Entering Link 1 = C:\G03W\l1.exe PID= 3908. 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_Singlet_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 = 1 C 0. 0. 0.17607 H 0. 0.86239 -0.52821 H 0. -0.86239 -0.52821 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 0.176070 2 1 0 0.000000 0.862389 -0.528211 3 1 0 0.000000 -0.862389 -0.528211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.113430 0.000000 3 H 1.113430 1.724778 0.000000 Stoichiometry CH2 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 0.176070 2 1 0 0.000000 0.862389 -0.528211 3 1 0 0.000000 -0.862389 -0.528211 --------------------------------------------------------------------- Rotational constants (GHZ): 590.3942420 337.1286341 214.5918009 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0100197852 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) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -39.1467444320 A.U. after 8 cycles Convg = 0.1214D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24754 -0.67861 -0.41702 -0.26097 Alpha virt. eigenvalues -- -0.14240 -0.00801 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09862 0.12186 0.16103 0.17190 0.40676 Alpha virt. eigenvalues -- 0.48493 0.54225 0.58205 0.63389 0.74352 Alpha virt. eigenvalues -- 1.02811 1.04384 1.13367 1.51226 1.51988 Alpha virt. eigenvalues -- 1.57802 1.82762 1.84154 2.09707 2.31042 Alpha virt. eigenvalues -- 2.42366 2.48296 2.57110 2.69071 3.03398 Alpha virt. eigenvalues -- 3.54981 23.66327 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V EIGENVALUES -- -10.24754 -0.67861 -0.41702 -0.26097 -0.14240 1 1 C 1S 0.56297 -0.10707 0.00000 -0.05804 0.00000 2 2S 0.46389 -0.16721 0.00000 -0.09341 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.25434 4 2PY 0.00000 0.00000 0.21179 0.00000 0.00000 5 2PZ -0.00173 -0.07327 0.00000 0.23146 0.00000 6 3S 0.01590 0.46022 0.00000 0.27310 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.38613 8 3PY 0.00000 0.00000 0.30160 0.00000 0.00000 9 3PZ -0.00257 -0.10472 0.00000 0.32576 0.00000 10 4S -0.00632 0.31444 0.00000 0.42550 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.45515 12 4PY 0.00000 0.00000 0.16725 0.00000 0.00000 13 4PZ 0.00002 -0.04932 0.00000 0.28562 0.00000 14 5S 0.00337 -0.01752 0.00000 0.13967 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.15204 16 5PY 0.00000 0.00000 -0.01463 0.00000 0.00000 17 5PZ 0.00004 0.00269 0.00000 0.04230 0.00000 18 6D 0 0.00043 0.00528 0.00000 -0.02933 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02478 20 6D-1 0.00000 0.00000 -0.04113 0.00000 0.00000 21 6D+2 -0.00158 -0.00755 0.00000 0.00750 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.00013 0.11428 0.14801 -0.06970 0.00000 24 2S -0.00352 0.13693 0.22821 -0.12742 0.00000 25 3S 0.00256 0.00978 0.11565 -0.10609 0.00000 26 4S -0.00171 0.01164 0.02894 -0.02947 0.00000 27 5PX 0.00000 0.00000 0.00000 0.00000 0.02631 28 5PY 0.00191 -0.01751 -0.00499 0.01484 0.00000 29 5PZ -0.00142 0.00959 0.01346 0.01194 0.00000 30 3 H 1S 0.00013 0.11428 -0.14801 -0.06970 0.00000 31 2S -0.00352 0.13693 -0.22821 -0.12742 0.00000 32 3S 0.00256 0.00978 -0.11565 -0.10609 0.00000 33 4S -0.00171 0.01164 -0.02894 -0.02947 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.02631 35 5PY -0.00191 0.01751 -0.00499 -0.01484 0.00000 36 5PZ -0.00142 0.00959 -0.01346 0.01194 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V EIGENVALUES -- -0.00801 0.03208 0.07427 0.07831 0.09862 1 1 C 1S -0.03181 0.00000 0.01876 0.00000 0.00000 2 2S -0.05228 0.00000 0.02965 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.13788 0.00000 4 2PY 0.00000 -0.08410 0.00000 0.00000 -0.02789 5 2PZ -0.05739 0.00000 -0.09759 0.00000 0.00000 6 3S 0.18319 0.00000 -0.07714 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.16514 0.00000 8 3PY 0.00000 -0.14677 0.00000 0.00000 -0.02575 9 3PZ -0.09135 0.00000 -0.10893 0.00000 0.00000 10 4S 0.31923 0.00000 -0.35383 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.49240 0.00000 12 4PY 0.00000 -0.11483 0.00000 0.00000 -0.21134 13 4PZ -0.12726 0.00000 -0.32817 0.00000 0.00000 14 5S 2.15393 0.00000 -1.22045 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.19187 0.00000 16 5PY 0.00000 -1.00261 0.00000 0.00000 -2.94932 17 5PZ -0.44169 0.00000 1.57400 0.00000 0.00000 18 6D 0 0.00400 0.00000 0.01312 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.01226 0.00000 20 6D-1 0.00000 0.00556 0.00000 0.00000 -0.04352 21 6D+2 0.00346 0.00000 -0.00902 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.00031 -0.01056 0.02586 0.00000 0.05881 24 2S -0.00807 0.01496 -0.02025 0.00000 0.03246 25 3S -0.24278 0.00714 0.38088 0.00000 1.14292 26 4S -1.50498 3.22717 0.63966 0.00000 3.05860 27 5PX 0.00000 0.00000 0.00000 -0.00106 0.00000 28 5PY -0.01629 0.00789 -0.00135 0.00000 0.00156 29 5PZ 0.00964 -0.01052 0.00649 0.00000 -0.01893 30 3 H 1S 0.00031 0.01056 0.02586 0.00000 -0.05881 31 2S -0.00807 -0.01496 -0.02025 0.00000 -0.03246 32 3S -0.24278 -0.00714 0.38088 0.00000 -1.14292 33 4S -1.50498 -3.22717 0.63966 0.00000 -3.05860 34 5PX 0.00000 0.00000 0.00000 -0.00106 0.00000 35 5PY 0.01629 0.00789 0.00135 0.00000 0.00156 36 5PZ 0.00964 0.01052 0.00649 0.00000 0.01893 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (B2)--V (A1)--V EIGENVALUES -- 0.12186 0.16103 0.17190 0.40676 0.48493 1 1 C 1S 0.03921 -0.03156 0.00000 0.00000 0.02455 2 2S 0.06316 -0.04784 0.00000 0.00000 0.04385 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.20199 0.02975 0.00000 5 2PZ 0.02022 -0.12976 0.00000 0.00000 -0.07096 6 3S -0.16170 0.05027 0.00000 0.00000 -0.03638 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.22941 0.12213 0.00000 9 3PZ 0.10896 -0.14947 0.00000 0.00000 -0.18934 10 4S -0.99638 1.85092 0.00000 0.00000 -1.03157 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 1.20903 0.94160 0.00000 13 4PZ -0.14714 -1.04181 0.00000 0.00000 1.44675 14 5S 9.16572 3.80843 0.00000 0.00000 4.19489 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -1.93332 -1.51313 0.00000 17 5PZ -2.10191 -1.16338 0.00000 0.00000 -1.68699 18 6D 0 -0.00468 0.01188 0.00000 0.00000 -0.01366 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.01067 0.00071 0.00000 21 6D+2 0.02288 0.02694 0.00000 0.00000 -0.03478 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S -0.01110 -0.06781 -0.04869 -0.09411 0.07409 24 2S 0.11260 -0.16843 -0.13131 -1.24253 1.41611 25 3S -0.83974 -2.61675 -1.77782 1.81830 -1.57632 26 4S -3.74183 -0.57494 4.04528 0.58804 -1.26031 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY -0.00283 -0.01501 -0.01544 0.04580 -0.01852 29 5PZ -0.00203 -0.00106 0.02365 -0.01184 0.04619 30 3 H 1S -0.01110 -0.06781 0.04869 0.09411 0.07409 31 2S 0.11260 -0.16843 0.13131 1.24253 1.41611 32 3S -0.83974 -2.61675 1.77782 -1.81830 -1.57632 33 4S -3.74183 -0.57494 -4.04528 -0.58804 -1.26031 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00283 0.01501 -0.01544 0.04580 0.01852 36 5PZ -0.00203 -0.00106 -0.02365 0.01184 0.04619 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (A1)--V (A1)--V EIGENVALUES -- 0.54225 0.58205 0.63389 0.74352 1.02811 1 1 C 1S 0.00000 0.01047 0.00000 0.11986 0.00517 2 2S 0.00000 0.02113 0.00000 0.23778 0.01035 3 2PX -0.26119 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.28164 0.00000 0.00000 5 2PZ 0.00000 0.26745 0.00000 0.03330 -0.05871 6 3S 0.00000 -0.15255 0.00000 -1.98724 -0.14440 7 3PX -0.93232 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.96064 0.00000 0.00000 9 3PZ 0.00000 0.90244 0.00000 -0.21229 -0.10898 10 4S 0.00000 0.80258 0.00000 4.31698 0.63135 11 4PX 1.59260 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 2.34728 0.00000 0.00000 13 4PZ 0.00000 -1.52666 0.00000 -0.55105 -0.47438 14 5S 0.00000 2.31664 0.00000 -3.91969 -0.51112 15 5PX -0.71872 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -1.46125 0.00000 0.00000 17 5PZ 0.00000 -0.27200 0.00000 0.58923 0.19624 18 6D 0 0.00000 -0.01421 0.00000 0.02412 -0.53740 19 6D+1 0.00793 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.03445 0.00000 0.00000 21 6D+2 0.00000 -0.05077 0.00000 -0.04624 -0.13316 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.00000 0.09110 0.06562 0.04575 0.01208 24 2S 0.00000 0.66835 0.26131 -0.44715 -0.37893 25 3S 0.00000 -2.00190 -1.88148 -0.67309 0.05446 26 4S 0.00000 -0.28968 2.48485 1.57114 0.18108 27 5PX -0.00900 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00000 0.04631 0.02867 0.12451 0.27900 29 5PZ 0.00000 -0.00174 -0.03865 -0.11631 0.32425 30 3 H 1S 0.00000 0.09110 -0.06562 0.04575 0.01208 31 2S 0.00000 0.66835 -0.26131 -0.44715 -0.37893 32 3S 0.00000 -2.00190 1.88148 -0.67309 0.05446 33 4S 0.00000 -0.28968 -2.48485 1.57114 0.18108 34 5PX -0.00900 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 -0.04631 0.02867 -0.12451 -0.27900 36 5PZ 0.00000 -0.00174 0.03865 -0.11631 0.32425 21 22 23 24 25 (A2)--V (B1)--V (A1)--V (B2)--V (B2)--V EIGENVALUES -- 1.04384 1.13367 1.51226 1.51988 1.57802 1 1 C 1S 0.00000 0.00000 -0.01659 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03950 0.00000 0.00000 3 2PX 0.00000 0.05713 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.05078 0.05821 5 2PZ 0.00000 0.00000 0.00726 0.00000 0.00000 6 3S 0.00000 0.00000 0.41877 0.00000 0.00000 7 3PX 0.00000 0.06311 