7534* C 1 s( 47.56%)p 1.10( 52.37%)d 0.00( 0.07%) 0.0000 0.6896 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0400 0.0000 0.0000 -0.1538 -0.0129 -0.0006 -0.0006 0.0000 0.0000 0.0213 -0.0166 -0.0042 ( 43.25%) 0.6576* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.82%)p19.74( 95.08%)d 0.02( 0.11%) 0.0000 0.2192 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 -0.0003 0.0000 0.9745 0.0311 -0.0010 -0.0065 0.0000 0.0000 -0.0001 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.59( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.42%)p 0.03( 2.58%) -0.0045 -0.5694 0.8062 -0.0114 0.0000 -0.1574 -0.0312 24. (0.00006) RY*( 2) H 2 s( 68.11%)p 0.47( 31.89%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.23%)p 2.01( 66.77%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.75( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.30%)p 0.03( 2.70%) -0.0046 -0.5615 0.8109 -0.0108 0.0000 0.1617 -0.0301 30. (0.00006) RY*( 2) H 3 s( 68.07%)p 0.47( 31.93%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.41%)p 1.99( 66.59%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p75.70( 98.70%) 35. (0.00276) BD*( 1) C 1 - H 2 ( 43.27%) 0.6578* C 1 s( 47.60%)p 1.10( 52.33%)d 0.00( 0.08%) 0.0000 -0.6899 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7054 -0.0401 -0.0001 0.0000 0.1545 0.0131 0.0007 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.73%) -0.7532* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00276) BD*( 1) C 1 - H 3 ( 43.25%) 0.6576* C 1 s( 47.56%)p 1.10( 52.37%)d 0.00( 0.07%) 0.0000 -0.6896 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0400 0.0000 0.0000 0.1538 0.0129 0.0006 0.0006 0.0000 0.0000 -0.0213 0.0166 0.0042 ( 56.75%) -0.7534* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 102.8 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99715 2. BD ( 1) C 1 - H 3 0.99715 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00276 36. BD*( 1) C 1 - H 3 0.00276 ------------------------------- Total Lewis 2.99374 ( 99.7912%) Valence non-Lewis 0.00593 ( 0.1976%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001204629 -0.000088510 2 1 0.000000000 0.000458015 -0.000210171 3 1 0.000000000 0.000746614 0.000298682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204629 RMS 0.000512028 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1412780973 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641801247 A.U. after 9 cycles Convg = 0.6970D-09 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20120 -0.63336 -0.44743 -0.12416 -0.10302 Alpha virt. eigenvalues -- 0.00024 0.03178 0.07268 0.07635 0.10979 Alpha virt. eigenvalues -- 0.11288 0.14331 0.19076 0.42506 0.48129 Alpha virt. eigenvalues -- 0.54482 0.55217 0.65071 0.75880 1.01783 Alpha virt. eigenvalues -- 1.19889 1.22726 1.30194 1.49786 1.68785 Alpha virt. eigenvalues -- 1.78938 1.88765 2.01421 2.36733 2.49911 Alpha virt. eigenvalues -- 2.55577 2.64147 2.70793 2.89937 3.64749 Alpha virt. eigenvalues -- 23.77257 Electronic spatial extent (au): = 24.6110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6940 Tot= 0.6940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4619 YY= -5.9456 ZZ= -7.9003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0260 YY= 1.4904 ZZ= -0.4644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2074 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4249 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0361 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7519 YYYY= -13.9996 ZZZZ= -11.7433 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8459 XXZZ= -3.9294 YYZZ= -4.4836 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.141278097310D+00 E-N=-1.029171854951D+02 KE= 3.898782032980D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34343 193.03970 68.88136 64.39111 2 H(1) 0.01391 31.09412 11.09516 10.37188 3 H(1) 0.01391 31.09412 11.09516 10.37188 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.705116 -1.137795 0.432679 2 Atom -0.054741 0.100241 -0.045500 3 Atom -0.054741 0.100241 -0.045500 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.075390 3 Atom 0.000000 0.000000 0.075390 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1378 -152.681 -54.480 -50.929 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4327 58.061 20.718 19.367 0.0000 0.0000 1.0000 Bcc 0.7051 94.620 33.763 31.562 1.0000 0.0000 0.0000 Baa -0.0775 -41.340 -14.751 -13.789 0.0000 0.3905 0.9206 2 H(1) Bbb -0.0547 -29.207 -10.422 -9.742 1.0000 0.0000 0.0000 Bcc 0.1322 70.547 25.173 23.532 0.0000 0.9206 -0.3905 Baa -0.0775 -41.340 -14.751 -13.789 0.0000 -0.3905 0.9206 3 H(1) Bbb -0.0547 -29.207 -10.422 -9.742 1.0000 0.0000 0.0000 Bcc 0.1322 70.547 25.173 23.532 0.0000 0.9206 0.3905 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31061 3 C 1 S Ryd( 3S) 0.00057 4 C 1 S Ryd( 4S) 0.00000 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02569 11 C 1 py Ryd( 3p) 0.00330 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88515 15 C 1 pz Ryd( 3p) 0.00072 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88519 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88519 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22637 1.99922 4.21852 0.00863 6.22637 H 2 0.11318 0.00000 0.88519 0.00163 0.88682 H 3 0.11318 0.00000 0.88519 0.00163 0.88682 ======================================================================= * Total * 0.00000 1.99922 5.98890 0.01188 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9611% of 2) Valence 5.98890 ( 99.8149% of 6) Natural Minimal Basis 7.98812 ( 99.8515% of 8) Natural Rydberg Basis 0.01188 ( 0.1485% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72160 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51284 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85527 15 C 1 pz Ryd( 3p) 0.00051 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45261 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45261 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09247 0.99979 3.08678 0.00590 4.09247 H 2 0.04623 0.00000 0.45261 0.00116 0.45377 H 3 0.04623 0.00000 0.45261 0.00116 0.45377 ======================================================================= * Total * -1.00000 0.99979 3.99199 0.00822 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99199 ( 99.7999% of 4) Natural Minimal Basis 4.99178 ( 99.8357% of 5) Natural Rydberg Basis 0.00822 ( 0.1643% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.910% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.72%) 0.7397* C 1 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0000 0.5739 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0400 0.0001 0.0000 -0.4124 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0006 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.72%) 0.7397* C 1 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0000 0.5739 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0400 -0.0001 0.0000 -0.4124 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0006 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 34.08%)p 1.93( 65.92%)d 0.00( 0.00%) 0.0001 0.5834 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8116 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.77( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.44%)p 0.84( 45.56%) -0.0008 0.6934 0.2400 -0.0775 0.0000 0.0711 0.6712 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.92%)p 0.05( 5.08%) -0.0065 -0.3782 0.8978 0.0068 0.0000 -0.2057 0.0922 26. (0.00004) RY*( 4) H 2 s( 38.74%)p 1.58( 61.26%) 27. (0.00000) RY*( 5) H 2 s( 73.83%)p 0.35( 26.17%) 28. (0.00000) RY*( 6) H 2 s( 38.14%)p 1.62( 61.86%) 29. (0.00038) RY*( 1) H 3 s( 54.44%)p 0.84( 45.56%) -0.0008 0.6934 0.2400 -0.0775 0.0000 -0.0711 0.6712 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.92%)p 0.05( 5.08%) -0.0065 -0.3782 0.8978 0.0068 0.0000 0.2057 0.0922 32. (0.00004) RY*( 4) H 3 s( 38.74%)p 1.58( 61.26%) 33. (0.00000) RY*( 5) H 3 s( 73.83%)p 0.35( 26.17%) 34. (0.00000) RY*( 6) H 3 s( 38.14%)p 1.62( 61.86%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.28%) 0.6729* C 1 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0000 -0.5739 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0400 -0.0001 0.0000 0.4124 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0006 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0000 -0.5739 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0400 0.0001 0.0000 0.4124 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0006 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 113.0 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 113.0 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9234%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58901 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 4S) 0.00000 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 3p) 0.00000 10 C 1 py Val( 2p) 0.51284 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02989 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43258 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43258 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86610 0.99943 1.13174 0.00272 2.13390 H 2 0.06695 0.00000 0.43258 0.00047 0.43305 H 3 0.06695 0.00000 0.43258 0.00047 0.43305 ======================================================================= * Total * 1.00000 0.99943 1.99690 0.00366 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9434% of 1) Valence 1.99690 ( 99.8450% of 2) Natural Minimal Basis 2.99634 ( 99.8778% of 3) Natural Rydberg Basis 0.00366 ( 0.1222% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99372 0.00628 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99429 ( 99.714% of 2) ================== ============================ Total Lewis 2.99372 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00594 ( 0.198% of 3) Rydberg non-Lewis 0.00033 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00628 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99714) BD ( 1) C 1 - H 2 ( 56.75%) 0.7533* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6897 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0400 0.0001 0.0000 -0.1543 -0.0130 -0.0006 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.25%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0023 -0.0001 0.0000 -0.0249 0.0108 2. (0.99714) BD ( 1) C 1 - H 3 ( 56.75%) 0.7533* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6897 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0400 -0.0001 0.0000 -0.1543 -0.0130 -0.0006 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.25%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0023 