Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3740. 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. 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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 14-Mar-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOpt imisePop.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; ---------------- RumansCONotYours ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -2.26455 O 0. 0. 1.69842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.963 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.264554 2 8 0 0.000000 0.000000 1.698415 --------------------------------------------------------------------- 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 -2.264554 2 8 0 0.000000 0.000000 1.698415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.6934450 4.6934450 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 6.4094631012 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= 9.51D-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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (PI) (PI) (DLTA) (PI) (PI) (DLTA) (DLTA) (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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.746948699 A.U. after 25 cycles NFock= 25 Conv=0.41D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.20602 -10.39494 -0.86294 -0.59041 -0.28012 Alpha occ. eigenvalues -- -0.28012 -0.24917 Alpha virt. eigenvalues -- -0.20621 -0.18662 -0.18662 0.48901 0.48901 Alpha virt. eigenvalues -- 0.49281 0.53733 0.76905 0.89876 0.90671 Alpha virt. eigenvalues -- 0.90671 1.60468 1.60468 1.62156 1.62156 Alpha virt. eigenvalues -- 1.64167 1.79808 1.80249 1.80249 1.84309 Alpha virt. eigenvalues -- 1.84309 3.22652 3.70963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20602 -10.39494 -0.86294 -0.59041 -0.28012 1 1 C 1S 0.00000 0.99295 -0.00056 -0.23628 0.00000 2 2S 0.00000 0.04552 0.00033 0.52435 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00320 5 2PZ 0.00003 0.00001 0.00035 -0.00146 0.00000 6 3S -0.00004 -0.00485 0.00284 0.58523 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00514 9 3PZ -0.00006 -0.00001 0.00290 -0.00242 0.00000 10 4XX 0.00001 -0.00958 -0.00033 -0.01195 0.00000 11 4YY 0.00001 -0.00958 -0.00033 -0.01195 0.00000 12 4ZZ 0.00001 -0.00943 -0.00021 -0.02311 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 0.00004 16 2 O 1S 0.99318 -0.00001 -0.23515 0.00070 0.00000 17 2S 0.02616 -0.00002 0.54197 -0.00313 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.67667 20 2PZ -0.00001 0.00001 -0.00027 -0.00275 0.00000 21 3S 0.00725 0.00009 0.55228 0.00093 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.47133 24 3PZ 0.00000 -0.00005 -0.00035 -0.00404 0.00000 25 4XX -0.00699 -0.00003 -0.00767 -0.00080 0.00000 26 4YY -0.00699 -0.00003 -0.00767 -0.00080 0.00000 27 4ZZ -0.00711 -0.00002 0.00912 -0.00043 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 -0.00017 6 7 8 9 10 O O V V V Eigenvalues -- -0.28012 -0.24917 -0.20621 -0.18662 -0.18662 1 1 C 1S 0.00000 -0.00019 -0.00228 0.00000 0.00000 2 2S 0.00000 -0.00019 0.01356 0.00000 0.00000 3 2PX 0.00320 0.00000 0.00000 0.62729 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.62729 5 2PZ 0.00000 0.62339 0.20798 0.00000 0.00000 6 3S 0.00000 0.00166 -0.00678 0.00000 0.00000 7 3PX 0.00514 0.00000 0.00000 0.49945 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.49945 9 3PZ 0.00000 0.44995 0.12642 0.00000 0.00000 10 4XX 0.00000 -0.00031 0.00182 0.00000 0.00000 11 4YY 0.00000 -0.00031 0.00182 0.00000 0.00000 12 4ZZ 0.00000 -0.00042 0.00056 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00004 0.00000 0.00000 -0.00032 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00032 16 2 O 1S 0.00000 0.00102 0.00018 0.00000 0.00000 17 2S 0.00000 -0.00939 -0.00187 0.00000 0.00000 18 2PX 0.67667 0.00000 0.00000 -0.00616 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00616 20 2PZ 0.00000 -0.18636 0.62811 0.00000 0.00000 21 3S 0.00000 0.00930 0.00203 0.00000 0.00000 22 3PX 0.47133 0.00000 0.00000 -0.00294 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00294 24 3PZ 0.00000 -0.14922 0.47186 0.00000 0.00000 25 4XX 0.00000 -0.00349 -0.00071 0.00000 0.00000 26 4YY 0.00000 -0.00349 -0.00071 0.00000 0.00000 27 4ZZ 0.00000 -0.00174 -0.00045 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00017 0.00000 0.00000 -0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 11 12 13 14 15 V V V V V Eigenvalues -- 0.48901 0.48901 0.49281 0.53733 0.76905 1 1 C 1S 0.00000 0.00000 0.00022 0.05034 -0.00290 2 2S 0.00000 0.00000 -0.00593 -1.45349 0.09122 3 2PX -1.04260 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.04260 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.01411 0.01747 0.09877 6 3S 0.00000 0.00000 0.00681 1.65481 -0.09994 7 3PX 1.10949 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.10949 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.10901 -0.01953 -0.12443 10 4XX 0.00000 0.00000 -0.00050 -0.10901 0.00266 11 4YY 0.00000 0.00000 -0.00050 -0.10901 0.00266 12 4ZZ 0.00000 0.00000 -0.00048 -0.10150 0.00354 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00010 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00010 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.00136 -0.00114 -0.01408 17 2S 0.00000 0.00000 -0.11872 -0.06930 -1.31921 18 2PX -0.01047 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.01047 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.09512 0.05412 -0.04240 21 3S 0.00000 0.00000 0.20591 0.12246 2.23930 22 3PX 0.00829 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00829 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.06900 -0.04289 0.04262 25 4XX 0.00000 0.00000 -0.04790 -0.02773 -0.43152 26 4YY 0.00000 0.00000 -0.04790 -0.02773 -0.43152 27 4ZZ 0.00000 0.00000 -0.03997 -0.02453 -0.43370 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00084 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00084 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.89876 0.90671 0.90671 1.60468 1.60468 1 1 C 1S 0.00323 0.00000 0.00000 0.00000 0.00000 2 2S -0.10178 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.01136 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.01136 0.00000 0.00000 5 2PZ -0.10554 0.00000 0.00000 0.00000 0.00000 6 3S 0.10823 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.01468 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.01468 0.00000 0.00000 9 3PZ 0.13894 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00000 0.00000 0.86603 0.00000 11 4YY 0.00003 0.00000 0.00000 -0.86603 0.00000 12 4ZZ -0.00285 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00022 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00022 0.00000 0.00000 16 2 O 1S 0.00019 0.00000 0.00000 0.00000 0.00000 17 2S 0.04486 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.93703 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.93703 0.00000 0.00000 20 2PZ -0.94526 0.00000 0.00000 0.00000 0.00000 21 3S -0.07339 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 1.05539 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 1.05539 0.00000 0.00000 24 3PZ 1.04169 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01222 0.00000 0.00000 0.00001 0.00000 26 4YY 0.01222 0.00000 0.00000 -0.00001 0.00000 27 4ZZ 0.01415 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 29 4XZ 0.00000 -0.00012 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.62156 1.62156 1.64167 1.79808 1.80249 1 1 C 1S 0.00000 0.00000 -0.00539 -0.00043 0.00000 2 2S 0.00000 0.00000 0.03547 0.00802 0.00000 3 2PX 0.00009 0.00000 0.00000 0.00000 -0.00115 4 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00013 0.00772 0.00000 6 3S 0.00000 0.00000 0.00178 -0.00566 0.00000 7 3PX 0.00028 0.00000 0.00000 0.00000 0.00172 8 3PY 0.00000 0.00028 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00055 -0.01186 0.00000 10 4XX 0.00000 0.00000 -0.51276 -0.00088 0.00000 11 4YY 0.00000 0.00000 -0.51276 -0.00088 0.00000 12 4ZZ 0.00000 0.00000 0.98713 -0.00224 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.00000 0.00000 0.00000 0.00000 0.00030 15 4YZ 0.00000 1.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.00015 0.00869 0.00000 17 2S 0.00000 0.00000 0.00170 -0.01759 0.00000 18 2PX 0.00020 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.00185 0.00074 0.00000 21 3S 0.00000 0.00000 -0.00147 -0.03656 0.00000 22 3PX -0.00029 0.00000 0.00000 0.00000 0.00021 23 3PY 0.00000 -0.00029 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00309 -0.00093 0.00000 25 4XX 0.00000 0.00000 -0.00062 -0.48069 0.00000 26 4YY 0.00000 0.00000 -0.00062 -0.48069 0.00000 27 4ZZ 0.00000 0.00000 0.00073 1.01904 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00030 0.00000 0.00000 0.00000 1.00000 30 4YZ 0.00000 -0.00030 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.80249 1.84309 1.84309 3.22652 3.70963 1 1 C 1S 0.00000 0.00000 0.00000 -0.01026 -0.43276 2 2S 0.00000 0.00000 0.00000 0.09075 3.22821 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00115 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.01669 -0.00123 6 3S 0.00000 0.00000 0.00000 -0.00096 0.71868 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00172 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.02711 0.00186 10 4XX 0.00000 -0.00001 0.00000 -0.04025 -1.73595 11 4YY 0.00000 0.00001 0.00000 -0.04025 -1.73595 12 4ZZ 0.00000 0.00000 0.00000 -0.04155 -1.74730 13 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00030 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 -0.40011 0.01117 17 2S 0.00000 0.00000 0.00000 0.68070 -0.01115 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 0.00091 -0.00662 21 3S 0.00000 0.00000 0.00000 2.17726 -0.07292 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00153 0.01162 25 4XX 0.00000 0.86603 0.00000 -1.31424 0.03885 26 4YY 0.00000 -0.86603 0.00000 -1.31424 0.03885 27 4ZZ 0.00000 0.00000 0.00000 -1.29170 0.03592 28 4XY 0.00000 0.00000 1.