Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6460. 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 07-Mar-2019 ****************************************** %chk=H:\molecular modelling2\Quanwen_co_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.47678 1.47059 0. O -1.23839 1.68731 0. Add virtual bond connecting atoms O2 and C1 Dist= 2.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2572 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 -2.476780 1.470588 0.000000 2 8 0 -1.238390 1.687306 0.000000 --------------------------------------------------------------------- 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 -0.718406 2 8 0 0.000000 0.000000 0.538804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.6355992 46.6355992 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 20.2038699201 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= 2.11D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.284865538 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0124 ********************************************************************** 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) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25914 -10.33979 -1.09382 -0.57100 -0.43060 Alpha occ. eigenvalues -- -0.43060 -0.38069 Alpha virt. eigenvalues -- -0.06438 -0.06438 0.23690 0.51382 0.51382 Alpha virt. eigenvalues -- 0.56539 0.59042 0.81397 0.91300 0.91300 Alpha virt. eigenvalues -- 1.32406 1.46926 1.46926 1.51912 1.51912 Alpha virt. eigenvalues -- 1.88493 1.88493 2.18297 2.47056 2.47056 Alpha virt. eigenvalues -- 2.80745 3.57177 3.87673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25914 -10.33979 -1.09382 -0.57100 -0.43060 1 1 C 1S 0.00004 0.99291 -0.09989 0.15531 0.00000 2 2S 0.00058 0.04664 0.20125 -0.35495 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.30325 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00016 0.00296 0.18471 -0.08617 0.00000 6 3S -0.00249 -0.00365 0.05320 -0.31101 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.14935 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00163 0.00019 -0.01280 0.01025 0.00000 10 4XX 0.00002 -0.00974 -0.01825 0.01326 0.00000 11 4YY 0.00002 -0.00974 -0.01825 0.01326 0.00000 12 4ZZ -0.00045 -0.00811 0.02841 0.00698 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03456 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99288 -0.00015 -0.20275 -0.11445 0.00000 17 2S 0.02585 0.00025 0.45836 0.25628 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.56504 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00087 0.00026 -0.15145 0.43208 0.00000 21 3S 0.01140 -0.00173 0.40558 0.42591 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.35749 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00097 0.00234 -0.05217 0.20838 0.00000 25 4XX -0.00780 0.00029 -0.00518 0.00018 0.00000 26 4YY -0.00780 0.00029 -0.00518 0.00018 0.00000 27 4ZZ -0.00752 -0.00113 0.01052 -0.03254 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03152 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.43060 -0.38069 -0.06438 -0.06438 0.23690 1 1 C 1S 0.00000 -0.13535 0.00000 0.00000 0.06410 2 2S 0.00000 0.26240 0.00000 0.00000 0.00945 3 2PX 0.00000 0.00000 0.57029 0.00000 0.00000 4 2PY 0.30325 0.00000 0.00000 0.57029 0.00000 5 2PZ 0.00000 -0.44132 0.00000 0.00000 -0.27065 6 3S 0.00000 0.56007 0.00000 0.00000 -1.62826 7 3PX 0.00000 0.00000 0.53631 0.00000 0.00000 8 3PY 0.14935 0.00000 0.00000 0.53631 0.00000 9 3PZ 0.00000 -0.14532 0.00000 0.00000 -1.67192 10 4XX 0.00000 0.00356 0.00000 0.00000 -0.00613 11 4YY 0.00000 0.00356 0.00000 0.00000 -0.00613 12 4ZZ 0.00000 -0.04548 0.00000 0.00000 0.01757 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00919 0.00000 0.00000 15 4YZ 0.03456 0.00000 0.00000 -0.00919 0.00000 16 2 O 1S 0.00000 -0.00264 0.00000 0.00000 -0.10735 17 2S 0.00000 -0.01452 0.00000 0.00000 0.18013 18 2PX 0.00000 0.00000 -0.39873 0.00000 0.00000 19 2PY 0.56504 0.00000 0.00000 -0.39873 0.00000 20 2PZ 0.00000 0.34895 0.00000 0.00000 -0.24489 21 3S 0.00000 0.04488 0.00000 0.00000 1.78256 22 3PX 0.00000 0.00000 -0.37948 0.00000 0.00000 23 3PY 0.35749 0.00000 0.00000 -0.37948 0.00000 24 3PZ 0.00000 0.19725 0.00000 0.00000 -0.87956 25 4XX 0.00000 -0.00192 0.00000 0.00000 -0.04233 26 4YY 0.00000 -0.00192 0.00000 0.00000 -0.04233 27 4ZZ 0.00000 -0.00890 0.00000 0.00000 0.01106 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00891 0.00000 0.00000 30 4YZ -0.03152 0.00000 0.00000 -0.00891 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51382 0.51382 0.56539 0.59042 0.81397 1 1 C 1S 0.00000 0.00000 0.03092 0.06153 0.03389 2 2S 0.00000 0.00000 -1.02146 -1.00000 0.48488 3 2PX -1.00991 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.00991 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.75519 -0.76142 0.17339 6 3S 0.00000 0.00000 1.31157 1.13449 -0.26716 7 3PX 1.17327 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.17327 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.64482 0.81874 -0.15113 10 4XX 0.00000 0.00000 -0.07400 -0.08795 -0.03161 11 4YY 0.00000 0.00000 -0.07400 -0.08795 -0.03161 12 4ZZ 0.00000 0.00000 -0.09906 0.08529 0.24004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03167 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.03167 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.01373 -0.03102 -0.00100 17 2S 0.00000 0.00000 -0.19326 0.05826 -0.60673 18 2PX -0.08053 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.08053 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.01673 -0.46231 -0.68067 21 3S 0.00000 0.00000 0.17021 -0.39497 1.01231 22 3PX -0.10090 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.10090 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.19949 0.01172 1.09674 25 4XX 0.00000 0.00000 -0.04978 0.04812 -0.22182 26 4YY 0.00000 0.00000 -0.04978 0.04812 -0.22182 27 4ZZ 0.00000 0.00000 -0.02854 -0.20942 -0.24153 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.06654 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.06654 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91300 0.91300 1.32406 1.46926 1.46926 1 1 C 1S 0.00000 0.00000 -0.02654 0.00000 0.00000 2 2S 0.00000 0.00000 0.10937 0.00000 0.00000 3 2PX 0.07608 0.00000 0.00000 0.00000 -0.21810 4 2PY 0.00000 0.07608 0.00000 -0.21810 0.00000 5 2PZ 0.00000 0.00000 -0.18075 0.00000 0.00000 6 3S 0.00000 0.00000 -2.63319 0.00000 0.00000 7 3PX -0.49101 0.00000 0.00000 0.00000 0.11332 8 3PY 0.00000 -0.49101 0.00000 0.11332 0.00000 9 3PZ 0.00000 0.00000 -1.70130 0.00000 0.00000 10 4XX 0.00000 0.00000 0.06765 0.00000 0.00000 11 4YY 0.00000 0.00000 0.06765 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.16067 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00745 0.00000 0.00000 0.00000 0.63968 15 4YZ 0.00000 -0.00745 0.00000 0.63968 0.00000 16 2 O 1S 0.00000 0.00000 -0.09410 0.00000 0.00000 17 2S 0.00000 0.00000 -1.68999 0.00000 0.00000 18 2PX -0.93562 0.00000 0.00000 0.00000 -0.09513 19 2PY 0.00000 -0.93562 0.00000 -0.09513 0.00000 20 2PZ 0.00000 0.00000 0.37509 0.00000 0.00000 21 3S 0.00000 0.00000 4.95663 0.00000 0.00000 22 3PX 1.24252 0.00000 0.00000 0.00000 -0.11975 23 3PY 0.00000 1.24252 0.00000 -0.11975 0.00000 24 3PZ 0.00000 0.00000 -1.82193 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.34584 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.34584 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.60654 