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.83%)p19.68( 95.06%)d 0.02( 0.11%) 0.0000 0.2195 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.0309 -0.0010 -0.0066 0.0000 0.0000 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.61( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00010) RY*( 1) H 2 s( 97.37%)p 0.03( 2.63%) -0.0045 -0.5585 0.8134 -0.0111 0.0000 -0.1591 -0.0317 24. (0.00006) RY*( 2) H 2 s( 68.20%)p 0.47( 31.80%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.21%)p 2.01( 66.79%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p76.09( 98.70%) 29. (0.00010) RY*( 1) H 3 s( 97.37%)p 0.03( 2.63%) -0.0045 -0.5585 0.8134 -0.0111 0.0000 0.1591 -0.0317 30. (0.00006) RY*( 2) H 3 s( 68.20%)p 0.47( 31.80%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.21%)p 2.01( 66.79%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p76.09( 98.70%) 35. (0.00277) BD*( 1) C 1 - H 2 ( 43.25%) 0.6577* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6897 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0400 -0.0001 0.0000 0.1543 0.0130 0.0006 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.75%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0023 0.0001 0.0000 0.0249 -0.0108 36. (0.00277) BD*( 1) C 1 - H 3 ( 43.25%) 0.6577* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6897 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0400 0.0001 0.0000 0.1543 0.0130 0.0006 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.75%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0023 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 113.0 90.0 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 113.0 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99714 2. BD ( 1) C 1 - H 3 0.99714 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00010 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00010 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00277 36. BD*( 1) C 1 - H 3 0.00277 ------------------------------- Total Lewis 2.99372 ( 99.7907%) Valence non-Lewis 0.00594 ( 0.1981%) Rydberg non-Lewis 0.00033 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000383389 2 1 0.000000000 -0.000342981 0.000191695 3 1 0.000000000 0.000342981 0.000191695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383389 RMS 0.000225031 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1455123764 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641804663 A.U. after 9 cycles Convg = 0.7100D-09 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20103 -0.63350 -0.44783 -0.12400 -0.10303 Alpha virt. eigenvalues -- 0.00027 0.03176 0.07270 0.07636 0.10967 Alpha virt. eigenvalues -- 0.11303 0.14337 0.19098 0.42477 0.48201 Alpha virt. eigenvalues -- 0.54484 0.55216 0.65110 0.75891 1.01773 Alpha virt. eigenvalues -- 1.19982 1.22786 1.30093 1.49803 1.68717 Alpha virt. eigenvalues -- 1.79146 1.88627 2.01590 2.36734 2.50079 Alpha virt. eigenvalues -- 2.55440 2.64376 2.70803 2.90110 3.64712 Alpha virt. eigenvalues -- 23.77493 Electronic spatial extent (au): = 24.5981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6926 Tot= 0.6926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4605 YY= -5.9407 ZZ= -7.9014 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0263 YY= 1.4935 ZZ= -0.4672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1704 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4116 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0236 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7506 YYYY= -13.9803 ZZZZ= -11.7307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8431 XXZZ= -3.9268 YYZZ= -4.4803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.145512376393D+00 E-N=-1.029268028745D+02 KE= 3.898968924189D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34121 191.79355 68.43670 63.97544 2 H(1) 0.01383 30.90744 11.02854 10.30961 3 H(1) 0.01383 30.90744 11.02854 10.30961 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704367 -1.138224 0.433857 2 Atom -0.054831 0.100559 -0.045728 3 Atom -0.054831 0.100559 -0.045728 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.075205 3 Atom 0.000000 0.000000 0.075205 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1382 -152.739 -54.501 -50.948 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4339 58.220 20.774 19.420 0.0000 0.0000 1.0000 Bcc 0.7044 94.519 33.727 31.528 1.0000 0.0000 0.0000 Baa -0.0775 -41.347 -14.754 -13.792 0.0000 0.3891 0.9212 2 H(1) Bbb -0.0548 -29.255 -10.439 -9.758 1.0000 0.0000 0.0000 Bcc 0.1323 70.602 25.192 23.550 0.0000 0.9212 -0.3891 Baa -0.0775 -41.347 -14.754 -13.792 0.0000 -0.3891 0.9212 3 H(1) Bbb -0.0548 -29.255 -10.439 -9.758 1.0000 0.0000 0.0000 Bcc 0.1323 70.602 25.192 23.550 0.0000 0.9212 0.3891 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.30986 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02589 11 C 1 py Ryd( 3p) 0.00331 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88584 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88510 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88510 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22653 1.99922 4.21866 0.00865 6.22653 H 2 0.11327 0.00000 0.88510 0.00163 0.88673 H 3 0.11327 0.00000 0.88510 0.00163 0.88673 ======================================================================= * Total * 0.00000 1.99922 5.98887 0.01191 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98887 ( 99.8145% of 6) Natural Minimal Basis 7.98809 ( 99.8512% of 8) Natural Rydberg Basis 0.01191 ( 0.1488% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72085 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 4S) 0.00000 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51294 11 C 1 py Ryd( 3p) 0.00166 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85613 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45249 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00011 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45249 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00011 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09270 0.99979 3.08699 0.00592 4.09270 H 2 0.04635 0.00000 0.45249 0.00116 0.45365 H 3 0.04635 0.00000 0.45249 0.00116 0.45365 ======================================================================= * Total * -1.00000 0.99979 3.99198 0.00823 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99198 ( 99.7994% of 4) Natural Minimal Basis 4.99177 ( 99.8353% of 5) Natural Rydberg Basis 0.00823 ( 0.1647% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.909% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.73%) 0.7398* C 1 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.08%) 0.0000 0.5748 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.4112 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.27%) 0.6728* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.73%) 0.7398* C 1 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.08%) 0.0000 0.5748 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.4112 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.27%) 0.6728* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.88%)p 1.95( 66.12%)d 0.00( 0.00%) 0.0001 0.5817 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 -0.0212 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.37%)p 0.84( 45.63%) -0.0007 0.6897 0.2493 -0.0771 0.0000 0.0713 0.6717 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.86%)p 0.05( 5.14%) -0.0065 -0.3936 0.8908 0.0061 0.0000 -0.2054 0.0960 26. (0.00004) RY*( 4) H 2 s( 38.59%)p 1.59( 61.41%) 27. (0.00000) RY*( 5) H 2 s( 73.92%)p 0.35( 26.08%) 28. (0.00000) RY*( 6) H 2 s( 38.33%)p 1.61( 61.67%) 29. (0.00038) RY*( 1) H 3 s( 54.37%)p 0.84( 45.63%) -0.0007 0.6897 0.2493 -0.0771 0.0000 -0.0713 0.6717 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.86%)p 0.05( 5.14%) -0.0065 -0.3936 0.8908 0.0061 0.0000 0.2054 0.0960 32. (0.00004) RY*( 4) H 3 s( 38.59%)p 1.59( 61.41%) 33. (0.00000) RY*( 5) H 3 s( 73.92%)p 0.35( 26.08%) 34. (0.00000) RY*( 6) H 3 s( 38.33%)p 1.61( 61.67%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.27%) 0.6728* C 1 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.08%) 0.0000 -0.5748 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.4112 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.73%) -0.7398* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.27%) 0.6728* C 1 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.08%) 0.0000 -0.5748 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.4112 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.73%) -0.7398* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9233%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0343%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99944 2 C 1 S Val( 2S) 0.58902 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 4p) 0.00000 8 C 1 px Ryd( 3p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51294 11 C 1 py Ryd( 3p) 0.00166 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02971 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43261 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43261 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86617 0.99944 1.13167 0.00273 2.13383 H 2 0.06692 0.00000 0.43261 0.00047 0.43308 H 3 0.06692 0.00000 0.43261 0.00047 0.43308 ======================================================================= * Total * 1.00000 0.99944 1.99689 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99944 ( 99.9435% of 1) Valence 1.99689 ( 99.8446% of 2) Natural Minimal Basis 2.99633 ( 99.8776% of 3) Natural Rydberg Basis 0.00367 ( 0.1224% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99375 0.00625 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99944 ( 99.944% of 1) Valence Lewis 1.99432 ( 99.716% of 2) ================== ============================ Total Lewis 2.99375 ( 99.792% of 3) ----------------------------------------------------- Valence non-Lewis 0.00591 ( 0.197% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00625 ( 0.208% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99716) BD ( 1) C 1 - H 2 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 0.6898 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.1539 -0.0130 -0.0007 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0043 ( 43.26%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99716) BD ( 1) C 1 - H 3 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 0.6898 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.1539 -0.0130 -0.0007 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0043 ( 43.26%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99944) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.80%)p19.80( 95.09%)d 0.02( 0.11%) 0.0000 0.2189 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 0.0313 -0.0009 -0.0065 0.0000 0.0000 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.03%)p 5.58( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.35%)p 0.03( 2.65%) -0.0046 -0.5723 0.8037 -0.0111 0.0000 -0.1600 -0.0296 24. (0.00006) RY*( 2) H 2 s( 67.98%)p 0.47( 32.02%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.44%)p 1.99( 66.56%) 28. (0.00000) RY*( 6) H 2 s( 1.31%)p75.35( 98.69%) 29. (0.00011) RY*( 1) H 3 s( 97.35%)p 0.03( 2.65%) -0.0046 -0.5723 0.8037 -0.0111 0.0000 0.1600 -0.0296 30. (0.00006) RY*( 2) H 3 s( 67.98%)p 0.47( 32.02%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.44%)p 1.99( 66.56%) 34. (0.00000) RY*( 6) H 3 s( 1.31%)p75.35( 98.69%) 35. (0.00276) BD*( 1) C 1 - H 2 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.1539 0.0130 0.0007 0.0006 0.0000 0.0000 0.0213 0.0167 0.0043 ( 56.74%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00276) BD*( 1) C 1 - H 3 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.1539 0.0130 0.0007 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0043 ( 56.74%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 102.7 90.0 10.1 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.1 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99716 2. BD ( 1) C 1 - H 3 0.99716 3. CR ( 1) C 1 0.99944 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00276 36. BD*( 1) C 1 - H 3 0.00276 ------------------------------- Total Lewis 2.99375 ( 99.7917%) Valence non-Lewis 0.00591 ( 0.1971%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000202041 2 1 0.000000000 0.000051856 -0.000101021 3 1 0.000000000 -0.000051856 -0.000101021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202041 RMS 0.000086029 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1433953182 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641805719 A.U. after 8 cycles Convg = 0.3588D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20111 -0.63343 -0.44763 -0.12408 -0.10303 Alpha virt. eigenvalues -- 0.00025 0.03177 0.07269 0.07636 0.10973 Alpha virt. eigenvalues -- 0.11295 0.14334 0.19087 0.42492 0.48165 Alpha virt. eigenvalues -- 0.54483 0.55216 0.65090 0.75885 1.01778 Alpha virt. eigenvalues -- 1.19935 1.22756 1.30143 1.49794 1.68751 Alpha virt. eigenvalues -- 1.79042 1.88696 2.01505 2.36733 2.49995 Alpha virt. eigenvalues -- 2.55509 2.64262 2.70798 2.90023 3.64730 Alpha virt. eigenvalues -- 23.77375 Electronic spatial extent (au): = 24.6046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -0.6933 Tot= 0.6933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4612 YY= -5.9432 ZZ= -7.9008 XY= 0.0013 XZ= -0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0261 YY= 1.4919 ZZ= -0.4658 XY= 0.0013 XZ= -0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0000 ZZZ= -1.1889 XYY= 0.0005 XXY= 0.0000 XXZ= -0.4183 XZZ= -0.0006 YZZ= 0.0000 YYZ= -1.0298 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7513 YYYY= -13.9899 ZZZZ= -11.7370 XXXY= -0.0014 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -4.8445 XXZZ= -3.9281 YYZZ= -4.4820 XXYZ= 0.0000 YYXZ= -0.0006 ZZXY= -0.0003 N-N= 6.143395318198D+00 E-N=-1.029219948521D+02 KE= 3.898875473378D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34232 192.41695 68.65915 64.18339 2 H(1) 0.01387 31.00085 11.06187 10.34077 3 H(1) 0.01387 31.00085 11.06187 10.34077 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704741 -1.138009 0.433268 2 Atom -0.054786 0.100400 -0.045614 3 Atom -0.054786 0.100400 -0.045614 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000926 0.000323 0.000000 2 Atom 0.000167 -0.000049 -0.075298 3 Atom -0.000012 0.000027 0.075298 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0005 1.0000 0.0000 1 C(13) Bbb 0.4333 58.140 20.746 19.394 -0.0012 0.0000 1.0000 Bcc 0.7047 94.570 33.745 31.545 1.0000 -0.0005 0.0012 Baa -0.0775 -41.343 -14.752 -13.791 -0.0009 0.3898 0.9209 2 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 -0.0005 0.0012 Bcc 0.1323 70.574 25.183 23.541 0.0009 0.9209 -0.3898 Baa -0.0775 -41.343 -14.752 -13.791 -0.0013 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 -0.0005 0.0012 Bcc 0.1323 70.574 25.183 23.541 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31024 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02579 11 C 1 py Ryd( 3p) 0.00331 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88550 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88515 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88515 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22645 1.99922 4.21859 0.00864 6.22645 H 2 0.11322 0.00000 0.88515 0.00163 0.88678 H 3 0.11322 0.00000 0.88515 0.00163 0.88678 ======================================================================= * Total * 0.00000 1.99922 5.98888 0.01189 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98888 ( 99.8147% of 6) Natural Minimal Basis 7.98811 ( 99.8513% of 8) Natural Rydberg Basis 0.01189 ( 0.1487% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72122 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85570 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45255 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45255 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09258 0.99979 3.08688 0.00591 4.09258 H 2 0.04629 0.00000 0.45255 0.00116 0.45371 H 3 0.04629 0.00000 0.45255 0.00116 0.45371 ======================================================================= * Total * -1.00000 0.99979 3.99199 0.00823 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99199 ( 99.7996% of 4) Natural Minimal Basis 4.99177 ( 99.8355% of 5) Natural Rydberg Basis 0.00823 ( 0.1645% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.909% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.72%) 0.7397* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.72%) 0.7397* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 -0.0005 0.0000 0.0000 0.0000 0.0012 -0.0001 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.98%)p 1.94( 66.02%)d 0.00( 0.00%) 0.0001 0.5826 -0.0200 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6916 0.2446 -0.0773 -0.0008 0.0712 0.6715 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0012 25. (0.00010) RY*( 3) H 2 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3859 0.8944 0.0065 -0.0002 -0.2055 0.0941 26. (0.00004) RY*( 4) H 2 s( 38.66%)p 1.59( 61.34%) 27. (0.00000) RY*( 5) H 2 s( 73.87%)p 0.35( 26.13%) 28. (0.00000) RY*( 6) H 2 s( 38.23%)p 1.62( 61.77%) 29. (0.00038) RY*( 1) H 3 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6916 0.2446 -0.0773 -0.0008 -0.0712 0.6715 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0012 31. (0.00010) RY*( 3) H 3 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3859 0.8944 0.0065 0.0000 0.2055 0.0941 32. (0.00004) RY*( 4) H 3 s( 38.66%)p 1.59( 61.34%) 33. (0.00000) RY*( 5) H 3 s( 73.87%)p 0.35( 26.13%) 34. (0.00000) RY*( 6) H 3 s( 38.23%)p 1.62( 61.77%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.28%) 0.6729* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 89.9 119.4 89.9 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 89.9 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.1 180.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9233%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58901 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 3p) 0.00000 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51289 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02980 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43260 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43260 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86613 0.99943 1.13170 0.00273 2.13387 H 2 0.06693 0.00000 0.43260 0.00047 0.43307 H 3 0.06693 0.00000 0.43260 0.00047 0.43307 ======================================================================= * Total * 1.00000 0.99943 1.99690 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9435% of 1) Valence 1.99690 ( 99.8448% of 2) Natural Minimal Basis 2.99633 ( 99.8777% of 3) Natural Rydberg Basis 0.00367 ( 0.1223% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99374 0.00626 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99430 ( 99.715% of 2) ================== ============================ Total Lewis 2.99374 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00593 ( 0.198% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00626 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99715) BD ( 1) C 1 - H 2 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0048 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 -0.1541 -0.0130 -0.0007 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99715) BD ( 1) C 1 - H 3 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0048 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.1541 -0.0130 -0.0007 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.82%)p19.74( 95.08%)d 0.02( 0.11%) 0.0000 0.2192 -0.0103 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.0311 -0.0010 -0.0065 0.0000 0.0000 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.59( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.36%)p 0.03( 2.64%) -0.0045 -0.5654 0.8086 -0.0111 0.0000 -0.1596 -0.0306 24. (0.00006) RY*( 2) H 2 s( 68.09%)p 0.47( 31.91%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.32%)p 2.00( 66.68%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.73( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.36%)p 0.03( 2.64%) -0.0045 -0.5654 0.8086 -0.0111 0.0001 0.1596 -0.0306 30. (0.00006) RY*( 2) H 3 s( 68.09%)p 0.47( 31.91%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.32%)p 2.00( 66.68%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p75.73( 98.70%) 35. (0.00276) BD*( 1) C 1 - H 2 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0048 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 0.1541 0.0130 0.0007 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00276) BD*( 1) C 1 - H 3 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0048 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.1541 0.0130 0.0007 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 89.9 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99715 2. BD ( 1) C 1 - H 3 0.99715 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00276 36. BD*( 1) C 1 - H 3 0.00276 ------------------------------- Total Lewis 2.99374 ( 99.7912%) Valence