Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh3414\Desktop\1styearlab\jh3414_co_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------- jh3414_CO_optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.65025 O 0. 0. 0.48769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9240734 56.9240734 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 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 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3215201639 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh3414\Desktop\1styearlab\jh3414_co_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.309453139 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12737 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03942 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 20 2PZ -0.00130 0.00030 -0.17831 0.48997 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00105 0.01132 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03369 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02178 -0.02178 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27414 0.00000 0.00000 0.07764 3 2PX 0.31546 0.00000 0.00000 0.55243 0.00000 4 2PY 0.00000 0.00000 0.55243 0.00000 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06869 7 3PX 0.12737 0.00000 0.00000 0.60169 0.00000 8 3PY 0.00000 0.00000 0.60169 0.00000 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676 10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03942 0.00000 0.00000 -0.01025 0.00000 15 4YZ 0.00000 0.00000 -0.01025 0.00000 0.00000 16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.56457 0.00000 0.00000 -0.40923 0.00000 19 2PY 0.00000 0.00000 -0.40923 0.00000 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27735 22 3PX 0.33951 0.00000 0.00000 -0.43447 0.00000 23 3PY 0.00000 0.00000 -0.43447 0.00000 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03369 0.00000 0.00000 -0.01019 0.00000 30 4YZ 0.00000 0.00000 -0.01019 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189 2 2S 0.00000 0.00000 -1.09144 1.00001 0.34647 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89301 -0.16374 6 3S 0.00000 0.00000 1.55222 -0.43494 -0.02478 7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48013 0.12583 10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07827 11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07827 12 4ZZ 0.00000 0.00000 -0.06294 -0.07340 0.29534 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 17 2S 0.00000 0.00000 -0.13243 -0.29078 -0.42315 18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22383 -0.77966 21 3S 0.00000 0.00000 -0.08491 0.07797 0.64613 22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33978 0.75936 1.07143 25 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725 26 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725 27 4ZZ 0.00000 0.00000 -0.06632 0.16300 -0.33603 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11638 0.00000 0.00000 3 2PX 0.00000 0.11301 0.00000 0.00000 0.00000 4 2PY 0.11301 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08710 0.00000 0.00000 7 3PX 0.00000 -0.59890 0.00000 0.00000 0.00000 8 3PY -0.59890 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11166 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 14 4XZ 0.00000 -0.06035 0.00000 0.00000 0.00000 15 4YZ -0.06035 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 18 2PX 0.00000 -0.92528 0.00000 0.00000 0.00000 19 2PY -0.92528 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 21 3S 0.00000 0.00000 5.71717 0.00000 0.00000 22 3PX 0.00000 1.31437 0.00000 0.00000 0.00000 23 3PY 1.31437 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 29 4XZ 0.00000 0.02663 0.00000 0.00000 0.00000 30 4YZ 0.02663 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07168 3 2PX -0.27686 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13353 6 3S 0.00000 0.00000 0.00000 0.00000 0.14988 7 3PX 0.13520 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.13520 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 14 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75006 18 2PX -0.18012 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900 21 3S 0.00000 0.00000 0.00000 0.00000 0.59042 22 3PX -0.05717 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 29 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69695 -0.13848 3.01643 3 2PX 0.00000 0.34937 0.00000 0.00000 0.00000 4 2PY 0.34937 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07150 0.46830 7 3PX 0.00000 0.31119 0.00000 0.00000 0.00000 8 3PY 0.31119 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15063 10 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962 11 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06915 0.00000 0.00000 0.00000 15 4YZ 1.06915 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551 18 2PX 0.00000 -0.06711 0.00000 0.00000 0.00000 19 2PY -0.06711 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537 21 3S 0.00000 0.00000 3.02344 5.82708 0.32583 22 3PX 0.00000 -0.54562 0.00000 0.00000 0.00000 23 3PY -0.54562 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218 25 4XX 0.00000 0.00000 -0.66262 -1.82490 -0.02984 26 4YY 0.00000 0.00000 -0.66262 -1.82490 -0.02984 27 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09014 0.00000 0.00000 0.00000 30 4YZ 1.09014 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 18 2PX 0.00000 0.00000 0.35619 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35619 0.00000 20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03970 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.07451 0.00000 0.00000 -0.03370 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 0.00077 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22291 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00155 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36008 4 2PY 0.36008 5 2PZ 0.83709 6 3S 1.00654 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573908 2 O 0.573908 7.600468 Mulliken charges: 1 1 C 0.174376 2 O -0.174376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174376 2 O -0.174376 Electronic spatial extent (au): = 39.