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03070 0.00000 0.00000 0.00000 -0.58396 30 4YZ 0.00000 0.03070 0.00000 -0.58396 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.51912 1.51912 1.88493 1.88493 2.18297 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07404 2 2S 0.00000 0.00000 0.00000 0.00000 -0.10624 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05860 6 3S 0.00000 0.00000 0.00000 0.00000 0.44645 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.41434 10 4XX 0.00000 0.65362 0.00000 -0.57539 -0.62769 11 4YY 0.00000 -0.65362 0.00000 0.57539 -0.62769 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.92384 13 4XY 0.75473 0.00000 -0.66441 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 0.00000 0.00000 0.00000 0.00411 17 2S 0.00000 0.00000 0.00000 0.00000 -0.39871 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55104 21 3S 0.00000 0.00000 0.00000 0.00000 0.02158 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27260 25 4XX 0.00000 0.50388 0.00000 0.71021 -0.24380 26 4YY 0.00000 -0.50388 0.00000 -0.71021 -0.24380 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.15237 28 4XY 0.58183 0.00000 0.82008 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 V V V V V Eigenvalues -- 2.47056 2.47056 2.80745 3.57177 3.87673 1 1 C 1S 0.00000 0.00000 -0.01087 -0.04914 -0.44395 2 2S 0.00000 0.00000 -1.10131 0.19339 3.07475 3 2PX 0.19655 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.19655 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.22528 0.00390 -0.34236 6 3S 0.00000 0.00000 -1.38383 -1.52277 0.64396 7 3PX 0.27940 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.27940 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.84559 -0.98327 -0.04479 10 4XX 0.00000 0.00000 0.39492 -0.08065 -1.68205 11 4YY 0.00000 0.00000 0.39492 -0.08065 -1.68205 12 4ZZ 0.00000 0.00000 -0.83427 -0.08735 -2.09130 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.95670 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.95670 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05274 -0.50053 0.03111 17 2S 0.00000 0.00000 -0.70345 0.00777 0.03502 18 2PX 0.02738 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.02738 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.23494 0.19668 -0.25467 21 3S 0.00000 0.00000 2.76389 4.88619 -0.12946 22 3PX -0.45375 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.45375 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.67964 -0.99376 -0.30043 25 4XX 0.00000 0.00000 -0.68088 -1.72378 0.06331 26 4YY 0.00000 0.00000 -0.68088 -1.72378 0.06331 27 4ZZ 0.00000 0.00000 1.42496 -1.46327 0.48808 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.97841 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.97841 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07660 2 2S -0.12887 0.47503 3 2PX 0.00000 0.00000 0.18392 4 2PY 0.00000 0.00000 0.00000 0.18392 5 2PZ 0.06168 -0.09581 0.00000 0.00000 0.47262 6 3S -0.26609 0.53578 0.00000 0.00000 -0.42111 7 3PX 0.00000 0.00000 0.09058 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09058 0.00000 9 3PZ 0.04546 -0.08868 0.00000 0.00000 0.12177 10 4XX -0.01254 -0.01580 0.00000 0.00000 -0.01222 11 4YY -0.01254 -0.01580 0.00000 0.00000 -0.01222 12 4ZZ -0.00730 -0.01815 0.00000 0.00000 0.04938 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02096 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02096 0.00000 16 2 O 1S 0.00545 -0.00061 0.00000 0.00000 -0.05252 17 2S -0.00754 -0.00501 0.00000 0.00000 0.13799 18 2PX 0.00000 0.00000 0.34269 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.34269 0.00000 20 2PZ 0.07053 -0.18453 0.00000 0.00000 -0.43841 21 3S 0.03569 -0.11570 0.00000 0.00000 0.03680 22 3PX 0.00000 0.00000 0.21682 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21682 0.00000 24 3PZ 0.02640 -0.06520 0.00000 0.00000 -0.22927 25 4XX 0.00218 -0.00320 0.00000 0.00000 -0.00025 26 4YY 0.00218 -0.00320 0.00000 0.00000 -0.00025 27 4ZZ -0.01205 0.02255 0.00000 0.00000 0.01733 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01912 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01912 0.00000 6 7 8 9 10 6 3S 0.82651 7 3PX 0.00000 0.04461 8 3PY 0.00000 0.00000 0.04461 9 3PZ -0.17051 0.00000 0.00000 0.04278 10 4XX -0.00613 0.00000 0.00000 -0.00030 0.00123 11 4YY -0.00613 0.00000 0.00000 -0.00030 0.00123 12 4ZZ -0.05220 0.00000 0.00000 0.01263 -0.00102 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01032 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01032 0.00000 0.00000 16 2 O 1S 0.04171 0.00000 0.00000 0.00038 0.00439 17 2S -0.12704 0.00000 0.00000 -0.00234 -0.01004 18 2PX 0.00000 0.16878 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.16878 0.00000 0.00000 20 2PZ 0.10601 0.00000 0.00000 -0.08868 0.01946 21 3S -0.17154 0.00000 0.00000 -0.01473 -0.00316 22 3PX 0.00000 0.10678 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10678 0.00000 0.00000 24 3PZ 0.08577 0.00000 0.00000 -0.05171 0.00879 25 4XX -0.00278 0.00000 0.00000 0.00072 0.00017 26 4YY -0.00278 0.00000 0.00000 0.00072 0.00017 27 4ZZ 0.01144 0.00000 0.00000 0.00167 -0.00129 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00942 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00942 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00123 12 4ZZ -0.00102 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00239 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00239 16 2 O 1S 0.00439 -0.01377 0.00000 0.00000 0.00000 17 2S -0.01004 0.03091 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.03906 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.03906 20 2PZ 0.01946 -0.03432 0.00000 0.00000 0.00000 21 3S -0.00316 0.02493 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02471 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02471 24 3PZ 0.00879 -0.01803 0.00000 0.00000 0.00000 25 4XX 0.00017 -0.00011 0.00000 0.00000 0.00000 26 4YY 0.00017 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00129 0.00098 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 -0.00218 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00218 16 17 18 19 20 16 2 O 1S 2.08006 17 2S -0.19312 0.55331 18 2PX 0.00000 0.00000 0.63853 19 2PY 0.00000 0.00000 0.00000 0.63853 20 2PZ -0.04106 0.07244 0.00000 0.00000 0.66279 21 3S -0.23954 0.58939 0.00000 0.00000 0.27650 22 3PX 0.00000 0.00000 0.40399 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.40399 0.00000 24 3PZ -0.02950 0.05320 0.00000 0.00000 0.33354 25 4XX -0.01341 -0.00500 0.00000 0.00000 0.00040 26 4YY -0.01341 -0.00500 0.00000 0.00000 0.00040 27 4ZZ -0.01169 -0.00717 0.00000 0.00000 -0.03750 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03562 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03562 0.00000 21 22 23 24 25 21 3S 0.69607 22 3PX 0.00000 0.25560 23 3PY 0.00000 0.00000 0.25560 24 3PZ 0.15286 0.00000 0.00000 0.17012 25 4XX -0.00439 0.00000 0.00000 -0.00012 0.00018 26 4YY -0.00439 0.00000 0.00000 -0.00012 0.00018 27 4ZZ -0.02015 0.00000 0.00000 -0.01816 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02254 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02254 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ 0.00003 0.00261 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00199 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07660 2 2S -0.02823 0.47503 3 2PX 0.00000 0.00000 0.18392 4 2PY 0.00000 