non-Lewis 0.00593 ( 0.1976%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000167 0.000000301 -0.000090367 2 1 -0.000000163 -0.000146011 0.000045247 3 1 -0.000000004 0.000145710 0.000045120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146011 RMS 0.000078031 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1407594298 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641797241 A.U. after 8 cycles Convg = 0.8241D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20119 -0.63331 -0.44754 -0.12406 -0.10302 Alpha virt. eigenvalues -- 0.00023 0.03176 0.07268 0.07635 0.10965 Alpha virt. eigenvalues -- 0.11296 0.14324 0.19080 0.42479 0.48170 Alpha virt. eigenvalues -- 0.54483 0.55212 0.65070 0.75878 1.01770 Alpha virt. eigenvalues -- 1.19937 1.22757 1.30106 1.49773 1.68711 Alpha virt. eigenvalues -- 1.79041 1.88646 2.01471 2.36766 2.49926 Alpha virt. eigenvalues -- 2.55490 2.64207 2.70791 2.89983 3.64651 Alpha virt. eigenvalues -- 23.77271 Electronic spatial extent (au): = 24.6128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.6932 Tot= 0.6932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4624 YY= -5.9420 ZZ= -7.9022 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0269 YY= 1.4935 ZZ= -0.4666 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0014 ZZZ= -1.1879 XYY= 0.0000 XXY= -0.0018 XXZ= -0.4179 XZZ= 0.0000 YZZ= -0.0016 YYZ= -1.0302 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7536 YYYY= -13.9973 ZZZZ= -11.7402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= 0.0016 XXYY= -4.8472 XXZZ= -3.9290 YYZZ= -4.4845 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.140759429847D+00 E-N=-1.029159765099D+02 KE= 3.898750690975D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34230 192.40470 68.65478 64.17930 2 H(1) 0.01387 31.00672 11.06397 10.34273 3 H(1) 0.01387 31.00262 11.06251 10.34136 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704815 -1.138010 0.433196 2 Atom -0.054754 0.100354 -0.045600 3 Atom -0.054783 0.100393 -0.045610 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000056 2 Atom 0.000000 0.000000 -0.075162 3 Atom 0.000000 0.000000 0.075296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4332 58.131 20.742 19.390 0.0000 0.0000 1.0000 Bcc 0.7048 94.579 33.748 31.548 1.0000 0.0000 0.0000 Baa -0.0774 -41.289 -14.733 -13.772 0.0000 0.3895 0.9210 2 H(1) Bbb -0.0548 -29.214 -10.424 -9.745 1.0000 0.0000 0.0000 Bcc 0.1321 70.503 25.157 23.517 0.0000 0.9210 -0.3895 Baa -0.0775 -41.342 -14.752 -13.790 0.0000 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.230 -10.430 -9.750 1.0000 0.0000 0.0000 Bcc 0.1323 70.571 25.182 23.540 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31060 3 C 1 S Ryd( 3S) 0.00057 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02576 11 C 1 py Ryd( 3p) 0.00330 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88545 15 C 1 pz Ryd( 3p) 0.00072 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88491 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88510 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22673 1.99922 4.21889 0.00862 6.22673 H 2 0.11346 0.00000 0.88491 0.00163 0.88654 H 3 0.11327 0.00000 0.88510 0.00163 0.88673 ======================================================================= * Total * 0.00000 1.99922 5.98890 0.01187 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98890 ( 99.8150% of 6) Natural Minimal Basis 7.98813 ( 99.8516% of 8) Natural Rydberg Basis 0.01187 ( 0.1484% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.88) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72138 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51288 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85568 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45246 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45253 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09270 0.99979 3.08701 0.00590 4.09270 H 2 0.04639 0.00000 0.45246 0.00116 0.45361 H 3 0.04631 0.00000 0.45253 0.00116 0.45369 ======================================================================= * Total * -1.00000 0.99979 3.99200 0.00821 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9789% of 1) Valence 3.99200 ( 99.8000% of 4) Natural Minimal Basis 4.99179 ( 99.8358% of 5) Natural Rydberg Basis 0.00821 ( 0.1642% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99616 0.00384 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99637 ( 99.909% of 4) ================== ============================ Total Lewis 4.99616 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00213 ( 0.043% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00384 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.73%) 0.7398* C 1 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.08%) 0.0000 0.5742 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 0.0400 0.0001 0.0000 -0.4119 -0.0077 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.27%) 0.6728* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0006 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.72%) 0.7398* C 1 s( 33.01%)p 2.03( 66.91%)d 0.00( 0.08%) 0.0000 0.5744 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 -0.0400 -0.0001 0.0000 -0.4119 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0006 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0473 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.99%)p 1.94( 66.01%)d 0.00( 0.00%) 0.0001 0.5827 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8122 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0025 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.04%)p99.99( 99.96%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.47%)p 0.84( 45.53%) -0.0007 0.6927 0.2427 -0.0774 0.0000 0.0709 0.6710 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.79%)p 0.05( 5.21%) -0.0066 -0.3832 0.8950 0.0068 0.0000 -0.2077 0.0946 26. (0.00004) RY*( 4) H 2 s( 38.81%)p 1.58( 61.19%) 27. (0.00000) RY*( 5) H 2 s( 73.66%)p 0.36( 26.34%) 28. (0.00000) RY*( 6) H 2 s( 38.34%)p 1.61( 61.66%) 29. (0.00038) RY*( 1) H 3 s( 54.40%)p 0.84( 45.60%) -0.0007 0.6914 0.2450 -0.0774 0.0000 -0.0717 0.6714 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.88%)p 0.05( 5.12%) -0.0065 -0.3868 0.8939 0.0064 0.0000 0.2055 0.0947 32. (0.00004) RY*( 4) H 3 s( 38.72%)p 1.58( 61.28%) 33. (0.00000) RY*( 5) H 3 s( 73.82%)p 0.35( 26.18%) 34. (0.00000) RY*( 6) H 3 s( 38.25%)p 1.61( 61.75%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.27%) 0.6728* C 1 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.08%) 0.0000 -0.5742 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.0400 -0.0001 0.0000 0.4119 0.0077 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.73%) -0.7398* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0006 0.0000 0.0254 -0.0062 36. (0.00107) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 33.01%)p 2.03( 66.91%)d 0.00( 0.08%) 0.0000 -0.5744 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 0.0400 0.0001 0.0000 0.4119 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7398* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0006 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00107 ------------------------------- Total Lewis 4.99616 ( 99.9231%) Valence non-Lewis 0.00213 ( 0.0426%) Rydberg non-Lewis 0.00171 ( 0.0343%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99944 2 C 1 S Val( 2S) 0.58922 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 3p) 0.00000 9 C 1 px Ryd( 4p) 0.00000 10 C 1 py Val( 2p) 0.51288 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02977 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43246 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43257 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86597 0.99944 1.13188 0.00272 2.13403 H 2 0.06707 0.00000 0.43246 0.00047 0.43293 H 3 0.06696 0.00000 0.43257 0.00047 0.43304 ======================================================================= * Total * 1.00000 0.99944 1.99690 0.00366 3.00000 Natural Population -------------------------------------------------------- Core 0.99944 ( 99.9436% of 1) Valence 1.99690 ( 99.8451% of 2) Natural Minimal Basis 2.99634 ( 99.8779% of 3) Natural Rydberg Basis 0.00366 ( 0.1221% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99372 0.00628 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99944 ( 99.944% of 1) Valence Lewis 1.99428 ( 99.714% of 2) ================== ============================ Total Lewis 2.99372 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00595 ( 0.198% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00628 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99714) BD ( 1) C 1 - H 2 ( 56.76%) 0.7534* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6897 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 0.0400 0.0001 0.0000 -0.1539 -0.0129 -0.0006 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.24%) 0.6576* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99714) BD ( 1) C 1 - H 3 ( 56.75%) 0.7533* C 1 s( 47.59%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 0.6898 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 -0.0400 -0.0001 0.0000 -0.1542 -0.0130 -0.0007 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.25%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99944) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.81%)p19.76( 95.08%)d 0.02( 0.11%) 0.0000 0.2191 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.9746 0.0310 -0.0010 -0.0065 0.0000 0.0000 0.0001 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.62( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.30%)p 0.03( 2.70%) -0.0046 -0.5632 0.8097 -0.0110 0.0000 -0.1615 -0.0301 24. (0.00006) RY*( 2) H 2 s( 68.06%)p 0.47( 31.94%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.42%)p 1.99( 66.58%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.74( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.37%)p 0.03( 2.63%) -0.0045 -0.5671 0.8074 -0.0113 0.0000 0.1594 -0.0307 30. (0.00006) RY*( 2) H 3 s( 68.08%)p 0.47( 31.92%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.33%)p 2.00( 66.67%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p75.76( 98.70%) 35. (0.00277) BD*( 1) C 1 - H 2 ( 43.24%) 0.6576* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6897 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.0400 -0.0001 0.0000 0.1539 0.0129 0.0006 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.76%) -0.7534* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00277) BD*( 1) C 1 - H 3 ( 43.25%) 0.6577* C 1 s( 47.59%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 