Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3896. 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 03-Mar-2016 ****************************************** %chk=H:\Molecular Modelling Workshops\Molecular Modelling First Year\kbarron_NO+ _optf_pop.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; ---------------- NO+ Optimisation ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O -2.35294 1.03715 0. N -3.54974 1.03715 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1968 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 8 0 -2.352941 1.037152 0.000000 2 7 0 -3.549741 1.037152 0.000000 --------------------------------------------------------------------- Stoichiometry NO(1+) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.558507 2 7 0 0.000000 0.000000 -0.638293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 47.2564247 47.2564247 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 24.7609656426 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= 1.51D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -129.494885771 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.80141 -15.02149 -1.67324 -1.11681 -0.92658 Alpha occ. eigenvalues -- -0.92658 -0.91130 Alpha virt. eigenvalues -- -0.55124 -0.55124 -0.11709 0.21705 0.27166 Alpha virt. eigenvalues -- 0.27166 0.29598 0.44729 0.52208 0.52208 Alpha virt. eigenvalues -- 0.94369 1.05607 1.05607 1.07014 1.07014 Alpha virt. eigenvalues -- 1.48371 1.48371 1.89848 2.11091 2.11091 Alpha virt. eigenvalues -- 2.34637 2.83316 3.12866 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.80141 -15.02149 -1.67324 -1.11681 -0.92658 1 1 O 1S 0.99299 -0.00001 -0.17849 -0.14948 0.00000 2 2S 0.02584 0.00058 0.42546 0.36569 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.55490 5 2PZ -0.00142 0.00013 -0.19788 0.30836 0.00000 6 3S 0.01125 -0.00238 0.30027 0.47536 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.27868 9 3PZ -0.00124 0.00152 -0.07279 0.08585 0.00000 10 4XX -0.00762 0.00045 -0.00591 0.00505 0.00000 11 4YY -0.00762 0.00045 -0.00591 0.00505 0.00000 12 4ZZ -0.00705 -0.00100 0.02562 -0.03056 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 -0.04204 16 2 N 1S 0.00012 0.99312 -0.12297 0.16337 0.00000 17 2S 0.00057 0.03354 0.28962 -0.42092 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.41331 20 2PZ 0.00005 0.00238 0.21308 0.02864 0.00000 21 3S -0.00309 0.00416 0.08816 -0.40269 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.16541 24 3PZ -0.00186 0.00054 0.00428 -0.01858 0.00000 25 4XX 0.00027 -0.00775 -0.01308 0.00196 0.00000 26 4YY 0.00027 -0.00775 -0.01308 0.00196 0.00000 27 4ZZ -0.00074 -0.00671 0.03174 0.01336 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 0.04314 6 7 8 9 10 O O V V V Eigenvalues -- -0.92658 -0.91130 -0.55124 -0.55124 -0.11709 1 1 O 1S 0.00000 0.03378 0.00000 0.00000 -0.10348 2 2S 0.00000 -0.07039 0.00000 0.00000 0.27615 3 2PX 0.55490 0.00000 -0.49303 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.49303 0.00000 5 2PZ 0.00000 -0.44056 0.00000 0.00000 -0.49828 6 3S 0.00000 -0.12900 0.00000 0.00000 1.39574 7 3PX 0.27868 0.00000 -0.34192 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.34192 0.00000 9 3PZ 0.00000 -0.19234 0.00000 0.00000 -0.92912 10 4XX 0.00000 -0.00512 0.00000 0.00000 -0.00091 11 4YY 0.00000 -0.00512 0.00000 0.00000 -0.00091 12 4ZZ 0.00000 0.01468 0.00000 0.00000 -0.01906 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04204 0.00000 -0.01053 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01053 0.00000 16 2 N 1S 0.00000 0.10535 0.00000 0.00000 0.08552 17 2S 0.00000 -0.24772 0.00000 0.00000 -0.20669 18 2PX 0.41331 0.00000 0.62695 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.62695 0.00000 20 2PZ 0.00000 0.49550 0.00000 0.00000 -0.55840 21 3S 0.00000 -0.40188 0.00000 0.00000 -1.35113 22 3PX 0.16541 0.00000 0.39411 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.39411 0.00000 24 3PZ 0.00000 0.13155 0.00000 0.00000 -1.22495 25 4XX 0.00000 -0.00936 0.00000 0.00000 -0.01532 26 4YY 0.00000 -0.00936 0.00000 0.00000 -0.01532 27 4ZZ 0.00000 0.04255 0.00000 0.00000 0.05800 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.04314 0.00000 -0.00592 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00592 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.21705 0.27166 0.27166 0.29598 0.44729 1 1 O 1S -0.00310 0.00000 0.00000 -0.00220 0.00704 2 2S -0.29843 0.00000 0.00000 -0.31162 -0.46602 3 2PX 0.00000 -0.23684 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.23684 0.00000 0.00000 5 2PZ -0.31840 0.00000 0.00000 0.02590 -0.65160 6 3S -0.74237 0.00000 0.00000 0.81521 0.63051 7 3PX 0.00000 0.03228 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03228 0.00000 0.00000 9 3PZ 0.59084 0.00000 0.00000 -0.17196 1.21527 10 4XX -0.01630 0.00000 0.00000 -0.09286 -0.17525 11 4YY -0.01630 0.00000 0.00000 -0.09286 -0.17525 12 4ZZ -0.32297 0.00000 0.00000 -0.04459 -0.15908 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.07146 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.07146 0.00000 0.00000 16 2 N 1S 0.00614 0.00000 0.00000 0.00569 0.02919 17 2S -0.70934 0.00000 0.00000 -0.91082 0.36875 18 2PX 0.00000 -0.85695 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.85695 0.00000 0.00000 20 2PZ -0.55228 0.00000 0.00000 0.57303 0.18015 21 3S 1.77947 0.00000 0.00000 1.00146 -0.03756 22 3PX 0.00000 1.10891 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 1.10891 0.00000 0.00000 24 3PZ 1.46792 0.00000 0.00000 -0.89860 -0.08213 25 4XX -0.12251 0.00000 0.00000 -0.15758 -0.00039 26 4YY -0.12251 0.00000 0.00000 -0.15758 -0.00039 27 4ZZ -0.01709 0.00000 0.00000 -0.23769 0.27761 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.04976 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.04976 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.52208 0.52208 0.94369 1.05607 1.05607 1 1 O 1S 0.00000 0.00000 -0.09150 0.00000 0.00000 2 2S 0.00000 0.00000 -1.63019 0.00000 0.00000 3 2PX -0.85991 0.00000 0.00000 -0.14190 0.00000 4 2PY 0.00000 -0.85991 0.00000 0.00000 -0.14190 5 2PZ 0.00000 0.00000 0.34476 0.00000 0.00000 6 3S 0.00000 0.00000 5.55928 0.00000 0.00000 7 3PX 1.29105 0.00000 0.00000 -0.08627 0.00000 8 3PY 0.00000 1.29105 0.00000 0.00000 -0.08627 9 3PZ 0.00000 0.00000 -2.30710 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33438 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.33438 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.51676 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02468 0.00000 0.00000 -0.58061 0.00000 15 4YZ 0.00000 0.02468 0.00000 0.00000 -0.58061 16 2 N 1S 0.00000 0.00000 0.00672 0.00000 0.00000 17 2S 0.00000 0.00000 0.58950 0.00000 0.00000 18 2PX 0.20651 0.00000 0.00000 -0.21456 0.00000 19 2PY 0.00000 0.20651 0.00000 0.00000 -0.21456 20 2PZ 0.00000 0.00000 -0.01056 0.00000 0.00000 21 3S 0.00000 0.00000 -3.90531 0.00000 0.00000 22 3PX -0.68101 0.00000 0.00000 0.07200 0.00000 23 3PY 0.00000 -0.68101 0.00000 0.00000 0.07200 24 3PZ 0.00000 0.00000 -2.23666 0.00000 0.00000 25 4XX 0.00000 0.00000 0.10045 0.00000 0.00000 26 4YY 0.00000 0.00000 0.10045 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.05887 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01140 0.00000 0.00000 0.62748 0.00000 30 4YZ 0.00000 -0.01140 0.00000 0.00000 0.62748 21 22 23 24 25 V V V V V Eigenvalues -- 1.07014 1.07014 1.48371 1.48371 1.89848 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02163 2 2S 0.00000 0.00000 0.00000 0.00000 -0.35452 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57706 6 3S 0.00000 0.00000 0.00000 0.00000 -0.41210 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01757 10 4XX 0.00000 0.52022 0.00000 0.70151 -0.30530 11 4YY 0.00000 -0.52022 0.00000 -0.70151 -0.30530 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.09415 13 4XY 0.60070 0.00000 0.81003 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 N 1S 0.00000 0.00000 