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00025 0.07794 9 3PZ 0.00000 0.00000 -0.05605 0.00000 0.00000 10 4S 0.00000 0.00000 -1.23332 0.00000 0.00000 11 4PX 0.00000 0.22824 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.78933 -0.41961 13 4PZ 0.00000 0.00000 0.70607 0.00000 0.00000 14 5S 0.00000 0.00000 1.24255 0.00000 0.00000 15 5PX 0.00000 -0.05867 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.47184 0.42317 17 5PZ 0.00000 0.00000 -0.42006 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.32477 0.00000 0.00000 19 6D+1 0.00000 0.68040 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.27651 0.88088 21 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24 25 21 6D+2 0.00012 22 6D-2 0.00000 0.00000 23 2 H 1S -0.00139 0.00000 0.03983 24 2S -0.00198 0.00000 0.05831 0.08708 25 3S -0.00087 0.00000 0.02563 0.04124 0.02473 26 4S -0.00031 0.00000 0.00767 0.01196 0.00658 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00024 0.00000 -0.00377 -0.00543 -0.00232 29 5PZ 0.00002 0.00000 0.00226 0.00287 0.00038 30 3 H 1S -0.00139 0.00000 -0.00399 -0.00925 -0.00860 31 2S -0.00198 0.00000 -0.00925 -0.01708 -0.01154 32 3S -0.00087 0.00000 -0.00860 -0.01154 -0.00202 33 4S -0.00031 0.00000 -0.00090 -0.00125 -0.00011 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00024 0.00000 0.00230 0.00316 0.00116 36 5PZ 0.00002 0.00000 -0.00173 -0.00328 -0.00273 26 27 28 29 30 26 4S 0.00184 27 5PX 0.00000 0.00000 28 5PY -0.00079 0.00000 0.00056 29 5PZ 0.00015 0.00000 -0.00006 0.00042 30 3 H 1S -0.00090 0.00000 -0.00230 -0.00173 0.03983 31 2S -0.00125 0.00000 -0.00316 -0.00328 0.05831 32 3S -0.00011 0.00000 -0.00116 -0.00273 0.02563 33 4S 0.00017 0.00000 -0.00050 -0.00063 0.00767 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00050 0.00000 -0.00051 -0.00007 0.00377 36 5PZ -0.00063 0.00000 0.00007 0.00006 0.00226 31 32 33 34 35 31 2S 0.08708 32 3S 0.04124 0.02473 33 4S 0.01196 0.00658 0.00184 34 5PX 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00543 0.00232 0.00079 0.00000 0.00056 36 5PZ 0.00287 0.00038 0.00015 0.00000 0.00006 36 36 5PZ 0.00042 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.66354 2 2S 0.49980 0.50376 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.08971 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11789 6 3S -0.03698 -0.07965 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08037 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10453 10 4S -0.01904 -0.03565 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01560 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.03071 14 5S -0.00057 -0.00134 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.00036 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00110 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 -0.00016 -0.00022 0.00000 0.00466 0.00298 24 2S -0.00130 -0.00212 0.00000 0.01278 0.00853 25 3S 0.00102 0.00177 0.00000 0.00254 0.00214 26 4S -0.00005 0.00000 0.00000 0.00015 0.00015 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY -0.00026 -0.00036 0.00000 0.00030 0.00175 29 5PZ -0.00026 -0.00041 0.00000 0.00106 -0.00028 30 3 H 1S -0.00016 -0.00022 0.00000 0.00466 0.00298 31 2S -0.00130 -0.00212 0.00000 0.01278 0.00853 32 3S 0.00102 0.00177 0.00000 0.00254 0.00214 33 4S -0.00005 0.00000 0.00000 0.00015 0.00015 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00026 -0.00036 0.00000 0.00030 0.00175 36 5PZ -0.00026 -0.00041 0.00000 0.00106 -0.00028 6 7 8 9 10 6 3S 0.57328 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.18193 9 3PZ 0.00000 0.00000 0.00000 0.23419 10 4S 0.40410 0.00000 0.00000 0.00000 0.55992 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06592 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12835 0.00000 14 5S 0.02472 0.00000 0.00000 0.00000 0.08348 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -0.00200 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00611 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 0.01178 0.00000 0.02556 0.01621 0.00326 24 2S 0.02312 0.00000 0.05154 0.03415 -0.01267 25 3S -0.02226 0.00000 0.01263 0.01052 -0.06302 26 4S -0.00170 0.00000 0.00086 0.00087 -0.01111 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00231 0.00000 0.00043 0.00436 -0.00027 29 5PZ 0.00363 0.00000 0.00265 -0.00006 0.00224 30 3 H 1S 0.01178 0.00000 0.02556 0.01621 0.00326 31 2S 0.02312 0.00000 0.05154 0.03415 -0.01267 32 3S -0.02226 0.00000 0.01263 0.01052 -0.06302 33 4S -0.00170 0.00000 0.00086 0.00087 -0.01111 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00231 0.00000 0.00043 0.00436 -0.00027 36 5PZ 0.00363 0.00000 0.00265 -0.00006 0.00224 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.05594 13 4PZ 0.00000 0.00000 0.16802 14 5S 0.00000 0.00000 0.00000 0.03965 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00320 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.01561 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 0.01433 0.01207 -0.00411 0.00000 24 2S 0.00000 0.03733 0.03446 -0.01770 0.00000 25 3S 0.00000 0.01490 0.01937 -0.02291 0.00000 26 4S 0.00000 0.00150 0.00227 -0.00787 0.00000 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00000 -0.00016 0.00147 -0.00019 0.00000 29 5PZ 0.00000 0.00065 0.00091 0.00010 0.00000 30 3 H 1S 0.00000 0.01433 0.01207 -0.00411 0.00000 31 2S 0.00000 0.03733 0.03446 -0.01770 0.00000 32 3S 0.00000 0.01490 0.01937 -0.02291 0.00000 33 4S 0.00000 0.00150 0.00227 -0.00787 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 -0.00016 0.00147 -0.00019 0.00000 36 5PZ 0.00000 0.00065 0.00091 0.00010 0.00000 16 17 18 19 20 16 5PY 0.00043 17 5PZ 0.00000 0.00359 18 6D 0 0.00000 0.00000 0.00178 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00338 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 -0.00050 0.00050 0.00021 0.00000 0.00410 24 2S -0.00176 0.00216 0.00024 0.00000 0.00428 25 3S -0.00124 0.00266 0.00003 0.00000 0.00040 26 4S -0.00024 0.00056 0.00000 0.00000 0.00001 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY 0.00001 0.00002 0.00024 0.00000 0.00008 29 5PZ -0.00001 0.00011 0.00015 0.00000 0.00007 30 3 H 1S -0.00050 0.00050 0.00021 0.00000 0.00410 31 2S -0.00176 0.00216 0.00024 0.00000 0.00428 32 3S -0.00124 0.00266 0.00003 0.00000 0.00040 33 4S -0.00024 0.00056 0.00000 0.00000 0.00001 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00001 0.00002 0.00024 0.00000 0.00008 36 5PZ -0.00001 0.00011 0.00015 0.00000 0.00007 21 22 23 24 25 21 6D+2 0.00023 22 6D-2 0.00000 0.00000 23 2 H 1S 0.00057 0.00000 0.07965 24 2S 0.00055 0.00000 0.08237 0.17416 25 3S 0.00005 0.00000 0.01915 0.06507 0.04946 26 4S 0.00000 0.00000 0.00282 0.01108 0.01081 27 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 29 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 3 H 1S 0.00057 0.00000 -0.00001 -0.00084 -0.00235 31 2S 0.00055 0.00000 -0.00084 -0.00605 -0.00794 32 3S 0.00005 0.00000 -0.00235 -0.00794 -0.00234 33 4S 0.00000 0.00000 -0.00023 -0.00082 -0.00014 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00001 0.00000 0.00011 0.00085 0.00032 36 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4S 0.00369 27 5PX 0.00000 0.00000 28 5PY 0.00000 0.00000 0.00111 29 5PZ 0.00000 0.00000 0.00000 0.00084 30 3 H 1S -0.00023 0.00000 0.00011 0.00000 0.07965 31 2S -0.00082 0.00000 0.00085 0.00000 0.08237 32 3S -0.00014 0.00000 0.00032 0.00000 0.01915 33 4S 0.00028 0.00000 0.00005 0.00000 0.00282 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00005 0.00000 0.00013 0.00000 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.17416 32 3S 0.06507 0.04946 33 4S 0.01108 0.01081 0.00369 34 5PX 0.00000 0.00000 0.00000 0.00000 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 0.00084 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.10474 0.55237 0.55237 0.00000 2 2S 0.88423 0.44212 0.44212 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.22831 0.11415 0.11415 0.00000 5 2PZ 0.28478 0.14239 0.14239 0.00000 6 3S 0.91923 0.45961 0.45961 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.51357 0.25678 0.25678 0.00000 9 3PZ 0.60526 0.30263 0.30263 0.00000 10 4S 0.82967 0.41484 0.41484 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.27136 0.13568 0.13568 0.00000 13 4PZ 0.48381 0.24190 0.24190 0.00000 14 5S 0.04058 0.02029 0.02029 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 16 5PY -0.01257 -0.00629 -0.00629 0.00000 17 5PZ 0.03843 0.01921 0.01921 0.00000 18 6D 0 0.00352 0.00176 0.00176 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.02127 0.01063 0.01063 0.00000 21 6D+2 0.00253 0.00126 0.00126 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 2 H 1S 0.27191 0.13596 0.13596 0.00000 24 2S 0.49147 0.24574 0.24574 0.00000 25 3S 0.09065 0.04532 0.04532 0.00000 26 4S 0.01292 0.00646 0.00646 0.00000 27 5PX 0.00000 0.00000 0.00000 0.00000 28 5PY 0.01230 0.00615 0.00615 0.00000 29 5PZ 0.01139 0.00569 0.00569 0.00000 30 3 H 1S 0.27191 0.13596 0.13596 0.00000 31 2S 0.49147 0.24574 0.24574 0.00000 32 3S 0.09065 0.04532 0.04532 0.00000 33 4S 0.01292 0.00646 0.00646 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 35 5PY 0.01230 0.00615 0.00615 0.00000 36 5PZ 0.01139 0.00569 0.00569 0.00000 Electronic spatial extent (au): = 25.5807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0621 Tot= 2.