0.0400 0.0001 0.0000 0.1542 0.0130 0.0007 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.75%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99714 2. BD ( 1) C 1 - H 3 0.99714 3. CR ( 1) C 1 0.99944 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00277 36. BD*( 1) C 1 - H 3 0.00277 ------------------------------- Total Lewis 2.99372 ( 99.7905%) Valence non-Lewis 0.00595 ( 0.1983%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000600882 -0.000286837 2 1 0.000000000 -0.000751247 0.000270215 3 1 0.000000000 0.000150365 0.000016622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751247 RMS 0.000350176 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1460378168 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641802730 A.U. after 8 cycles Convg = 0.8227D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20103 -0.63356 -0.44773 -0.12409 -0.10303 Alpha virt. eigenvalues -- 0.00027 0.03179 0.07269 0.07636 0.10980 Alpha virt. eigenvalues -- 0.11295 0.14345 0.19094 0.42504 0.48160 Alpha virt. eigenvalues -- 0.54484 0.55221 0.65110 0.75892 1.01785 Alpha virt. eigenvalues -- 1.19933 1.22756 1.30181 1.49815 1.68792 Alpha virt. eigenvalues -- 1.79042 1.88745 2.01540 2.36701 2.50064 Alpha virt. eigenvalues -- 2.55528 2.64317 2.70805 2.90063 3.64810 Alpha virt. eigenvalues -- 23.77479 Electronic spatial extent (au): = 24.5964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.6934 Tot= 0.6934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4600 YY= -5.9443 ZZ= -7.8995 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0254 YY= 1.4903 ZZ= -0.4649 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0014 ZZZ= -1.1899 XYY= 0.0000 XXY= 0.0018 XXZ= -0.4186 XZZ= 0.0000 YZZ= 0.0016 YYZ= -1.0294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7489 YYYY= -13.9826 ZZZZ= -11.7338 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -4.8418 XXZZ= -3.9271 YYZZ= -4.4794 XXYZ= -0.0005 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.146037816830D+00 E-N=-1.029280272970D+02 KE= 3.899000693216D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34234 192.42909 68.66348 64.18743 2 H(1) 0.01387 30.99503 11.05980 10.33883 3 H(1) 0.01387 30.99906 11.06123 10.34017 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704668 -1.138009 0.433340 2 Atom -0.054818 0.100445 -0.045628 3 Atom -0.054788 0.100406 -0.045618 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000057 2 Atom 0.000000 0.000000 -0.075434 3 Atom 0.000000 0.000000 0.075299 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4333 58.150 20.749 19.397 0.0000 0.0000 1.0000 Bcc 0.7047 94.560 33.741 31.542 1.0000 0.0000 0.0000 Baa -0.0776 -41.398 -14.772 -13.809 0.0000 0.3901 0.9208 2 H(1) Bbb -0.0548 -29.248 -10.436 -9.756 1.0000 0.0000 0.0000 Bcc 0.1324 70.646 25.208 23.565 0.0000 0.9208 -0.3901 Baa -0.0775 -41.345 -14.753 -13.791 0.0000 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.232 -10.431 -9.751 1.0000 0.0000 0.0000 Bcc 0.1323 70.578 25.184 23.542 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.30988 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99706 7 C 1 px Ryd( 3p) 0.00225 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02581 11 C 1 py Ryd( 3p) 0.00332 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88554 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88538 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88519 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22617 1.99922 4.21829 0.00866 6.22617 H 2 0.11299 0.00000 0.88538 0.00163 0.88701 H 3 0.11318 0.00000 0.88519 0.00163 0.88682 ======================================================================= * Total * 0.00000 1.99922 5.98886 0.01192 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9611% of 2) Valence 5.98886 ( 99.8144% of 6) Natural Minimal Basis 7.98808 ( 99.8511% of 8) Natural Rydberg Basis 0.01192 ( 0.1489% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72107 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99706 7 C 1 px Ryd( 3p) 0.00225 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51290 11 C 1 py Ryd( 3p) 0.00166 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85572 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45264 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45257 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09247 0.99979 3.08676 0.00593 4.09247 H 2 0.04620 0.00000 0.45264 0.00116 0.45380 H 3 0.04627 0.00000 0.45257 0.00116 0.45373 ======================================================================= * Total * -1.00000 0.99979 3.99197 0.00824 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99197 ( 99.7993% of 4) Natural Minimal Basis 4.99176 ( 99.8352% of 5) Natural Rydberg Basis 0.00824 ( 0.1648% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99618 0.00382 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99639 ( 99.910% of 4) ================== ============================ Total Lewis 4.99618 ( 99.924% of 5) ----------------------------------------------------- Valence non-Lewis 0.00211 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00382 ( 0.076% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99888) BD ( 1) C 1 - H 2 ( 54.71%) 0.7397* C 1 s( 33.02%)p 2.03( 66.90%)d 0.00( 0.08%) 0.0000 0.5745 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 0.0402 0.0001 0.0000 -0.4117 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.29%) 0.6730* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99888) BD ( 1) C 1 - H 3 ( 54.72%) 0.7397* C 1 s( 32.99%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 0.5743 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.0401 -0.0001 0.0000 -0.4117 -0.0077 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.96%)p 1.94( 66.04%)d 0.00( 0.00%) 0.0001 0.5824 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8124 -0.0212 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.34%)p 0.84( 45.66%) -0.0008 0.6904 0.2466 -0.0772 0.0000 0.0715 0.6719 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.99%)p 0.05( 5.01%) -0.0065 -0.3886 0.8938 0.0061 0.0000 -0.2034 0.0936 26. (0.00004) RY*( 4) H 2 s( 38.52%)p 1.60( 61.48%) 27. (0.00000) RY*( 5) H 2 s( 74.08%)p 0.35( 25.92%) 28. (0.00000) RY*( 6) H 2 s( 38.13%)p 1.62( 61.87%) 29. (0.00038) RY*( 1) H 3 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6917 0.2442 -0.0771 0.0000 -0.0707 0.6715 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.90%)p 0.05( 5.10%) -0.0065 -0.3850 0.8948 0.0066 0.0000 0.2056 0.0935 32. (0.00004) RY*( 4) H 3 s( 38.61%)p 1.59( 61.39%) 33. (0.00000) RY*( 5) H 3 s( 73.93%)p 0.35( 26.07%) 34. (0.00000) RY*( 6) H 3 s( 38.22%)p 1.62( 61.78%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.29%) 0.6730* C 1 s( 33.02%)p 2.03( 66.90%)d 0.00( 0.08%) 0.0000 -0.5745 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 -0.0402 -0.0001 0.0000 0.4117 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.71%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00105) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 32.99%)p 2.03( 66.92%)d 0.00( 0.08%) 0.0000 -0.5743 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 0.0401 0.0001 0.0000 0.4117 0.0077 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99888 2. BD ( 1) C 1 - H 3 0.99888 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00105 ------------------------------- Total Lewis 4.99618 ( 99.9236%) Valence non-Lewis 0.00211 ( 0.0422%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58881 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 3p) 0.00000 9 C 1 px Ryd( 4p) 0.00000 10 C 1 py Val( 2p) 0.51290 11 C 1 py Ryd( 3p) 0.00166 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02982 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43274 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43262 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86630 0.99943 1.13153 0.00273 2.13370 H 2 0.06679 0.00000 0.43274 0.00047 0.43321 H 3 0.06691 0.00000 0.43262 0.00047 0.43309 ======================================================================= * Total * 1.00000 0.99943 1.99689 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9434% of 1) Valence 1.99689 ( 99.8446% of 2) Natural Minimal Basis 2.99633 ( 99.8775% of 3) Natural Rydberg Basis 0.00367 ( 0.1225% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99376 0.00624 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99432 ( 99.716% of 2) ================== ============================ Total Lewis 2.99376 ( 99.792% of 3) ----------------------------------------------------- Valence non-Lewis 0.00591 ( 0.197% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00624 ( 0.208% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99716) BD ( 1) C 1 - H 2 ( 56.73%) 0.7532* C 1 s( 47.58%)p 1.10( 52.34%)d 0.00( 0.08%) 0.0000 0.6898 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 0.0402 0.0001 0.0000 -0.1544 -0.0131 -0.0007 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.27%) 0.6578* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99716) BD ( 1) C 1 - H 3 ( 56.74%) 0.7533* C 1 s( 47.57%)p 1.10( 52.36%)d 0.00( 0.07%) 0.0000 0.6897 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.0401 -0.0001 0.0000 -0.1540 -0.0130 -0.0006 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.82%)p19.72( 95.07%)d 0.02( 0.11%) 0.0000 0.2193 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.9745 0.0312 -0.0009 -0.0065 0.0000 0.0000 -0.0001 0.0329 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.57( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.42%)p 0.03( 2.58%) -0.0045 -0.5676 0.8074 -0.0112 0.0000 -0.1576 -0.0312 24. (0.00006) RY*( 2) H 2 s( 68.12%)p 0.47( 31.88%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.23%)p 2.01( 66.77%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.71( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.35%)p 0.03( 2.65%) -0.0045 -0.5637 0.8097 -0.0109 0.0000 0.1598 -0.0306 30. (0.00006) RY*( 2) H 3 s( 68.10%)p 0.47( 31.90%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.32%)p 2.00( 66.68%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p75.69( 98.70%) 35. (0.00275) BD*( 1) C 1 - H 2 ( 43.27%) 0.6578* C 1 s( 47.58%)p 1.10( 52.34%)d 0.00( 0.08%) 0.0000 -0.6898 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 -0.0402 -0.0001 0.0000 0.1544 0.0131 0.0007 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.73%) -0.7532* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00275) BD*( 1) C 1 - H 3 ( 43.26%) 0.6577* C 1 s( 47.57%)p 1.10( 52.36%)d 0.00( 0.07%) 0.0000 -0.6897 