0.00000 0.00000 0.18392 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47262 6 3S -0.04903 0.43520 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05161 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05161 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06938 10 4XX -0.00099 -0.01122 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01122 0.00000 0.00000 0.00000 12 4ZZ -0.00058 -0.01289 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 -0.00001 0.00000 0.00000 -0.00195 17 2S -0.00004 -0.00075 0.00000 0.00000 0.03378 18 2PX 0.00000 0.00000 0.02641 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02641 0.00000 20 2PZ -0.00103 0.03396 0.00000 0.00000 0.11346 21 3S 0.00215 -0.04032 0.00000 0.00000 0.01192 22 3PX 0.00000 0.00000 0.05686 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05686 0.00000 24 3PZ -0.00371 0.03645 0.00000 0.00000 0.06692 25 4XX 0.00000 -0.00039 0.00000 0.00000 -0.00004 26 4YY 0.00000 -0.00039 0.00000 0.00000 -0.00004 27 4ZZ -0.00097 0.00876 0.00000 0.00000 0.00774 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00439 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00439 0.00000 6 7 8 9 10 6 3S 0.82651 7 3PX 0.00000 0.04461 8 3PY 0.00000 0.00000 0.04461 9 3PZ 0.00000 0.00000 0.00000 0.04278 10 4XX -0.00386 0.00000 0.00000 0.00000 0.00123 11 4YY -0.00386 0.00000 0.00000 0.00000 0.00041 12 4ZZ -0.03288 0.00000 0.00000 0.00000 -0.00034 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 0.00196 0.00000 0.00000 0.00003 0.00000 17 2S -0.03462 0.00000 0.00000 -0.00106 -0.00045 18 2PX 0.00000 0.02483 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02483 0.00000 0.00000 20 2PZ -0.01522 0.00000 0.00000 0.00852 -0.00124 21 3S -0.09162 0.00000 0.00000 -0.00945 -0.00071 22 3PX 0.00000 0.05549 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05549 0.00000 0.00000 24 3PZ -0.04349 0.00000 0.00000 0.00463 -0.00363 25 4XX -0.00080 0.00000 0.00000 0.00033 0.00002 26 4YY -0.00080 0.00000 0.00000 0.00033 0.00001 27 4ZZ 0.00437 0.00000 0.00000 0.00070 -0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00159 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00159 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00123 12 4ZZ -0.00034 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00239 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00239 16 2 O 1S 0.00000 -0.00068 0.00000 0.00000 0.00000 17 2S -0.00045 0.00976 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00593 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00593 20 2PZ -0.00124 0.01211 0.00000 0.00000 0.00000 21 3S -0.00071 0.00986 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00596 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00596 24 3PZ -0.00363 0.00815 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00025 0.00049 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 0.00080 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 16 17 18 19 20 16 2 O 1S 2.08006 17 2S -0.04513 0.55331 18 2PX 0.00000 0.00000 0.63853 19 2PY 0.00000 0.00000 0.00000 0.63853 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.66279 21 3S -0.04007 0.45008 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.20261 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20261 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16728 25 4XX -0.00045 -0.00274 0.00000 0.00000 0.00000 26 4YY -0.00045 -0.00274 0.00000 0.00000 0.00000 27 4ZZ -0.00039 -0.00392 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 0.69607 22 3PX 0.00000 0.25560 23 3PY 0.00000 0.00000 0.25560 24 3PZ 0.00000 0.00000 0.00000 0.17012 25 4XX -0.00307 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00307 0.00000 0.00000 0.00000 0.00006 27 4ZZ -0.01408 0.00000 0.00000 0.00000 0.00001 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 0.00018 27 4ZZ 0.00001 0.00261 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00199 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 Gross orbital populations: 1 1 1 C 1S 1.99318 2 2S 0.88399 3 2PX 0.32318 4 2PY 0.32318 5 2PZ 0.77376 6 3S 0.99187 7 3PX 0.17813 8 3PY 0.17813 9 3PZ 0.11619 10 4XX -0.02102 11 4YY -0.02102 12 4ZZ -0.00139 13 4XY 0.00000 14 4XZ 0.01509 15 4YZ 0.01509 16 2 O 1S 1.99294 17 2S 0.95503 18 2PX 0.89831 19 2PY 0.89831 20 2PZ 0.97937 21 3S 0.96698 22 3PX 0.57653 23 3PY 0.57653 24 3PZ 0.39908 25 4XX -0.00689 26 4YY -0.00689 27 4ZZ 0.00482 28 4XY 0.00000 29 4XZ 0.00877 30 4YZ 0.00877 Condensed to atoms (all electrons): 1 2 1 C 5.267368 0.480982 2 O 0.480982 7.770668 Mulliken charges: 1 1 C 0.251650 2 O -0.251650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251650 2 O -0.251650 Electronic spatial extent (au): = 43.2667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3356 Tot= 0.3356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1123 YY= -10.1123 ZZ= -11.9415 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6097 YY= 0.6097 ZZ= -1.2194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8507 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0530 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1954 YYYY= -8.1954 ZZZZ= -39.3805 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7318 XXZZ= -7.3290 YYZZ= -7.3290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.020386992012D+01 E-N=-3.058454626170D+02 KE= 1.118938658832D+02 Symmetry A1 KE= 1.038895831962D+02 Symmetry A2 KE= 5.219885132813D-34 Symmetry B1 KE= 4.002141343527D+00 Symmetry B2 KE= 4.002141343527D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.259142 29.034523 2 O -10.339785 15.892009 3 O -1.093825 2.746485 4 O -0.570998 2.513621 5 O -0.430599 2.001071 6 O -0.430599 2.001071 7 O -0.380693 1.758154 8 V -0.064380 1.823794 9 V -0.064380 1.823794 10 V 0.236902 1.572776 11 V 0.513821 1.951750 12 V 0.513821 1.951750 13 V 0.565385 1.960466 14 V 0.590418 3.140901 15 V 0.813965 2.550609 16 V 0.912995 3.420198 17 V 0.912995 3.420198 18 V 1.324060 2.576126 19 V 1.469256 2.718298 20 V 1.469256 2.718298 21 V 1.519119 2.634095 22 V 1.519119 2.634095 23 V 1.884929 3.005855 24 V 1.884929 3.005855 25 V 2.182967 4.111967 26 V 2.470558 3.712961 27 V 2.470558 3.712961 28 V 2.807448 4.859033 29 V 3.571767 10.069535 30 V 3.876730 9.652450 Total kinetic energy from orbitals= 1.118938658832D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99989 -10.24598 2 C 1 S Val( 2S) 1.72350 -0.49482 3 C 1 S Ryd( 3S) 0.01741 0.71410 4 C 1 S Ryd( 4S) 0.00003 3.80801 5 C 1 px Val( 2p) 0.44755 -0.12891 6 C 1 px Ryd( 3p) 0.00026 0.50983 7 C 1 py Val( 2p) 0.44755 -0.12891 8 C 1 py Ryd( 3p) 0.00026 0.50983 9 C 1 pz Val( 2p) 0.81192 0.01347 10 C 1 pz Ryd( 3p) 0.00933 0.54586 11 C 1 dxy Ryd( 3d) 0.00000 1.67883 12 C 1 dxz Ryd( 3d) 0.00180 2.15743 13 C 1 dyz Ryd( 3d) 0.00180 2.15743 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.67883 15 C 1 dz2 Ryd( 3d) 0.00194 2.38378 16 O 2 S Cor( 1S) 1.99988 -19.05601 17 O 2 S Val( 2S) 1.80039 -1.01403 18 O 2 S Ryd( 3S) 0.00341 1.63531 19 O 2 S Ryd( 4S) 0.00012 3.05256 20 O 2 px Val( 2p) 1.54582 -0.34055 21 O 2 px Ryd( 3p) 0.00001 0.90882 22 O 2 py Val( 2p) 1.54582 -0.34055 23 O 2 py Ryd( 3p) 0.00001 0.90882 24 O 2 pz Val( 2p) 1.62254 -0.38748 25 O 2 pz Ryd( 3p) 0.00031 1.04414 26 O 2 dxy Ryd( 3d) 0.00000 1.72521 27 O 2 dxz Ryd( 3d) 0.00456 1.76503 28 O 2 dyz Ryd( 3d) 0.00456 1.76503 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72521 30 O 2 dz2 Ryd( 3d) 0.00932 2.32629 