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4725 YY= -7.3163 ZZ= -9.9001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4238 YY= 0.5800 ZZ= -2.0038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1451 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8703 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5819 YYYY= -15.7608 ZZZZ= -20.6894 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9123 XXZZ= -4.5045 YYZZ= -5.8093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010019785244D+00 E-N=-1.025462429680D+02 KE= 3.896616065011D+01 Symmetry A1 KE= 3.695231925438D+01 Symmetry A2 KE= 3.334575409680D-35 Symmetry B1 KE= 8.050277949061D-33 Symmetry B2 KE= 2.013841395727D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.24754 15.96729 2 (A1)--O -0.67861 1.31509 3 (B2)--O -0.41702 1.00692 4 (A1)--O -0.26097 1.19378 5 (B1)--V -0.14240 1.00700 6 (A1)--V -0.00801 0.22023 7 (B2)--V 0.03208 0.18751 8 (A1)--V 0.07427 0.26731 9 (B1)--V 0.07831 0.35194 10 (B2)--V 0.09862 0.22793 11 (A1)--V 0.12186 0.36121 12 (A1)--V 0.16103 0.65386 13 (B2)--V 0.17190 0.77032 14 (B2)--V 0.40676 0.86856 15 (A1)--V 0.48493 1.00991 16 (B1)--V 0.54225 1.53832 17 (A1)--V 0.58205 1.72589 18 (B2)--V 0.63389 1.73788 19 (A1)--V 0.74352 2.34206 20 (A1)--V 1.02811 1.81850 21 (A2)--V 1.04384 1.84313 22 (B1)--V 1.13367 1.94970 23 (A1)--V 1.51226 2.40914 24 (B2)--V 1.51988 2.20357 25 (B2)--V 1.57802 2.48385 26 (A2)--V 1.82762 2.61465 27 (B1)--V 1.84154 2.64099 28 (A1)--V 2.09707 2.99358 29 (A1)--V 2.31042 4.32718 30 (B2)--V 2.42366 4.05310 31 (B2)--V 2.48296 4.53946 32 (A1)--V 2.57110 4.25048 33 (B1)--V 2.69071 6.27399 34 (A1)--V 3.03398 5.96539 35 (B2)--V 3.54981 6.09689 36 (A1)--V 23.66327 60.25093 Total kinetic energy from orbitals= 3.896616065011D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81899 3 C 1 S Ryd( 3S) 0.00152 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( 4p) 0.00000 8 C 1 px Ryd( 5p) 0.00000 9 C 1 px Ryd( 3p) 0.00000 10 C 1 py Val( 2p) 0.49785 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72897 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47145 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47145 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94582 0.99983 2.04581 0.00854 3.05418 H 2 0.52709 0.00000 0.47145 0.00146 0.47291 H 3 0.52709 0.00000 0.47145 0.00146 0.47291 ======================================================================= * Total * 4.00000 0.99983 2.98871 0.01146 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98871 (149.4354% of 2) Natural Minimal Basis 3.98854 ( 99.7134% of 4) Natural Rydberg Basis 0.01146 ( 0.2866% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.75%)p 0.67( 40.17%)d 0.00( 0.08%) 0.0000 0.7727 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6321 0.0462 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55467) LP*( 2) C 1 s( 40.35%)p 1.47( 59.50%)d 0.00( 0.15%) 0.0000 0.6337 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7713 -0.0060 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0318 4. (0.50103) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0634 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47181) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47181) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0031 0.8525 -0.0179 -0.0243 0.0000 -0.1788 -0.4902 26. (0.00033) RY*( 2) H 2 s( 28.31%)p 2.53( 71.69%) -0.0031 0.5202 0.0674 0.0891 0.0000 0.3582 0.7672 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.00%)p10.11( 91.00%) 30. (0.00000) RY*( 6) H 2 s( 99.13%)p 0.01( 0.87%) 31. (0.00073) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0031 0.8525 -0.0179 -0.0243 0.0000 0.1788 -0.4902 32. (0.00033) RY*( 2) H 3 s( 28.31%)p 2.53( 71.69%) -0.0031 0.5202 0.0674 0.0891 0.0000 -0.3582 0.7672 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.00%)p10.11( 91.00%) 36. (0.00000) RY*( 6) H 3 s( 99.13%)p 0.01( 0.87%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55467 4. LP*( 3) C 1 0.50103 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4340%) Valence non-Lewis 1.05570 ( 34.5659%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05418 (100.0000%) Charge unit 1 2.94582 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47181 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47181 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 2 0.47291 (100.0000%) Charge unit 2 0.52709 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47181 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47181 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 3 0.47291 (100.0000%) Charge unit 3 0.52709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000141029 2 1 0.000000000 0.000085470 -0.000070515 3 1 0.000000000 -0.000085470 -0.000070515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141029 RMS 0.000070273 ------------------------------------------------------------------------ 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) 0.000141( 7) 2 H 0.000000( 2) 0.000085( 5) -0.000071( 8) 3 H 0.000000( 3) -0.000085( 6) -0.000071( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000141029 RMS 0.000070273 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0100174851 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) = -39.1467444322 A.U. after 6 cycles Convg = 0.2726D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24754 -0.67861 -0.41702 -0.26097 Alpha virt. eigenvalues -- -0.14240 -0.00801 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09862 0.12186 0.16103 0.17190 0.40676 Alpha virt. eigenvalues -- 0.48493 0.54225 0.58205 0.63389 0.74352 Alpha virt. eigenvalues -- 1.02811 1.04384 1.13367 1.51226 1.51988 Alpha virt. eigenvalues -- 1.57802 1.82762 1.84154 2.09707 2.31042 Alpha virt. eigenvalues -- 2.42366 2.48296 2.57110 2.69071 3.03398 Alpha virt. eigenvalues -- 3.54981 23.66327 Electronic spatial extent (au): = 25.5808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0029 Y= 0.0000 Z= -2.0621 Tot= 2.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4725 YY= -7.3163 ZZ= -9.9001 XY= 0.0000 XZ= -0.0064 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4238 YY= 0.5800 ZZ= -2.0038 XY= 0.0000 XZ= -0.0064 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0183 YYY= 0.0000 ZZZ= -4.1451 XYY= -0.0075 XXY= 0.0000 XXZ= -0.8703 XZZ= -0.0108 YZZ= 0.0000 YYZ= -1.4504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5820 YYYY= -15.7608 ZZZZ= -20.6894 XXXY= 0.0000 XXXZ= -0.0118 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0133 ZZZY= 0.0000 XXYY= -3.9123 XXZZ= -4.5046 YYZZ= -5.8093 XXYZ= 0.0000 YYXZ= -0.0038 ZZXY= 0.0000 N-N= 6.010017485056D+00 E-N=-1.025462379099D+02 KE= 3.896615980047D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81899 3 C 1 S Ryd( 3S) 0.00152 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) 0.49785 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72897 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47145 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47145 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94582 0.99983 2.04581 0.00854 3.05418 H 2 0.52709 0.00000 0.47145 0.00146 0.47291 H 3 0.52709 0.00000 0.47145 0.00146 0.47291 ======================================================================= * Total * 4.00000 0.99983 2.98871 0.01146 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98871 (149.4354% of 2) Natural Minimal Basis 3.98854 ( 99.7134% of 4) Natural Rydberg Basis 0.01146 ( 0.2866% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.75%)p 0.67( 40.17%)d 0.00( 0.08%) 0.0000 0.7727 -0.0203 0.0000 0.0000 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6321 0.0462 0.0014 -0.0001 0.0000 -0.0001 0.0000 0.0004 -0.0287 3. (0.55467) LP*( 2) C 1 s( 40.35%)p 1.47( 59.50%)d 0.00( 0.15%) 0.0000 0.6336 0.0447 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7713 -0.0060 0.0042 -0.0004 0.0000 0.0001 0.0000 -0.0229 0.0318 4. (0.50103) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0634 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47181) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47181) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0031 0.8525 -0.0179 -0.0243 -0.0007 -0.1788 -0.4902 26. (0.00033) RY*( 2) H 2 s( 28.31%)p 2.53( 71.69%) -0.0031 0.5202 0.0674 0.0891 0.0011 0.3582 0.7672 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.00%)p10.11( 91.00%) 30. (0.00000) RY*( 6) H 2 s( 99.13%)p 0.01( 0.87%) 31. (0.00073) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0031 0.8525 -0.0179 -0.0243 -0.0007 0.1788 -0.4902 32. (0.00033) RY*( 2) H 3 s( 28.31%)p 2.53( 71.69%) -0.0031 0.5202 0.0674 0.0891 0.0011 -0.3582 0.7672 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.00%)p10.11( 91.00%) 36. (0.00000) RY*( 6) H 3 s( 99.13%)p 0.01( 0.87%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.1 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 179.9 180.