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 1.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.08355 2 2S -0.15738 0.55402 3 2PX 0.00000 0.00000 0.00002 4 2PY 0.00000 0.00000 0.00000 0.00002 5 2PZ 0.00047 -0.00176 0.00000 0.00000 0.77723 6 3S -0.28620 0.61329 0.00000 0.00000 0.00036 7 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 9 3PZ 0.00095 -0.00271 0.00000 0.00000 0.56100 10 4XX -0.01337 -0.01340 0.00000 0.00000 -0.00035 11 4YY -0.01337 -0.01340 0.00000 0.00000 -0.00035 12 4ZZ -0.00780 -0.02510 0.00000 0.00000 -0.00045 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 -0.00007 0.00058 0.00000 0.00000 0.00118 17 2S 0.00084 -0.00292 0.00000 0.00000 -0.01132 18 2PX 0.00000 0.00000 0.00433 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00433 0.00000 20 2PZ 0.00140 -0.00282 0.00000 0.00000 -0.23234 21 3S -0.00089 0.00134 0.00000 0.00000 0.01197 22 3PX 0.00000 0.00000 0.00301 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00301 0.00000 24 3PZ 0.00187 -0.00419 0.00000 0.00000 -0.18603 25 4XX 0.00033 -0.00084 0.00000 0.00000 -0.00435 26 4YY 0.00033 -0.00084 0.00000 0.00000 -0.00435 27 4ZZ 0.00015 -0.00045 0.00000 0.00000 -0.00216 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 6 7 8 9 10 6 3S 0.68506 7 3PX 0.00000 0.00005 8 3PY 0.00000 0.00000 0.00005 9 3PZ -0.00133 0.00000 0.00000 0.40494 10 4XX -0.01390 0.00000 0.00000 -0.00022 0.00047 11 4YY -0.01390 0.00000 0.00000 -0.00022 0.00047 12 4ZZ -0.02696 0.00000 0.00000 -0.00026 0.00073 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 -0.00060 0.00000 0.00000 -0.00056 0.00017 17 2S -0.00061 0.00000 0.00000 -0.00529 -0.00028 18 2PX 0.00000 0.00695 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00695 0.00000 0.00000 20 2PZ -0.00384 0.00000 0.00000 -0.16769 0.00018 21 3S 0.00426 0.00000 0.00000 0.01156 -0.00040 22 3PX 0.00000 0.00484 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00484 0.00000 0.00000 24 3PZ -0.00523 0.00000 0.00000 -0.13426 0.00019 25 4XX -0.00099 0.00000 0.00000 -0.00318 0.00003 26 4YY -0.00099 0.00000 0.00000 -0.00318 0.00003 27 4ZZ -0.00046 0.00000 0.00000 -0.00151 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 11 12 13 14 15 11 4YY 0.00047 12 4ZZ 0.00073 0.00125 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00017 0.00009 0.00000 0.00000 0.00000 17 2S -0.00028 -0.00007 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00005 20 2PZ 0.00018 0.00028 0.00000 0.00000 0.00000 21 3S -0.00040 -0.00028 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 24 3PZ 0.00019 0.00031 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00004 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00004 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 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 16 17 18 19 20 16 2 O 1S 2.08339 17 2S -0.20296 0.58903 18 2PX 0.00000 0.00000 0.91576 19 2PY 0.00000 0.00000 0.00000 0.91576 20 2PZ -0.00028 0.00322 0.00000 0.00000 0.06948 21 3S -0.24531 0.59884 0.00000 0.00000 -0.00377 22 3PX 0.00000 0.00000 0.63786 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63786 0.00000 24 3PZ -0.00014 0.00245 0.00000 0.00000 0.05564 25 4XX -0.01029 -0.00861 0.00000 0.00000 0.00131 26 4YY -0.01029 -0.00861 0.00000 0.00000 0.00131 27 4ZZ -0.01841 0.00955 0.00000 0.00000 0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00023 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00000 21 22 23 24 25 21 3S 0.61031 22 3PX 0.00000 0.44430 23 3PY 0.00000 0.00000 0.44430 24 3PZ -0.00317 0.00000 0.00000 0.04456 25 4XX -0.00864 0.00000 0.00000 0.00105 0.00024 26 4YY -0.00864 0.00000 0.00000 0.00105 0.00024 27 4ZZ 0.00994 0.00000 0.00000 0.00052 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00024 27 4ZZ -0.00003 0.00027 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.08355 2 2S -0.03448 0.55402 3 2PX 0.00000 0.00000 0.00002 4 2PY 0.00000 0.00000 0.00000 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.77723 6 3S -0.05273 0.49816 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.31963 10 4XX -0.00106 -0.00952 0.00000 0.00000 0.00000 11 4YY -0.00106 -0.00952 0.00000 0.00000 0.00000 12 4ZZ -0.00062 -0.01783 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 6 7 8 9 10 6 3S 0.68506 7 3PX 0.00000 0.00005 8 3PY 0.00000 0.00000 0.00005 9 3PZ 0.00000 0.00000 0.00000 0.40494 10 4XX -0.00875 0.00000 0.00000 0.00000 0.00047 11 4YY -0.00875 0.00000 0.00000 0.00000 0.00016 12 4ZZ -0.01699 0.00000 0.00000 0.00000 0.00024 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00024 0.00000 21 3S 0.00001 0.00000 0.00000 0.00012 0.00000 22 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 24 3PZ 0.00004 0.00000 0.00000 0.00395 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 11 12 13 14 15 11 4YY 0.00047 12 4ZZ 0.00024 0.00125 13 4XY 0.00000 0.00000 0.00000 14 4XZ 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 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 16 17 18 19 20 16 2 O 1S 2.08339 17 2S -0.04743 0.58903 18 2PX 0.00000 0.00000 0.91576 19 2PY 0.00000 0.00000 0.00000 0.91576 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06948 21 3S -0.04104 0.45730 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31990 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31990 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.02790 25 4XX -0.00035 -0.00471 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00471 0.00000 0.00000 0.00000 27 4ZZ -0.00062 0.00522 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 0.61031 22 3PX 0.00000 0.44430 23 3PY 0.00000 0.00000 0.44430 24 3PZ 0.00000 0.00000 0.00000 0.04456 25 4XX -0.00604 0.00000 0.00000 0.00000 0.00024 26 4YY -0.00604 0.00000 0.00000 0.00000 0.00008 27 4ZZ 0.00695 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 0.00024 27 4ZZ -0.00001 0.00027 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99360 2 2S 0.98084 3 2PX 0.00004 4 2PY 0.00004 5 2PZ 1.09696 6 3S 1.09604 7 3PX 0.00009 8 3PY 0.00009 9 3PZ 0.72887 10 4XX -0.01846 11 4YY -0.01846 12 4ZZ -0.03369 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 O 1S 1.99362 17 2S 0.99470 18 2PX 1.23566 19 2PY 1.23566 20 2PZ 0.09762 21 3S 1.02158 22 3PX 0.76421 23 3PY 0.76421 24 3PZ 0.07655 25 4XX -0.01078 26 4YY -0.01078 27 4ZZ 0.01180 28 4XY 0.00000 29 4XZ 0.00000 30 4YZ 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.821469 0.004472 2 O 0.004472 8.169588 Mulliken charges: 1 1 C 0.174059 2 O -0.174059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174059 2 O -0.174059 Electronic spatial extent (au): = 214.9411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3026 Tot= 3.3026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3143 YY= -10.3143 ZZ= -9.8406 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1579 YY= -0.1579 ZZ= 0.3158 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.0753 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0097 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0097 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0898 YYYY= -8.0898 ZZZZ= -305.8066 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6966 XXZZ= -42.9526 YYZZ= -42.9526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.409463101206D+00 E-N=-2.784634894470D+02 KE= 1.118142181827D+02 Symmetry A1 KE= 1.020305786665D+02 Symmetry A2 KE= 5.503362530810D-51 Symmetry B1 KE= 4.891819758136D+00 Symmetry B2 KE= 4.891819758136D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.206019 29.047411 2 O -10.394938 15.896824 3 O -0.862939 3.064998 4 O -0.590408 1.671882 5 O -0.280122 2.445910 6 O -0.280122 2.445910 7 O -0.249168 1.334173 8 V -0.206213 2.275379 9 V -0.186620 1.198581 10 V -0.186620 1.198581 11 V 0.489014 2.016054 12 V 0.489014 2.016054 13 V 0.492813 1.958505 14 V 0.537325 1.751882 15 V 0.769047 1.877915 16 V 0.898759 3.488918 17 V 0.906707 3.403031 18 V 0.906707 3.403031 19 V 1.604677 2.800000 20 V 1.604680 2.800000 21 V 1.621564 2.800000 22 V 1.621564 2.800000 23 V 1.641670 2.800841 24 V 1.798083 2.802979 25 V 1.802488 2.800003 26 V 1.802488 2.800003 27 V 1.843090 2.800000 28 V 1.843094 2.800000 29 V 3.226525 8.952401 30 V 3.709635 9.466257 Total kinetic energy from orbitals= 1.118142181827D+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: RumansCONotYours 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) 2.00000 -10.39472 2 C 1 S Val( 2S) 1.99977 -0.59048 3 C 1 S Ryd( 3S) 0.00000 0.65627 4 C 1 S Ryd( 4S) 0.00000 3.59210 5 C 1 px Val( 2p) 0.00011 -0.18621 6 C 1 px Ryd( 3p) 0.00000 0.48865 7 C 1 py Val( 2p) 0.00011 -0.18621 8 C 1 py Ryd( 3p) 0.00000 0.48865 9 C 1 pz Val( 2p) 1.82461 -0.24534 10 C 1 pz Ryd( 3p) 0.00001 0.49969 11 C 1 dxy Ryd( 3d) 0.00000 1.60468 12 C 1 dxz Ryd( 3d) 0.00000 1.62156 13 C 1 dyz Ryd( 3d) 0.00000 1.62156 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.60468 15 C 1 dz2 Ryd( 3d) 0.00011 1.64163 16 O 2 S Cor( 1S) 2.00000 -19.20504 17 O 2 S Val( 2S) 1.99974 -0.86357 18 O 2 S Ryd( 3S) 0.00005 0.79437 19 O 2 S Ryd( 4S) 