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232152016395D+01 E-N=-3.103255690663D+02 KE= 1.123290322857D+02 Symmetry A1 KE= 1.042143792494D+02 Symmetry A2 KE= 1.651008759243D-50 Symmetry B1 KE= 4.057326518132D+00 Symmetry B2 KE= 4.057326518132D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304333 15.884165 3 O -1.157899 2.883862 4 O -0.570043 2.660391 5 O -0.467425 2.028663 6 O -0.467425 2.028663 7 O -0.371452 1.650515 8 V -0.021776 1.825948 9 V -0.021776 1.825948 10 V 0.262410 1.175358 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929631 14 V 0.749227 3.121995 15 V 0.799537 3.048516 16 V 0.916331 3.373114 17 V 0.916331 3.373114 18 V 1.371663 2.587739 19 V 1.479064 2.600448 20 V 1.479064 2.600448 21 V 1.540420 2.905048 22 V 1.540420 2.905048 23 V 1.942530 3.074626 24 V 1.942530 3.074626 25 V 2.395789 4.728362 26 V 2.599046 3.880859 27 V 2.599046 3.880859 28 V 2.949646 5.333588 29 V 3.673149 10.337704 30 V 3.900550 9.742034 Total kinetic energy from orbitals= 1.123290322857D+02 ******************************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: jh3414_CO_optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16975 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77214 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09534 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09534 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72087 12 C 1 dxz Ryd( 3d) 0.00201 2.32037 13 C 1 dyz Ryd( 3d) 0.00201 2.32037 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087 15 C 1 dz2 Ryd( 3d) 0.00201 2.49427 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42221 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) 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 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 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 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.12( 38.21%)d13.75( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 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. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21546 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16992 18(v) 5. CR ( 1) O 2 1.99983 -18.99872 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52716 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72087 14. RY*( 7) C 1 0.00000 2.31070 15. RY*( 8) C 1 0.00000 2.31070 16. RY*( 9) C 1 0.00000 1.72087 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84157 19. RY*( 2) O 2 0.00004 2.00215 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95330 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56866 28. BD*( 1) C 1 - O 2 0.00000 0.77957 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000917 2 8 0.000000000 0.000000000 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000917 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000917 RMS 0.000000917 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.43391 ITU= 0 Eigenvalues --- 1.43391 RFO step: Lambda=-5.86863891D-13 EMin= 1.43390971D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.934592D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9240734 56.9240734 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C1O1|JH3414|23-F eb-2017|0||# opt freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=c onnectivity integral=grid=ultrafine pop=(full,nbo)||jh3414_CO_optimisa tion||0,1|C,0.,0.,-0.65025|O,0.,0.,0.487688||Version=EM64W-G09RevD.01| State=1-SG|HF=-113.3094531|RMSD=1.343e-009|RMSF=5.297e-007|Dipole=0.,0 .,0.0235577|Quadrupole=0.5125956,0.5125956,-1.0251912,0.,0.,0.|PG=C*V [C*(C1O1)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 16:21:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh3414\Desktop\1styearlab\jh3414_co_optf_pop.chk" ---------------------- jh3414_CO_optimisation ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.65025 O,0,0.,0.,0.487688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9240734 56.9240734 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 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 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3215201639 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh3414\Desktop\1styearlab\jh3414_co_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.309453139 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970380. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12737 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03942 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 20 2PZ -0.00130 0.00030 -0.17831 0.48997 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00105 0.01132 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03369 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02178 -0.02178 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27414 0.00000 0.00000 0.07764 3 2PX 0.31546 0.00000 0.55243 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06869 7 3PX 0.12737 0.00000 0.60169 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676 10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03942 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.56457 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27735 22 3PX 0.33951 0.00000 -0.43447 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.43447 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03369 0.00000 -0.01019 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189 2 2S 0.00000 0.00000 -1.09144 1.00001 0.34647 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89301 -0.16374 6 3S 0.00000 0.00000 1.55222 -0.43494 -0.02478 7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48013 0.12583 10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07827 11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07827 12 4ZZ 0.00000 0.00000 -0.06294 -0.07340 0.29534 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 17 2S 0.00000 0.00000 -0.13243 -0.29078 -0.42315 18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22383 -0.77966 21 3S 0.00000 0.00000 -0.08491 0.07797 0.64613 22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33978 0.75936 1.07143 25 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725 26 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725 27 4ZZ 0.00000 0.00000 -0.06632 0.16300 -0.33603 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11638 0.00000 0.00000 3 2PX 0.00000 0.11301 0.00000 0.00000 0.00000 4 2PY 0.11301 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08710 0.00000 0.00000 7 3PX 0.00000 -0.59890 0.00000 0.00000 0.00000 8 3PY -0.59890 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11166 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 14 4XZ 0.00000 -0.06035 0.00000 0.00000 0.00000 15 4YZ -0.06035 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 18 2PX 0.00000 -0.92528 0.00000 0.00000 0.00000 19 2PY -0.92528 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 21 3S 0.00000 0.00000 5.71717 0.00000 0.00000 22 3PX 0.00000 1.31437 0.00000 0.00000 0.00000 23 3PY 1.31437 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 29 4XZ 0.00000 0.02663 0.00000 0.00000 0.00000 30 4YZ 0.02663 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07168 3 2PX -0.27686 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13353 6 3S 0.00000 0.00000 0.00000 0.00000 0.14988 7 3PX 0.13520 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.13520 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 14 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75006 18 2PX -0.18012 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900 21 3S 0.00000 0.00000 0.00000 0.00000 0.59042 22 3PX -0.05717 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 