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.53677 1.99989 3.43052 0.03282 5.46323 O 2 -0.53677 1.99988 6.51456 0.02232 8.53677 ======================================================================= * Total * 0.00000 3.99977 9.94508 0.05514 14.00000 Natural Population -------------------------------------------------------- Core 3.99977 ( 99.9944% of 4) Valence 9.94508 ( 99.4508% of 10) Natural Minimal Basis 13.94486 ( 99.6061% of 14) Natural Rydberg Basis 0.05514 ( 0.3939% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.72)2p( 1.71)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.80)2p( 4.71)3d( 0.02) 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 13.99439 0.00561 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99977 ( 99.994% of 4) Valence Lewis 9.99462 ( 99.946% of 10) ================== ============================ Total Lewis 13.99439 ( 99.960% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00561 ( 0.040% of 14) ================== ============================ Total non-Lewis 0.00561 ( 0.040% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.99%) 0.5291* C 1 s( 20.95%)p 3.76( 78.78%)d 0.01( 0.27%) 0.0000 0.4271 -0.1646 -0.0018 0.0000 0.0000 0.0000 0.0000 0.8830 0.0900 0.0000 0.0000 0.0000 0.0000 0.0519 ( 72.01%) 0.8486* O 2 s( 34.97%)p 1.84( 64.46%)d 0.02( 0.57%) 0.0000 0.5899 -0.0406 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.8028 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0753 2. (2.00000) BD ( 2) C 1 - O 2 ( 22.48%) 0.4741* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 0.0000 0.0000 0.0000 ( 77.52%) 0.8805* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0542 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.48%) 0.4741* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0239 0.0000 0.0000 0.0000 0.0000 0.0633 0.0000 0.0000 ( 77.52%) 0.8805* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0542 0.0000 0.0000 4. (1.99989) 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 5. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99941) LP ( 1) C 1 s( 81.14%)p 0.23( 18.84%)d 0.00( 0.02%) 0.0000 0.9005 0.0217 0.0003 0.0000 0.0000 0.0000 0.0000 -0.4333 0.0260 0.0000 0.0000 0.0000 0.0000 -0.0145 7. (1.99521) LP ( 1) O 2 s( 65.16%)p 0.53( 34.80%)d 0.00( 0.05%) -0.0002 0.8069 0.0214 0.0007 0.0000 0.0000 0.0000 0.0000 0.5899 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0213 8. (0.00490) RY*( 1) C 1 s( 27.68%)p 2.61( 72.32%)d 0.00( 0.01%) 0.0000 0.0802 0.5152 -0.0702 0.0000 0.0000 0.0000 0.0000 0.1421 -0.8384 0.0000 0.0000 0.0000 0.0000 0.0075 9. (0.00000) RY*( 2) C 1 s( 99.64%)p 0.00( 0.36%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) C 1 s( 70.58%)p 0.42( 29.42%)d 0.00( 0.00%) 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( 0.40%)d99.99( 99.60%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) C 1 s( 0.01%)p19.79( 0.28%)d99.99( 99.70%) 18. (0.00066) RY*( 1) O 2 s( 33.01%)p 0.85( 27.99%)d 1.18( 39.00%) 0.0000 0.0230 0.4174 -0.3940 0.0000 0.0000 0.0000 0.0000 -0.0680 0.5247 0.0000 0.0000 0.0000 0.0000 -0.6245 19. (0.00003) RY*( 2) O 2 s( 58.25%)p 0.72( 41.72%)d 0.00( 0.03%) 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( 86.44%)p 0.16( 13.54%)d 0.00( 0.03%) 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( 0.29%)d99.99( 99.71%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 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( 22.18%)p 0.79( 17.49%)d 2.72( 60.33%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.01%) 0.8486* C 1 s( 20.95%)p 3.76( 78.78%)d 0.01( 0.27%) ( 27.99%) -0.5291* O 2 s( 34.97%)p 1.84( 64.46%)d 0.02( 0.57%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 77.52%) 0.8805* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 22.48%) -0.4741* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 77.52%) 0.8805* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 22.48%) -0.4741* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 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 0.52 1.64 0.026 4. CR ( 1) C 1 / 18. RY*( 1) O 2 0.60 12.31 0.077 5. CR ( 1) O 2 / 8. RY*( 1) C 1 2.80 19.68 0.210 6. LP ( 1) C 1 / 18. RY*( 1) O 2 1.20 2.57 0.050 7. LP ( 1) O 2 / 8. RY*( 1) C 1 5.70 1.43 0.081 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 -1.01277 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.43060 3. BD ( 3) C 1 - O 2 2.00000 -0.43060 4. CR ( 1) C 1 1.99989 -10.24605 18(v) 5. CR ( 1) O 2 1.99988 -19.05652 8(v) 6. LP ( 1) C 1 1.99941 -0.51000 18(v) 7. LP ( 1) O 2 1.99521 -0.81194 8(v) 8. RY*( 1) C 1 0.00490 0.62280 9. RY*( 2) C 1 0.00000 3.76983 10. RY*( 3) C 1 0.00000 0.51386 11. RY*( 4) C 1 0.00000 0.51386 12. RY*( 5) C 1 0.00001 0.62483 13. RY*( 6) C 1 0.00000 1.67883 14. RY*( 7) C 1 0.00000 2.14959 15. RY*( 8) C 1 0.00000 2.14959 16. RY*( 9) C 1 0.00000 1.67883 17. RY*( 10) C 1 0.00001 2.36885 18. RY*( 1) O 2 0.00066 2.06480 19. RY*( 2) O 2 0.00003 1.86259 20. RY*( 3) O 2 0.00000 0.90899 21. RY*( 4) O 2 0.00000 0.90899 22. RY*( 5) O 2 0.00000 1.23496 23. RY*( 6) O 2 0.00000 1.72521 24. RY*( 7) O 2 0.00000 1.76632 25. RY*( 8) O 2 0.00000 1.76632 26. RY*( 9) O 2 0.00000 1.72521 27. RY*( 10) O 2 0.00001 2.89054 28. BD*( 1) C 1 - O 2 0.00000 0.52326 29. BD*( 2) C 1 - O 2 0.00000 -0.03650 30. BD*( 3) C 1 - O 2 0.00000 -0.03650 ------------------------------- Total Lewis 13.99439 ( 99.9599%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00561 ( 0.0401%) ------------------------------- 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 0.187113313 0.032744830 0.000000000 2 8 -0.187113313 -0.032744830 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.187113313 RMS 0.109671655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189956879 RMS 0.189956879 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.80629 ITU= 0 Eigenvalues --- 0.80629 RFO step: Lambda=-4.25113855D-02 EMin= 8.06287480D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.02379493 Iteration 2 RMS(Cart)= 0.01682555 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37578 -0.18996 0.00000 -0.22379 -0.22379 2.15199 Item Value Threshold Converged? Maximum Force 0.189957 0.000450 NO RMS Force 0.189957 0.000300 NO Maximum Displacement 0.110222 0.001800 NO RMS Displacement 0.158247 0.001200 NO Predicted change in Energy=-2.232027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418453 1.480795 0.000000 2 8 0 -1.296717 1.677099 0.000000 --------------------------------------------------------------------- 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 -0.650733 2 8 0 0.000000 0.000000 0.488050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.8396509 56.8396509 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 22.3049618021 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: "H:\molecular modelling2\Quanwen_co_opt.