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 0.0401 0.0001 0.0000 0.1540 0.0130 0.0006 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99716 2. BD ( 1) C 1 - H 3 0.99716 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00275 36. BD*( 1) C 1 - H 3 0.00275 ------------------------------- Total Lewis 2.99376 ( 99.7919%) Valence non-Lewis 0.00591 ( 0.1969%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000603741 0.000108004 2 1 0.000000000 0.000462685 -0.000181629 3 1 0.000000000 0.000141056 0.000073625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603741 RMS 0.000268443 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1444544599 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641805374 A.U. after 8 cycles Convg = 0.6900D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20107 -0.63347 -0.44773 -0.12404 -0.10303 Alpha virt. eigenvalues -- 0.00026 0.03177 0.07269 0.07636 0.10970 Alpha virt. eigenvalues -- 0.11299 0.14336 0.19092 0.42484 0.48183 Alpha virt. eigenvalues -- 0.54483 0.55216 0.65100 0.75888 1.01775 Alpha virt. eigenvalues -- 1.19959 1.22771 1.30118 1.49798 1.68734 Alpha virt. eigenvalues -- 1.79094 1.88661 2.01548 2.36734 2.50037 Alpha virt. eigenvalues -- 2.55475 2.64319 2.70800 2.90066 3.64721 Alpha virt. eigenvalues -- 23.77434 Electronic spatial extent (au): = 24.6018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= -0.6930 Tot= 0.6930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4609 YY= -5.9419 ZZ= -7.9018 XY= 0.0000 XZ= 0.0000 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0260 YY= 1.4929 ZZ= -0.4669 XY= 0.0000 XZ= 0.0000 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0012 ZZZ= -1.1915 XYY= 0.0000 XXY= 0.0005 XXZ= -0.4192 XZZ= 0.0000 YZZ= -0.0002 YYZ= -1.0297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7510 YYYY= -13.9851 ZZZZ= -11.7362 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -4.8438 XXZZ= -3.9278 YYZZ= -4.4822 XXYZ= -0.0007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.144454459927D+00 E-N=-1.029244002442D+02 KE= 3.898922225474D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34177 192.10516 68.54790 64.07938 2 H(1) 0.01385 30.95324 11.04489 10.32489 3 H(1) 0.01385 30.95504 11.04553 10.32549 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704554 -1.138117 0.433562 2 Atom -0.054814 0.100563 -0.045749 3 Atom -0.054802 0.100395 -0.045593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000765 2 Atom 0.000000 0.000000 -0.075206 3 Atom 0.000000 0.000000 0.075297 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1381 -152.724 -54.496 -50.943 0.0000 1.0000 0.0005 1 C(13) Bbb 0.4336 58.180 20.760 19.407 0.0000 -0.0005 1.0000 Bcc 0.7046 94.544 33.736 31.537 1.0000 0.0000 0.0000 Baa -0.0775 -41.356 -14.757 -13.795 0.0000 0.3891 0.9212 2 H(1) Bbb -0.0548 -29.246 -10.436 -9.756 1.0000 0.0000 0.0000 Bcc 0.1323 70.602 25.193 23.550 0.0000 0.9212 -0.3891 Baa -0.0775 -41.334 -14.749 -13.788 0.0000 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.240 -10.433 -9.753 1.0000 0.0000 0.0000 Bcc 0.1323 70.574 25.182 23.541 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31005 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02584 11 C 1 py Ryd( 3p) 0.00331 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88567 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88517 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88509 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22649 1.99922 4.21862 0.00864 6.22649 H 2 0.11321 0.00000 0.88517 0.00163 0.88679 H 3 0.11329 0.00000 0.88509 0.00163 0.88671 ======================================================================= * Total * 0.00000 1.99922 5.98888 0.01190 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9612% of 2) Valence 5.98888 ( 99.8146% of 6) Natural Minimal Basis 7.98810 ( 99.8512% of 8) Natural Rydberg Basis 0.01190 ( 0.1488% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72104 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51292 11 C 1 py Ryd( 3p) 0.00166 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85592 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45254 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00011 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45251 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09264 0.99979 3.08694 0.00592 4.09264 H 2 0.04631 0.00000 0.45254 0.00116 0.45369 H 3 0.04634 0.00000 0.45251 0.00116 0.45366 ======================================================================= * Total * -1.00000 0.99979 3.99198 0.00823 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99198 ( 99.7995% of 4) Natural Minimal Basis 4.99177 ( 99.8354% of 5) Natural Rydberg Basis 0.00823 ( 0.1646% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.909% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.72%) 0.7398* C 1 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.08%) 0.0000 0.5746 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 0.0401 0.0001 0.0000 -0.4112 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.73%) 0.7398* C 1 s( 33.02%)p 2.03( 66.90%)d 0.00( 0.08%) 0.0000 0.5745 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 -0.0401 -0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.27%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 33.93%)p 1.95( 66.07%)d 0.00( 0.00%) 0.0001 0.5821 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.8126 -0.0212 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.38%)p 0.84( 45.62%) -0.0007 0.6903 0.2475 -0.0772 0.0000 0.0710 0.6717 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.89%)p 0.05( 5.11%) -0.0065 -0.3905 0.8924 0.0062 0.0000 -0.2050 0.0950 26. (0.00004) RY*( 4) H 2 s( 38.61%)p 1.59( 61.39%) 27. (0.00000) RY*( 5) H 2 s( 73.92%)p 0.35( 26.08%) 28. (0.00000) RY*( 6) H 2 s( 38.27%)p 1.61( 61.73%) 29. (0.00038) RY*( 1) H 3 s( 54.40%)p 0.84( 45.60%) -0.0007 0.6909 0.2465 -0.0771 0.0000 -0.0714 0.6715 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.86%)p 0.05( 5.14%) -0.0066 -0.3890 0.8929 0.0064 0.0000 0.2059 0.0951 32. (0.00004) RY*( 4) H 3 s( 38.64%)p 1.59( 61.36%) 33. (0.00000) RY*( 5) H 3 s( 73.87%)p 0.35( 26.13%) 34. (0.00000) RY*( 6) H 3 s( 38.29%)p 1.61( 61.71%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.28%) 0.6729* C 1 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.08%) 0.0000 -0.5746 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.0401 -0.0001 0.0000 0.4112 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0036 ( 54.72%) -0.7398* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.27%) 0.6729* C 1 s( 33.02%)p 2.03( 66.90%)d 0.00( 0.08%) 0.0000 -0.5745 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 0.0401 0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.73%) -0.7398* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 119.3 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9233%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0343%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99944 2 C 1 S Val( 2S) 0.58902 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 3p) 0.00000 9 C 1 px Ryd( 4p) 0.00000 10 C 1 py Val( 2p) 0.51292 11 C 1 py Ryd( 3p) 0.00166 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02975 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43263 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43258 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86615 0.99944 1.13169 0.00273 2.13385 H 2 0.06690 0.00000 0.43263 0.00047 0.43310 H 3 0.06695 0.00000 0.43258 0.00047 0.43305 ======================================================================= * Total * 1.00000 0.99944 1.99689 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99944 ( 99.9435% of 1) Valence 1.99689 ( 99.8447% of 2) Natural Minimal Basis 2.99633 ( 99.8776% of 3) Natural Rydberg Basis 0.00367 ( 0.1224% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99374 0.00626 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99944 ( 99.944% of 1) Valence Lewis 1.99431 ( 99.715% of 2) ================== ============================ Total Lewis 2.99374 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00592 ( 0.197% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00626 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99715) BD ( 1) C 1 - H 2 ( 56.74%) 0.7533* C 1 s( 47.59%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 0.6898 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0401 0.0001 0.0000 -0.1537 -0.0130 -0.0007 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0043 ( 43.26%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99715) BD ( 1) C 1 - H 3 ( 56.75%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6897 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0401 -0.0001 0.0000 -0.1543 -0.0130 -0.0007 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.25%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99944) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.81%)p19.77( 95.08%)d 0.02( 0.11%) 0.0000 0.2191 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.9746 0.0312 -0.0009 -0.0065 0.0000 0.0000 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.59( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00011) RY*( 1) H 2 s( 97.37%)p 0.03( 2.63%) -0.0045 -0.5697 0.8056 -0.0111 0.0000 -0.1593 -0.0303 24. (0.00006) RY*( 2) H 2 s( 68.04%)p 0.47( 31.96%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.36%)p 2.00( 66.64%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.80( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.34%)p 0.03( 2.66%) -0.0046 -0.5680 0.8066 -0.0110 0.0000 0.1602 -0.0299 30. (0.00006) RY*( 2) H 3 s( 68.03%)p 0.47( 31.97%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.39%)p 1.99( 66.61%) 34. (0.00000) RY*( 6) H 3 s( 1.31%)p75.27( 98.69%) 35. (0.00276) BD*( 1) C 1 - H 2 ( 43.26%) 0.6577* C 1 s( 47.59%)p 1.10( 52.34%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0401 -0.0001 0.0000 0.1537 0.0130 0.0007 0.0006 0.0000 0.0000 0.0213 0.0167 0.0043 ( 56.74%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00276) BD*( 1) C 1 - H 3 ( 43.25%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6897 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0401 0.0001 0.0000 0.1543 0.0130 0.0007 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.75%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 112.9 90.0 102.7 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99715 2. BD ( 1) C 1 - H 3 0.99715 3. CR ( 1) C 1 0.99944 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00011 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00276 36. BD*( 