0.00000 0.00000 -0.08847 17 2S 0.00000 0.00000 0.00000 0.00000 -0.22398 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 -0.08890 21 3S 0.00000 0.00000 0.00000 0.00000 1.09263 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 0.82502 25 4XX 0.00000 0.62838 0.00000 -0.60653 -0.73150 26 4YY 0.00000 -0.62838 0.00000 0.60653 -0.73150 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.95239 28 4XY 0.72559 0.00000 -0.70036 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.11091 2.11091 2.34637 2.83316 3.12866 1 1 O 1S 0.00000 0.00000 -0.03238 -0.17090 -0.46285 2 2S 0.00000 0.00000 -0.73579 0.22144 -0.08887 3 2PX -0.00504 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00504 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.26759 -0.24897 0.26953 6 3S 0.00000 0.00000 3.25078 1.65305 5.04233 7 3PX -0.52573 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.52573 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.00439 -0.62711 -1.16923 10 4XX 0.00000 0.00000 -0.61585 -0.63982 -1.60632 11 4YY 0.00000 0.00000 -0.61585 -0.63982 -1.60632 12 4ZZ 0.00000 0.00000 1.51940 -0.13103 -1.41457 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.03215 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.03215 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.01511 -0.36390 0.17579 17 2S 0.00000 0.00000 -0.62249 1.29407 -0.37883 18 2PX 0.13233 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.13233 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.00179 -0.22946 0.15022 21 3S 0.00000 0.00000 -2.36434 0.58453 -2.75650 22 3PX 0.43172 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.43172 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.44571 -0.46244 -1.17507 25 4XX 0.00000 0.00000 0.34800 -1.09486 0.62640 26 4YY 0.00000 0.00000 0.34800 -1.09486 0.62640 27 4ZZ 0.00000 0.00000 -0.87937 -1.55603 0.61302 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.01617 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.01617 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08276 2 2S -0.21464 0.64073 3 2PX 0.00000 0.00000 0.61582 4 2PY 0.00000 0.00000 0.00000 0.61582 5 2PZ -0.05413 0.11910 0.00000 0.00000 0.65667 6 3S -0.23568 0.62192 0.00000 0.00000 0.28796 7 3PX 0.00000 0.00000 0.30928 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30928 0.00000 9 3PZ -0.01514 0.02786 0.00000 0.00000 0.25123 10 4XX -0.01488 -0.00101 0.00000 0.00000 0.00998 11 4YY -0.01488 -0.00101 0.00000 0.00000 0.00998 12 4ZZ -0.01302 -0.00298 0.00000 0.00000 -0.04190 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04666 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04666 0.00000 16 2 N 1S 0.00239 0.00118 0.00000 0.00000 0.05686 17 2S 0.00686 -0.02646 0.00000 0.00000 -0.15593 18 2PX 0.00000 0.00000 0.45869 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.45869 0.00000 20 2PZ -0.05106 0.13251 0.00000 0.00000 -0.50326 21 3S 0.05563 -0.16307 0.00000 0.00000 0.07087 22 3PX 0.00000 0.00000 0.18358 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18358 0.00000 24 3PZ 0.00922 -0.02857 0.00000 0.00000 -0.12906 25 4XX 0.00399 -0.00838 0.00000 0.00000 0.01463 26 4YY 0.00399 -0.00838 0.00000 0.00000 0.01463 27 4ZZ -0.01392 0.03075 0.00000 0.00000 -0.04181 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04787 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04787 0.00000 6 7 8 9 10 6 3S 0.66581 7 3PX 0.00000 0.15533 8 3PY 0.00000 0.00000 0.15533 9 3PZ 0.08749 0.00000 0.00000 0.09933 10 4XX 0.00240 0.00000 0.00000 0.00372 0.00029 11 4YY 0.00240 0.00000 0.00000 0.00372 0.00029 12 4ZZ -0.01761 0.00000 0.00000 -0.01461 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02343 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02343 0.00000 0.00000 16 2 N 1S 0.04957 0.00000 0.00000 0.00845 0.00291 17 2S -0.16248 0.00000 0.00000 -0.01904 -0.00511 18 2PX 0.00000 0.23036 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.23036 0.00000 0.00000 20 2PZ 0.02734 0.00000 0.00000 -0.21670 -0.00730 21 3S -0.22630 0.00000 0.00000 0.07264 -0.00094 22 3PX 0.00000 0.09220 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09220 0.00000 0.00000 24 3PZ -0.04908 0.00000 0.00000 -0.05441 -0.00156 25 4XX -0.00354 0.00000 0.00000 0.00582 0.00026 26 4YY -0.00354 0.00000 0.00000 0.00582 0.00026 27 4ZZ 0.02081 0.00000 0.00000 -0.01871 -0.00067 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02404 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02404 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00029 12 4ZZ -0.00065 0.00371 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00353 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00353 16 2 N 1S 0.00291 -0.01518 0.00000 0.00000 0.00000 17 2S -0.00511 0.03322 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03475 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03475 20 2PZ -0.00730 0.02371 0.00000 0.00000 0.00000 21 3S -0.00094 0.01736 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01391 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01391 24 3PZ -0.00156 0.00524 0.00000 0.00000 0.00000 25 4XX 0.00026 -0.00105 0.00000 0.00000 0.00000 26 4YY 0.00026 -0.00105 0.00000 0.00000 0.00000 27 4ZZ -0.00067 0.00208 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 -0.00363 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00363 16 17 18 19 20 16 2 N 1S 2.07839 17 2S -0.19433 0.64708 18 2PX 0.00000 0.00000 0.34164 19 2PY 0.00000 0.00000 0.00000 0.34164 20 2PZ 0.06608 -0.14602 0.00000 0.00000 0.58350 21 3S -0.22967 0.58945 0.00000 0.00000 -0.38374 22 3PX 0.00000 0.00000 0.13673 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.13673 0.00000 24 3PZ 0.02166 -0.04702 0.00000 0.00000 0.13112 25 4XX -0.01351 -0.00511 0.00000 0.00000 -0.01477 26 4YY -0.01351 -0.00511 0.00000 0.00000 -0.01477 27 4ZZ -0.00781 -0.01439 0.00000 0.00000 0.05643 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03566 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03566 0.00000 21 22 23 24 25 21 3S 0.66293 22 3PX 0.00000 0.05472 23 3PY 0.00000 0.00000 0.05472 24 3PZ -0.09000 0.00000 0.00000 0.03534 25 4XX 0.00357 0.00000 0.00000 -0.00266 0.00065 26 4YY 0.00357 0.00000 0.00000 -0.00266 0.00065 27 4ZZ -0.03941 0.00000 0.00000 0.01096 -0.00147 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01427 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01427 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00065 27 4ZZ -0.00147 0.00608 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00372 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00372 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08276 2 2S -0.05016 0.64073 3 2PX 0.00000 0.00000 0.61582 4 2PY 0.00000 0.00000 0.00000 0.61582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65667 6 3S -0.03942 0.47492 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15511 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15511 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12599 10 4XX -0.00050 -0.00055 0.00000 0.00000 0.00000 11 4YY -0.00050 -0.00055 0.00000 0.00000 0.00000 12 4ZZ -0.00044 -0.00163 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 N 1S 0.00000 0.00001 0.00000 0.00000 -0.00087 17 2S 0.00007 -0.00335 0.00000 0.00000 0.02783 18 2PX 0.00000 0.00000 0.02990 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02990 0.00000 20 2PZ -0.00125 0.02668 0.00000 0.00000 0.12622 21 3S 0.00272 -0.04610 0.00000 0.00000 -0.01222 22 3PX 0.00000 0.00000 0.03039 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03039 0.00000 24 3PZ 0.00092 -0.01376 0.00000 0.00000 0.01756 25 4XX 0.00000 -0.00048 0.00000 0.00000 -0.00113 26 4YY 0.00000 -0.00048 0.00000 0.00000 -0.00113 27 4ZZ -0.00091 0.01122 0.00000 0.00000 0.01587 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00888 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00888 0.00000 6 7 8 9 10 6 3S 0.66581 7 3PX 0.00000 0.15533 8 3PY 0.00000 0.00000 0.15533 9 3PZ 