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.309451528 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0088 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 0.001985992 0.000347549 0.000000000 2 8 -0.001985992 -0.000347549 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985992 RMS 0.001164038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002016173 RMS 0.002016173 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-2.23D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7138D-01 Trust test= 1.10D+00 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.83979 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.83979 RFO step: Lambda= 0.00000000D+00 EMin= 8.39789845D-01 Quartic linear search produced a step of 0.00725. Iteration 1 RMS(Cart)= 0.00114699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.39D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15199 -0.00202 -0.00162 0.00000 -0.00162 2.15037 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.002016 0.000300 NO Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-2.165594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418030 1.480869 0.000000 2 8 0 -1.297140 1.677025 0.000000 --------------------------------------------------------------------- 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 -0.650243 2 8 0 0.000000 0.000000 0.487682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254349 56.9254349 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 22.3217871044 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: "H:\molecular modelling2\Quanwen_co_opt.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0087 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 -0.000031158 -0.000005453 0.000000000 2 8 0.000031158 0.000005453 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031158 RMS 0.000018263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031632 RMS 0.000031632 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.61D-06 DEPred=-2.17D-06 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-03 DXNew= 8.4853D-01 4.8663D-03 Trust test= 7.44D-01 RLast= 1.62D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.26245 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.26245 RFO step: Lambda= 0.00000000D+00 EMin= 1.26245213D+00 Quartic linear search produced a step of -0.01540. Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15037 0.00003 0.00002 0.00000 0.00002 2.15039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.962784D-10 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 -2.418030 1.480869 0.000000 2 8 0 -1.297140 1.677025 0.000000 --------------------------------------------------------------------- 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 -0.650243 2 8 0 0.000000 0.000000 0.487682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254349 56.9254349 ********************************************************************** 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 -1.15791 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02177 -0.02177 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74925 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37167 1.47906 1.47906 1.54043 1.54043 Alpha virt. eigenvalues -- 1.94254 1.94254 2.39582 2.59906 2.59906 Alpha virt. eigenvalues -- 2.94967 3.67316 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13531 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30071 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 0.21702 -0.11009 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22834 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 0.48998 0.00000 21 3S 0.01347 -0.00427 0.35913 0.44946 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 -0.00104 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 -0.02177 -0.02177 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27415 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 0.61932 0.00000 0.00000 -2.06873 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 -1.92678 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 0.01099 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 0.28352 0.00000 0.00000 -0.11460 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27740 22 3PX 0.33951 0.00000 -0.43448 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.43448 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 0.74925 0.79954 1 1 C 1S 0.00000 0.00000 0.05204 -0.04714 0.07190 2 2S 0.00000 0.00000 -1.09142 1.00009 0.34629 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 0.89298 -0.16393 6 3S 0.00000 0.00000 1.55223 -0.43489 -0.02470 7 3PX 1.15230 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15230 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48006 0.12592 10 4XX 0.00000 0.00000 -0.09599 0.09157 -0.07830 11 4YY 0.00000 0.00000 -0.09599 0.09157 -0.07830 12 4ZZ 0.00000 0.00000 -0.06294 -0.07335 0.29535 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 -0.02252 17 2S 0.00000 0.00000 -0.13243 -0.29087 -0.42308 18 2PX -0.07242 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07242 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12352 0.22367 -0.77970 21 3S 0.00000 0.00000 -0.08494 0.07802 0.64610 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 0.33980 0.75961 1.07127 25 4XX 0.00000 0.00000 -0.02699 -0.12488 -0.14722 26 4YY 0.00000 0.00000 -0.02699 -0.12488 -0.14722 27 4ZZ 0.00000 0.00000 -0.06632 0.16295 -0.33607 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 1.37167 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11641 0.00000 0.00000 3 2PX 0.11302 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.11302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08715 0.00000 0.00000 7 3PX -0.59891 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59891 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95232 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11167 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11167 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70027 0.00000 14 4XZ -0.06036 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.06036 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 -1.80708 0.00000 0.00000 18 2PX -0.92527 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.92527 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24810 0.00000 0.00000 21 3S 0.00000 0.00000 5.71725 0.00000 0.00000 22 3PX 1.31438 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.31438 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 0.53016 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53016 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 0.02663 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54043 1.54043 1.94254 1.94254 2.39582 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11487 2 2S 0.00000 0.00000 0.00000 0.00000 0.07169 3 2PX 0.00000 -0.27687 0.00000 0.00000 0.00000 4 2PY -0.27687 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13355 6 3S 0.00000 0.00000 0.00000 0.00000 0.14983 7 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 8 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21984 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71059 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71059 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73143 0.00000 0.00000 14 4XZ 0.00000 0.62785 0.00000 0.00000 0.00000 15 4YZ 0.62785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02518 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75011 18 2PX 0.00000 -0.18013 0.00000 0.00000 0.00000 19 2PY -0.18013 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70902 21 3S 0.00000 0.00000 0.00000 0.00000 0.59052 22 3PX 0.00000 -0.05716 0.00000 0.00000 0.00000 23 3PY -0.05716 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50970 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27888 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27888 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 0.00000 -0.57753 0.00000 0.00000 0.00000 30 