1) C 1 - H 3 0.00276 ------------------------------- Total Lewis 2.99374 ( 99.7915%) Valence non-Lewis 0.00592 ( 0.1973%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000254559 0.000055930 2 1 0.000000000 0.000080327 -0.000081733 3 1 0.000000000 0.000174233 0.000025803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254559 RMS 0.000111597 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1423373204 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Initial guess read from the read-write file: 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2218043. SCF Done: E(ROB+HF-LYP) = -39.1641803666 A.U. after 8 cycles Convg = 0.6917D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20116 -0.63340 -0.44753 -0.12412 -0.10303 Alpha virt. eigenvalues -- 0.00024 0.03178 0.07269 0.07636 0.10976 Alpha virt. eigenvalues -- 0.11292 0.14333 0.19082 0.42499 0.48147 Alpha virt. eigenvalues -- 0.54483 0.55217 0.65080 0.75882 1.01780 Alpha virt. eigenvalues -- 1.19912 1.22741 1.30169 1.49790 1.68768 Alpha virt. eigenvalues -- 1.78990 1.88730 2.01463 2.36733 2.49953 Alpha virt. eigenvalues -- 2.55543 2.64205 2.70795 2.89980 3.64740 Alpha virt. eigenvalues -- 23.77316 Electronic spatial extent (au): = 24.6073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.6936 Tot= 0.6936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4616 YY= -5.9444 ZZ= -7.8999 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0263 YY= 1.4909 ZZ= -0.4646 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= -1.1863 XYY= 0.0000 XXY= -0.0005 XXZ= -0.4173 XZZ= 0.0000 YZZ= 0.0002 YYZ= -1.0300 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7516 YYYY= -13.9948 ZZZZ= -11.7378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0016 XXYY= -4.8452 XXZZ= -3.9283 YYZZ= -4.4817 XXYZ= 0.0007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.142337320385D+00 E-N=-1.029195916113D+02 KE= 3.898828782739D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34287 192.72825 68.77023 64.28723 2 H(1) 0.01389 31.04838 11.07884 10.35663 3 H(1) 0.01389 31.04658 11.07819 10.35602 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704929 -1.137902 0.432973 2 Atom -0.054757 0.100236 -0.045479 3 Atom -0.054770 0.100404 -0.045635 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000765 2 Atom 0.000000 0.000000 -0.075389 3 Atom 0.000000 0.000000 0.075299 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1379 -152.696 -54.486 -50.934 0.0000 1.0000 -0.0005 1 C(13) Bbb 0.4330 58.101 20.732 19.380 0.0000 0.0005 1.0000 Bcc 0.7049 94.595 33.754 31.553 1.0000 0.0000 0.0000 Baa -0.0775 -41.330 -14.748 -13.786 0.0000 0.3906 0.9206 2 H(1) Bbb -0.0548 -29.216 -10.425 -9.745 1.0000 0.0000 0.0000 Bcc 0.1322 70.546 25.173 23.532 0.0000 0.9206 -0.3906 Baa -0.0775 -41.353 -14.756 -13.794 0.0000 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.222 -10.427 -9.748 1.0000 0.0000 0.0000 Bcc 0.1323 70.575 25.183 23.541 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- ******************************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: 4152 in NPA, 5323 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 2 C 1 S Val( 2S) 1.31042 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 1.02574 11 C 1 py Ryd( 3p) 0.00330 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.88532 15 C 1 pz Ryd( 3p) 0.00073 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00093 21 C 1 dx2y2 Ryd( 3d) 0.00076 22 C 1 dz2 Ryd( 3d) 0.00005 23 H 2 S Val( 1S) 0.88513 24 H 2 S Ryd( 2S) 0.00027 25 H 2 S Ryd( 3S) 0.00018 26 H 2 S Ryd( 4S) 0.00002 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00058 29 H 2 pz Ryd( 2p) 0.00025 30 H 3 S Val( 1S) 0.88521 31 H 3 S Ryd( 2S) 0.00027 32 H 3 S Ryd( 3S) 0.00018 33 H 3 S Ryd( 4S) 0.00002 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00058 36 H 3 pz Ryd( 2p) 0.00025 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22641 1.99922 4.21855 0.00863 6.22641 H 2 0.11324 0.00000 0.88513 0.00163 0.88676 H 3 0.11316 0.00000 0.88521 0.00163 0.88684 ======================================================================= * Total * 0.00000 1.99922 5.98889 0.01189 8.00000 Natural Population -------------------------------------------------------- Core 1.99922 ( 99.9611% of 2) Valence 5.98889 ( 99.8148% of 6) Natural Minimal Basis 7.98811 ( 99.8514% of 8) Natural Rydberg Basis 0.01189 ( 0.1486% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.31)2p( 2.91)3p( 0.01) H 2 1S( 0.89) H 3 1S( 0.89) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99979 2 C 1 S Val( 2S) 0.72141 3 C 1 S Ryd( 3S) 0.00055 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.99707 7 C 1 px Ryd( 3p) 0.00224 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.51287 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.85548 15 C 1 pz Ryd( 3p) 0.00052 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00003 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00042 22 C 1 dz2 Ryd( 3d) 0.00003 23 H 2 S Val( 1S) 0.45256 24 H 2 S Ryd( 2S) 0.00021 25 H 2 S Ryd( 3S) 0.00010 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00033 28 H 2 py Ryd( 2p) 0.00031 29 H 2 pz Ryd( 2p) 0.00020 30 H 3 S Val( 1S) 0.45260 31 H 3 S Ryd( 2S) 0.00021 32 H 3 S Ryd( 3S) 0.00010 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00033 35 H 3 py Ryd( 2p) 0.00031 36 H 3 pz Ryd( 2p) 0.00020 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.09253 0.99979 3.08683 0.00591 4.09253 H 2 0.04628 0.00000 0.45256 0.00116 0.45372 H 3 0.04625 0.00000 0.45260 0.00116 0.45375 ======================================================================= * Total * -1.00000 0.99979 3.99199 0.00822 5.00000 Natural Population -------------------------------------------------------- Core 0.99979 ( 99.9788% of 1) Valence 3.99199 ( 99.7998% of 4) Natural Minimal Basis 4.99178 ( 99.8356% of 5) Natural Rydberg Basis 0.00822 ( 0.1644% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.72)2p( 2.37) H 2 1S( 0.45) H 3 1S( 0.45) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.99617 0.00383 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99979 ( 99.979% of 1) Valence Lewis 3.99638 ( 99.910% of 4) ================== ============================ Total Lewis 4.99617 ( 99.923% of 5) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.042% of 5) Rydberg non-Lewis 0.00171 ( 0.034% of 5) ================== ============================ Total non-Lewis 0.00383 ( 0.077% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99887) BD ( 1) C 1 - H 2 ( 54.72%) 0.7397* C 1 s( 32.97%)p 2.03( 66.95%)d 0.00( 0.08%) 0.0000 0.5741 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 0.0400 0.0001 0.0000 -0.4124 -0.0078 -0.0001 -0.0003 0.0000 0.0000 -0.0213 -0.0189 -0.0035 ( 45.28%) 0.6729* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 -0.0254 0.0062 2. (0.99887) BD ( 1) C 1 - H 3 ( 54.72%) 0.7397* C 1 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.08%) 0.0000 0.5742 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.0401 -0.0001 0.0000 -0.4118 -0.0078 -0.0001 -0.0003 0.0000 0.0000 0.0213 -0.0189 -0.0036 ( 45.28%) 0.6729* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0001 0.0005 0.0000 0.0254 0.0062 3. (0.99979) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99934) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0474 0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 5. (0.99929) LP ( 2) C 1 s( 34.03%)p 1.94( 65.97%)d 0.00( 0.00%) 0.0001 0.5830 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.8120 -0.0211 -0.0019 -0.0011 0.0000 0.0000 0.0000 0.0026 -0.0034 6. (0.00000) RY*( 1) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.04%)p 0.76( 0.03%)d99.99( 99.93%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00038) RY*( 1) H 2 s( 54.44%)p 0.84( 45.56%) -0.0008 0.6928 0.2418 -0.0774 0.0000 0.0714 0.6712 24. (0.00033) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00010) RY*( 3) H 2 s( 94.88%)p 0.05( 5.12%) -0.0065 -0.3813 0.8963 0.0067 0.0000 -0.2060 0.0933 26. (0.00004) RY*( 4) H 2 s( 38.72%)p 1.58( 61.28%) 27. (0.00000) RY*( 5) H 2 s( 73.83%)p 0.35( 26.17%) 28. (0.00000) RY*( 6) H 2 s( 38.20%)p 1.62( 61.80%) 29. (0.00038) RY*( 1) H 3 s( 54.41%)p 0.84( 45.59%) -0.0008 0.6922 0.2428 -0.0774 0.0000 -0.0710 0.6715 30. (0.00033) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00010) RY*( 3) H 3 s( 94.92%)p 0.05( 5.08%) -0.0065 -0.3828 0.8959 0.0065 0.0000 0.2052 0.0931 32. (0.00004) RY*( 4) H 3 s( 38.68%)p 1.58( 61.32%) 33. (0.00000) RY*( 5) H 3 s( 73.87%)p 0.35( 26.13%) 34. (0.00000) RY*( 6) H 3 s( 38.18%)p 1.62( 61.82%) 35. (0.00106) BD*( 1) C 1 - H 2 ( 45.28%) 0.6729* C 1 s( 32.97%)p 2.03( 66.95%)d 0.00( 0.08%) 0.0000 -0.5741 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 -0.0400 -0.0001 0.0000 0.4124 0.0078 0.0001 0.0003 0.0000 0.0000 0.0213 0.0189 0.0035 ( 54.72%) -0.7397* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 0.0254 -0.0062 36. (0.00106) BD*( 1) C 1 - H 3 ( 45.28%) 0.6729* C 1 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.08%) 0.0000 -0.5742 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 0.0401 0.0001 0.0000 0.4118 0.0078 0.0001 0.0003 0.0000 0.0000 -0.0213 0.0189 0.0036 ( 54.72%) -0.7397* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0001 -0.0005 0.0000 -0.0254 -0.0062 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 113.0 90.0 119.4 90.0 6.5 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 119.4 270.0 6.5 -- -- -- 4. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99887 2. BD ( 1) C 1 - H 3 0.99887 3. CR ( 1) C 1 0.99979 4. LP ( 1) C 1 0.99934 5. LP ( 2) C 1 0.99929 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00038 24. RY*( 2) H 2 0.00033 25. RY*( 3) H 2 0.00010 26. RY*( 4) H 2 0.00004 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00038 30. RY*( 2) H 3 0.00033 31. RY*( 3) H 3 0.00010 32. RY*( 4) H 3 0.00004 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00106 36. BD*( 1) C 1 - H 3 0.00106 ------------------------------- Total Lewis 4.99617 ( 99.9234%) Valence non-Lewis 0.00212 ( 0.0424%) Rydberg non-Lewis 0.00171 ( 0.0342%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99943 2 C 1 S Val( 2S) 0.58901 3 C 1 S Ryd( 3S) 0.00003 4 C 1 S Ryd( 5S) 0.00000 5 C 1 S Ryd( 4S) 0.00000 6 C 1 px Val( 2p) 0.