0.00000 0.00000 0.00000 0.09933 10 4XX 0.00168 0.00000 0.00000 0.00000 0.00029 11 4YY 0.00168 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.01231 0.00000 0.00000 0.00000 -0.00022 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 N 1S 0.00268 0.00000 0.00000 -0.00103 0.00000 17 2S -0.05070 0.00000 0.00000 0.01014 -0.00045 18 2PX 0.00000 0.04958 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04958 0.00000 0.00000 20 2PZ 0.00692 0.00000 0.00000 0.05125 -0.00090 21 3S -0.12193 0.00000 0.00000 -0.04046 -0.00027 22 3PX 0.00000 0.04931 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04931 0.00000 0.00000 24 3PZ -0.03085 0.00000 0.00000 0.00626 -0.00073 25 4XX -0.00088 0.00000 0.00000 -0.00254 0.00003 26 4YY -0.00088 0.00000 0.00000 -0.00254 0.00001 27 4ZZ 0.00879 0.00000 0.00000 0.00837 -0.00015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00615 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00615 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00029 12 4ZZ -0.00022 0.00371 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00353 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00353 16 2 N 1S 0.00000 -0.00124 0.00000 0.00000 0.00000 17 2S -0.00045 0.01330 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00785 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00785 20 2PZ -0.00090 0.01007 0.00000 0.00000 0.00000 21 3S -0.00027 0.00718 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00299 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00299 24 3PZ -0.00073 0.00227 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00023 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00023 0.00000 0.00000 0.00000 27 4ZZ -0.00015 0.00104 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 0.00145 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 16 17 18 19 20 16 2 N 1S 2.07839 17 2S -0.04318 0.64708 18 2PX 0.00000 0.00000 0.34164 19 2PY 0.00000 0.00000 0.00000 0.34164 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58350 21 3S -0.03947 0.45712 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07101 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07101 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06809 25 4XX -0.00068 -0.00325 0.00000 0.00000 0.00000 26 4YY -0.00068 -0.00325 0.00000 0.00000 0.00000 27 4ZZ -0.00039 -0.00915 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 0.66293 22 3PX 0.00000 0.05472 23 3PY 0.00000 0.00000 0.05472 24 3PZ 0.00000 0.00000 0.00000 0.03534 25 4XX 0.00239 0.00000 0.00000 0.00000 0.00065 26 4YY 0.00239 0.00000 0.00000 0.00000 0.00022 27 4ZZ -0.02642 0.00000 0.00000 0.00000 -0.00049 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 0.00065 27 4ZZ -0.00049 0.00608 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00372 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00372 Gross orbital populations: 1 1 1 O 1S 1.99330 2 2S 1.03651 3 2PX 0.84010 4 2PY 0.84010 5 2PZ 0.95479 6 3S 0.90549 7 3PX 0.41548 8 3PY 0.41548 9 3PZ 0.25475 10 4XX -0.00165 11 4YY -0.00165 12 4ZZ 0.02107 13 4XY 0.00000 14 4XZ 0.01582 15 4YZ 0.01582 16 2 N 1S 1.99353 17 2S 1.04175 18 2PX 0.49997 19 2PY 0.49997 20 2PZ 0.86968 21 3S 0.84761 22 3PX 0.20843 23 3PY 0.20843 24 3PZ 0.08437 25 4XX -0.00639 26 4YY -0.00639 27 4ZZ 0.01321 28 4XY 0.00000 29 4XZ 0.02020 30 4YZ 0.02020 Condensed to atoms (all electrons): 1 2 1 O 7.315173 0.390252 2 N 0.390252 5.904324 Mulliken charges: 1 1 O 0.294576 2 N 0.705424 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.294576 2 N 0.705424 Electronic spatial extent (au): = 36.3826 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7184 Tot= 0.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1752 YY= -8.1752 ZZ= -6.9010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4247 YY= -0.4247 ZZ= 0.8494 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1367 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3701 YYYY= -5.3701 ZZZZ= -23.6346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.7900 XXZZ= -4.7272 YYZZ= -4.7272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.476096564258D+01 E-N=-3.468359444049D+02 KE= 1.276920693066D+02 Symmetry A1 KE= 1.186982716155D+02 Symmetry A2 KE=-5.651118264918D-51 Symmetry B1 KE= 4.496898845548D+00 Symmetry B2 KE= 4.496898845548D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.801413 29.040075 2 O -15.021492 21.979196 3 O -1.673236 2.805816 4 O -1.116813 3.036001 5 O -0.926583 2.248449 6 O -0.926583 2.248449 7 O -0.911300 2.488049 8 V -0.551240 2.680753 9 V -0.551240 2.680753 10 V -0.117092 3.417085 11 V 0.217055 2.248894 12 V 0.271657 2.334020 13 V 0.271657 2.334020 14 V 0.295981 1.991978 15 V 0.447286 2.384843 16 V 0.522084 3.066975 17 V 0.522084 3.066975 18 V 0.943691 2.505320 19 V 1.056066 2.826172 20 V 1.056066 2.826172 21 V 1.070140 2.615577 22 V 1.070140 2.615577 23 V 1.483711 3.040042 24 V 1.483711 3.040042 25 V 1.898479 4.217560 26 V 2.110906 3.768010 27 V 2.110906 3.768010 28 V 2.346373 5.022303 29 V 2.833164 8.821439 30 V 3.128661 9.716123 Total kinetic energy from orbitals= 1.276920693066D+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: NO+ Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99989 -19.62850 2 O 1 S Val( 2S) 1.80008 -1.44498 3 O 1 S Ryd( 3S) 0.00657 0.97426 4 O 1 S Ryd( 4S) 0.00004 2.72181 5 O 1 px Val( 2p) 1.30062 -0.78624 6 O 1 px Ryd( 3p) 0.00007 0.50574 7 O 1 py Val( 2p) 1.30062 -0.78624 8 O 1 py Ryd( 3p) 0.00007 0.50574 9 O 1 pz Val( 2p) 1.39430 -0.79734 10 O 1 pz Ryd( 3p) 0.00128 0.58998 11 O 1 dxy Ryd( 3d) 0.00000 1.28424 12 O 1 dxz Ryd( 3d) 0.00760 1.33387 13 O 1 dyz Ryd( 3d) 0.00760 1.33387 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.28424 15 O 1 dz2 Ryd( 3d) 0.00775 1.99444 16 N 2 S Cor( 1S) 1.99990 -14.89602 17 N 2 S Val( 2S) 1.76520 -1.17066 18 N 2 S Ryd( 3S) 0.01637 0.54570 19 N 2 S Ryd( 4S) 0.00003 2.81710 20 N 2 px Val( 2p) 0.68897 -0.66786 21 N 2 px Ryd( 3p) 0.00015 0.28408 22 N 2 py Val( 2p) 0.68897 -0.66786 23 N 2 py Ryd( 3p) 0.00015 0.28408 24 N 2 pz Val( 2p) 1.00226 -0.58374 25 N 2 pz Ryd( 3p) 0.00441 0.28674 26 N 2 dxy Ryd( 3d) 0.00000 1.26961 27 N 2 dxz Ryd( 3d) 0.00260 1.81329 28 N 2 dyz Ryd( 3d) 0.00260 1.81329 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.26961 30 N 2 dz2 Ryd( 3d) 0.00191 2.06055 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.17353 1.99989 5.79561 0.03097 7.82647 N 2 0.82647 1.99990 4.14538 0.02824 6.17353 ======================================================================= * Total * 1.00000 3.99979 9.94100 0.05921 14.00000 Natural Population -------------------------------------------------------- Core 3.99979 ( 99.9948% of 4) Valence 9.94100 ( 99.4100% of 10) Natural Minimal Basis 13.94079 ( 99.5770% of 14) Natural Rydberg Basis 0.05921 ( 0.4230% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.80)2p( 4.00)3S( 0.01)3d( 0.02) N 2 [core]2S( 1.77)2p( 2.38)3S( 0.02)3d( 0.01) 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 13.99636 0.00364 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99979 ( 99.995% of 4) Valence Lewis 9.99657 ( 99.966% of 10) ================== ============================ Total Lewis 13.99636 ( 99.974% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00364 ( 0.026% of 14) ================== ============================ Total non-Lewis 0.00364 ( 0.026% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - N 2 ( 65.41%) 0.8088* O 1 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 0.0000 0.0000 0.0000 0.0000 0.9971 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0762 0.0000 0.0000 0.0000 ( 34.59%) 0.5881* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - N 2 ( 65.41%) 0.8088* O 1 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0071 0.0000 0.0000 0.0000 0.0000 -0.0762 0.0000 0.0000 ( 34.59%) 0.5881* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0149 0.0000 0.0000 0.0000 0.0000 0.0613 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - N 