0.00000 3.19730 20 O 2 px Val( 2p) 1.99988 -0.28011 21 O 2 px Ryd( 3p) 0.00001 0.90666 22 O 2 py Val( 2p) 1.99988 -0.28011 23 O 2 py Ryd( 3p) 0.00001 0.90666 24 O 2 pz Val( 2p) 0.17521 -0.20937 25 O 2 pz Ryd( 3p) 0.00024 0.89335 26 O 2 dxy Ryd( 3d) 0.00000 1.84309 27 O 2 dxz Ryd( 3d) 0.00000 1.80249 28 O 2 dyz Ryd( 3d) 0.00000 1.80249 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.84309 30 O 2 dz2 Ryd( 3d) 0.00025 1.79799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.17527 2.00000 3.82460 0.00013 5.82473 O 2 -0.17527 2.00000 6.17471 0.00055 8.17527 ======================================================================= * Total * 0.00000 4.00000 9.99932 0.00068 14.00000 Natural Population -------------------------------------------------------- Core 4.00000 (100.0000% of 4) Valence 9.99932 ( 99.9932% of 10) Natural Minimal Basis 13.99932 ( 99.9951% of 14) Natural Rydberg Basis 0.00068 ( 0.0049% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 2.00)2p( 1.82) O 2 [core]2S( 2.00)2p( 4.17) 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 13.99976 0.00024 2 1 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 9.99976 ( 99.998% of 10) ================== ============================ Total Lewis 13.99976 ( 99.998% of 14) ----------------------------------------------------- Valence non-Lewis 0.00023 ( 0.002% of 14) Rydberg non-Lewis 0.00001 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00024 ( 0.002% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 91.22%) 0.9551* C 1 s( 0.06%)p99.99( 99.94%)d 0.00( 0.00%) 0.0000 0.0255 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 ( 8.78%) 0.2962* O 2 s( 0.03%)p99.99( 99.97%)d 0.06( 0.00%) 0.0000 0.0005 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 -0.0366 0.0000 0.0000 0.0000 0.0000 0.0041 2. (2.00000) 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 3. (2.00000) CR ( 1) O 2 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 4. (2.00000) LP ( 1) C 1 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 0.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0074 5. (0.00012) LP*( 2) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9802 0.1981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 6. (0.00012) LP*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9802 0.1981 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 7. (1.99999) LP ( 1) O 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0112 8. (1.99988) LP ( 2) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 9. (1.99988) LP ( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 10. (0.00000) RY*( 1) C 1 s(100.00%)p 0.00( 0.00%) 11. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) C 1 s(100.00%) 13. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) C 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 20. (0.00000) RY*( 1) O 2 s( 99.97%)p 0.00( 0.03%) 21. (0.00000) RY*( 2) O 2 s(100.00%) 22. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 8) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) O 2 s( 0.01%)p 0.13( 0.00%)d99.99( 99.99%) 30. (0.00000) BD*( 1) C 1 - O 2 ( 8.78%) 0.2962* C 1 s( 0.06%)p99.99( 99.94%)d 0.00( 0.00%) ( 91.22%) -0.9551* O 2 s( 0.03%)p99.99( 99.97%)d 0.06( 0.00%) 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 ======================================================================================== 8. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- 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 None above threshold 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 -0.24936 2. CR ( 1) C 1 2.00000 -10.39472 3. CR ( 1) O 2 2.00000 -19.20504 4. LP ( 1) C 1 2.00000 -0.59044 5. LP*( 2) C 1 0.00012 -0.16619 6. LP*( 3) C 1 0.00012 -0.16619 7. LP ( 1) O 2 1.99999 -0.86391 8. LP ( 2) O 2 1.99988 -0.28012 9. LP ( 3) O 2 1.99988 -0.28012 10. RY*( 1) C 1 0.00000 0.65626 11. RY*( 2) C 1 0.00000 0.46868 12. RY*( 3) C 1 0.00000 3.59210 13. RY*( 4) C 1 0.00000 0.46868 14. RY*( 5) C 1 0.00000 0.49969 15. RY*( 6) C 1 0.00000 1.60468 16. RY*( 7) C 1 0.00000 1.62151 17. RY*( 8) C 1 0.00000 1.62151 18. RY*( 9) C 1 0.00000 1.60468 19. RY*( 10) C 1 0.00000 1.64176 20. RY*( 1) O 2 0.00000 0.79409 21. RY*( 2) O 2 0.00000 3.19730 22. RY*( 3) O 2 0.00000 0.90666 23. RY*( 4) O 2 0.00000 0.90666 24. RY*( 5) O 2 0.00000 0.89354 25. RY*( 6) O 2 0.00000 1.84309 26. RY*( 7) O 2 0.00000 1.80249 27. RY*( 8) O 2 0.00000 1.80249 28. RY*( 9) O 2 0.00000 1.84309 29. RY*( 10) O 2 0.00000 1.79829 30. BD*( 1) C 1 - O 2 0.00000 -0.20540 ------------------------------- Total Lewis 13.99976 ( 99.9983%) Valence non-Lewis 0.00023 ( 0.0017%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.005907553 2 8 0.000000000 0.000000000 -0.005907553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005907553 RMS 0.003410727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005907553 RMS 0.005907553 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 0.00660 ITU= 0 Eigenvalues --- 0.00660 RFO step: Lambda=-3.46612365D-03 EMin= 6.60252441D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48893 -0.00591 0.00000 -0.30000 -0.30000 7.18893 Item Value Threshold Converged? Maximum Force 0.005908 0.000450 NO RMS Force 0.005908 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.475152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.185177 2 8 0 0.000000 0.000000 1.619039 --------------------------------------------------------------------- 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 -2.173838 2 8 0 0.000000 0.000000 1.630378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.0933414 5.0933414 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 6.6769354213 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= 9.51D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (DLTA) (DLTA) (SG) (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) = -112.748948094 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.007472525 2 8 0.000000000 0.000000000 -0.007472525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007472525 RMS 0.004314265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007472525 RMS 0.007472525 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= -2.00D-03 DEPred=-1.48D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.36D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.00522 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00522 RFO step: Lambda=-1.05229454D-02 EMin=-5.21657587D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18893 -0.00747 0.00000 -0.50454 -0.50454 6.68439 Item Value Threshold Converged? Maximum Force 0.007473 0.000450 NO RMS Force 0.007473 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-4.434134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.051682 2 8 0 0.000000 0.000000 1.485544 --------------------------------------------------------------------- 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 -2.021272 2 8 0 0.000000 0.000000 1.515954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.8912504 5.8912504 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 7.1809106777 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= 9.51D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (DLTA) (DLTA) (SG) (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) = -112.753558442 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.011048220 2 8 0.000000000 0.000000000 -0.011048220 ------------------------------------------------------------------- Cartesian Forces: Max 0.011048220 RMS 0.006378693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011048220 RMS 0.011048220 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.61D-03 DEPred=-4.43D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.04D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.00709 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.00709 RFO step: Lambda=-1.51461128D-02 EMin=-7.08706979D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.68439 -0.01105 0.00000 -0.84853 -0.84853 5.83586 Item Value Threshold Converged? Maximum Force 0.011048 0.000450 NO RMS Force 0.011048 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-1.192607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.827172 2 8 0 0.000000 0.000000 1.261033 --------------------------------------------------------------------- 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 -1.764688 2 8 0 0.000000 0.000000 1.323516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.7289600 7.7289600 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 8.2250076766 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= 9.49D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (DLTA) (DLTA) (SG) (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) = -112.767622814 A.U. after 18 cycles NFock= 18 Conv=0.11D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.025430961 2 8 0.000000000 0.000000000 -0.025430961 ------------------------------------------------------------------- Cartesian Forces: Max 0.025430961 RMS 0.014682572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025430961 RMS 0.025430961 Search for a local minimum. Step number 4 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 3 4 DE= -1.41D-02 DEPred=-1.19D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 1.18D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 -0.01695 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01695 RFO step: Lambda=-3.52811045D-02 EMin=-1.69502222D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.83586 -0.02543 0.00000 -1.00000 -1.00000 4.83586 Item Value Threshold Converged? Maximum Force 0.025431 0.000450 NO RMS Force 0.025431 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-3.390607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.562583 2 8 0 0.000000 0.000000 0.996444 --------------------------------------------------------------------- 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 -1.462301 2 8 0 0.000000 0.000000 1.096726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.2559803 11.2559803 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 9.9258439893 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= 9.43D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RB3LYP) = -112.821586558 A.U. after 20 cycles NFock= 20 Conv=0.10D-08 -V/T= 2.0118 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.087032418 2 8 0.000000000 0.000000000 -0.087032418 ------------------------------------------------------------------- Cartesian Forces: Max 0.087032418 RMS 0.050248190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.087032418 RMS 0.087032418 Search for a local minimum. Step number 5 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 4 5 DE= -5.40D-02 DEPred=-3.39D-02 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 1.59D+00 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 -0.06160 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.06160 RFO step: Lambda=-1.23122593D-01 EMin=-6.16014573D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83586 -0.08703 0.00000 -1.00000 -1.00000 3.83586 Item Value Threshold Converged? Maximum Force 0.087032 0.000450 NO RMS Force 0.087032 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-1.178331D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.297994 2 8 0 0.000000 0.000000 0.731856 --------------------------------------------------------------------- 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 -1.159914 2 8 0 0.000000 0.000000 0.869936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.8897894 17.8897894 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 12.5134884501 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= 7.85D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (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) = -112.946461790 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.169420004 2 8 0.000000000 0.000000000 -0.169420004 ------------------------------------------------------------------- Cartesian Forces: Max 0.169420004 RMS 0.097814685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.169420004 RMS 0.169420004 Search for a local minimum. Step number 6 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 5 6 DE= -1.25D-01 DEPred=-1.18D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 4.0363D+00 3.0000D+00 Trust test= 1.06D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R1 -0.08239 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.08239 RFO step: Lambda=-2.15549941D-01 EMin=-8.23875859D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83586 -0.16942 0.00000 -1.00000 -1.00000 2.83586 Item Value Threshold Converged? Maximum Force 0.169420 0.000450 NO RMS Force 0.169420 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-2.106138D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.033406 2 8 0 0.000000 0.000000 0.467267 --------------------------------------------------------------------- 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 -0.857527 2 8 0 0.000000 0.000000 0.643146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.7311365 32.7311365 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 16.9260775255 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= 3.53D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (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) = -113.170119496 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0149 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.269206126 2 8 0.000000000 0.000000000 -0.269206126 ------------------------------------------------------------------- Cartesian Forces: Max 0.269206126 RMS 0.155426229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.269206126 RMS 0.269206126 Search for a local minimum. Step number 7 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 6 7 DE= -2.24D-01 DEPred=-2.11D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.0454D+00 3.0000D+00 Trust test= 1.06D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R1 -0.09979 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.09979 RFO step: Lambda=-3.23683594D-01 EMin=-9.97861220D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83586 -0.26921 0.00000 -1.00000 -1.00000 1.83586 Item Value Threshold Converged? Maximum Force 0.269206 0.000450 NO RMS Force 0.269206 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-3.190992D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.768817 2 8 0 0.000000 0.000000 0.202679 --------------------------------------------------------------------- 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 -0.555140 2 8 0 0.000000 0.000000 0.416355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 78.1000666 78.1000666 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 26.1457729351 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= 1.04D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (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) = -113.215028517 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.730578731 2 8 0.000000000 0.000000000 0.730578731 ------------------------------------------------------------------- Cartesian Forces: Max 0.730578731 RMS 0.421799827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.730578731 RMS 0.730578731 Search for a local minimum. Step number 8 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 7 8 DE= -4.49D-02 DEPred=-3.19D-01 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R1 0.99978 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.99978 RFO step: Lambda= 0.00000000D+00 EMin= 9.99784857D-01 Quartic linear search produced a step of -0.31695. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.11694976 Iteration 2 RMS(Cart)= 0.08269597 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83586 0.73058 0.31695 0.00000 0.31695 2.15281 Item Value Threshold Converged? Maximum Force 0.730579 0.000450 NO RMS Force 0.730579 0.000300 NO Maximum Displacement 0.158475 0.001800 NO RMS Displacement 0.224117 0.001200 NO Predicted change in Energy=-1.813390D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.852678 2 8 0 0.000000 0.000000 0.286540 --------------------------------------------------------------------- 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 -0.650982 2 8 0 0.000000 0.000000 0.488236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.7961989 56.7961989 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 22.2964344726 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) = -113.309449442 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.000000000 0.000000000 0.003050549 2 8 0.000000000 0.000000000 -0.003050549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050549 RMS 0.001761235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003050549 RMS 0.003050549 Search for a local minimum. Step number 9 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 8 9 DE= -9.44D-02 DEPred=-1.81D-01 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D+00 9.5085D-01 Trust test= 5.21D-01 RLast= 3.17D-01 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R1 2.31465 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 2.31465 RFO step: Lambda= 0.00000000D+00 EMin= 2.31465476D+00 Quartic linear search produced a step of -0.00809. Iteration 1 RMS(Cart)= 0.00181267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15281 -0.00305 -0.00256 0.00000 -0.00256 2.15025 Item Value Threshold Converged? Maximum Force 0.003051 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-2.146722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.852000 2 8 0 0.000000 0.000000 0.285862 --------------------------------------------------------------------- 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 -0.650207 2 8 0 0.000000 0.000000 0.487655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9317030 56.9317030 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 22.3230160086 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) = -113.309453126 A.U. after 6 cycles NFock= 6 Conv=0.61D-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 0.000000000 0.000000000 -0.000181557 2 8 0.000000000 0.000000000 0.000181557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181557 RMS 0.000104822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000181557 RMS 0.000181557 Search for a local minimum. Step number 10 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 9 10 DE= -3.68D-06 DEPred=-2.15D-07 R= 1.72D+01 TightC=F SS= 1.41D+00 RLast= 2.56D-03 DXNew= 5.0454D+00 7.6905D-03 Trust test= 1.72D+01 RLast= 2.56D-03 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R1 1.26082 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.26082 RFO step: Lambda= 0.00000000D+00 EMin= 1.26081853D+00 Quartic linear search produced a step of -0.05593. Iteration 1 RMS(Cart)= 0.00010137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15025 0.00018 0.00014 0.00000 0.00014 2.15039 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000182 