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55467 4. LP*( 3) C 1 0.50103 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4340%) Valence non-Lewis 1.05570 ( 34.5659%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05418 (100.0000%) Charge unit 1 2.94582 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47181 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47181 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 2 0.47291 (100.0000%) Charge unit 2 0.52709 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47181 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47181 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 3 0.47291 (100.0000%) Charge unit 3 0.52709 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000268 0.000000000 0.000140660 2 1 -0.000000134 0.000085324 -0.000070330 3 1 -0.000000134 -0.000085324 -0.000070330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140660 RMS 0.000070110 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0100216247 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) = -39.1467437805 A.U. after 5 cycles Convg = 0.9860D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24754 -0.67861 -0.41702 -0.26097 Alpha virt. eigenvalues -- -0.14240 -0.00801 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09862 0.12186 0.16103 0.17190 0.40676 Alpha virt. eigenvalues -- 0.48493 0.54225 0.58205 0.63389 0.74352 Alpha virt. eigenvalues -- 1.02811 1.04384 1.13367 1.51225 1.51989 Alpha virt. eigenvalues -- 1.57802 1.82760 1.84156 2.09707 2.31041 Alpha virt. eigenvalues -- 2.42366 2.48297 2.57110 2.69071 3.03398 Alpha virt. eigenvalues -- 3.54981 23.66327 Electronic spatial extent (au): = 25.5808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= -2.0621 Tot= 2.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4725 YY= -7.3163 ZZ= -9.9001 XY= 0.0000 XZ= 0.0000 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4238 YY= 0.5800 ZZ= -2.0038 XY= 0.0000 XZ= 0.0000 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0153 ZZZ= -4.1451 XYY= 0.0000 XXY= -0.0033 XXZ= -0.8703 XZZ= 0.0000 YZZ= -0.0073 YYZ= -1.4504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5819 YYYY= -15.7609 ZZZZ= -20.6894 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0094 ZZZX= 0.0000 ZZZY= -0.0113 XXYY= -3.9123 XXZZ= -4.5045 YYZZ= -5.8093 XXYZ= -0.0033 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010021624720D+00 E-N=-1.025462472861D+02 KE= 3.896616278499D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81899 3 C 1 S Ryd( 3S) 0.00152 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) 0.49785 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72897 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47149 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47141 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00032 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94582 0.99983 2.04581 0.00854 3.05418 H 2 0.52705 0.00000 0.47149 0.00146 0.47295 H 3 0.52713 0.00000 0.47141 0.00146 0.47287 ======================================================================= * Total * 4.00000 0.99983 2.98871 0.01146 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98871 (149.4354% of 2) Natural Minimal Basis 3.98854 ( 99.7134% of 4) Natural Rydberg Basis 0.01146 ( 0.2866% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.75%)p 0.67( 40.17%)d 0.00( 0.08%) 0.0000 0.7727 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.6321 0.0462 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55467) LP*( 2) C 1 s( 40.35%)p 1.47( 59.50%)d 0.00( 0.15%) 0.0000 0.6336 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0001 0.0000 -0.7713 -0.0060 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0318 4. (0.50103) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0634 0.0017 -0.0001 -0.0010 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47185) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47177) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.85%)p 0.37( 27.15%) 0.0031 0.8530 -0.0178 -0.0244 0.0000 -0.1792 -0.4893 26. (0.00033) RY*( 2) H 2 s( 28.23%)p 2.54( 71.77%) -0.0031 0.5195 0.0669 0.0893 0.0000 0.3594 0.7671 27. (0.00005) RY*( 3) H 2 s( 90.87%)p 0.10( 9.13%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.00%)p10.11( 91.00%) 30. (0.00000) RY*( 6) H 2 s( 99.13%)p 0.01( 0.87%) 31. (0.00073) RY*( 1) H 3 s( 72.70%)p 0.38( 27.30%) 0.0031 0.8521 -0.0180 -0.0242 0.0000 0.1785 -0.4911 32. (0.00032) RY*( 2) H 3 s( 28.39%)p 2.52( 71.61%) -0.0031 0.5209 0.0679 0.0889 0.0000 -0.3570 0.7673 33. (0.00005) RY*( 3) H 3 s( 90.85%)p 0.10( 9.15%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.01%)p10.10( 90.99%) 36. (0.00000) RY*( 6) H 3 s( 99.13%)p 0.01( 0.87%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 179.9 270.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55467 4. LP*( 3) C 1 0.50103 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4340%) Valence non-Lewis 1.05570 ( 34.5659%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05418 (100.0000%) Charge unit 1 2.94582 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47185 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47185 ( 99.7668%) Rydberg non-Lewis 0.00110 ( 0.2332%) ------------------------------- Total unit 2 0.47295 (100.0000%) Charge unit 2 0.52705 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47177 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00032 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47177 ( 99.7671%) Rydberg non-Lewis 0.00110 ( 0.2329%) ------------------------------- Total unit 3 0.47287 (100.0000%) Charge unit 3 0.52713 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000689452 0.000142537 2 1 0.000000000 0.000430757 -0.000352928 3 1 0.000000000 0.000258695 0.000210390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689452 RMS 0.000319193 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0067802883 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) = -39.1467442077 A.U. after 6 cycles Convg = 0.3772D-08 -V/T = 2.0047 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24769 -0.67848 -0.41676 -0.26110 Alpha virt. eigenvalues -- -0.14241 -0.00804 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09854 0.12185 0.16099 0.17176 0.40659 Alpha virt. eigenvalues -- 0.48504 0.54222 0.58191 0.63371 0.74346 Alpha virt. eigenvalues -- 1.02758 1.04395 1.13339 1.51204 1.52019 Alpha virt. eigenvalues -- 1.57735 1.82687 1.84145 2.09630 2.30935 Alpha virt. eigenvalues -- 2.42436 2.48244 2.57070 2.69058 3.03437 Alpha virt. eigenvalues -- 3.54794 23.66191 Electronic spatial extent (au): = 25.5930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0608 Tot= 2.0608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4738 YY= -7.3203 ZZ= -9.9011 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4246 YY= 0.5781 ZZ= -2.0027 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1636 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8735 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4545 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5831 YYYY= -15.7753 ZZZZ= -20.7058 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9145 XXZZ= -4.5067 YYZZ= -5.8135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.006780288259D+00 E-N=-1.025389138645D+02 KE= 3.896486659454D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81935 3 C 1 S Ryd( 3S) 0.00152 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( 4p) 0.00000 8 C 1 px Ryd( 5p) 0.00000 9 C 1 px Ryd( 3p) 0.00000 10 C 1 py Val( 2p) 0.49791 11 C 1 py Ryd( 3p) 0.00201 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72856 15 C 1 pz Ryd( 3p) 0.00214 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47146 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47146 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94584 0.99983 2.04581 0.00852 3.05416 H 2 0.52708 0.00000 0.47146 0.00146 0.47292 H 3 0.52708 0.00000 0.47146 0.00146 0.47292 ======================================================================= * Total * 4.00000 0.99983 2.98873 0.01145 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98873 (149.4363% of 2) Natural Minimal Basis 3.98855 ( 99.7139% of 4) Natural Rydberg Basis 0.01145 ( 0.2861% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.84%)p 0.67( 40.08%)d 0.00( 0.08%) 0.0000 0.7733 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6314 0.0461 0.0015 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0286 3. (0.55460) LP*( 2) C 1 s( 40.27%)p 1.48( 59.58%)d 0.00( 0.15%) 0.0000 0.6330 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7719 -0.0060 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0319 4. (0.50108) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0633 0.0018 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47182) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47182) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.86%)p 0.37( 27.14%) 0.0031 0.8531 -0.0177 -0.0239 0.0000 -0.1790 -0.4892 26. (0.00033) RY*( 2) H 2 s( 28.19%)p 2.55( 71.81%) -0.0031 0.5194 0.0665 0.0878 0.0000 0.3592 0.7675 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.01%)p10.10( 90.99%) 30. (0.00000) RY*( 6) H 2 s( 99.15%)p 0.01( 0.85%) 31. (0.00073) RY*( 1) H 3 s( 72.86%)p 0.37( 27.14%) 0.0031 0.8531 -0.0177 -0.0239 0.0000 0.1790 -0.4892 32. (0.00033) RY*( 2) H 3 s( 28.19%)p 2.55( 71.81%) -0.0031 0.5194 0.0665 0.0878 0.0000 -0.3592 0.7675 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.01%)p10.10( 90.99%) 36. (0.00000) RY*( 6) H 3 s( 99.15%)p 0.01( 0.85%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55460 4. LP*( 3) C 1 0.50108 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4344%) Valence non-Lewis 1.05568 ( 