2 ( 60.57%) 0.7782* O 1 s( 25.35%)p 2.92( 74.07%)d 0.02( 0.58%) 0.0000 -0.4991 0.0666 0.0007 0.0000 0.0000 0.0000 0.0000 0.8604 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.0762 ( 39.43%) 0.6280* N 2 s( 20.75%)p 3.81( 79.06%)d 0.01( 0.18%) 0.0000 -0.4347 0.1363 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.8878 0.0485 0.0000 0.0000 0.0000 0.0000 -0.0430 4. (1.99989) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99990) CR ( 1) N 2 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 6. (1.99758) LP ( 1) O 1 s( 75.06%)p 0.33( 24.91%)d 0.00( 0.03%) -0.0001 0.8661 0.0233 0.0002 0.0000 0.0000 0.0000 0.0000 0.4991 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0174 7. (1.99899) LP ( 1) N 2 s( 80.92%)p 0.24( 19.06%)d 0.00( 0.02%) -0.0001 0.8992 0.0260 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4363 -0.0151 0.0000 0.0000 0.0000 0.0000 -0.0150 8. (0.00110) RY*( 1) O 1 s( 13.69%)p 5.55( 76.00%)d 0.75( 10.31%) 0.0000 0.0212 0.3201 -0.1844 0.0000 0.0000 0.0000 0.0000 -0.0602 -0.8697 0.0000 0.0000 0.0000 0.0000 -0.3211 9. (0.00001) RY*( 2) O 1 s( 96.65%)p 0.03( 3.35%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 87.60%)p 0.14( 12.39%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 1.65%)p 5.64( 9.28%)d54.15( 89.08%) 18. (0.00251) RY*( 1) N 2 s( 15.74%)p 5.35( 84.25%)d 0.00( 0.01%) 0.0000 0.0458 0.3773 0.1138 0.0000 0.0000 0.0000 0.0000 0.0848 0.9139 0.0000 0.0000 0.0000 0.0000 0.0117 19. (0.00000) RY*( 2) N 2 s( 98.89%)p 0.01( 1.11%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 83.69%)p 0.19( 16.31%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) N 2 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 28. (0.00000) BD*( 1) O 1 - N 2 ( 34.59%) 0.5881* O 1 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) ( 65.41%) -0.8088* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 29. (0.00000) BD*( 2) O 1 - N 2 ( 34.59%) 0.5881* O 1 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) ( 65.41%) -0.8088* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 30. (0.00000) BD*( 3) O 1 - N 2 ( 39.43%) 0.6280* O 1 s( 25.35%)p 2.92( 74.07%)d 0.02( 0.58%) ( 60.57%) -0.7782* N 2 s( 20.75%)p 3.81( 79.06%)d 0.01( 0.18%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 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 4. CR ( 1) O 1 / 18. RY*( 1) N 2 2.25 19.99 0.190 5. CR ( 1) N 2 / 8. RY*( 1) O 1 1.26 15.76 0.126 6. LP ( 1) O 1 / 18. RY*( 1) N 2 3.51 1.67 0.068 7. LP ( 1) N 2 / 8. RY*( 1) O 1 1.72 1.99 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) O 1 - N 2 2.00000 -0.92658 2. BD ( 2) O 1 - N 2 2.00000 -0.92658 3. BD ( 3) O 1 - N 2 2.00000 -1.55127 4. CR ( 1) O 1 1.99989 -19.62886 18(v) 5. CR ( 1) N 2 1.99990 -14.89617 8(v) 6. LP ( 1) O 1 1.99758 -1.30810 18(v) 7. LP ( 1) N 2 1.99899 -1.13390 8(v) 8. RY*( 1) O 1 0.00110 0.86048 9. RY*( 2) O 1 0.00001 2.50488 10. RY*( 3) O 1 0.00000 0.50627 11. RY*( 4) O 1 0.00000 0.50627 12. RY*( 5) O 1 0.00000 0.76507 13. RY*( 6) O 1 0.00000 1.28424 14. RY*( 7) O 1 0.00000 1.33517 15. RY*( 8) O 1 0.00000 1.33517 16. RY*( 9) O 1 0.00000 1.28424 17. RY*( 10) O 1 0.00001 2.13655 18. RY*( 1) N 2 0.00251 0.35960 19. RY*( 2) N 2 0.00000 2.76648 20. RY*( 3) N 2 0.00000 0.28629 21. RY*( 4) N 2 0.00000 0.28629 22. RY*( 5) N 2 0.00000 0.49265 23. RY*( 6) N 2 0.00000 1.26961 24. RY*( 7) N 2 0.00000 1.80783 25. RY*( 8) N 2 0.00000 1.80783 26. RY*( 9) N 2 0.00000 1.26961 27. RY*( 10) N 2 0.00001 2.05247 28. BD*( 1) O 1 - N 2 0.00000 -0.52609 29. BD*( 2) O 1 - N 2 0.00000 -0.52609 30. BD*( 3) O 1 - N 2 0.00000 0.04947 ------------------------------- Total Lewis 13.99636 ( 99.9740%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00364 ( 0.0260%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 1.00000 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 8 -0.253951356 0.000000000 0.000000000 2 7 0.253951356 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.253951356 RMS 0.146618884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.253951356 RMS 0.253951356 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 1.06448 ITU= 0 Eigenvalues --- 1.06448 RFO step: Lambda=-5.74810866D-02 EMin= 1.06447563D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.02634684 Iteration 2 RMS(Cart)= 0.01863003 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 2.26162 -0.25395 0.00000 -0.22635 -0.22635 2.03528 Item Value Threshold Converged? Maximum Force 0.253951 0.000450 NO RMS Force 0.253951 0.000300 NO Maximum Displacement 0.113173 0.001800 NO RMS Displacement 0.160051 0.001200 NO Predicted change in Energy=-3.021300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.412830 1.037152 0.000000 2 7 0 -3.489852 1.037152 0.000000 --------------------------------------------------------------------- Stoichiometry NO(1+) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.502610 2 7 0 0.000000 0.000000 -0.574412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.3518380 58.3518380 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 27.5146769054 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= 1.02D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Molecular Modelling Workshops\Molecular Modelling First Year\kbarron_NO+_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 2.12D-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=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -129.529738507 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0103 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 8 -0.013106149 0.000000000 0.000000000 2 7 0.013106149 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013106149 RMS 0.007566839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013106149 RMS 0.013106149 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= -3.49D-02 DEPred=-3.02D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7904D-01 Trust test= 1.15D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.06405 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.06405 RFO step: Lambda= 0.00000000D+00 EMin= 1.06405377D+00 Quartic linear search produced a step of 0.03453. Iteration 1 RMS(Cart)= 0.00552642 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 2.03528 -0.01311 -0.00782 0.00000 -0.00782 2.02746 Item Value Threshold Converged? Maximum Force 0.013106 0.000450 NO RMS Force 0.013106 0.000300 NO Maximum Displacement 0.003908 0.001800 NO RMS Displacement 0.005526 0.001200 NO Predicted change in Energy=-6.993397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.414898 1.037152 0.000000 2 7 0 -3.487784 1.037152 0.000000 --------------------------------------------------------------------- Stoichiometry NO(1+) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.500680 2 7 0 0.000000 0.000000 -0.572206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.8025785 58.8025785 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 27.6207414489 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= 1.00D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Molecular Modelling Workshops\Molecular Modelling First Year\kbarron_NO+_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -129.529788988 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0101 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 8 0.000259923 0.000000000 0.000000000 2 7 -0.000259923 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259923 RMS 0.000150067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000259923 RMS 0.000259923 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.05D-05 DEPred=-6.99D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 8.4853D-01 2.3447D-02 Trust test= 7.22D-01 RLast= 7.