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.307186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.852000 2 8 0 0.000000 0.000000 0.285862 --------------------------------------------------------------------- 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 -0.650207 2 8 0 0.000000 0.000000 0.487655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9317030 56.9317030 ********************************************************************** 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 -10.30431 -1.15794 -0.57004 -0.46745 Alpha occ. eigenvalues -- -0.46745 -0.37144 Alpha virt. eigenvalues -- -0.02175 -0.02175 0.26242 0.51173 0.51173 Alpha virt. eigenvalues -- 0.57521 0.74933 0.79955 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37169 1.47904 1.47904 1.54048 1.54048 Alpha virt. eigenvalues -- 1.94257 1.94257 2.39595 2.59913 2.59913 Alpha virt. eigenvalues -- 2.94977 3.67322 3.90057 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30431 -1.15794 -0.57004 -0.46745 1 1 C 1S 0.00005 0.99281 -0.11558 0.13531 0.00000 2 2S 0.00030 0.04861 0.22355 -0.30068 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31547 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21703 -0.11010 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22829 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12736 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 -0.01025 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01025 -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 0.44556 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 -0.17832 0.49001 0.00000 21 3S 0.01347 -0.00427 0.35911 0.44946 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33949 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00165 0.00360 -0.04038 0.23142 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 -- -0.46745 -0.37144 -0.02175 -0.02175 0.26242 1 1 C 1S 0.00000 -0.14608 0.00000 0.00000 0.03367 2 2S 0.00000 0.27415 0.00000 0.00000 0.07766 3 2PX 0.00000 0.00000 0.55242 0.00000 0.00000 4 2PY 0.31547 0.00000 0.00000 0.55242 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16166 6 3S 0.00000 0.61934 0.00000 0.00000 -2.06894 7 3PX 0.00000 0.00000 0.60174 0.00000 0.00000 8 3PY 0.12736 0.00000 0.00000 0.60174 0.00000 9 3PZ 0.00000 -0.13933 0.00000 0.00000 -1.92687 10 4XX 0.00000 0.00550 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00550 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 -0.03934 0.00000 0.00000 0.14448 18 2PX 0.00000 0.00000 -0.40924 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40924 0.00000 20 2PZ 0.00000 0.28349 0.00000 0.00000 -0.11455 21 3S 0.00000 -0.00321 0.00000 0.00000 2.27765 22 3PX 0.00000 0.00000 -0.43451 0.00000 0.00000 23 3PY 0.33949 0.00000 0.00000 -0.43451 0.00000 24 3PZ 0.00000 0.14866 0.00000 0.00000 -0.87851 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06158 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06158 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 -- 0.51173 0.51173 0.57521 0.74933 0.79955 1 1 C 1S 0.00000 0.00000 0.05204 -0.04708 0.07195 2 2S 0.00000 0.00000 -1.09134 1.00047 0.34546 3 2PX -0.99806 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99806 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65484 0.89280 -0.16480 6 3S 0.00000 0.00000 1.55226 -0.43467 -0.02436 7 3PX 1.15228 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15228 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.47974 0.12635 10 4XX 0.00000 0.00000 -0.09599 0.09152 -0.07840 11 4YY 0.00000 0.00000 -0.09599 0.09152 -0.07840 12 4ZZ 0.00000 0.00000 -0.06293 -0.07311 0.29543 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02784 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02784 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05856 -0.02258 17 2S 0.00000 0.00000 -0.13240 -0.29125 -0.42276 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 -0.12355 0.22293 -0.77989 21 3S 0.00000 0.00000 -0.08505 0.07827 0.64597 22 3PX -0.06044 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06044 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33990 0.76080 1.07057 25 4XX 0.00000 0.00000 -0.02698 -0.12502 -0.14708 26 4YY 0.00000 0.00000 -0.02698 -0.12502 -0.14708 27 4ZZ 0.00000 0.00000 -0.06633 0.16267 -0.33624 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08264 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08264 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37169 1.47904 1.47904 1 1 C 1S 0.00000 0.00000 -0.04690 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11654 0.00000 0.00000 3 2PX 0.00000 0.11304 0.00000 0.00000 0.00000 4 2PY 0.11304 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14402 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08738 0.00000 0.00000 7 3PX 0.00000 -0.59898 0.00000 0.00000 0.00000 8 3PY -0.59898 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95244 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11169 0.00000 0.60643 11 4YY 0.00000 0.00000 0.11169 0.00000 -0.60643 12 4ZZ 0.00000 0.00000 -0.19355 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70025 0.00000 14 4XZ 0.00000 -0.06039 0.00000 0.00000 0.00000 15 4YZ -0.06039 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80713 0.00000 0.00000 18 2PX 0.00000 -0.92527 0.00000 0.00000 0.00000 19 2PY -0.92527 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24803 0.00000 0.00000 21 3S 0.00000 0.00000 5.71763 0.00000 0.00000 22 3PX 0.00000 1.31442 0.00000 0.00000 0.00000 23 3PY 1.31442 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83584 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 -0.57310 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61218 0.00000 29 4XZ 0.00000 0.02662 0.00000 0.00000 0.00000 30 4YZ 0.02662 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54048 1.54048 1.94257 1.94257 2.39595 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11489 2 2S 0.00000 0.00000 0.00000 0.00000 0.07173 3 2PX 0.00000 -0.27690 0.00000 0.00000 0.00000 4 2PY -0.27690 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13362 6 3S 0.00000 0.00000 0.00000 0.00000 0.14960 7 3PX 0.00000 0.13521 0.00000 0.00000 0.00000 8 3PY 0.13521 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21970 10 4XX 0.00000 0.00000 0.00000 -0.63346 -0.71062 11 4YY 0.00000 0.00000 0.00000 0.63346 -0.71062 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98642 13 4XY 0.00000 0.00000 -0.73146 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 -0.02519 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75036 18 2PX 0.00000 -0.18017 0.00000 0.00000 0.00000 19 2PY -0.18017 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70909 21 3S 0.00000 0.00000 0.00000 0.00000 0.59094 22 3PX 0.00000 -0.05713 0.00000 0.00000 0.00000 23 3PY -0.05713 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50989 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27891 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27891 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05782 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 -- 2.59913 2.59913 2.94977 3.67322 3.90057 1 1 C 1S 0.00000 0.00000 -0.12038 -0.02168 -0.45280 2 2S 0.00000 0.00000 -1.69744 -0.13863 3.01638 3 2PX 0.00000 0.34949 0.00000 0.00000 0.00000 4 2PY 0.34949 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55319 0.05327 -0.38325 6 3S 0.00000 0.00000 -1.41206 -2.07189 0.46819 7 3PX 0.00000 0.31121 0.00000 0.00000 0.00000 8 3PY 0.31121 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78280 -1.22564 -0.15069 10 4XX 0.00000 0.00000 0.31457 0.03804 -1.65960 11 4YY 0.00000 0.00000 0.31457 0.03804 -1.65960 12 4ZZ 0.00000 0.00000 -0.76313 0.08280 -2.12689 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06924 0.00000 0.00000 0.00000 15 4YZ 1.06924 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03549 -0.53081 0.00329 17 2S 0.00000 0.00000 -0.52949 -0.20891 0.18561 18 2PX 0.00000 -0.06719 0.00000 0.00000 0.00000 19 2PY -0.06719 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49251 0.25516 -0.32541 21 3S 0.00000 0.00000 3.02359 5.82778 0.32605 22 3PX 0.00000 -0.54568 0.00000 0.00000 0.00000 23 3PY -0.54568 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88225 -1.19764 -0.37221 25 4XX 0.00000 0.00000 -0.66258 -1.82497 -0.02986 26 4YY 0.00000 0.00000 -0.66258 -1.82497 -0.02986 27 4ZZ 0.00000 0.00000 1.62802 -1.55570 0.23977 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09022 0.00000 0.00000 0.00000 30 4YZ 1.09022 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11661 0.43581 3 2PX 0.00000 0.00000 0.19904 4 2PY 0.00000 0.00000 0.00000 0.19904 5 2PZ 0.05796 -0.07989 0.00000 0.00000 0.51306 6 3S -0.25845 0.49870 0.00000 0.00000 -0.47853 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 0.11404 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 0.01121 -0.01351 0.00000 0.00000 -0.07248 17 2S -0.02016 0.02068 0.00000 0.00000 0.17084 18 2PX 0.00000 0.00000 0.35621 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35621 0.00000 20 2PZ 0.09160 -0.21894 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11190 0.00000 0.00000 0.05971 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 0.03568 -0.07536 0.00000 0.00000 -0.20052 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 0.01823 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 0.87631 7 3PX 0.00000 0.03244 8 3PY 0.00000 0.00000 0.03244 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 -0.12419 0.00000 0.00000 0.00451 -0.01394 18 2PX 0.00000 0.14381 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14381 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05978 0.02369 21 3S -0.17387 0.00000 0.00000 0.00242 -0.00473 22 3PX 0.00000 0.08648 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08648 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 0.01014 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 -0.01394 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 0.02369 -0.02945 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 0.02677 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02677 24 3PZ 0.00929 -0.01263 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 0.53783 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 0.70455 21 3S -0.22289 0.55566 0.00000 0.00000 0.31055 22 3PX 0.00000 0.00000 0.38334 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38334 0.00000 24 3PZ -0.03767 0.07308 0.00000 0.00000 0.32549 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 -0.04279 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 0.66237 22 3PX 0.00000 0.23051 23 3PY 0.00000 0.00000 0.23051 24 3PZ 0.17800 0.00000 0.00000 0.15461 25 4XX -0.00254 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00254 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 -0.02554 0.43581 3 2PX 0.00000 0.00000 0.19904 4 2PY 0.00000 0.00000 0.00000 0.19904 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51306 6 3S -0.04762 0.40508 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04578 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04578 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 -0.00414 17 2S -0.00027 0.00439 0.00000 0.00000 0.05533 18 2PX 0.00000 0.00000 0.04088 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04088 0.00000 20 2PZ -0.00281 0.05187 0.00000 0.00000 0.13316 21 3S 0.00243 -0.04664 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06801 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06801 0.00000 24 3PZ -0.00588 0.04552 0.00000 0.00000 0.04674 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 0.87631 7 3PX 0.00000 0.03244 8 3PY 0.00000 0.00000 0.03244 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 -0.03918 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 -0.10325 0.00000 0.00000 0.00156 -0.00130 22 3PX 0.00000 0.04996 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04996 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00078 -0.00427 25 4XX -0.00024 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00024 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 0.01397 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 0.01171 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 0.00719 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00719 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 0.53783 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 0.70455 21 3S -0.03729 0.42432 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19225 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19225 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 0.66237 22 3PX 0.00000 0.23051 23 3PY 0.00000 0.00000 0.23051 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 0.84605 3 2PX 0.36011 4 2PY 0.36011 5 2PZ 0.83713 6 3S 1.00656 7 3PX 0.15427 8 3PY 0.15427 9 3PZ 0.11102 10 4XX -0.02038 11 4YY -0.02038 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94231 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04440 21 3S 0.91397 22 3PX 0.54792 23 3PY 0.54792 24 3PZ 0.36243 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 5.251713 0.573970 2 O 0.573970 7.600347 Mulliken charges: 1 1 C 0.174317 2 O -0.174317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174317 2 O -0.174317 Electronic spatial extent (au): = 39.3980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0601 Tot= 0.0601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8671 YY= -9.8671 ZZ= -11.9356 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7298 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= -7.8296 YYYY= -7.8296 ZZZZ= -34.3591 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4985 YYZZ= -6.4985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232301600864D+01 E-N=-3.103287571809D+02 KE= 1.123293932885D+02 Symmetry A1 KE= 1.042146450258D+02 Symmetry A2 KE= 9.835044247611D-51 Symmetry B1 KE= 4.057374131372D+00 Symmetry B2 KE= 4.057374131372D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258053 29.028251 2 O -10.304309 15.884158 3 O -1.157942 2.883987 4 O -0.570043 2.660477 5 O -0.467451 2.028687 6 O -0.467451 2.028687 7 O -0.371444 1.650449 8 V -0.021746 1.825940 9 V -0.021746 1.825940 10 V 0.262418 1.175209 11 V 0.511734 1.937603 12 V 0.511734 1.937603 13 V 0.575213 1.929663 14 V 0.749331 3.119962 15 V 0.799554 3.050658 16 V 0.916334 3.373080 17 V 0.916334 3.373080 18 V 1.371695 2.587772 19 V 1.479038 2.600431 20 V 1.479038 2.600431 21 V 1.540477 2.905181 22 V 1.540477 2.905181 23 V 1.942572 3.074671 24 V 1.942572 3.074671 25 V 2.395947 4.728788 26 V 2.599128 3.880983 27 V 2.599128 3.880983 28 V 2.949766 5.334032 29 V 3.673224 10.337906 30 V 3.900572 9.742049 Total kinetic energy from orbitals= 1.123293932885D+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: RumansCONotYours 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 -10.16969 2 C 1 S Val( 2S) 1.66514 -0.45227 3 C 1 S Ryd( 3S) 0.01976 0.77219 4 C 1 S Ryd( 4S) 0.00006 3.77599 5 C 1 px Val( 2p) 0.46236 -0.09531 6 C 1 px Ryd( 3p) 0.00002 0.50621 7 C 1 py Val( 2p) 0.46236 -0.09531 8 C 1 py Ryd( 3p) 0.00002 0.50621 9 C 1 pz Val( 2p) 0.86676 0.08583 10 C 1 pz Ryd( 3p) 0.01141 0.57530 11 C 1 dxy Ryd( 3d) 0.00000 1.72091 12 C 1 dxz Ryd( 3d) 0.00201 2.32048 13 C 1 dyz Ryd( 3d) 0.00201 2.32048 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72091 15 C 1 dz2 Ryd( 3d) 0.00201 2.49438 16 O 2 S Cor( 1S) 1.99983 -18.99793 17 O 2 S Val( 2S) 1.73881 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76717 19 O 2 S Ryd( 4S) 0.00014 3.09007 20 O 2 px Val( 2p) 1.52909 -0.35043 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52909 -0.35043 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67620 -0.42224 25 O 2 pz Ryd( 3p) 0.00101 1.07652 26 O 2 dxy Ryd( 3d) 0.00000 1.70070 27 O 2 dxz Ryd( 3d) 0.00648 1.78711 28 O 2 dyz Ryd( 3d) 0.00648 1.78711 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70070 30 O 2 dz2 Ryd( 3d) 0.01389 2.43763 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50626 1.99982 3.45662 0.03730 5.49374 O 2 -0.50626 1.99983 6.47319 0.03324 8.50626 ======================================================================= * Total * 0.00000 3.99965 9.92981 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92981 ( 99.2981% of 10) Natural Minimal Basis 13.92946 ( 99.4961% of 14) Natural Rydberg Basis 0.07054 ( 0.5039% 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 0.4684 -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( 45.64%)p 1.17( 53.59%)d 0.02( 0.77%) 0.0000 0.6741 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7318 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( 77.24%)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( 45.40%)d 0.00( 0.11%) -0.0002 0.7376 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6738 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.23%)p 1.92( 65.77%)d 0.00( 0.00%) 0.0000 0.0929 0.5720 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( 28.32%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2451 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( 28.64%)d 0.09( 5.73%) 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( 4.18%)p 9.14( 38.23%)d13.78( 57.59%) 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( 45.64%)p 1.17( 53.59%)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 8.74 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 -1.21560 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46745 3. BD ( 3) C 1 - O 2 2.00000 -0.46745 4. CR ( 1) C 1 1.99982 -10.16986 18(v) 5. CR ( 1) O 2 1.99983 -18.99867 8(v) 6. LP ( 1) C 1 1.99838 -0.49150 18(v) 7. LP ( 1) O 2 1.99279 -0.77434 8(v) 8. RY*( 1) C 1 0.00737 0.71299 9. RY*( 2) C 1 0.00002 0.73106 10. RY*( 3) C 1 0.00001 2.52724 11. RY*( 4) C 1 0.00000 0.50785 12. RY*( 5) C 1 0.00000 3.54895 13. RY*( 6) C 1 0.00000 1.72091 14. RY*( 7) C 1 0.00000 2.31081 15. RY*( 8) C 1 0.00000 2.31081 16. RY*( 9) C 1 0.00000 1.72091 17. RY*( 10) C 1 0.00000 0.50785 18. RY*( 1) O 2 0.00173 1.84142 19. RY*( 2) O 2 0.00004 2.00237 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 1.95378 23. RY*( 6) O 2 0.00000 1.70070 24. RY*( 7) O 2 0.00000 1.78883 25. RY*( 8) O 2 0.00000 1.78883 26. RY*( 9) O 2 0.00000 1.70070 27. RY*( 10) O 2 0.00001 2.56834 28. BD*( 1) C 1 - O 2 0.00000 0.77976 29. BD*( 2) C 1 - O 2 0.00000 0.02770 30. BD*( 3) C 1 - O 2 0.00000 0.02770 ------------------------------- 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-135-013|FOpt|RB3LYP|6-31G(d,p)|C1O1|MRA1018 |14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||RumansCONotYours||0,1|C,0.,0.,-0.85200 01139|O,0.,0.,0.2858616339||Version=EM64W-G09RevD.01|State=1-SG|HF=-11 3.3094531|RMSD=6.105e-009|RMSF=1.048e-004|Dipole=0.,0.,0.0236574|Quadr upole=0.5126273,0.5126273,-1.0252546,0.,0.,0.