Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5468. 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 24-Feb-2016 ****************************************** %chk=H:\First year labs\O2 optimisation.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; --------------- O2 Optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -3.74281 1.96486 0. O -2.74281 1.96486 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 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 -3.742812 1.964856 0.000000 2 8 0 -2.742812 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.500000 2 8 0 0.000000 0.000000 -0.500000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.1924604 63.1924604 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8673413498 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 4.56D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.70D-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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -150.138030199 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 1.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.28433 -19.28304 -1.49365 -0.72882 -0.61759 Alpha occ. eigenvalues -- -0.60160 -0.56015 -0.15886 Alpha virt. eigenvalues -- -0.08584 0.48763 0.66967 0.74879 0.77034 Alpha virt. eigenvalues -- 0.78384 0.86026 0.92161 0.93186 1.42678 Alpha virt. eigenvalues -- 1.45075 1.45253 1.65308 1.68620 2.03976 Alpha virt. eigenvalues -- 2.04178 2.71787 2.74505 2.77391 2.96251 Alpha virt. eigenvalues -- 3.25326 3.65939 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.28433 -19.28304 -1.49365 -0.72882 -0.61759 1 1 O 1S 0.70215 0.70198 -0.15813 -0.15731 0.00000 2 2S 0.01982 0.01901 0.34652 0.36045 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46533 5 2PZ -0.00158 -0.00284 -0.24234 0.19636 0.00000 6 3S 0.00506 0.01598 0.16636 0.49865 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22646 9 3PZ 0.00064 -0.00484 -0.03949 0.06123 0.00000 10 4XX -0.00497 -0.00623 -0.01584 -0.00099 0.00000 11 4YY -0.00499 -0.00629 -0.00722 0.00755 0.00000 12 4ZZ -0.00570 -0.00331 0.03389 -0.02773 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 -0.04684 16 2 O 1S 0.70215 -0.70198 -0.15813 0.15731 0.00000 17 2S 0.01982 -0.01901 0.34652 -0.36045 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.46533 20 2PZ 0.00158 -0.00284 0.24234 0.19636 0.00000 21 3S 0.00506 -0.01598 0.16636 -0.49865 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22646 24 3PZ -0.00064 -0.00484 0.03949 0.06123 0.00000 25 4XX -0.00497 0.00623 -0.01584 0.00099 0.00000 26 4YY -0.00499 0.00629 -0.00722 -0.00755 0.00000 27 4ZZ -0.00570 0.00331 0.03389 0.02773 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 0.04684 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.60160 -0.56015 -0.15886 -0.08584 0.48763 1 1 O 1S 0.00000 -0.06665 0.00000 0.00000 -0.09613 2 2S 0.00000 0.12333 0.00000 0.00000 0.31082 3 2PX 0.47192 0.00000 0.54253 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.53127 0.00000 5 2PZ 0.00000 0.45974 0.00000 0.00000 -0.23226 6 3S 0.00000 0.34080 0.00000 0.00000 3.38342 7 3PX 0.22226 0.00000 0.48412 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.50548 0.00000 9 3PZ 0.00000 0.18799 0.00000 0.00000 -2.40342 10 4XX 0.00000 0.00137 0.00000 0.00000 0.00263 11 4YY 0.00000 0.00614 0.00000 0.00000 0.01096 12 4ZZ 0.00000 -0.03448 0.00000 0.00000 0.10489 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04122 0.00000 0.00723 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00644 0.00000 16 2 O 1S 0.00000 -0.06665 0.00000 0.00000 0.09613 17 2S 0.00000 0.12333 0.00000 0.00000 -0.31082 18 2PX 0.47192 0.00000 -0.54253 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.53127 0.00000 20 2PZ 0.00000 -0.45974 0.00000 0.00000 -0.23226 21 3S 0.00000 0.34080 0.00000 0.00000 -3.38342 22 3PX 0.22226 0.00000 -0.48412 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.50548 0.00000 24 3PZ 0.00000 -0.18799 0.00000 0.00000 -2.40342 25 4XX 0.00000 0.00137 0.00000 0.00000 -0.00263 26 4YY 0.00000 0.00614 0.00000 0.00000 -0.01096 27 4ZZ 0.00000 -0.03448 0.00000 0.00000 -0.10489 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.04122 0.00000 0.00723 