34.5654%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05416 (100.0000%) Charge unit 1 2.94584 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47182 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47182 ( 99.7669%) Rydberg non-Lewis 0.00110 ( 0.2331%) ------------------------------- Total unit 2 0.47292 (100.0000%) Charge unit 2 0.52708 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47182 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47182 ( 99.7669%) Rydberg non-Lewis 0.00110 ( 0.2331%) ------------------------------- Total unit 3 0.47292 (100.0000%) Charge unit 3 0.52708 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000378230 2 1 0.000000000 -0.000120537 0.000189115 3 1 0.000000000 0.000120537 0.000189115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378230 RMS 0.000164535 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0132602036 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) = -39.1467436742 A.U. after 6 cycles Convg = 0.3825D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24739 -0.67873 -0.41728 -0.26083 Alpha virt. eigenvalues -- -0.14239 -0.00799 0.03209 0.07427 0.07832 Alpha virt. eigenvalues -- 0.09869 0.12188 0.16108 0.17204 0.40692 Alpha virt. eigenvalues -- 0.48482 0.54227 0.58219 0.63407 0.74359 Alpha virt. eigenvalues -- 1.02864 1.04373 1.13395 1.51248 1.51957 Alpha virt. eigenvalues -- 1.57870 1.82837 1.84163 2.09782 2.31149 Alpha virt. eigenvalues -- 2.42295 2.48349 2.57150 2.69085 3.03359 Alpha virt. eigenvalues -- 3.55168 23.66464 Electronic spatial extent (au): = 25.5685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0635 Tot= 2.0635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4712 YY= -7.3123 ZZ= -9.8991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4230 YY= 0.5819 ZZ= -2.0049 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1266 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8671 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4464 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5807 YYYY= -15.7464 ZZZZ= -20.6731 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9101 XXZZ= -4.5024 YYZZ= -5.8051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.013260203649D+00 E-N=-1.025535729067D+02 KE= 3.896745600766D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81862 3 C 1 S Ryd( 3S) 0.00152 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) 0.49780 11 C 1 py Ryd( 3p) 0.00203 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72939 15 C 1 pz Ryd( 3p) 0.00216 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47144 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00032 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47144 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00032 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94580 0.99983 2.04581 0.00856 3.05420 H 2 0.52710 0.00000 0.47144 0.00146 0.47290 H 3 0.52710 0.00000 0.47144 0.00146 0.47290 ======================================================================= * Total * 4.00000 0.99983 2.98869 0.01148 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98869 (149.4345% of 2) Natural Minimal Basis 3.98852 ( 99.7129% of 4) Natural Rydberg Basis 0.01148 ( 0.2871% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.66%)p 0.67( 40.25%)d 0.00( 0.08%) 0.0000 0.7722 -0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6328 0.0463 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55474) LP*( 2) C 1 s( 40.44%)p 1.47( 59.41%)d 0.00( 0.15%) 0.0000 0.6343 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7707 -0.0059 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0230 0.0318 4. (0.50099) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0636 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47180) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47180) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.58( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.68%)p 0.38( 27.32%) 0.0031 0.8520 -0.0181 -0.0246 0.0000 -0.1787 -0.4912 26. (0.00033) RY*( 2) H 2 s( 28.43%)p 2.52( 71.57%) -0.0031 0.5211 0.0683 0.0903 0.0000 0.3571 0.7669 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.00%)p10.12( 91.00%) 30. (0.00000) RY*( 6) H 2 s( 99.10%)p 0.01( 0.90%) 31. (0.00073) RY*( 1) H 3 s( 72.68%)p 0.38( 27.32%) 0.0031 0.8520 -0.0181 -0.0246 0.0000 0.1787 -0.4912 32. (0.00033) RY*( 2) H 3 s( 28.43%)p 2.52( 71.57%) -0.0031 0.5211 0.0683 0.0903 0.0000 -0.3571 0.7669 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.00%)p10.12( 91.00%) 36. (0.00000) RY*( 6) H 3 s( 99.10%)p 0.01( 0.90%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55474 4. LP*( 3) C 1 0.50099 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4335%) Valence non-Lewis 1.05572 ( 34.5663%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05420 (100.0000%) Charge unit 1 2.94580 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47180 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47180 ( 99.7671%) Rydberg non-Lewis 0.00110 ( 0.2329%) ------------------------------- Total unit 2 0.47290 (100.0000%) Charge unit 2 0.52710 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47180 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47180 ( 99.7671%) Rydberg non-Lewis 0.00110 ( 0.2329%) ------------------------------- Total unit 3 0.47290 (100.0000%) Charge unit 3 0.52710 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000661049 2 1 0.000000000 0.000292499 -0.000330525 3 1 0.000000000 -0.000292499 -0.000330525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661049 RMS 0.000303057 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0100185836 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) = -39.1467444321 A.U. after 6 cycles Convg = 0.3220D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24754 -0.67861 -0.41702 -0.26097 Alpha virt. eigenvalues -- -0.14240 -0.00801 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09862 0.12186 0.16103 0.17190 0.40676 Alpha virt. eigenvalues -- 0.48493 0.54225 0.58205 0.63389 0.74352 Alpha virt. eigenvalues -- 1.02811 1.04384 1.13367 1.51226 1.51988 Alpha virt. eigenvalues -- 1.57802 1.82762 1.84154 2.09707 2.31042 Alpha virt. eigenvalues -- 2.42366 2.48296 2.57110 2.69071 3.03398 Alpha virt. eigenvalues -- 3.54981 23.66327 Electronic spatial extent (au): = 25.5807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.0000 Z= -2.0621 Tot= 2.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4725 YY= -7.3163 ZZ= -9.9001 XY= -0.0005 XZ= 0.0022 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4238 YY= 0.5800 ZZ= -2.0038 XY= -0.0005 XZ= 0.0022 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0000 ZZZ= -4.1451 XYY= 0.0001 XXY= 0.0000 XXZ= -0.8703 XZZ= 0.0005 YZZ= 0.0000 YYZ= -1.4504 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5819 YYYY= -15.7608 ZZZZ= -20.6894 XXXY= -0.0030 XXXZ= 0.0046 YYYX= -0.0023 YYYZ= 0.0000 ZZZX= 0.0046 ZZZY= 0.0000 XXYY= -3.9123 XXZZ= -4.5045 YYZZ= -5.8093 XXYZ= 0.0000 YYXZ= 0.0012 ZZXY= -0.0008 N-N= 6.010018583583D+00 E-N=-1.025462406291D+02 KE= 3.896616033005D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81899 3 C 1 S Ryd( 3S) 0.00152 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) 0.49785 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72897 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47145 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47145 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94582 0.99983 2.04581 0.00854 3.05418 H 2 0.52709 0.00000 0.47145 0.00146 0.47291 H 3 0.52709 0.00000 0.47145 0.00146 0.47291 ======================================================================= * Total * 4.00000 0.99983 2.98871 0.01146 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98871 (149.4354% of 2) Natural Minimal Basis 3.98854 ( 99.7134% of 4) Natural Rydberg Basis 0.01146 ( 0.2866% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.75%)p 0.67( 40.17%)d 0.00( 0.08%) 0.0000 0.7727 -0.0203 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6321 0.0462 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55467) LP*( 2) C 1 s( 40.35%)p 1.47( 59.50%)d 0.00( 0.15%) 0.0000 0.6336 0.0447 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7713 -0.0060 0.0042 -0.0004 0.0000 -0.0001 0.0000 -0.0229 0.0318 4. (0.50103) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.9968 -0.0634 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47181) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47181) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0031 0.8525 -0.0179 -0.0243 0.0002 -0.1788 -0.4902 26. (0.00033) RY*( 2) H 2 s( 28.31%)p 2.53( 71.69%) -0.0031 0.5202 0.0674 0.0891 -0.0003 0.3582 0.7672 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.00%)p10.11( 91.00%) 30. (0.00000) RY*( 6) H 2 s( 99.13%)p 0.01( 0.87%) 31. (0.00073) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0031 0.8525 -0.0179 -0.0243 0.0005 0.1788 -0.4902 32. (0.00033) RY*( 2) H 3 s( 28.31%)p 2.53( 71.69%) -0.0031 0.5202 0.0674 0.0891 -0.0008 -0.3582 0.7672 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.00%)p10.11( 91.00%) 36. (0.00000) RY*( 6) H 3 s( 99.13%)p 0.01( 0.87%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55467 4. LP*( 3) C 1 0.50103 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4340%) Valence