|PG=C*V [C*(C1O1)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 11:13:25 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: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.chk" ---------------- RumansCONotYours ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.8520001139 O,0,0.,0.,0.2858616339 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.852000 2 8 0 0.000000 0.000000 0.285862 --------------------------------------------------------------------- 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 -0.650207 2 8 0 0.000000 0.000000 0.487655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9317030 56.9317030 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 22.3230160086 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mra1018\Computer Labs\Molecular Modelling 2\RumanCOOptimisePop.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) = -113.309453126 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 1.66D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.09D-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= 4.44D-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 -10.30431 -1.15794 -0.57004 -0.46745 Alpha occ. eigenvalues -- -0.46745 -0.37144 Alpha virt. eigenvalues -- -0.02175 -0.02175 0.26242 0.51173 0.51173 Alpha virt. eigenvalues -- 0.57521 0.74933 0.79955 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37169 1.47904 1.47904 1.54048 1.54048 Alpha virt. eigenvalues -- 1.94257 1.94257 2.39595 2.59913 2.59913 Alpha virt. eigenvalues -- 2.94977 3.67322 3.90057 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30431 -1.15794 -0.57004 -0.46745 1 1 C 1S 0.00005 0.99281 -0.11558 0.13531 0.00000 2 2S 0.00030 0.04861 0.22355 -0.30068 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31547 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21703 -0.11010 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22829 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12736 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 -0.01025 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01025 -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 0.44556 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 -0.17832 0.49001 0.00000 21 3S 0.01347 -0.00427 0.35911 0.44946 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33949 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00165 0.00360 -0.04038 0.23142 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 -- -0.46745 -0.37144 -0.02175 -0.02175 0.26242 1 1 C 1S 0.00000 -0.14608 0.00000 0.00000 0.03367 2 2S 0.00000 0.27415 0.00000 0.00000 0.07766 3 2PX 0.00000 0.00000 0.55242 0.00000 0.00000 4 2PY 0.31547 0.00000 0.00000 0.55242 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16166 6 3S 0.00000 0.61934 0.00000 0.00000 -2.06894 7 3PX 0.00000 0.00000 0.60174 0.00000 0.00000 8 3PY 0.12736 0.00000 0.00000 0.60174 0.00000 9 3PZ 0.00000 -0.13933 0.00000 0.00000 -1.92687 10 4XX 0.00000 0.00550 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00550 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 -0.03934 0.00000 0.00000 0.14448 18 2PX 0.00000 0.00000 -0.40924 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40924 0.00000 20 2PZ 0.00000 0.28349 0.00000 0.00000 -0.11455 21 3S 0.00000 -0.00321 0.00000 0.00000 2.27765 22 3PX 0.00000 0.00000 -0.43451 0.00000 0.00000 23 3PY 0.33949 0.00000 0.00000 -0.43451 0.00000 24 3PZ 0.00000 0.14866 0.00000 0.00000 -0.87851 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06158 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06158 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 -- 0.51173 0.51173 0.57521 0.74933 0.79955 1 1 C 1S 0.00000 0.00000 0.05204 -0.04708 0.07195 2 2S 0.00000 0.00000 -1.09134 1.00047 0.34546 3 2PX -0.99806 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99806 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65484 0.89280 -0.16480 6 3S 0.00000 0.00000 1.55226 -0.43467 -0.02436 7 3PX 1.15228 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15228 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.47974 0.12635 10 4XX 0.00000 0.00000 -0.09599 0.09152 -0.07840 11 4YY 0.00000 0.00000 -0.09599 0.09152 -0.07840 12 4ZZ 0.00000 0.00000 -0.06293 -0.07311 0.29543 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02784 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02784 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05856 -0.02258 17 2S 0.00000 0.00000 -0.13240 -0.29125 -0.42276 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 -0.12355 0.22293 -0.77989 21 3S 0.00000 0.00000 -0.08505 0.07827 0.64597 22 3PX -0.06044 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06044 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33990 0.76080 1.07057 25 4XX 0.00000 0.00000 -0.02698 -0.12502 -0.14708 26 4YY 0.00000 0.00000 -0.02698 -0.12502 -0.14708 27 4ZZ 0.00000 0.00000 -0.06633 0.16267 -0.33624 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08264 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08264 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37169 1.47904 1.47904 1 1 C 1S 0.00000 0.00000 -0.04690 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11654 0.00000 0.00000 3 2PX 0.00000 0.11304 0.00000 0.00000 0.00000 4 2PY 0.11304 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14402 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08738 0.00000 0.00000 7 3PX 0.00000 -0.59898 0.00000 0.00000 0.00000 8 3PY -0.59898 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95244 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11169 0.00000 0.60643 11 4YY 0.00000 0.00000 0.11169 0.00000 -0.60643 12 4ZZ 0.00000 0.00000 -0.19355 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70025 0.00000 14 4XZ 0.00000 -0.06039 0.00000 0.00000 0.00000 15 4YZ -0.06039 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80713 0.00000 0.00000 18 2PX 0.00000 -0.92527 0.00000 0.00000 0.00000 19 2PY -0.92527 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24803 0.00000 0.00000 21 3S 0.00000 0.00000 5.71763 0.00000 0.00000 22 3PX 0.00000 1.31442 0.00000 0.00000 0.00000 23 3PY 1.31442 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83584 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 -0.57310 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61218 0.00000 29 4XZ 0.00000 0.02662 0.00000 0.00000 0.00000 30 4YZ 0.02662 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54048 1.54048 1.94257 1.94257 2.39595 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11489 2 2S 0.00000 0.00000 0.00000 0.00000 0.07173 3 2PX 0.00000 -0.27690 0.00000 0.00000 0.00000 4 2PY -0.27690 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13362 6 3S 0.00000 0.00000 0.00000 0.00000 0.14960 7 3PX 0.00000 0.13521 0.00000 0.00000 0.00000 8 3PY 0.13521 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21970 10 4XX 0.00000 0.00000 0.00000 -0.63346 -0.71062 11 4YY 0.00000 0.00000 0.00000 0.63346 -0.71062 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98642 13 4XY 0.00000 0.00000 -0.73146 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 -0.02519 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75036 18 2PX 0.00000 -0.18017 0.00000 0.00000 0.00000 19 2PY -0.18017 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70909 21 3S 0.00000 0.00000 0.00000 0.00000 0.59094 22 3PX 0.00000 -0.05713 0.00000 0.00000 0.00000 23 3PY -0.05713 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50989 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27891 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27891 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05782 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 -- 2.59913 2.59913 2.94977 3.67322 3.90057 1 1 C 1S 0.00000 0.00000 -0.12038 -0.02168 -0.45280 2 2S 0.00000 0.00000 -1.69744 -0.13863 3.01638 3 2PX 0.34949 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34949 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55319 0.05327 -0.38325 6 3S 0.00000 0.00000 -1.41206 -2.07189 0.46819 7 3PX 0.31121 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31121 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78280 -1.22564 -0.15069 10 4XX 0.00000 0.00000 0.31457 0.03804 -1.65960 11 4YY 0.00000 0.00000 0.31457 0.03804 -1.65960 12 4ZZ 0.00000 0.00000 -0.76313 0.08280 -2.12689 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06924 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06924 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03549 -0.53081 0.00329 17 2S 0.00000 0.00000 -0.52949 -0.20891 0.18561 18 2PX -0.06719 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06719 0.00000 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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 -0.01394 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 0.02369 -0.02945 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 0.02677 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02677 24 3PZ 0.00929 -0.01263 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 0.53783 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2PY 0.00000 0.00000 0.00000 0.04088 0.00000 20 2PZ -0.00281 0.05187 0.00000 0.00000 0.13316 21 3S 0.00243 -0.04664 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06801 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06801 0.00000 24 3PZ -0.00588 0.04552 0.00000 0.00000 0.04674 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 0.87631 7 3PX 0.00000 0.03244 8 3PY 0.00000 0.00000 0.03244 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 -0.03918 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 -0.10325 0.00000 0.00000 0.00156 -0.00130 22 3PX 0.00000 0.04996 