4YZ -0.57753 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59906 2.59906 2.94967 3.67316 3.90055 1 1 C 1S 0.00000 0.00000 -0.12032 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69704 -0.13851 3.01642 3 2PX 0.34940 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34940 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55302 0.05325 -0.38323 6 3S 0.00000 0.00000 -1.41203 -2.07157 0.46828 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 -0.78283 -1.22550 -0.15064 10 4XX 0.00000 0.00000 0.31457 0.03802 -1.65961 11 4YY 0.00000 0.00000 0.31457 0.03802 -1.65961 12 4ZZ 0.00000 0.00000 -0.76318 0.08275 -2.12687 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06917 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06917 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 -0.52964 -0.20877 0.18553 18 2PX -0.06712 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06712 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49235 0.25513 -0.32538 21 3S 0.00000 0.00000 3.02347 5.82720 0.32587 22 3PX -0.54563 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54563 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88216 -1.19751 -0.37218 25 4XX 0.00000 0.00000 -0.66261 -1.82491 -0.02984 26 4YY 0.00000 0.00000 -0.66261 -1.82491 -0.02984 27 4ZZ 0.00000 0.00000 1.62793 -1.55567 0.23988 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09016 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09016 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43583 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 0.51304 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47851 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 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ 0.09159 -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 -0.20053 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 -0.02126 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02126 0.00000 6 7 8 9 10 6 3S 0.87628 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 -0.00452 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 0.07450 0.00000 0.00000 -0.03369 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 -0.22290 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 0.66239 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 0.43583 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 0.51304 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 0.05532 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 0.05186 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 0.04552 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 0.87628 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 0.00156 -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 0.66239 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 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00655 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 1.04437 21 3S 0.91400 22 3PX 0.54794 23 3PY 0.54794 24 3PZ 0.36245 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 0.573919 2 O 0.573919 7.600446 Mulliken charges: 1 1 C 0.174366 2 O -0.174366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174366 2 O -0.174366 Electronic spatial extent (au): = 39.4000 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= -34.3616 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= 2.232178710437D+01 E-N=-3.103261378920D+02 KE= 1.123290966585D+02 Symmetry A1 KE= 1.042144266693D+02 Symmetry A2 KE= 2.359827852842D-33 Symmetry B1 KE= 4.057334994574D+00 Symmetry B2 KE= 4.057334994574D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028255 2 O -10.304329 15.884164 3 O -1.157907 2.883884 4 O -0.570043 2.660407 5 O -0.467430 2.028667 6 O -0.467430 2.028667 7 O -0.371450 1.650504 8 V -0.021771 1.825947 9 V -0.021771 1.825947 10 V 0.262411 1.175331 11 V 0.511736 1.937608 12 V 0.511736 1.937608 13 V 0.575210 1.929637 14 V 0.749245 3.121633 15 V 0.799540 3.048898 16 V 0.916332 3.373108 17 V 0.916332 3.373108 18 V 1.371668 2.587745 19 V 1.479060 2.600445 20 V 1.479060 2.600445 21 V 1.540430 2.905072 22 V 1.540430 2.905072 23 V 1.942538 3.074634 24 V 1.942538 3.074634 25 V 2.395817 4.728438 26 V 2.599061 3.880881 27 V 2.599061 3.880881 28 V 2.949667 5.333667 29 V 3.673162 10.337740 30 V 3.900554 9.742036 Total kinetic energy from orbitals= 1.123290966585D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16974 2 C 1 S Val( 2S) 1.66517 -0.45229 3 C 1 S Ryd( 3S) 0.01976 0.77215 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86673 0.08579 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72088 12 C 1 dxz Ryd( 3d) 0.00201 2.32039 13 C 1 dyz Ryd( 3d) 0.00201 2.32039 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72088 15 C 1 dz2 Ryd( 3d) 0.00201 2.49429 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 1.76712 19 O 2 S Ryd( 4S) 0.00014 3.09000 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 -0.42222 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 1.78709 28 O 2 dyz Ryd( 3d) 0.00648 1.78709 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43758 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 6.47321 0.03324 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 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 9.13( 38.22%)d13.76( 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 -1.21549 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 -10.16991 18(v) 5. CR ( 1) O 2 1.99983 -18.99871 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 0.71294 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52718 11. RY*( 4) C 1 0.00000 0.50785 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72088 14. RY*( 7) C 1 0.00000 2.31072 15. RY*( 8) C 1 0.00000 2.31072 16. RY*( 9) C 1 0.00000 1.72088 17. RY*( 10) C 1 0.00000 0.50785 18. RY*( 1) O 2 0.00173 1.84154 19. RY*( 2) O 2 0.00004 2.00219 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 1.95338 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 2.56860 28. BD*( 1) C 1 - O 2 0.00000 0.77960 29. BD*( 2) C 1 - O 2 0.00000 0.02766 30. BD*( 3) C 1 - O 2 0.00000 0.02766 ------------------------------- 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 1|1| IMPERIAL COLLEGE-SKCH-232A-031|FOpt|RB3LYP|6-31G(d,p)|C1O1|QL2018 |07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-2.41803022 22,1.4808694511,0.|O,-1.2971400278,1.6770252389,0.||Version=EM64W-G09R evD.01|State=1-SG|HF=-113.3094531|RMSD=3.866e-009|RMSF=1.826e-005|Dipo le=0.0232226,0.004064,0.|Quadrupole=-0.9795067,0.4669055,0.5126013,-0. 2611189,0.,0.|PG=C*V [C*(C1O1)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:09:55 2019. 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: "H:\molecular modelling2\Quanwen_co_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4180302222,1.4808694511,0. O,0,-1.2971400278,1.6770252389,0. 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 -2.418030 1.480869 0.000000 2 8 0 -1.297140 1.677025 0.000000 --------------------------------------------------------------------- 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 -0.650243 2 8 0 0.000000 0.000000 0.487682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254349 56.9254349 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 22.3217871044 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: "H:\molecular modelling2\Quanwen_co_opt.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=994383. 