non-Lewis 1.05570 ( 34.5659%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05418 (100.0000%) Charge unit 1 2.94582 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47181 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47181 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 2 0.47291 (100.0000%) Charge unit 2 0.52709 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47181 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47181 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 3 0.47291 (100.0000%) Charge unit 3 0.52709 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000132 0.000000200 0.000140874 2 1 0.000000111 0.000085268 -0.000070355 3 1 0.000000020 -0.000085469 -0.000070519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140874 RMS 0.000070193 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0078592671 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) = -39.1467442232 A.U. after 6 cycles Convg = 0.5921D-08 -V/T = 2.0047 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24762 -0.67847 -0.41700 -0.26094 Alpha virt. eigenvalues -- -0.14240 -0.00802 0.03207 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09861 0.12186 0.16089 0.17183 0.40676 Alpha virt. eigenvalues -- 0.48485 0.54224 0.58185 0.63378 0.74352 Alpha virt. eigenvalues -- 1.02832 1.04374 1.13373 1.51202 1.51935 Alpha virt. eigenvalues -- 1.57794 1.82747 1.84110 2.09672 2.31000 Alpha virt. eigenvalues -- 2.42369 2.48233 2.57145 2.69063 3.03364 Alpha virt. eigenvalues -- 3.54940 23.66236 Electronic spatial extent (au): = 25.5882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -2.0613 Tot= 2.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4733 YY= -7.3155 ZZ= -9.9018 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4236 YY= 0.5814 ZZ= -2.0050 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0033 ZZZ= -4.1430 XYY= 0.0000 XXY= -0.0016 XXZ= -0.8694 XZZ= 0.0000 YZZ= -0.0013 YYZ= -1.4504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5829 YYYY= -15.7689 ZZZZ= -20.6955 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0025 ZZZX= 0.0000 ZZZY= 0.0036 XXYY= -3.9143 XXZZ= -4.5057 YYZZ= -5.8116 XXYZ= 0.0012 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.007859267139D+00 E-N=-1.025413309190D+02 KE= 3.896521520542D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81906 3 C 1 S Ryd( 3S) 0.00152 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) 0.49782 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72902 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47139 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00032 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47143 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94575 0.99983 2.04589 0.00853 3.05425 H 2 0.52714 0.00000 0.47139 0.00146 0.47286 H 3 0.52711 0.00000 0.47143 0.00146 0.47289 ======================================================================= * Total * 4.00000 0.99983 2.98872 0.01145 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98872 (149.4359% of 2) Natural Minimal Basis 3.98855 ( 99.7136% of 4) Natural Rydberg Basis 0.01145 ( 0.2864% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.76%)p 0.67( 40.16%)d 0.00( 0.08%) 0.0000 0.7728 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6320 0.0461 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55478) LP*( 2) C 1 s( 40.34%)p 1.47( 59.50%)d 0.00( 0.15%) 0.0000 0.6336 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.7713 -0.0060 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0318 4. (0.50099) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9968 0.0634 -0.0017 0.0001 -0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47175) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47179) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.78%)p 0.00( 0.22%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.58( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.71%)p 0.38( 27.29%) 0.0032 0.8522 -0.0180 -0.0240 0.0000 -0.1784 -0.4910 26. (0.00032) RY*( 2) H 2 s( 28.37%)p 2.53( 71.63%) -0.0031 0.5208 0.0681 0.0882 0.0000 0.3573 0.7673 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 8.99%)p10.12( 91.01%) 30. (0.00000) RY*( 6) H 2 s( 99.14%)p 0.01( 0.86%) 31. (0.00073) RY*( 1) H 3 s( 72.78%)p 0.37( 27.22%) 0.0031 0.8526 -0.0179 -0.0241 0.0000 0.1788 -0.4901 32. (0.00033) RY*( 2) H 3 s( 28.29%)p 2.53( 71.71%) -0.0031 0.5201 0.0676 0.0884 0.0000 -0.3585 0.7672 33. (0.00005) RY*( 3) H 3 s( 90.87%)p 0.10( 9.13%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 8.98%)p10.13( 91.02%) 36. (0.00000) RY*( 6) H 3 s( 99.15%)p 0.01( 0.85%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55478 4. LP*( 3) C 1 0.50099 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4324%) Valence non-Lewis 1.05578 ( 34.5674%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05425 (100.0000%) Charge unit 1 2.94575 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47175 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00032 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47175 ( 99.7672%) Rydberg non-Lewis 0.00110 ( 0.2328%) ------------------------------- Total unit 2 0.47286 (100.0000%) Charge unit 2 0.52714 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47179 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47179 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 3 0.47289 (100.0000%) Charge unit 3 0.52711 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000344179 -0.000064752 2 1 0.000000000 -0.000306200 0.000172840 3 1 0.000000000 -0.000037979 -0.000108088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344179 RMS 0.000169774 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0121823491 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) = -39.1467438994 A.U. after 6 cycles Convg = 0.5921D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24746 -0.67874 -0.41704 -0.26099 Alpha virt. eigenvalues -- -0.14240 -0.00800 0.03210 0.07427 0.07832 Alpha virt. eigenvalues -- 0.09863 0.12187 0.16118 0.17197 0.40676 Alpha virt. eigenvalues -- 0.48501 0.54226 0.58225 0.63401 0.74353 Alpha virt. eigenvalues -- 1.02790 1.04394 1.13362 1.51249 1.52042 Alpha virt. eigenvalues -- 1.57811 1.82776 1.84199 2.09741 2.31083 Alpha virt. eigenvalues -- 2.42363 2.48359 2.57076 2.69080 3.03432 Alpha virt. eigenvalues -- 3.55022 23.66419 Electronic spatial extent (au): = 25.5733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= -2.0629 Tot= 2.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4717 YY= -7.3171 ZZ= -9.8984 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4240 YY= 0.5786 ZZ= -2.0026 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0033 ZZZ= -4.1472 XYY= 0.0000 XXY= 0.0016 XXZ= -0.8713 XZZ= 0.0000 YZZ= 0.0013 YYZ= -1.4505 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5809 YYYY= -15.7528 ZZZZ= -20.6833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0025 ZZZX= 0.0000 ZZZY= -0.0036 XXYY= -3.9102 XXZZ= -4.5034 YYZZ= -5.8069 XXYZ= -0.0012 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.012182349093D+00 E-N=-1.025511589302D+02 KE= 3.896710788102D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81891 3 C 1 S Ryd( 3S) 0.00152 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) 0.49789 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72893 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00139 23 H 2 S Val( 1S) 0.47150 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47146 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94589 0.99983 2.04573 0.00855 3.05411 H 2 0.52703 0.00000 0.47150 0.00146 0.47297 H 3 0.52707 0.00000 0.47146 0.00146 0.47293 ======================================================================= * Total * 4.00000 0.99983 2.98870 0.01147 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98870 (149.4350% of 2) Natural Minimal Basis 3.98853 ( 99.7132% of 4) Natural Rydberg Basis 0.01147 ( 0.2868% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.74%)p 0.67( 40.17%)d 0.00( 0.08%) 0.0000 0.7727 -0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6321 0.0462 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55456) LP*( 2) C 1 s( 40.36%)p 1.47( 59.49%)d 0.00( 0.15%) 0.0000 0.6337 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.7713 -0.0059 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0319 4. (0.50107) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0635 0.0017 -0.0001 -0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47186) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47183) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.84%)p 0.37( 27.16%) 0.0031 0.8529 -0.0178 -0.0246 0.0000 -0.1793 -0.4894 26. (0.00033) RY*( 2) H 2 s( 28.26%)p 2.54( 71.74%) -0.0031 0.5196 0.0667 0.0900 0.0000 0.3590 0.7672 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.02%)p10.09( 90.98%) 30. (0.00000) RY*( 6) H 2 s( 99.11%)p 0.01( 0.89%) 31. (0.00073) RY*( 1) H 3 s( 72.76%)p 0.37( 27.24%) 0.0031 0.8525 -0.0179 -0.0245 0.0000 0.1789 -0.4903 32. (0.00033) RY*( 2) H 3 s( 28.33%)p 2.53( 71.67%) -0.0031 0.5203 0.0672 0.0898 0.0000 -0.3578 0.7672 33. (0.00005) RY*( 3) H 3 s( 90.85%)p 0.10( 9.15%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.02%)p10.09( 90.98%) 36. (0.00000) RY*( 6) H 3 s( 99.11%)p 0.01( 