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.71019 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.71019 RFO step: Lambda= 0.00000000D+00 EMin= 1.71019368D+00 Quartic linear search produced a step of -0.01914. Iteration 1 RMS(Cart)= 0.00010579 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 2.02746 0.00026 0.00015 0.00000 0.00015 2.02761 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000260 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.974729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.414898 1.037152 0.000000 2 7 0 -3.487784 1.037152 0.000000 --------------------------------------------------------------------- Stoichiometry NO(1+) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.500680 2 7 0 0.000000 0.000000 -0.572206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.8025785 58.8025785 ********************************************************************** 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) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.80577 -14.99939 -1.78405 -1.09902 -0.98595 Alpha occ. eigenvalues -- -0.98595 -0.92100 Alpha virt. eigenvalues -- -0.50265 -0.50265 0.00728 0.25582 0.25582 Alpha virt. eigenvalues -- 0.27866 0.32069 0.42726 0.52168 0.52168 Alpha virt. eigenvalues -- 1.01640 1.01640 1.02003 1.13894 1.13894 Alpha virt. eigenvalues -- 1.54302 1.54302 2.06107 2.22918 2.22918 Alpha virt. eigenvalues -- 2.50306 2.86772 3.22221 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.80577 -14.99939 -1.78405 -1.09902 -0.98595 1 1 O 1S 0.99289 -0.00018 -0.17903 -0.15227 0.00000 2 2S 0.02619 0.00045 0.40891 0.36919 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.55415 5 2PZ -0.00216 0.00068 -0.22743 0.38844 0.00000 6 3S 0.01393 -0.00436 0.26971 0.51326 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25776 9 3PZ -0.00221 0.00252 -0.06562 0.11293 0.00000 10 4XX -0.00796 0.00061 -0.00890 0.00727 0.00000 11 4YY -0.00796 0.00061 -0.00890 0.00727 0.00000 12 4ZZ -0.00673 -0.00146 0.02492 -0.03477 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 -0.04502 16 2 N 1S 0.00017 0.99306 -0.13428 0.14292 0.00000 17 2S 0.00022 0.03473 0.29772 -0.36350 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.41961 20 2PZ -0.00070 0.00351 0.24293 0.01291 0.00000 21 3S -0.00495 0.00575 0.06731 -0.35242 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.14288 24 3PZ -0.00284 0.00123 -0.00255 -0.01784 0.00000 25 4XX 0.00039 -0.00804 -0.01737 0.00150 0.00000 26 4YY 0.00039 -0.00804 -0.01737 0.00150 0.00000 27 4ZZ -0.00144 -0.00632 0.03252 0.01398 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 0.04869 6 7 8 9 10 O O V V V Eigenvalues -- -0.98595 -0.92100 -0.50265 -0.50265 0.00728 1 1 O 1S 0.00000 0.01772 0.00000 0.00000 0.10964 2 2S 0.00000 -0.03549 0.00000 0.00000 -0.32325 3 2PX 0.55415 0.00000 -0.50503 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.50503 0.00000 5 2PZ 0.00000 -0.38546 0.00000 0.00000 0.28210 6 3S 0.00000 -0.09363 0.00000 0.00000 -2.47756 7 3PX 0.25776 0.00000 -0.38950 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.38950 0.00000 9 3PZ 0.00000 -0.15133 0.00000 0.00000 1.30116 10 4XX 0.00000 -0.00579 0.00000 0.00000 0.01256 11 4YY 0.00000 -0.00579 0.00000 0.00000 0.01256 12 4ZZ 0.00000 0.00969 0.00000 0.00000 -0.04918 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04502 0.00000 -0.01379 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01379 0.00000 16 2 N 1S 0.00000 0.12064 0.00000 0.00000 -0.06634 17 2S 0.00000 -0.28327 0.00000 0.00000 0.01719 18 2PX 0.41961 0.00000 0.62618 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.62618 0.00000 20 2PZ 0.00000 0.50546 0.00000 0.00000 0.31420 21 3S 0.00000 -0.46260 0.00000 0.00000 2.57533 22 3PX 0.14288 0.00000 0.44207 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.44207 0.00000 24 3PZ 0.00000 0.12263 0.00000 0.00000 2.04897 25 4XX 0.00000 -0.01270 0.00000 0.00000 -0.01096 26 4YY 0.00000 -0.01270 0.00000 0.00000 -0.01096 27 4ZZ 0.00000 0.04301 0.00000 0.00000 -0.06096 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.04869 0.00000 -0.00868 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00868 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.25582 0.25582 0.27866 0.32069 0.42726 1 1 O 1S 0.00000 0.00000 -0.04109 -0.03971 -0.00535 2 2S 0.00000 0.00000 -0.25074 0.18440 -0.38376 3 2PX -0.23978 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23978 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.36149 -0.15443 -0.70105 6 3S 0.00000 0.00000 0.29770 -0.45962 0.21233 7 3PX 0.06298 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.06298 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.08150 -0.28661 1.35583 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-0.00070 -0.00305 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00993 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 0.68556 22 3PX 0.00000 0.04083 23 3PY 0.00000 0.00000 0.04083 24 3PZ 0.00000 0.00000 0.00000 0.03074 25 4XX 0.00554 0.00000 0.00000 0.00000 0.00106 26 4YY 0.00554 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03038 0.00000 0.00000 0.00000 -0.00069 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 0.00106 27 4ZZ -0.00069 0.00629 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00474 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00474 Gross orbital populations: 1 1 1 O 1S 1.99317 2 2S 1.01111 3 2PX 0.85224 4 2PY 0.85224 5 2PZ 1.03169 6 3S 0.89548 7 3PX 0.38480 8 3PY 0.38480 9 3PZ 0.21864 10 4XX -0.00259 11 4YY -0.00259 12 4ZZ 0.01651 13 4XY 0.00000 14 4XZ 0.02065 15 4YZ 0.02065 16 2 N 1S 1.99354 17 2S 1.00425 18 2PX 0.53237 19 2PY 0.53237 20 2PZ 0.94507 21 3S 0.83161 22 3PX 0.18178 23 3PY 0.18178 24 3PZ 0.06444 25 4XX -0.00557 26 4YY -0.00557 27 4ZZ 0.01078 28 4XY 0.00000 29 4XZ 0.02817 30 4YZ 0.02817 Condensed to atoms (all electrons): 1 2 1 O 7.195661 0.481139 2 N 0.481139 5.842060 Mulliken charges: 1 1 O 0.323199 2 N 0.676801 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.323199 2 N 0.676801 Electronic spatial extent (au): = 32.5162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4460 Tot= 0.4460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9076 YY= -7.9076 ZZ= -7.2790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2095 YY= -0.2095 ZZ= 0.4190 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2884 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2384 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.0164 YYYY= -5.0164 ZZZZ= -20.2462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6721 XXZZ= -4.0619 YYZZ= -4.0619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.762074144886D+01 E-N=-3.526893100577D+02 KE= 1.282372078728D+02 Symmetry A1 KE= 1.190906394543D+02 Symmetry A2 KE= 8.255043796216D-51 Symmetry B1 KE= 4.573284209232D+00 Symmetry B2 KE= 4.573284209233D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.805765 29.032960 2 O -14.999390 21.972241 3 O -1.784049 3.035409 4 O -1.099021 3.073904 5 O -0.985952 2.286642 6 O -0.985952 2.286642 7 O -0.921001 2.430806 8 V -0.502646 2.725799 9 V -0.502646 2.725799 10 V 0.007283 2.081529 11 V 0.255819 2.234390 12 V 0.255819 2.234390 13 V 0.278663 2.572030 14 V 0.320690 2.843375 15 V 0.427255 2.580291 16 V 0.521682 3.011073 17 V 0.521682 3.011073 18 V 1.016403 2.588120 19 V 1.016403 2.588120 20 V 1.020032 2.670995 21 V 1.138938 3.073178 22 V 1.138938 3.073178 23 V 1.543020 3.113840 24 V 1.543020 3.113840 25 V 2.061073 4.916713 26 V 2.229179 3.951152 27 V 2.229179 3.951152 28 V 2.503064 5.457082 29 V 2.867722 8.694470 30 V 3.222214 10.072487 Total kinetic energy from orbitals= 1.282372078728D+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: NO+ Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -19.57421 2 O 1 S Val( 2S) 1.72671 -1.43614 3 O 1 S Ryd( 3S) 0.01103 0.97757 4 O 1 S Ryd( 4S) 0.00002 2.92404 5 O 1 px Val( 2p) 1.28790 -0.79837 6 O 1 px Ryd( 3p) 0.00006 0.50020 7 O 1 py Val( 2p) 1.28790 -0.79837 8 O 1 py Ryd( 3p) 0.00006 0.50020 9 O 1 pz Val( 2p) 1.46169 -0.81660 10 O 1 pz Ryd( 3p) 0.00266 0.57481 11 O 1 dxy Ryd( 3d) 0.00000 1.25227 12 O 1 dxz Ryd( 3d) 0.01031 1.36026 13 O 1 dyz Ryd( 3d) 0.01031 1.36026 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.25227 