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=0.20D-08 -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= 5.55D-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 -1.15791 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02177 -0.02177 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74925 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37167 1.47906 1.47906 1.54043 1.54043 Alpha virt. eigenvalues -- 1.94254 1.94254 2.39582 2.59906 2.59906 Alpha virt. eigenvalues -- 2.94967 3.67316 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13531 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30071 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21702 -0.11009 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22834 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03942 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.56457 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 21 3S 0.01347 -0.00427 0.35913 0.44946 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00104 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 -0.03369 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27415 0.00000 0.00000 0.07764 3 2PX 0.00000 0.00000 0.55243 0.00000 0.00000 4 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61932 0.00000 0.00000 -2.06873 7 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 8 3PY 0.12737 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92678 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 0.00000 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01099 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28352 0.00000 0.00000 -0.11460 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27740 22 3PX 0.00000 0.00000 -0.43448 0.00000 0.00000 23 3PY 0.33951 0.00000 0.00000 -0.43448 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 0.00000 0.00000 -0.01019 0.00000 0.00000 30 4YZ -0.03369 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 0.74925 0.79954 1 1 C 1S 0.00000 0.00000 0.05204 -0.04714 0.07190 2 2S 0.00000 0.00000 -1.09142 1.00009 0.34629 3 2PX 0.00000 -0.99807 0.00000 0.00000 0.00000 4 2PY -0.99807 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89298 -0.16393 6 3S 0.00000 0.00000 1.55223 -0.43489 -0.02470 7 3PX 0.00000 1.15230 0.00000 0.00000 0.00000 8 3PY 1.15230 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48006 0.12592 10 4XX 0.00000 0.00000 -0.09599 0.09157 -0.07830 11 4YY 0.00000 0.00000 -0.09599 0.09157 -0.07830 12 4ZZ 0.00000 0.00000 -0.06294 -0.07335 0.29535 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02785 0.00000 0.00000 0.00000 15 4YZ -0.02785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02252 17 2S 0.00000 0.00000 -0.13243 -0.29087 -0.42308 18 2PX 0.00000 -0.07242 0.00000 0.00000 0.00000 19 2PY -0.07242 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12352 0.22367 -0.77970 21 3S 0.00000 0.00000 -0.08494 0.07802 0.64610 22 3PX 0.00000 -0.06047 0.00000 0.00000 0.00000 23 3PY -0.06047 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33980 0.75961 1.07127 25 4XX 0.00000 0.00000 -0.02699 -0.12488 -0.14722 26 4YY 0.00000 0.00000 -0.02699 -0.12488 -0.14722 27 4ZZ 0.00000 0.00000 -0.06632 0.16295 -0.33607 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08263 0.00000 0.00000 0.00000 30 4YZ 0.08263 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37167 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11641 0.00000 0.00000 3 2PX 0.11302 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.11302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08715 0.00000 0.00000 7 3PX -0.59891 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59891 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95232 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11167 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11167 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70027 0.00000 14 4XZ -0.06036 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.06036 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 -1.80708 0.00000 0.00000 18 2PX -0.92527 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.92527 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24810 0.00000 0.00000 21 3S 0.00000 0.00000 5.71725 0.00000 0.00000 22 3PX 1.31438 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.31438 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 0.53016 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53016 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 0.02663 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54043 1.54043 1.94254 1.94254 2.39582 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11487 2 2S 0.00000 0.00000 0.00000 0.00000 0.07169 3 2PX 0.00000 -0.27687 0.00000 0.00000 0.00000 4 2PY -0.27687 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13355 6 3S 0.00000 0.00000 0.00000 0.00000 0.14983 7 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 8 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21984 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71059 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71059 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73143 0.00000 0.00000 14 4XZ 0.00000 0.62785 0.00000 0.00000 0.00000 15 4YZ 0.62785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02518 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75011 18 2PX 0.00000 -0.18013 0.00000 0.00000 0.00000 19 2PY -0.18013 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70902 21 3S 0.00000 0.00000 0.00000 0.00000 0.59052 22 3PX 0.00000 -0.05716 0.00000 0.00000 0.00000 23 3PY -0.05716 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50970 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27888 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27888 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 0.00000 -0.57753 0.00000 0.00000 0.00000 30 4YZ -0.57753 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59906 2.59906 2.94967 3.67316 3.90055 1 1 C 1S 0.00000 0.00000 -0.12032 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69704 -0.13851 3.01642 3 2PX 0.34940 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34940 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55302 0.05325 -0.38323 6 3S 0.00000 0.00000 -1.41203 -2.07157 0.46828 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 -0.78283 -1.22550 -0.15064 10 4XX 0.00000 0.00000 0.31457 0.03802 -1.65961 11 4YY 0.00000 0.00000 0.31457 0.03802 -1.65961 12 4ZZ 0.00000 0.00000 -0.76318 0.08275 -2.12687 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06917 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06917 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 -0.52964 -0.20877 0.18553 18 2PX -0.06712 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06712 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49235 0.25513 -0.32538 21 3S 0.00000 0.00000 3.02347 5.82720 0.32587 22 3PX -0.54563 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54563 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88216 -1.19751 -0.37218 25 4XX 0.00000 0.00000 -0.66261 -1.82491 -0.02984 26 4YY 0.00000 0.00000 -0.66261 -1.82491 -0.02984 27 4ZZ 0.00000 0.00000 1.62793 -1.55567 0.23988 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09016 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09016 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43583 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 