29 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69695 -0.13848 3.01643 3 2PX 0.34937 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34937 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07150 0.46830 7 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15063 10 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962 11 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06915 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06915 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551 18 2PX -0.06711 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537 21 3S 0.00000 0.00000 3.02344 5.82708 0.32583 22 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218 25 4XX 0.00000 0.00000 -0.66262 -1.82490 -0.02984 26 4YY 0.00000 0.00000 -0.66262 -1.82490 -0.02984 27 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 18 2PX 0.00000 0.00000 0.35619 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35619 0.00000 20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03970 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.07451 0.00000 0.00000 -0.03370 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 0.00077 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22291 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00155 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36008 4 2PY 0.36008 5 2PZ 0.83709 6 3S 1.00654 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573908 2 O 0.573908 7.600468 Mulliken charges: 1 1 C 0.174376 2 O -0.174376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174376 2 O -0.174376 APT charges: 1 1 C 0.223145 2 O -0.223145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223145 2 O -0.223145 Electronic spatial extent (au): = 39.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232152016395D+01 E-N=-3.103255690173D+02 KE= 1.123290322629D+02 Symmetry A1 KE= 1.042143792422D+02 Symmetry A2 KE=-2.267839513703D-51 Symmetry B1 KE= 4.057326510323D+00 Symmetry B2 KE= 4.057326510323D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304333 15.884165 3 O -1.157899 2.883862 4 O -0.570043 2.660391 5 O -0.467425 2.028663 6 O -0.467425 2.028663 7 O -0.371452 1.650515 8 V -0.021776 1.825948 9 V -0.021776 1.825948 10 V 0.262410 1.175358 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929631 14 V 0.749227 3.121995 15 V 0.799537 3.048516 16 V 0.916331 3.373114 17 V 0.916331 3.373114 18 V 1.371663 2.587739 19 V 1.479064 2.600448 20 V 1.479064 2.600448 21 V 1.540420 2.905048 22 V 1.540420 2.905048 23 V 1.942530 3.074626 24 V 1.942530 3.074626 25 V 2.395789 4.728362 26 V 2.599046 3.880859 27 V 2.599046 3.880859 28 V 2.949646 5.333588 29 V 3.673149 10.337704 30 V 3.900550 9.742034 Total kinetic energy from orbitals= 1.123290322629D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.607 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.210 ******************************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: jh3414_CO_optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16975 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77214 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09534 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09534 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72087 12 C 1 dxz Ryd( 3d) 0.00201 2.32037 13 C 1 dyz Ryd( 3d) 0.00201 2.32037 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087 15 C 1 dz2 Ryd( 3d) 0.00201 2.49427 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42221 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) 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 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 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 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.12( 38.21%)d13.75( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 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. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21546 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16992 18(v) 5. CR ( 1) O 2 1.99983 -18.99872 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52716 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72087 14. RY*( 7) C 1 0.00000 2.31070 15. RY*( 8) C 1 0.00000 2.31070 16. RY*( 9) C 1 0.00000 1.72087 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84157 19. RY*( 2) O 2 0.00004 2.00215 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95330 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56866 28. BD*( 1) C 1 - O 2 0.00000 0.77957 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4809 -1.4809 -0.0020 -0.0018 -0.0018 2209.0336 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747778 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 SG Frequencies -- 2209.0336 Red. masses -- 13.4388 Frc consts -- 38.6379 IR Inten -- 67.9588 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 31.70436 31.70436 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.73192 Rotational constant (GHZ): 56.924073 Zero-point vibrational energy 13213.0 (Joules/Mol) 3.15797 (Kcal/Mol) Vibrational temperatures: 3178.30 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008337 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304421 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301116 Sum of electronic and thermal Free Energies= -113.323559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.639 4.973 47.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.312 Vibrational 3.158 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.307782D+07 6.488244 14.939734 Total V=0 0.635405D+09 8.803051 20.269773 Vib (Bot) 0.484399D-02 -2.314797 -5.330016 Vib (V=0) 0.100002D+01 0.000010 0.000023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.109136D+03 2.037967 4.692592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000920 2 8 0.000000000 0.000000000 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000920 RMS 0.000000531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000920 RMS 0.000000920 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.26614 ITU= 0 Eigenvalues --- 1.26614 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.340825D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|C1O1|JH3414|23-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||jh3414_CO_optimisation||0,1|C,0.,0.,-0.65025|O,0.,0.,0.48 7688||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=1.400e- 010|RMSF=5.310e-007|ZeroPoint=0.0050325|Thermal=0.0073933|Dipole=0.,0. ,0.0235577|DipoleDeriv=-0.0109505,0.,0.,0.,-0.0109505,0.,0.,0.,0.69133 58,0.0109505,0.,0.,0.,0.0109505,0.,0.,0.,-0.6913358|Polar=7.980699,0., 7.980699,0.,0.,12.6067294|PG=C*V [C*(C1O1)]|NImag=0||-0.00000057,0.,-0 .00000057,0.,0.,1.26613530,0.00000057,0.,0.,-0.00000057,0.,0.00000057, 0.,0.,-0.00000057,0.,0.,-1.26613530,0.,0.,1.26613530||0.,0.,-0.0000009 2,0.,0.,0.00000092|||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 16:21:43 2017.