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 3p) 0.00000 9 C 1 px Ryd( 4p) 0.00000 10 C 1 py Val( 2p) 0.51287 11 C 1 py Ryd( 3p) 0.00165 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.02984 15 C 1 pz Ryd( 3p) 0.00021 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxz Ryd( 3d) 0.00000 20 C 1 dyz Ryd( 3d) 0.00047 21 C 1 dx2y2 Ryd( 3d) 0.00034 22 C 1 dz2 Ryd( 3d) 0.00002 23 H 2 S Val( 1S) 0.43256 24 H 2 S Ryd( 3S) 0.00006 25 H 2 S Ryd( 2S) 0.00008 26 H 2 S Ryd( 4S) 0.00001 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00027 29 H 2 pz Ryd( 2p) 0.00005 30 H 3 S Val( 1S) 0.43261 31 H 3 S Ryd( 3S) 0.00006 32 H 3 S Ryd( 2S) 0.00008 33 H 3 S Ryd( 4S) 0.00001 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00027 36 H 3 pz Ryd( 2p) 0.00005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86612 0.99943 1.13172 0.00272 2.13388 H 2 0.06696 0.00000 0.43256 0.00047 0.43304 H 3 0.06692 0.00000 0.43261 0.00047 0.43308 ======================================================================= * Total * 1.00000 0.99943 1.99690 0.00367 3.00000 Natural Population -------------------------------------------------------- Core 0.99943 ( 99.9435% of 1) Valence 1.99690 ( 99.8449% of 2) Natural Minimal Basis 2.99633 ( 99.8778% of 3) Natural Rydberg Basis 0.00367 ( 0.1222% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.59)2p( 0.54) H 2 1S( 0.43) H 3 1S( 0.43) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.99373 0.00627 1 2 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99943 ( 99.943% of 1) Valence Lewis 1.99429 ( 99.715% of 2) ================== ============================ Total Lewis 2.99373 ( 99.791% of 3) ----------------------------------------------------- Valence non-Lewis 0.00594 ( 0.198% of 3) Rydberg non-Lewis 0.00034 ( 0.011% of 3) ================== ============================ Total non-Lewis 0.00627 ( 0.209% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99715) BD ( 1) C 1 - H 2 ( 56.75%) 0.7533* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6897 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.0400 0.0001 0.0000 -0.1545 -0.0130 -0.0006 -0.0006 0.0000 0.0000 -0.0213 -0.0167 -0.0042 ( 43.25%) 0.6577* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 -0.0249 0.0108 2. (0.99715) BD ( 1) C 1 - H 3 ( 56.74%) 0.7533* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 0.6898 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7057 -0.0401 -0.0001 0.0000 -0.1539 -0.0130 -0.0007 -0.0006 0.0000 0.0000 0.0213 -0.0167 -0.0042 ( 43.26%) 0.6577* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0018 0.0024 -0.0001 0.0000 0.0249 0.0108 3. (0.99943) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00040) LP*( 1) C 1 s( 4.82%)p19.71( 95.07%)d 0.02( 0.11%) 0.0000 0.2194 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.9745 0.0310 -0.0010 -0.0065 0.0000 0.0000 0.0000 0.0330 0.0012 5. (0.00000) LP*( 2) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(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(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY*(16) C 1 s( 0.02%)p 5.60( 0.14%)d99.99( 99.84%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00010) RY*( 1) H 2 s( 97.35%)p 0.03( 2.65%) -0.0045 -0.5611 0.8115 -0.0110 0.0000 -0.1598 -0.0310 24. (0.00006) RY*( 2) H 2 s( 68.14%)p 0.47( 31.86%) 25. (0.00000) RY*( 3) H 2 s(100.00%)p 0.00( 0.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) H 2 s( 33.28%)p 2.00( 66.72%) 28. (0.00000) RY*( 6) H 2 s( 1.30%)p75.64( 98.70%) 29. (0.00011) RY*( 1) H 3 s( 97.38%)p 0.03( 2.62%) -0.0045 -0.5628 0.8105 -0.0112 0.0000 0.1589 -0.0314 30. (0.00006) RY*( 2) H 3 s( 68.15%)p 0.47( 31.85%) 31. (0.00000) RY*( 3) H 3 s(100.00%)p 0.00( 0.00%) 32. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5) H 3 s( 33.25%)p 2.01( 66.75%) 34. (0.00000) RY*( 6) H 3 s( 1.30%)p76.18( 98.70%) 35. (0.00277) BD*( 1) C 1 - H 2 ( 43.25%) 0.6577* C 1 s( 47.57%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6897 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0400 -0.0001 0.0000 0.1545 0.0130 0.0006 0.0006 0.0000 0.0000 0.0213 0.0167 0.0042 ( 56.75%) -0.7533* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 0.0249 -0.0108 36. (0.00277) BD*( 1) C 1 - H 3 ( 43.26%) 0.6577* C 1 s( 47.58%)p 1.10( 52.35%)d 0.00( 0.07%) 0.0000 -0.6898 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7057 0.0401 0.0001 0.0000 0.1539 0.0130 0.0007 0.0006 0.0000 0.0000 -0.0213 0.0167 0.0042 ( 56.74%) -0.7533* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0018 -0.0024 0.0001 0.0000 -0.0249 -0.0108 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 113.0 90.0 102.8 90.0 10.2 -- -- -- 2. BD ( 1) C 1 - H 3 112.9 270.0 102.7 270.0 10.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CH2) 1. BD ( 1) C 1 - H 2 0.99715 2. BD ( 1) C 1 - H 3 0.99715 3. CR ( 1) C 1 0.99943 4. LP*( 1) C 1 0.00040 5. LP*( 2) C 1 0.00000 6. RY*( 1) C 1 0.00000 7. RY*( 2) C 1 0.00000 8. RY*( 3) C 1 0.00000 9. RY*( 4) C 1 0.00000 10. RY*( 5) C 1 0.00000 11. RY*( 6) C 1 0.00000 12. RY*( 7) C 1 0.00000 13. RY*( 8) C 1 0.00000 14. RY*( 9) C 1 0.00000 15. RY*( 10) C 1 0.00000 16. RY*( 11) C 1 0.00000 17. RY*( 12) C 1 0.00000 18. RY*( 13) C 1 0.00000 19. RY*( 14) C 1 0.00000 20. RY*( 15) C 1 0.00000 21. RY*( 16) C 1 0.00000 22. RY*( 17) C 1 0.00000 23. RY*( 1) H 2 0.00010 24. RY*( 2) H 2 0.00006 25. RY*( 3) H 2 0.00000 26. RY*( 4) H 2 0.00000 27. RY*( 5) H 2 0.00000 28. RY*( 6) H 2 0.00000 29. RY*( 1) H 3 0.00011 30. RY*( 2) H 3 0.00006 31. RY*( 3) H 3 0.00000 32. RY*( 4) H 3 0.00000 33. RY*( 5) H 3 0.00000 34. RY*( 6) H 3 0.00000 35. BD*( 1) C 1 - H 2 0.00277 36. BD*( 1) C 1 - H 3 0.00277 ------------------------------- Total Lewis 2.99373 ( 99.7910%) Valence non-Lewis 0.00594 ( 0.1978%) Rydberg non-Lewis 0.00034 ( 0.0112%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000254290 -0.000236784 2 1 0.000000000 -0.000371515 0.000172330 3 1 0.000000000 0.000117225 0.000064454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371515 RMS 0.000184496 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 2. Maximum difference in off-diagonal FC elements: I= 8 J= 2 Difference= 1.5185452131D-06 Max difference between analytic and numerical forces: I= 5 Difference= 4.9459798968D-07 Full mass-weighted force constant matrix: Low frequencies --- -0.0758 -0.0210 0.0007 46.9563 52.0550 53.0504 Low frequencies --- 1083.2406 3111.9786 3354.4314 Diagonal vibrational polarizability: 0.0000000 0.0000583 0.2612118 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 A1 A1 B2 Frequencies -- 1083.2406 3111.9786 3354.4314 Red. masses -- 1.1365 1.0269 1.1379 Frc consts -- 0.7857 5.8592 7.5435 IR Inten -- 11.3283 0.5059 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.11 0.00 2 1 0.00 -0.28 -0.64 0.00 0.66 -0.25 0.00 -0.65 0.27 3 1 0.00 0.28 -0.64 0.00 -0.66 -0.25 0.00 -0.65 -0.27 ------------------- - 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 Molecular mass: 14.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.08952 7.12954 8.21906 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 79.49700 12.14858 10.53816 Rotational constants (GHZ): 1656.45060 253.13570 219.57991 Zero-point vibrational energy 45156.9 (Joules/Mol) 10.79277 (Kcal/Mol) Vibrational temperatures: 1558.54 4477.44 4826.27 (Kelvin) Zero-point correction= 0.017199 (Hartree/Particle) Thermal correction to Energy= 0.020059 Thermal correction to Enthalpy= 0.021003 Thermal correction to Gibbs Free Energy= -0.001170 Sum of electronic and zero-point Energies= -39.146981 Sum of electronic and thermal Energies= -39.144122 Sum of electronic and thermal Enthalpies= -39.143178 Sum of electronic and thermal Free Energies= -39.165350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.587 6.256 46.666 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 33.861 Rotational 0.889 2.981 10.555 Vibrational 10.809 0.295 0.067 Q Log10(Q) Ln(Q) Total Bot 0.345196D+01 0.538066 1.238943 Total V=0 0.281326D+09 8.449210 19.455026 Vib (Bot) 0.123365D-07 -7.908807 -18.210700 Vib (V=0) 0.100540D+01 0.002338 0.005382 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.206241D+07 6.314375 14.539386 Rotational 0.452248D+02 1.655377 3.811645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000090241 2 1 0.000000000 -0.000145739 0.000045120 3 1 0.000000000 0.000145739 0.000045120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145739 RMS 0.000077957 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) -0.000090( 7) 2 H 0.000000( 2) -0.000146( 5) 0.000045( 8) 3 H 0.000000( 3) 0.000146( 6) 0.000045( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000145739 RMS 0.000077957 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00018 Y1 0.00000 0.63746 Z1 0.00000 0.00000 0.15490 X2 -0.00009 0.00000 0.00000 0.00009 Y2 0.00000 -0.31873 0.10447 0.00000 0.32119 Z2 0.00000 0.13464 -0.07745 0.00000 -0.11955 X3 -0.00009 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 -0.31873 -0.10447 0.00000 -0.00246 Z3 0.00000 -0.13464 -0.07745 0.00000 0.01508 Z2 X3 Y3 Z3 Z2 0.06722 X3 0.00000 0.00009 Y3 -0.01508 0.00000 0.32119 Z3 0.01023 0.00000 0.11955 0.06722 Eigenvalues --- 0.08056 0.43476 0.83907 Angle between quadratic step and forces= 31.36 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000010 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 0.19864 -0.00009 0.00000 0.00002 0.00003 0.19867 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.88072 -0.00015 0.00000 -0.00046 -0.00046 1.88025 Z2 -0.59592 0.00005 0.00000 -0.00002 -0.00001 -0.59593 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.88072 0.00015 0.00000 0.00046 0.00046 -1.88025 Z3 -0.59592 0.00005 0.00000 -0.00002 -0.00001 -0.59593 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-6.570966D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|ROB3LYP|6-311++G(d,p)|C1H2(3)|PCUSER|13-Mar-2011|0|| # freq rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo)||Title C ard Required||0,3|C,0.,0.,0.105116|H,0.,0.995232,-0.315347|H,0.,-0.995 232,-0.315347||Version=IA32W-G03RevE.01|State=3-B1|HF=-39.1641806|RMSD =9.329e-009|RMSF=7.796e-005|ZeroPoint=0.0171994|Thermal=0.0200586|Dipo le=0.,0.,-0.2727648|DipoleDeriv=-0.3433773,0.,0.,0.,-0.0516033,0.,0.,0 .,-0.1425095,0.1716947,0.,0.,0.,0.0258018,0.0137242,0.,0.0615849,0.071 2453,0.1716947,0.,0.,0.,0.0258018,-0.0137242,0.,-0.0615849,0.0712453|P G=C02V [C2(C1),SGV(H2)]|NImag=0||0.00017662,0.,0.63746217,0.,0.,0.1548 9818,-0.00008841,0.,0.,0.00008630,0.,-0.31873033,0.10446992,0.,0.32119 242,0.,0.13463615,-0.07744900,0.,-0.11955247,0.06722220,-0.00008841,0. ,0.,0.00000221,0.,0.,0.00008630,0.,-0.31873033,-0.10446992,0.,-0.00246 285,-0.01508293,0.,0.32119242,0.,-0.13463615,-0.07744900,0.,0.01508293 ,0.01022671,0.,0.11955247,0.06722220||0.,0.,0.00009024,0.,0.00014574,- 0.00004512,0.,-0.00014574,-0.00004512|||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITES Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:22:54 2011.