0.51304 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47851 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 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ 0.09159 -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 -0.20053 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 -0.02126 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02126 0.00000 6 7 8 9 10 6 3S 0.87628 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 -0.00452 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 0.07450 0.00000 0.00000 -0.03369 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 -0.22290 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 0.66239 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 0.43583 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 0.51304 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 0.05532 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 0.05186 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 0.04552 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 0.87628 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 0.00156 -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 0.66239 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 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00655 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 1.04437 21 3S 0.91400 22 3PX 0.54794 23 3PY 0.54794 24 3PZ 0.36245 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 0.573919 2 O 0.573919 7.600447 Mulliken charges: 1 1 C 0.174366 2 O -0.174366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174366 2 O -0.174366 APT charges: 1 1 C 0.223139 2 O -0.223139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223139 2 O -0.223139 Electronic spatial extent (au): = 39.4000 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= -34.3616 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= 2.232178710437D+01 E-N=-3.103261384459D+02 KE= 1.123290969121D+02 Symmetry A1 KE= 1.042144267204D+02 Symmetry A2 KE= 5.096371876732D-33 Symmetry B1 KE= 4.057335095836D+00 Symmetry B2 KE= 4.057335095836D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028255 2 O -10.304329 15.884164 3 O -1.157907 2.883884 4 O -0.570043 2.660407 5 O -0.467430 2.028668 6 O -0.467430 2.028668 7 O -0.371450 1.650504 8 V -0.021771 1.825947 9 V -0.021771 1.825947 10 V 0.262411 1.175331 11 V 0.511736 1.937608 12 V 0.511736 1.937608 13 V 0.575210 1.929637 14 V 0.749245 3.121633 15 V 0.799540 3.048898 16 V 0.916332 3.373108 17 V 0.916332 3.373108 18 V 1.371668 2.587745 19 V 1.479060 2.600445 20 V 1.479060 2.600445 21 V 1.540430 2.905072 22 V 1.540430 2.905072 23 V 1.942538 3.074634 24 V 1.942538 3.074634 25 V 2.395817 4.728438 26 V 2.599061 3.880881 27 V 2.599061 3.880881 28 V 2.949667 5.333667 29 V 3.673162 10.337740 30 V 3.900554 9.742036 Total kinetic energy from orbitals= 1.123290969121D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.606 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.209 ******************************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: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16974 2 C 1 S Val( 2S) 1.66517 -0.45229 3 C 1 S Ryd( 3S) 0.01976 0.77215 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86673 0.08579 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72088 12 C 1 dxz Ryd( 3d) 0.00201 2.32039 13 C 1 dyz Ryd( 3d) 0.00201 2.32039 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72088 15 C 1 dz2 Ryd( 3d) 0.00201 2.49429 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 1.76712 19 O 2 S Ryd( 4S) 0.00014 3.09000 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 -0.42222 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 1.78709 28 O 2 dyz Ryd( 3d) 0.00648 1.78709 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43758 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 6.47321 0.03324 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 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 9.13( 38.22%)d13.76( 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 -1.21549 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 -10.16991 18(v) 5. CR ( 1) O 2 1.99983 -18.99871 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 0.71294 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52718 11. RY*( 4) C 1 0.00000 0.50785 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72088 14. RY*( 7) C 1 0.00000 2.31072 15. RY*( 8) C 1 0.00000 2.31072 16. RY*( 9) C 1 0.00000 1.72088 17. RY*( 10) C 1 0.00000 0.50785 18. RY*( 1) O 2 0.00173 1.84154 19. RY*( 2) O 2 0.00004 2.00219 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 1.95338 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 2.56860 28. BD*( 1) C 1 - O 2 0.00000 0.77960 29. BD*( 2) C 1 - O 2 0.00000 0.02766 30. BD*( 3) C 1 - O 2 0.00000 0.02766 ------------------------------- 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 --- -7.7808 -7.7808 -0.0004 -0.0004 0.0014 2209.1389 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747416 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 -- 2209.1389 Red. masses -- 13.4388 Frc consts -- 38.6416 IR Inten -- 67.9587 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 31.70360 31.70360 X 0.00000 -0.10674 0.99429 Y 0.00000 0.99429 0.10674 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.73199 Rotational constant (GHZ): 56.925435 Zero-point vibrational energy 13213.6 (Joules/Mol) 3.15812 (Kcal/Mol) Vibrational temperatures: 3178.45 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008338 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304420 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301115 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 0.307697D+07 6.488123 14.939456 Total V=0 0.635390D+09 8.803040 20.269749 Vib (Bot) 0.484276D-02 -2.314907 -5.330270 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 0.109133D+03 2.037956 4.692568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031188 -0.000005458 0.000000000 2 8 0.000031188 0.000005458 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031188 RMS 0.000018280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031662 RMS 0.000031662 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 1.26626 ITU= 0 Eigenvalues --- 1.26626 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.41D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15037 0.00003 0.00000 0.00003 0.00003 2.15039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.958502D-10 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-SKCH-232A-031|Freq|RB3LYP|6-31G(d,p)|C1O1|QL2018 |07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|C,-2.4180302222,1.480869451 1,0.|O,-1.2971400278,1.6770252389,0.||Version=EM64W-G09RevD.01|State=1 -SG|HF=-113.3094531|RMSD=2.022e-009|RMSF=1.828e-005|ZeroPoint=0.005032 8|Thermal=0.0073935|Dipole=0.0232224,0.0040639,0.|DipoleDeriv=0.670466 7,0.1192495,0.,0.1192495,0.0099098,0.,0.,0.,-0.0109589,-0.6704667,-0.1 192495,0.,-0.1192495,-0.0099098,0.,0.,0.,0.0109589|Polar=12.4690362,0. 7854611,8.1181426,0.,0.,7.9806869|PG=C*V [C*(C1O1)]|NImag=0||1.2286287 5,0.21501278,0.03761153,0.,0.,-0.00001571,-1.22862875,-0.21501278,0.,1 .22862875,-0.21501278,-0.03761153,0.,0.21501278,0.03761153,0.,0.,0.000 01571,0.,0.,-0.00001571||0.00003119,0.00000546,0.,-0.00003119,-0.00000 546,0.|||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:10:22 2019.