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04996 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00078 -0.00427 25 4XX -0.00024 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00024 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 0.01397 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 0.01171 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 0.00719 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00719 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 0.53783 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 0.70455 21 3S -0.03729 0.42432 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19225 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19225 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 0.66237 22 3PX 0.00000 0.23051 23 3PY 0.00000 0.00000 0.23051 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 0.84605 3 2PX 0.36011 4 2PY 0.36011 5 2PZ 0.83713 6 3S 1.00656 7 3PX 0.15427 8 3PY 0.15427 9 3PZ 0.11102 10 4XX -0.02038 11 4YY -0.02038 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94231 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04440 21 3S 0.91397 22 3PX 0.54792 23 3PY 0.54792 24 3PZ 0.36243 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 5.251713 0.573970 2 O 0.573970 7.600347 Mulliken charges: 1 1 C 0.174317 2 O -0.174317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174317 2 O -0.174317 APT charges: 1 1 C 0.223113 2 O -0.223113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223113 2 O -0.223113 Electronic spatial extent (au): = 39.3980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0601 Tot= 0.0601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8671 YY= -9.8671 ZZ= -11.9356 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7298 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= -7.8296 YYYY= -7.8296 ZZZZ= -34.3591 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4985 YYZZ= -6.4985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232301600864D+01 E-N=-3.103287580555D+02 KE= 1.123293936890D+02 Symmetry A1 KE= 1.042146451065D+02 Symmetry A2 KE=-1.141504469901D-50 Symmetry B1 KE= 4.057374291277D+00 Symmetry B2 KE= 4.057374291277D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258053 29.028251 2 O -10.304309 15.884158 3 O -1.157942 2.883987 4 O -0.570043 2.660477 5 O -0.467451 2.028687 6 O -0.467451 2.028687 7 O -0.371444 1.650449 8 V -0.021746 1.825940 9 V -0.021746 1.825940 10 V 0.262418 1.175209 11 V 0.511734 1.937603 12 V 0.511734 1.937603 13 V 0.575213 1.929663 14 V 0.749331 3.119962 15 V 0.799554 3.050658 16 V 0.916334 3.373080 17 V 0.916334 3.373080 18 V 1.371695 2.587772 19 V 1.479038 2.600431 20 V 1.479038 2.600431 21 V 1.540477 2.905181 22 V 1.540477 2.905181 23 V 1.942572 3.074671 24 V 1.942572 3.074671 25 V 2.395947 4.728788 26 V 2.599128 3.880983 27 V 2.599128 3.880983 28 V 2.949766 5.334032 29 V 3.673224 10.337906 30 V 3.900572 9.742049 Total kinetic energy from orbitals= 1.123293936890D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.605 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.205 ******************************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: RumansCONotYours 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 -10.16969 2 C 1 S Val( 2S) 1.66514 -0.45227 3 C 1 S Ryd( 3S) 0.01976 0.77219 4 C 1 S Ryd( 4S) 0.00006 3.77599 5 C 1 px Val( 2p) 0.46236 -0.09531 6 C 1 px Ryd( 3p) 0.00002 0.50621 7 C 1 py Val( 2p) 0.46236 -0.09531 8 C 1 py Ryd( 3p) 0.00002 0.50621 9 C 1 pz Val( 2p) 0.86676 0.08583 10 C 1 pz Ryd( 3p) 0.01141 0.57530 11 C 1 dxy Ryd( 3d) 0.00000 1.72091 12 C 1 dxz Ryd( 3d) 0.00201 2.32048 13 C 1 dyz Ryd( 3d) 0.00201 2.32048 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72091 15 C 1 dz2 Ryd( 3d) 0.00201 2.49438 16 O 2 S Cor( 1S) 1.99983 -18.99793 17 O 2 S Val( 2S) 1.73881 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76717 19 O 2 S Ryd( 4S) 0.00014 3.09007 20 O 2 px Val( 2p) 1.52909 -0.35043 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52909 -0.35043 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67620 -0.42224 25 O 2 pz Ryd( 3p) 0.00101 1.07652 26 O 2 dxy Ryd( 3d) 0.00000 1.70070 27 O 2 dxz Ryd( 3d) 0.00648 1.78711 28 O 2 dyz Ryd( 3d) 0.00648 1.78711 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70070 30 O 2 dz2 Ryd( 3d) 0.01389 2.43763 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50626 1.99982 3.45662 0.03730 5.49374 O 2 -0.50626 1.99983 6.47319 0.03324 8.50626 ======================================================================= * Total * 0.00000 3.99965 9.92981 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92981 ( 99.2981% of 10) Natural Minimal Basis 13.92946 ( 99.4961% of 14) Natural Rydberg Basis 0.07054 ( 0.5039% 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 0.4684 -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( 45.64%)p 1.17( 53.59%)d 0.02( 0.77%) 0.0000 0.6741 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7318 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( 77.24%)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( 45.40%)d 0.00( 0.11%) -0.0002 0.7376 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6738 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.23%)p 1.92( 65.77%)d 0.00( 0.00%) 0.0000 0.0929 0.5720 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( 28.32%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2451 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( 28.64%)d 0.09( 5.73%) 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( 4.18%)p 9.14( 38.23%)d13.78( 57.59%) 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( 45.64%)p 1.17( 53.59%)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 8.74 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 -1.21560 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46745 3. BD ( 3) C 1 - O 2 2.00000 -0.46745 4. CR ( 1) C 1 1.99982 -10.16986 18(v) 5. CR ( 1) O 2 1.99983 -18.99867 8(v) 6. LP ( 1) C 1 1.99838 -0.49150 18(v) 7. LP ( 1) O 2 1.99279 -0.77434 8(v) 8. RY*( 1) C 1 0.00737 0.71299 9. RY*( 2) C 1 0.00002 0.73106 10. RY*( 3) C 1 0.00001 2.52724 11. RY*( 4) C 1 0.00000 0.50785 12. RY*( 5) C 1 0.00000 3.54895 13. RY*( 6) C 1 0.00000 1.72091 14. RY*( 7) C 1 0.00000 2.31081 15. RY*( 8) C 1 0.00000 2.31081 16. RY*( 9) C 1 0.00000 1.72091 17. RY*( 10) C 1 0.00000 0.50785 18. RY*( 1) O 2 0.00173 1.84142 19. RY*( 2) O 2 0.00004 2.00237 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 1.95378 23. RY*( 6) O 2 0.00000 1.70070 24. RY*( 7) O 2 0.00000 1.78883 25. RY*( 8) O 2 0.00000 1.78883 26. RY*( 9) O 2 0.00000 1.70070 27. RY*( 10) O 2 0.00001 2.56834 28. BD*( 1) C 1 - O 2 0.00000 0.77976 29. BD*( 2) C 1 - O 2 0.00000 0.02770 30. BD*( 3) C 1 - O 2 0.00000 0.02770 ------------------------------- 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 --- -18.1464 -18.1464 -0.0010 0.0011 0.0011 2209.6235 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3745742 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 -- 2209.6235 Red. masses -- 13.4388 Frc consts -- 38.6586 IR Inten -- 67.9581 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 31.70011 31.70011 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.73229 Rotational constant (GHZ): 56.931703 Zero-point vibrational energy 13216.5 (Joules/Mol) 3.15882 (Kcal/Mol) Vibrational temperatures: 3179.15 (Kelvin) Zero-point correction= 0.005034 (Hartree/Particle) Thermal correction to Energy= 0.007395 Thermal correction to Enthalpy= 0.008339 Thermal correction to Gibbs Free Energy= -0.014104 Sum of electronic and zero-point Energies= -113.304419 Sum of electronic and thermal Energies= -113.302059 Sum of electronic and thermal Enthalpies= -113.301114 Sum of electronic and thermal Free Energies= -113.323558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.640 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 3.159 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.307304D+07 6.487568 14.938176 Total V=0 0.635320D+09 8.802993 20.269639 Vib (Bot) 0.483710D-02 -2.315415 -5.331440 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 0.109121D+03 2.037908 4.692458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000181605 2 8 0.000000000 0.000000000 0.000181605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181605 RMS 0.000104850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181605 RMS 0.000181605 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 1.26681 ITU= 0 Eigenvalues --- 1.26681 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15025 0.00018 0.00000 0.00014 0.00014 2.15039 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000182 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.301714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|6-31G(d,p)|C1O1|MRA1018 |14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||RumansCONotYours||0,1|C,0.,0.,-0.8520001139|O,0.,0., 0.2858616339||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD =3.194e-009|RMSF=1.048e-004|ZeroPoint=0.0050339|Thermal=0.0073946|Dipo le=0.,0.,0.0236571|DipoleDeriv=-0.0109975,0.,0.,0.,-0.0109975,0.,0.,0. ,0.6913326,0.0109975,0.,0.,0.,0.0109975,0.,0.,0.,-0.6913326|Polar=7.98 06308,0.,7.9806308,0.,0.,12.6053993|PG=C*V [C*(C1O1)]|NImag=0||-0.0000 8544,0.,-0.00008544,0.,0.,1.26681159,0.00008544,0.,0.,-0.00008544,0.,0 .00008544,0.,0.,-0.00008544,0.,0.,-1.26681159,0.,0.,1.26681159||0.,0., 0.00018161,0.,0.,-0.00018161|||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 11:13:51 2019.