0.89%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55456 4. LP*( 3) C 1 0.50107 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4355%) Valence non-Lewis 1.05563 ( 34.5643%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05411 (100.0000%) Charge unit 1 2.94589 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47186 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47186 ( 99.7668%) Rydberg non-Lewis 0.00110 ( 0.2332%) ------------------------------- Total unit 2 0.47297 (100.0000%) Charge unit 2 0.52703 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47183 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47183 ( 99.7669%) Rydberg non-Lewis 0.00110 ( 0.2331%) ------------------------------- Total unit 3 0.47293 (100.0000%) Charge unit 3 0.52707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000345304 0.000348264 2 1 0.000000000 0.000478373 -0.000315340 3 1 0.000000000 -0.000133069 -0.000032924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478373 RMS 0.000255516 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0116399429 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) = -39.1467440672 A.U. after 6 cycles Convg = 0.4725D-08 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24747 -0.67867 -0.41715 -0.26090 Alpha virt. eigenvalues -- -0.14240 -0.00800 0.03209 0.07427 0.07832 Alpha virt. eigenvalues -- 0.09866 0.12187 0.16106 0.17197 0.40684 Alpha virt. eigenvalues -- 0.48487 0.54226 0.58212 0.63398 0.74355 Alpha virt. eigenvalues -- 1.02838 1.04379 1.13381 1.51237 1.51973 Alpha virt. eigenvalues -- 1.57836 1.82799 1.84159 2.09744 2.31095 Alpha virt. eigenvalues -- 2.42331 2.48322 2.57130 2.69078 3.03378 Alpha virt. eigenvalues -- 3.55074 23.66395 Electronic spatial extent (au): = 25.5762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0014 Z= -2.0628 Tot= 2.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4719 YY= -7.3143 ZZ= -9.9017 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4241 YY= 0.5817 ZZ= -2.0057 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0030 ZZZ= -4.1507 XYY= 0.0000 XXY= 0.0011 XXZ= -0.8720 XZZ= 0.0000 YZZ= 0.0008 YYZ= -1.4521 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5813 YYYY= -15.7536 ZZZZ= -20.6895 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0015 ZZZX= 0.0000 ZZZY= -0.0014 XXYY= -3.9112 XXZZ= -4.5043 YYZZ= -5.8086 XXYZ= -0.0007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.011639942880D+00 E-N=-1.025499079153D+02 KE= 3.896680836059D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81881 3 C 1 S Ryd( 3S) 0.00152 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) 0.49783 11 C 1 py Ryd( 3p) 0.00202 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72918 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47146 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47143 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00032 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94581 0.99983 2.04581 0.00855 3.05419 H 2 0.52708 0.00000 0.47146 0.00146 0.47292 H 3 0.52711 0.00000 0.47143 0.00146 0.47289 ======================================================================= * Total * 4.00000 0.99983 2.98870 0.01147 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98870 (149.4350% of 2) Natural Minimal Basis 3.98853 ( 99.7132% of 4) Natural Rydberg Basis 0.01147 ( 0.2868% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.71%)p 0.67( 40.21%)d 0.00( 0.08%) 0.0000 0.7724 -0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.6324 0.0462 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55470) LP*( 2) C 1 s( 40.39%)p 1.47( 59.45%)d 0.00( 0.15%) 0.0000 0.6340 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.7710 -0.0059 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0318 4. (0.50101) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0635 0.0017 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47182) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47179) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.58( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.76%)p 0.37( 27.24%) 0.0031 0.8524 -0.0180 -0.0245 0.0000 -0.1786 -0.4904 26. (0.00033) RY*( 2) H 2 s( 28.34%)p 2.53( 71.66%) -0.0031 0.5204 0.0676 0.0898 0.0000 0.3577 0.7672 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.00%)p10.11( 91.00%) 30. (0.00000) RY*( 6) H 2 s( 99.11%)p 0.01( 0.89%) 31. (0.00073) RY*( 1) H 3 s( 72.70%)p 0.38( 27.30%) 0.0031 0.8521 -0.0181 -0.0244 0.0000 0.1789 -0.4909 32. (0.00033) RY*( 2) H 3 s( 28.40%)p 2.52( 71.60%) -0.0031 0.5209 0.0681 0.0896 0.0000 -0.3576 0.7669 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.00%)p10.11( 91.00%) 36. (0.00000) RY*( 6) H 3 s( 99.12%)p 0.01( 0.88%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55470 4. LP*( 3) C 1 0.50101 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4337%) Valence non-Lewis 1.05571 ( 34.5661%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05419 (100.0000%) Charge unit 1 2.94581 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47182 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47182 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 2 0.47292 (100.0000%) Charge unit 2 0.52708 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47179 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47179 ( 99.7671%) Rydberg non-Lewis 0.00110 ( 0.2329%) ------------------------------- Total unit 3 0.47289 (100.0000%) Charge unit 3 0.52711 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000282248 0.000401032 2 1 0.000000000 0.000330099 -0.000315601 3 1 0.000000000 -0.000047851 -0.000085431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401032 RMS 0.000225745 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0083999852 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) = -39.1467443340 A.U. after 6 cycles Convg = 0.4717D-08 -V/T = 2.0047 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.24762 -0.67854 -0.41689 -0.26104 Alpha virt. eigenvalues -- -0.14241 -0.00803 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09858 0.12186 0.16101 0.17183 0.40668 Alpha virt. eigenvalues -- 0.48498 0.54224 0.58198 0.63380 0.74349 Alpha virt. eigenvalues -- 1.02784 1.04390 1.13353 1.51215 1.52003 Alpha virt. eigenvalues -- 1.57769 1.82724 1.84150 2.09669 2.30988 Alpha virt. eigenvalues -- 2.42401 2.48270 2.57090 2.69065 3.03418 Alpha virt. eigenvalues -- 3.54888 23.66259 Electronic spatial extent (au): = 25.5853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0014 Z= -2.0614 Tot= 2.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4731 YY= -7.3183 ZZ= -9.8985 XY= 0.0000 XZ= 0.0000 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4235 YY= 0.5784 ZZ= -2.0019 XY= 0.0000 XZ= 0.0000 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0030 ZZZ= -4.1395 XYY= 0.0000 XXY= -0.0011 XXZ= -0.8687 XZZ= 0.0000 YZZ= -0.0008 YYZ= -1.4488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5825 YYYY= -15.7681 ZZZZ= -20.6893 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0015 ZZZX= 0.0000 ZZZY= 0.0014 XXYY= -3.9134 XXZZ= -4.5048 YYZZ= -5.8099 XXYZ= 0.0007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.008399985185D+00 E-N=-1.025425782934D+02 KE= 3.896551361145D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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) Computed number of electrons 4.00000000 does not match expected value of 8. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99983 2 C 1 S Val( 2S) 0.81917 3 C 1 S Ryd( 3S) 0.00152 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) 0.49788 11 C 1 py Ryd( 3p) 0.00201 12 C 1 py Ryd( 4p) 0.00000 13 C 1 py Ryd( 5p) 0.00000 14 C 1 pz Val( 2p) 0.72876 15 C 1 pz Ryd( 3p) 0.00215 16 C 1 pz Ryd( 4p) 0.00001 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) 0.00116 21 C 1 dx2y2 Ryd( 3d) 0.00029 22 C 1 dz2 Ryd( 3d) 0.00138 23 H 2 S Val( 1S) 0.47144 24 H 2 S Ryd( 2S) 0.00062 25 H 2 S Ryd( 3S) 0.00004 26 H 2 S Ryd( 4S) 0.00000 27 H 2 px Ryd( 2p) 0.00000 28 H 2 py Ryd( 2p) 0.00033 29 H 2 pz Ryd( 2p) 0.00047 30 H 3 S Val( 1S) 0.47147 31 H 3 S Ryd( 2S) 0.00062 32 H 3 S Ryd( 3S) 0.00004 33 H 3 S Ryd( 4S) 0.00000 34 H 3 px Ryd( 2p) 0.00000 35 H 3 py Ryd( 2p) 0.00033 36 H 3 pz Ryd( 2p) 0.00047 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94583 0.99983 2.04581 0.00853 3.05417 H 2 0.52710 0.00000 0.47144 0.00146 0.47290 H 3 0.52707 0.00000 0.47147 0.00146 0.47293 ======================================================================= * Total * 4.00000 0.99983 2.98872 0.01145 4.00000 Natural Population -------------------------------------------------------- Core 0.99983 ( 49.9914% of 2) Valence 2.98872 (149.4359% of 2) Natural Minimal Basis 3.98855 ( 99.7136% of 4) Natural Rydberg Basis 0.01145 ( 0.2864% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.23) H 2 1S( 0.47) H 3 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 2(2) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 3(1) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 4(2) 1.80 1.99847 2.00153 1 0 0 1 2 4 0.25 5(1) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 6(2) 1.70 1.99847 2.00153 1 0 0 1 2 4 0.25 7(1) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 8(2) 1.60 1.99847 2.00153 1 0 0 1 2 4 0.25 