15 O 1 dz2 Ryd( 3d) 0.01004 2.18630 16 N 2 S Cor( 1S) 1.99985 -14.82414 17 N 2 S Val( 2S) 1.68962 -1.12663 18 N 2 S Ryd( 3S) 0.02114 0.60304 19 N 2 S Ryd( 4S) 0.00011 2.72093 20 N 2 px Val( 2p) 0.69894 -0.64972 21 N 2 px Ryd( 3p) 0.00001 0.27257 22 N 2 py Val( 2p) 0.69894 -0.64972 23 N 2 py Ryd( 3p) 0.00001 0.27257 24 N 2 pz Val( 2p) 1.06916 -0.52803 25 N 2 pz Ryd( 3p) 0.00594 0.26527 26 N 2 dxy Ryd( 3d) 0.00000 1.30716 27 N 2 dxz Ryd( 3d) 0.00277 1.97208 28 N 2 dyz Ryd( 3d) 0.00277 1.97208 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.30716 30 N 2 dz2 Ryd( 3d) 0.00220 2.15257 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.19146 1.99983 5.76420 0.04451 7.80854 N 2 0.80854 1.99985 4.15666 0.03494 6.19146 ======================================================================= * Total * 1.00000 3.99968 9.92087 0.07945 14.00000 Natural Population -------------------------------------------------------- Core 3.99968 ( 99.9920% of 4) Valence 9.92087 ( 99.2087% of 10) Natural Minimal Basis 13.92055 ( 99.4325% of 14) Natural Rydberg Basis 0.07945 ( 0.5675% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.73)2p( 4.04)3S( 0.01)3d( 0.03) N 2 [core]2S( 1.69)2p( 2.47)3S( 0.02)3p( 0.01)3d( 0.01) 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 13.99205 0.00795 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99968 ( 99.992% of 4) Valence Lewis 9.99237 ( 99.924% of 10) ================== ============================ Total Lewis 13.99205 ( 99.943% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00795 ( 0.057% of 14) ================== ============================ Total non-Lewis 0.00795 ( 0.057% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - N 2 ( 64.91%) 0.8057* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.9960 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0891 0.0000 0.0000 0.0000 ( 35.09%) 0.5923* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - N 2 ( 64.91%) 0.8057* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9960 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0891 0.0000 0.0000 ( 35.09%) 0.5923* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0042 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - N 2 ( 60.67%) 0.7789* O 1 s( 34.59%)p 1.87( 64.72%)d 0.02( 0.69%) 0.0000 -0.5829 0.0784 0.0011 0.0000 0.0000 0.0000 0.0000 0.8040 -0.0271 0.0000 0.0000 0.0000 0.0000 -0.0831 ( 39.33%) 0.6271* N 2 s( 26.90%)p 2.71( 72.91%)d 0.01( 0.19%) 0.0000 -0.4970 0.1483 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.8526 0.0471 0.0000 0.0000 0.0000 0.0000 -0.0433 4. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99985) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99547) LP ( 1) O 1 s( 65.99%)p 0.51( 33.94%)d 0.00( 0.07%) -0.0002 0.8116 0.0342 0.0005 0.0000 0.0000 0.0000 0.0000 0.5826 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0263 7. (1.99691) LP ( 1) N 2 s( 74.99%)p 0.33( 24.97%)d 0.00( 0.04%) -0.0001 0.8653 0.0335 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.4991 -0.0253 0.0000 0.0000 0.0000 0.0000 -0.0187 8. (0.00321) RY*( 1) O 1 s( 38.63%)p 1.37( 52.90%)d 0.22( 8.48%) 0.0000 0.0348 0.6170 -0.0658 0.0000 0.0000 0.0000 0.0000 -0.0892 -0.7218 0.0000 0.0000 0.0000 0.0000 -0.2911 9. (0.00003) RY*( 2) O 1 s( 45.43%)p 0.15( 6.79%)d 1.05( 47.78%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 19.98%)p 2.08( 41.61%)d 1.92( 38.42%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) O 1 s( 95.38%)p 0.00( 0.05%)d 0.05( 4.57%) 18. (0.00468) RY*( 1) N 2 s( 36.52%)p 1.74( 63.48%)d 0.00( 0.01%) 0.0000 0.0628 0.5829 0.1465 0.0000 0.0000 0.0000 0.0000 0.1074 0.7895 0.0000 0.0000 0.0000 0.0000 0.0080 19. (0.00002) RY*( 2) N 2 s( 19.23%)p 0.42( 8.03%)d 3.78( 72.74%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 50.14%)p 0.61( 30.55%)d 0.39( 19.31%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 92.22%)p 0.00( 0.06%)d 0.08( 7.72%) 28. (0.00000) BD*( 1) O 1 - N 2 ( 35.09%) 0.5923* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) ( 64.91%) -0.8057* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 29. (0.00000) BD*( 2) O 1 - N 2 ( 35.09%) 0.5923* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) ( 64.91%) -0.8057* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 30. (0.00000) BD*( 3) O 1 - N 2 ( 39.33%) 0.6271* O 1 s( 34.59%)p 1.87( 64.72%)d 0.02( 0.69%) ( 60.67%) -0.7789* N 2 s( 26.90%)p 2.71( 72.91%)d 0.01( 0.19%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 4. CR ( 1) O 1 / 18. RY*( 1) N 2 3.60 20.08 0.240 5. CR ( 1) N 2 / 8. RY*( 1) O 1 2.18 15.63 0.165 6. LP ( 1) O 1 / 18. RY*( 1) N 2 6.83 1.79 0.099 7. LP ( 1) N 2 / 8. RY*( 1) O 1 4.72 1.91 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) O 1 - N 2 2.00000 -0.98595 2. BD ( 2) O 1 - N 2 2.00000 -0.98595 3. BD ( 3) O 1 - N 2 2.00000 -1.80646 4. CR ( 1) O 1 1.99983 -19.57482 18(v) 5. CR ( 1) N 2 1.99985 -14.82450 8(v) 6. LP ( 1) O 1 1.99547 -1.28149 18(v) 7. LP ( 1) N 2 1.99691 -1.11005 8(v) 8. RY*( 1) O 1 0.00321 0.80091 9. RY*( 2) O 1 0.00003 1.98391 10. RY*( 3) O 1 0.00000 0.50097 11. RY*( 4) O 1 0.00000 0.50097 12. RY*( 5) O 1 0.00000 1.09275 13. RY*( 6) O 1 0.00000 1.25227 14. RY*( 7) O 1 0.00000 1.36202 15. RY*( 8) O 1 0.00000 1.36202 16. RY*( 9) O 1 0.00000 1.25227 17. RY*( 10) O 1 0.00000 2.76670 18. RY*( 1) N 2 0.00468 0.50921 19. RY*( 2) N 2 0.00002 2.17635 20. RY*( 3) N 2 0.00000 0.27344 21. RY*( 4) N 2 0.00000 0.27344 22. RY*( 5) N 2 0.00000 0.74087 23. RY*( 6) N 2 0.00000 1.30716 24. RY*( 7) N 2 0.00000 1.96508 25. RY*( 8) N 2 0.00000 1.96508 26. RY*( 9) N 2 0.00000 1.30716 27. RY*( 10) N 2 0.00000 2.25849 28. BD*( 1) O 1 - N 2 0.00000 -0.45854 29. BD*( 2) O 1 - N 2 0.00000 -0.45854 30. BD*( 3) O 1 - N 2 0.00000 0.36690 ------------------------------- Total Lewis 13.99205 ( 99.9432%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00795 ( 0.0568%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RB3LYP|6-31G(d,p)|N1O1(1+)|KRB15|0 3-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||NO+ Optimisation||1,1|O,-2.4148978546,1. 03715169,0.|N,-3.4877844654,1.03715169,0.||Version=EM64W-G09RevD.01|St ate=1-SG|HF=-129.529789|RMSD=7.001e-009|RMSF=1.501e-004|Dipole=-0.1754 64,0.,0.|Quadrupole=0.3115525,-0.1557762,-0.1557762,0.,0.,0.|PG=C*V [C *(N1O1)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:54:03 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Molecular Modelling Workshops\Molecular Modelling First Year\kbarron_NO+_optf_pop.chk" ---------------- NO+ Optimisation ---------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.4148978546,1.03715169,0. N,0,-3.4877844654,1.03715169,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 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 8 0 -2.414898 1.037152 0.000000 2 7 0 -3.487784 1.037152 0.000000 --------------------------------------------------------------------- Stoichiometry NO(1+) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.500680 2 7 0 0.000000 0.000000 -0.572206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.8025785 58.8025785 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 27.6207414489 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= 1.00D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Molecular Modelling Workshops\Molecular Modelling First Year\kbarron_NO+_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -129.529788988 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0101 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=970387. 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= 9.18D+00 2.03D+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= 5.37D+00 9.64D-01. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 1.94D-02 4.76D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 1.35D-04 6.94D-03. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 8.73D-07 2.97D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 2.48D-09 2.04D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.31D-12 5.47D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.47D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 6.12 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) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. 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0.00000 0.00000 0.00000 0.04902 0.00000 20 2PZ -0.00334 0.04886 0.00000 0.00000 0.15385 21 3S 0.00343 -0.05807 0.00000 0.00000 -0.00966 22 3PX 0.00000 0.00000 0.03135 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03135 0.00000 24 3PZ 0.00055 -0.01238 0.00000 0.00000 0.00986 25 4XX 0.00001 -0.00109 0.00000 0.00000 -0.00207 26 4YY 0.00001 -0.00109 0.00000 0.00000 -0.00207 27 4ZZ -0.00190 0.01580 0.00000 0.00000 0.01505 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01444 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01444 0.00000 6 7 8 9 10 6 3S 0.69030 7 3PX 0.00000 0.13288 8 3PY 0.00000 0.00000 0.13288 9 3PZ 0.00000 0.00000 0.00000 0.07994 10 4XX 0.00246 0.00000 0.00000 0.00000 0.00046 11 4YY 0.00246 0.00000 0.00000 0.00000 0.00015 12 4ZZ -0.01695 0.00000 0.00000 0.00000 -0.00032 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 N 1S 0.00302 0.00000 0.00000 -0.00261 0.00001 17 2S -0.06070 0.00000 0.00000 0.02047 -0.00095 18 2PX 0.00000 0.05721 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05721 0.00000 0.00000 20 2PZ 0.01382 0.00000 0.00000 0.03313 -0.00164 21 3S -0.14510 0.00000 0.00000 -0.02904 -0.00030 22 3PX 0.00000 0.04439 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04439 0.00000 0.00000 24 3PZ -0.02714 0.00000 0.00000 -0.00058 -0.00079 25 4XX -0.00164 0.00000 0.00000 -0.00308 0.00009 26 4YY -0.00164 0.00000 0.00000 -0.00308 0.00003 27 4ZZ 0.01134 0.00000 0.00000 0.00602 -0.00024 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00705 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00705 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00046 12 4ZZ -0.00032 0.00394 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00405 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00405 16 2 N 1S 0.00001 -0.00231 0.00000 0.00000 0.00000 17 2S -0.00095 0.01691 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01172 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01172 20 2PZ -0.00164 0.00918 0.00000 0.00000 0.00000 21 3S -0.00030 0.00871 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00293 24 3PZ -0.00079 0.00146 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00033 0.00000 0.00000 0.00000 26 4YY 0.00009 -0.00033 0.00000 0.00000 0.00000 27 4ZZ -0.00024 0.00071 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 0.00194 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00194 16 17 18 19 20 16 2 N 1S 2.07835 17 2S -0.04072 0.60443 18 2PX 0.00000 0.00000 0.35215 19 2PY 0.00000 0.00000 0.00000 0.35215 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62936 21 3S -0.03764 0.43332 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06227 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06227 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06350 25 4XX -0.00070 -0.00305 0.00000 0.00000 0.00000 26 4YY -0.00070 -0.00305 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00993 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 0.68556 22 3PX 0.00000 0.04083 23 3PY 0.00000 0.00000 0.04083 24 3PZ 0.00000 0.00000 0.00000 0.03074 25 4XX 0.00554 0.00000 0.00000 0.00000 0.00106 26 4YY 0.00554 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03038 0.00000 0.00000 0.00000 -0.00069 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 0.00106 27 4ZZ -0.00069 0.00629 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00474 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00474 Gross orbital populations: 1 1 1 O 1S 1.99317 2 2S 1.01111 3 2PX 0.85224 4 2PY 0.85224 5 2PZ 1.03169 6 3S 0.89548 7 3PX 0.38480 8 3PY 0.38480 9 3PZ 0.21864 10 4XX -0.00259 11 4YY -0.00259 12 4ZZ 0.01651 13 4XY 0.00000 14 4XZ 0.02065 15 4YZ 0.02065 16 2 N 1S 1.99354 17 2S 1.00425 18 2PX 0.53237 19 2PY 0.53237 20 2PZ 0.94507 21 3S 0.83161 22 3PX 0.18178 23 3PY 0.18178 24 3PZ 0.06444 25 4XX -0.00557 26 4YY -0.00557 27 4ZZ 0.01078 28 4XY 0.00000 29 4XZ 0.02817 30 4YZ 0.02817 Condensed to atoms (all electrons): 1 2 1 O 7.195661 0.481139 2 N 0.481139 5.842060 Mulliken charges: 1 1 O 0.323199 2 N 0.676801 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.323199 2 N 0.676801 APT charges: 1 1 O 0.319844 2 N 0.680156 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.319844 2 N 0.680156 Electronic spatial extent (au): = 32.5162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4460 Tot= 0.4460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9076 YY= -7.9076 ZZ= -7.2790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2095 YY= -0.2095 ZZ= 0.4190 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2884 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2384 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.0164 YYYY= -5.0164 ZZZZ= -20.2462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6721 XXZZ= -4.0619 YYZZ= -4.0619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.762074144886D+01 E-N=-3.526893102701D+02 KE= 1.282372080133D+02 Symmetry A1 KE= 1.190906395376D+02 Symmetry A2 KE= 1.432204021428D-50 Symmetry B1 KE= 4.573284237830D+00 Symmetry B2 KE= 4.573284237830D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.805765 29.032960 2 O -14.999390 21.972241 3 O -1.784049 3.035409 4 O -1.099021 3.073904 5 O -0.985952 2.286642 6 O -0.985952 2.286642 7 O -0.921001 2.430806 8 V -0.502646 2.725799 9 V -0.502646 2.725799 10 V 0.007283 2.081529 11 V 0.255819 2.234390 12 V 0.255819 2.234390 13 V 0.278663 2.572030 14 V 0.320690 2.843375 15 V 0.427255 2.580291 16 V 0.521682 3.011073 17 V 0.521682 3.011073 18 V 1.016403 2.588120 19 V 1.016403 2.588120 20 V 1.020032 2.670995 21 V 1.138938 3.073178 22 V 1.138938 3.073178 23 V 1.543020 3.113840 24 V 1.543020 3.113840 25 V 2.061073 4.916713 26 V 2.229179 3.951152 27 V 2.229179 3.951152 28 V 2.503064 5.457082 29 V 2.867722 8.694470 30 V 3.222214 10.072487 Total kinetic energy from orbitals= 1.282372080133D+02 Exact polarizability: 4.698 0.000 4.698 0.000 0.000 8.958 Approx polarizability: 6.479 0.000 6.479 0.000 0.000 20.066 ******************************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: NO+ Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -19.57421 2 O 1 S Val( 2S) 1.72671 -1.43614 3 O 1 S Ryd( 3S) 0.01103 0.97757 4 O 1 S Ryd( 4S) 0.00002 2.92404 5 O 1 px Val( 2p) 1.28790 -0.79837 6 O 1 px Ryd( 3p) 0.00006 0.50020 7 O 1 py Val( 2p) 1.28790 -0.79837 8 O 1 py Ryd( 3p) 0.00006 0.50020 9 O 1 pz Val( 2p) 1.46169 -0.81660 10 O 1 pz Ryd( 3p) 0.00266 0.57481 11 O 1 dxy Ryd( 3d) 0.00000 1.25227 12 O 1 dxz Ryd( 3d) 0.01031 1.36026 13 O 1 dyz Ryd( 3d) 0.01031 1.36026 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.25227 15 O 1 dz2 Ryd( 3d) 0.01004 2.18630 16 N 2 S Cor( 1S) 1.99985 -14.82414 17 N 2 S Val( 2S) 1.68962 -1.12663 18 N 2 S Ryd( 3S) 0.02114 0.60304 19 N 2 S Ryd( 4S) 0.00011 2.72093 20 N 2 px Val( 2p) 0.69894 -0.64972 21 N 2 px Ryd( 3p) 0.00001 0.27257 22 N 2 py Val( 2p) 0.69894 -0.64972 23 N 2 py Ryd( 3p) 0.00001 0.27257 24 N 2 pz Val( 2p) 1.06916 -0.52803 25 N 2 pz Ryd( 3p) 0.00594 0.26527 26 N 2 dxy Ryd( 3d) 0.00000 1.30716 27 N 2 dxz Ryd( 3d) 0.00277 1.97208 28 N 2 dyz Ryd( 3d) 0.00277 1.97208 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.30716 30 N 2 dz2 Ryd( 3d) 0.00220 2.15257 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.19146 1.99983 5.76420 0.04451 7.80854 N 2 0.80854 1.99985 4.15666 0.03494 6.19146 ======================================================================= * Total * 1.00000 3.99968 9.92087 0.07945 14.00000 Natural Population -------------------------------------------------------- Core 3.99968 ( 99.9920% of 4) Valence 9.92087 ( 99.2087% of 10) Natural Minimal Basis 13.92055 ( 99.4325% of 14) Natural Rydberg Basis 0.07945 ( 0.5675% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.73)2p( 4.04)3S( 0.01)3d( 0.03) N 2 [core]2S( 1.69)2p( 2.47)3S( 0.02)3p( 0.01)3d( 0.01) 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 13.99205 0.00795 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99968 ( 99.992% of 4) Valence Lewis 9.99237 ( 99.924% of 10) ================== ============================ Total Lewis 13.99205 ( 99.943% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00795 ( 0.057% of 14) ================== ============================ Total non-Lewis 0.00795 ( 0.057% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - N 2 ( 64.91%) 0.8057* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.9960 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0891 0.0000 0.0000 0.0000 ( 35.09%) 0.5923* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - N 2 ( 64.91%) 0.8057* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9960 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0891 0.0000 0.0000 ( 35.09%) 0.5923* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0042 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - N 2 ( 60.67%) 0.7789* O 1 s( 34.59%)p 1.87( 64.72%)d 0.02( 0.69%) 0.0000 -0.5829 0.0784 0.0011 0.0000 0.0000 0.0000 0.0000 0.8040 -0.0271 0.0000 0.0000 0.0000 0.0000 -0.0831 ( 39.33%) 0.6271* N 2 s( 26.90%)p 2.71( 72.91%)d 0.01( 0.19%) 0.0000 -0.4970 0.1483 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.8526 0.0471 0.0000 0.0000 0.0000 0.0000 -0.0433 4. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99985) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99547) LP ( 1) O 1 s( 65.99%)p 0.51( 33.94%)d 0.00( 0.07%) -0.0002 0.8116 0.0342 0.0005 0.0000 0.0000 0.0000 0.0000 0.5826 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0263 7. (1.99691) LP ( 1) N 2 s( 74.99%)p 0.33( 24.97%)d 0.00( 0.04%) -0.0001 0.8653 0.0335 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.4991 -0.0253 0.0000 0.0000 0.0000 0.0000 -0.0187 8. (0.00321) RY*( 1) O 1 s( 38.63%)p 1.37( 52.90%)d 0.22( 8.48%) 0.0000 0.0348 0.6170 -0.0658 0.0000 0.0000 0.0000 0.0000 -0.0892 -0.7218 0.0000 0.0000 0.0000 0.0000 -0.2911 9. (0.00003) RY*( 2) O 1 s( 45.43%)p 0.15( 6.79%)d 1.05( 47.78%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 19.98%)p 2.08( 41.61%)d 1.92( 38.42%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) O 1 s( 95.38%)p 0.00( 0.05%)d 0.05( 4.57%) 18. (0.00468) RY*( 1) N 2 s( 36.52%)p 1.74( 63.48%)d 0.00( 0.01%) 0.0000 0.0628 0.5829 0.1465 0.0000 0.0000 0.0000 0.0000 0.1074 0.7895 0.0000 0.0000 0.0000 0.0000 0.0080 19. (0.00002) RY*( 2) N 2 s( 19.23%)p 0.42( 8.03%)d 3.78( 72.74%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 50.14%)p 0.61( 30.55%)d 0.39( 19.31%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 92.22%)p 0.00( 0.06%)d 0.08( 7.72%) 28. (0.00000) BD*( 1) O 1 - N 2 ( 35.09%) 0.5923* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) ( 64.91%) -0.8057* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 29. (0.00000) BD*( 2) O 1 - N 2 ( 35.09%) 0.5923* O 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) ( 64.91%) -0.8057* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 30. (0.00000) BD*( 3) O 1 - N 2 ( 39.33%) 0.6271* O 1 s( 34.59%)p 1.87( 64.72%)d 0.02( 0.69%) ( 60.67%) -0.7789* N 2 s( 26.90%)p 2.71( 72.91%)d 0.01( 0.19%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 4. CR ( 1) O 1 / 18. RY*( 1) N 2 3.60 20.08 0.240 5. CR ( 1) N 2 / 8. RY*( 1) O 1 2.18 15.63 0.165 6. LP ( 1) O 1 / 18. RY*( 1) N 2 6.83 1.79 0.099 7. LP ( 1) N 2 / 8. RY*( 1) O 1 4.72 1.91 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) O 1 - N 2 2.00000 -0.98595 2. BD ( 2) O 1 - N 2 2.00000 -0.98595 3. BD ( 3) O 1 - N 2 2.00000 -1.80646 4. CR ( 1) O 1 1.99983 -19.57482 18(v) 5. CR ( 1) N 2 1.99985 -14.82450 8(v) 6. LP ( 1) O 1 1.99547 -1.28149 18(v) 7. LP ( 1) N 2 1.99691 -1.11005 8(v) 8. RY*( 1) O 1 0.00321 0.80091 9. RY*( 2) O 1 0.00003 1.98391 10. RY*( 3) O 1 0.00000 0.50097 11. RY*( 4) O 1 0.00000 0.50097 12. RY*( 5) O 1 0.00000 1.09275 13. RY*( 6) O 1 0.00000 1.25227 14. RY*( 7) O 1 0.00000 1.36202 15. RY*( 8) O 1 0.00000 1.36202 16. RY*( 9) O 1 0.00000 1.25227 17. RY*( 10) O 1 0.00000 2.76670 18. RY*( 1) N 2 0.00468 0.50921 19. RY*( 2) N 2 0.00002 2.17635 20. RY*( 3) N 2 0.00000 0.27344 21. RY*( 4) N 2 0.00000 0.27344 22. RY*( 5) N 2 0.00000 0.74087 23. RY*( 6) N 2 0.00000 1.30716 24. RY*( 7) N 2 0.00000 1.96508 25. RY*( 8) N 2 0.00000 1.96508 26. RY*( 9) N 2 0.00000 1.30716 27. RY*( 10) N 2 0.00000 2.25849 28. BD*( 1) O 1 - N 2 0.00000 -0.45854 29. BD*( 2) O 1 - N 2 0.00000 -0.45854 30. BD*( 3) O 1 - N 2 0.00000 0.36690 ------------------------------- Total Lewis 13.99205 ( 99.9432%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00795 ( 0.0568%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 1.00000 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 --- -20.9609 -20.9609 -0.0008 -0.0008 -0.0006 2480.0596 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1247207 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 -- 2480.0596 Red. masses -- 14.8673 Frc consts -- 53.8775 IR Inten -- 28.5056 Atom AN X Y Z 1 8 0.00 0.00 0.66 2 7 0.00 0.00 -0.75 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 29.99799 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.69153 30.69153 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) 2.82208 Rotational constant (GHZ): 58.802579 Zero-point vibrational energy 14834.1 (Joules/Mol) 3.54542 (Kcal/Mol) Vibrational temperatures: 3568.25 (Kelvin) Zero-point correction= 0.005650 (Hartree/Particle) Thermal correction to Energy= 0.008011 Thermal correction to Enthalpy= 0.008955 Thermal correction to Gibbs Free Energy= -0.013556 Sum of electronic and zero-point Energies= -129.524139 Sum of electronic and thermal Energies= -129.521778 Sum of electronic and thermal Enthalpies= -129.520834 Sum of electronic and thermal Free Energies= -129.543345 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.027 4.970 47.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.129 Rotational 0.592 1.987 11.248 Vibrational 3.545 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.171851D+07 6.235152 14.356969 Total V=0 0.682280D+09 8.833962 20.340950 Vib (Bot) 0.251879D-02 -2.598807 -5.983975 Vib (V=0) 0.100001D+01 0.000003 0.000006 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.645793D+07 6.810093 15.680820 Rotational 0.105649D+03 2.023866 4.660124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000259891 0.000000000 0.000000000 2 7 -0.000259891 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259891 RMS 0.000150048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259891 RMS 0.000259891 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 1.73792 ITU= 0 Eigenvalues --- 1.73792 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010574 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 2.02746 0.00026 0.00000 0.00015 0.00015 2.02761 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000260 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.943226D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|6-31G(d,p)|N1O1(1+)|KRB15|0 3-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||NO+ Optimisation||1,1|O,-2.4148978546,1.03715169,0.|N, -3.4877844654,1.03715169,0.||Version=EM64W-G09RevD.01|State=1-SG|HF=-1 29.529789|RMSD=1.138e-009|RMSF=1.500e-004|ZeroPoint=0.00565|Thermal=0. 0080105|Dipole=-0.175464,0.,0.|DipoleDeriv=0.0659534,0.,0.,0.,0.446788 9,0.,0.,0.,0.4467889,0.9340466,0.,0.,0.,0.5532111,0.,0.,0.,0.5532111|P olar=8.9581929,0.,4.6978951,0.,0.,4.6978951|PG=C*V [C*(N1O1)]|NImag=0| |1.73791635,0.,-0.00012414,0.,0.,-0.00012414,-1.73791635,0.,0.,1.73791 635,0.,0.00012414,0.,0.,-0.00012414,0.,0.,0.00012414,0.,0.,-0.00012414 ||-0.00025989,0.,0.,0.00025989,0.,0.|||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:54:11 2016.