9(1) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 10(2) 1.50 1.99847 2.00153 1 0 0 1 2 4 0.25 11(1) 1.90 1.99847 2.00153 1 0 0 1 2 4 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 0.99983 ( 49.991% of 2) Valence Lewis 0.99864 ( 49.932% of 2) ================== ============================ Total Lewis 1.99847 ( 49.962% of 4) ----------------------------------------------------- Valence non-Lewis 1.99932 ( 49.983% of 4) Rydberg non-Lewis 0.00221 ( 0.055% of 4) ================== ============================ Total non-Lewis 2.00153 ( 50.038% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99983) 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 2. (0.99864) LP ( 1) C 1 s( 59.79%)p 0.67( 40.12%)d 0.00( 0.08%) 0.0000 0.7730 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.6318 0.0461 0.0015 -0.0001 0.0000 0.0000 0.0000 0.0004 -0.0287 3. (0.55464) LP*( 2) C 1 s( 40.31%)p 1.48( 59.54%)d 0.00( 0.15%) 0.0000 0.6333 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.7716 -0.0060 0.0042 -0.0004 0.0000 0.0000 0.0000 -0.0229 0.0318 4. (0.50106) LP*( 3) C 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9968 0.0634 -0.0017 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0481 0.0000 0.0000 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.47180) LP*( 1) H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0149 7. (0.47183) LP*( 1) H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0233 0.0149 8. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.77%)p 0.00( 0.23%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) C 1 s(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.10%)p99.99( 99.90%) 18. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 23. (0.00000) RY*(16) C 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00073) RY*( 1) H 2 s( 72.79%)p 0.37( 27.21%) 0.0031 0.8526 -0.0178 -0.0241 0.0000 -0.1790 -0.4900 26. (0.00033) RY*( 2) H 2 s( 28.28%)p 2.54( 71.72%) -0.0031 0.5201 0.0671 0.0884 0.0000 0.3586 0.7672 27. (0.00005) RY*( 3) H 2 s( 90.86%)p 0.10( 9.14%) 28. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 5) H 2 s( 9.01%)p10.10( 90.99%) 30. (0.00000) RY*( 6) H 2 s( 99.14%)p 0.01( 0.86%) 31. (0.00073) RY*( 1) H 3 s( 72.85%)p 0.37( 27.15%) 0.0031 0.8530 -0.0177 -0.0241 0.0000 0.1788 -0.4894 32. (0.00033) RY*( 2) H 3 s( 28.22%)p 2.54( 71.78%) -0.0031 0.5195 0.0667 0.0885 0.0000 -0.3587 0.7675 33. (0.00005) RY*( 3) H 3 s( 90.86%)p 0.10( 9.14%) 34. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 3 s( 9.00%)p10.11( 91.00%) 36. (0.00000) RY*( 6) H 3 s( 99.15%)p 0.01( 0.85%) 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 ======================================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP*( 3) C 1 -- -- 90.0 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99983 2. LP ( 1) C 1 0.99864 3. LP*( 2) C 1 0.55464 4. LP*( 3) C 1 0.50106 5. LP*( 4) C 1 0.00000 8. RY*( 1) C 1 0.00000 9. RY*( 2) C 1 0.00000 10. RY*( 3) C 1 0.00000 11. RY*( 4) C 1 0.00000 12. RY*( 5) C 1 0.00000 13. RY*( 6) C 1 0.00000 14. RY*( 7) C 1 0.00000 15. RY*( 8) C 1 0.00000 16. RY*( 9) C 1 0.00000 17. RY*( 10) C 1 0.00000 18. RY*( 11) C 1 0.00000 19. RY*( 12) C 1 0.00000 20. RY*( 13) C 1 0.00000 21. RY*( 14) C 1 0.00000 22. RY*( 15) C 1 0.00000 23. RY*( 16) C 1 0.00000 24. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99847 ( 65.4342%) Valence non-Lewis 1.05569 ( 34.5656%) Rydberg non-Lewis 0.00001 ( 0.0002%) ------------------------------- Total unit 1 3.05417 (100.0000%) Charge unit 1 2.94583 Molecular unit 2 (H) 6. LP*( 1) H 2 0.47180 25. RY*( 1) H 2 0.00073 26. RY*( 2) H 2 0.00033 27. RY*( 3) H 2 0.00005 28. RY*( 4) H 2 0.00000 29. RY*( 5) H 2 0.00000 30. RY*( 6) H 2 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47180 ( 99.7670%) Rydberg non-Lewis 0.00110 ( 0.2330%) ------------------------------- Total unit 2 0.47290 (100.0000%) Charge unit 2 0.52710 Molecular unit 3 (H) 7. LP*( 1) H 3 0.47183 31. RY*( 1) H 3 0.00073 32. RY*( 2) H 3 0.00033 33. RY*( 3) H 3 0.00005 34. RY*( 4) H 3 0.00000 35. RY*( 5) H 3 0.00000 36. RY*( 6) H 3 0.00000 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.47183 ( 99.7669%) Rydberg non-Lewis 0.00110 ( 0.2331%) ------------------------------- Total unit 3 0.47293 (100.0000%) Charge unit 3 0.52707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000281106 -0.000118598 2 1 0.000000000 -0.000158090 0.000174199 3 1 0.000000000 -0.000123017 -0.000055601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281106 RMS 0.000136075 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= 9 J= 2 Difference= 9.5763410200D-06 Max difference between analytic and numerical forces: I= 5 Difference= 2.0530233380D-07 Full mass-weighted force constant matrix: Low frequencies --- -46.2553 -37.5988 -35.5952 -0.0185 -0.0067 0.1494 Low frequencies --- 1385.1299 2897.3003 2962.9361 Diagonal vibrational polarizability: 0.0000000 0.2652415 0.3374967 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 -- 1385.1299 2897.3003 2962.9361 Red. masses -- 1.1016 1.0571 1.1001 Frc consts -- 1.2452 5.2283 5.6900 IR Inten -- 1.0078 100.8650 86.5273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.09 0.00 2 1 0.00 -0.44 -0.55 0.00 0.58 -0.40 0.00 -0.55 0.45 3 1 0.00 0.44 -0.55 0.00 -0.58 -0.40 0.00 -0.55 -0.45 ------------------- - 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 -- 3.05684 5.35327 8.41011 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) 28.33442 16.17960 10.29877 Rotational constants (GHZ): 590.39424 337.12863 214.59180 Zero-point vibrational energy 43336.9 (Joules/Mol) 10.35777 (Kcal/Mol) Vibrational temperatures: 1992.89 4168.56 4263.00 (Kelvin) Zero-point correction= 0.016506 (Hartree/Particle) Thermal correction to Energy= 0.019347 Thermal correction to Enthalpy= 0.020291 Thermal correction to Gibbs Free Energy= -0.001184 Sum of electronic and zero-point Energies= -39.130238 Sum of electronic and thermal Energies= -39.127398 Sum of electronic and thermal Enthalpies= -39.126454 Sum of electronic and thermal Free Energies= -39.147929 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.140 6.074 45.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.861 Rotational 0.889 2.981 11.319 Vibrational 10.363 0.112 0.019 Q Log10(Q) Ln(Q) Total Bot 0.350584D+01 0.544792 1.254431 Total V=0 0.137114D+09 8.137082 18.736325 Vib (Bot) 0.256008D-07 -7.591746 -17.480641 Vib (V=0) 0.100125D+01 0.000544 0.001253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206241D+07 6.314375 14.539386 Rotational 0.663993D+02 1.822163 4.195686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000141029 2 1 0.000000000 0.000085470 -0.000070515 3 1 0.000000000 -0.000085470 -0.000070515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141029 RMS 0.000070273 ------------------------------------------------------------------------ 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) 0.000141( 7) 2 H 0.000000( 2) 0.000085( 5) -0.000071( 8) 3 H 0.000000( 3) -0.000085( 6) -0.000071( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000141029 RMS 0.000070273 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 -0.00014 Y1 0.00000 0.36484 Z1 0.00000 0.00000 0.27498 X2 0.00007 0.00000 0.00000 -0.00006 Y2 0.00000 -0.18243 0.10928 0.00000 0.20759 Z2 0.00000 0.14905 -0.13749 0.00000 -0.12917 X3 0.00007 0.00000 0.00000 -0.00001 0.00000 Y3 0.00000 -0.18243 -0.10928 0.00000 -0.02516 Z3 0.00000 -0.14905 -0.13749 0.00000 0.01989 Z2 X3 Y3 Z3 Z2 0.12960 X3 0.00000 -0.00006 Y3 -0.01989 0.00000 0.20759 Z3 0.00789 0.00000 0.12917 0.12960 Eigenvalues --- 0.10638 0.46662 0.56260 Angle between quadratic step and forces= 20.50 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000077 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 0.33272 0.00014 0.00000 0.00016 0.00024 0.33296 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.62968 0.00009 0.00000 0.00020 0.00020 1.62988 Z2 -0.99817 -0.00007 0.00000 -0.00019 -0.00012 -0.99829 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.62968 -0.00009 0.00000 -0.00020 -0.00020 -1.62988 Z3 -0.99817 -0.00007 0.00000 -0.00019 -0.00012 -0.99829 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.209880D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|ROB3LYP|6-311++G(d,p)|C1H2|PCUSER|13-Mar-2011|0||# f req rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo)||Title Card Required||0,1|C,0.,0.,0.17607|H,0.,0.862389,-0.528211|H,0.,-0.862389, -0.528211||Version=IA32W-G03RevE.01|State=1-A1|HF=-39.1467444|RMSD=1.2 14e-009|RMSF=7.027e-005|ZeroPoint=0.0165062|Thermal=0.0193466|Dipole=0 .,0.,-0.8113037|DipoleDeriv=-0.609706,0.,0.,0.,0.0907108,0.,0.,0.,0.28 53216,0.3048435,0.,0.,0.,-0.0453452,0.1699575,0.,0.2859328,-0.1426661, 0.3048435,0.,0.,0.,-0.0453452,-0.1699575,0.,-0.2859328,-0.1426661|PG=C 02V [C2(C1),SGV(H2)]|NImag=0||-0.00014193,0.,0.36484222,0.,0.,0.274981 41,0.00007032,0.,0.,-0.00005900,0.,-0.18242526,0.10928202,0.,0.2075891 4,0.,0.14905240,-0.13748949,0.,-0.12916806,0.12959553,0.00007032,0.,0. ,-0.00001068,0.,0.,-0.00005900,0.,-0.18242526,-0.10928202,0.,-0.025159 73,-0.01988770,0.,0.20758914,0.,-0.14905240,-0.13748949,0.,0.01988770, 0.00789275,0.,0.12916806,0.12959553||0.,0.,-0.00014103,0.,-0.00008547, 0.00007051,0.,0.00008547,0.00007051|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:04:11 2011.