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00644 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.66967 0.74879 0.77034 0.78384 0.86026 1 1 O 1S -0.02164 0.00000 0.00000 0.01940 0.07288 2 2S -0.88422 0.00000 0.00000 -0.13186 0.24986 3 2PX 0.00000 0.00000 -0.59978 0.00000 0.00000 4 2PY 0.00000 -0.60165 0.00000 0.00000 0.00000 5 2PZ -0.06683 0.00000 0.00000 -0.50048 0.67719 6 3S 1.27300 0.00000 0.00000 0.48715 -0.34412 7 3PX 0.00000 0.00000 0.62510 0.00000 0.00000 8 3PY 0.00000 0.62364 0.00000 0.00000 0.00000 9 3PZ -0.25811 0.00000 0.00000 0.89102 -0.58756 10 4XX -0.25701 0.00000 0.00000 -0.08897 0.04833 11 4YY -0.24198 0.00000 0.00000 -0.10549 0.04009 12 4ZZ -0.36383 0.00000 0.00000 0.00263 0.42387 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.10720 0.00000 0.00000 15 4YZ 0.00000 0.10921 0.00000 0.00000 0.00000 16 2 O 1S -0.02164 0.00000 0.00000 0.01940 -0.07288 17 2S -0.88422 0.00000 0.00000 -0.13186 -0.24986 18 2PX 0.00000 0.00000 -0.59978 0.00000 0.00000 19 2PY 0.00000 -0.60165 0.00000 0.00000 0.00000 20 2PZ 0.06683 0.00000 0.00000 0.50048 0.67719 21 3S 1.27300 0.00000 0.00000 0.48715 0.34412 22 3PX 0.00000 0.00000 0.62510 0.00000 0.00000 23 3PY 0.00000 0.62364 0.00000 0.00000 0.00000 24 3PZ 0.25811 0.00000 0.00000 -0.89102 -0.58756 25 4XX -0.25701 0.00000 0.00000 -0.08897 -0.04833 26 4YY -0.24198 0.00000 0.00000 -0.10549 -0.04009 27 4ZZ -0.36383 0.00000 0.00000 0.00263 -0.42387 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.10720 0.00000 0.00000 30 4YZ 0.00000 -0.10921 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.92161 0.93186 1.42678 1.45075 1.45253 1 1 O 1S 0.00000 0.00000 -0.05173 0.00000 0.00542 2 2S 0.00000 0.00000 -1.39030 0.00000 0.00733 3 2PX 0.00000 -0.62809 0.00000 0.00000 0.00000 4 2PY -0.63726 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.21143 0.00000 -0.00943 6 3S 0.00000 0.00000 7.83299 0.00000 -0.03074 7 3PX 0.00000 1.25110 0.00000 0.00000 0.00000 8 3PY 1.24308 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -3.46575 0.00000 0.02273 10 4XX 0.00000 0.00000 -0.38910 0.00000 -0.53423 11 4YY 0.00000 0.00000 -0.38269 0.00000 0.56541 12 4ZZ 0.00000 0.00000 -0.10762 0.00000 0.00775 13 4XY 0.00000 0.00000 0.00000 0.63508 0.00000 14 4XZ 0.00000 -0.09269 0.00000 0.00000 0.00000 15 4YZ -0.09394 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.05173 0.00000 0.00542 17 2S 0.00000 0.00000 1.39030 0.00000 0.00733 18 2PX 0.00000 0.62809 0.00000 0.00000 0.00000 19 2PY 0.63726 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.21143 0.00000 0.00943 21 3S 0.00000 0.00000 -7.83299 0.00000 -0.03074 22 3PX 0.00000 -1.25110 0.00000 0.00000 0.00000 23 3PY -1.24308 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -3.46575 0.00000 -0.02273 25 4XX 0.00000 0.00000 0.38910 0.00000 -0.53423 26 4YY 0.00000 0.00000 0.38269 0.00000 0.56541 27 4ZZ 0.00000 0.00000 0.10762 0.00000 0.00775 28 4XY 0.00000 0.00000 0.00000 0.63508 0.00000 29 4XZ 0.00000 -0.09269 0.00000 0.00000 0.00000 30 4YZ -0.09394 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.65308 1.68620 2.03976 2.04178 2.71787 1 1 O 1S 0.00000 0.00000 0.00000 0.00552 -0.20108 2 2S 0.00000 0.00000 0.00000 0.00301 -0.48950 3 2PX 0.00000 0.29275 0.00000 0.00000 0.00000 4 2PY 0.29940 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00958 0.36149 6 3S 0.00000 0.00000 0.00000 -0.15242 1.10753 7 3PX 0.00000 -0.05381 0.00000 0.00000 0.00000 8 3PY -0.05330 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.06363 -0.68586 10 4XX 0.00000 0.00000 0.00000 -0.68418 -0.96046 11 4YY 0.00000 0.00000 0.00000 0.72021 -0.94836 12 4ZZ 0.00000 0.00000 0.00000 -0.00027 0.35079 13 4XY 0.00000 0.00000 0.81094 0.00000 0.00000 14 4XZ 0.00000 0.59869 0.00000 0.00000 0.00000 15 4YZ 0.59791 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 -0.00552 -0.20108 17 2S 0.00000 0.00000 0.00000 -0.00301 -0.48950 18 2PX 0.00000 0.29275 0.00000 0.00000 0.00000 19 2PY 0.29940 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00958 -0.36149 21 3S 0.00000 0.00000 0.00000 0.15242 1.10753 22 3PX 0.00000 -0.05381 0.00000 0.00000 0.00000 23 3PY -0.05330 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.06363 0.68586 25 4XX 0.00000 0.00000 0.00000 0.68418 -0.96046 26 4YY 0.00000 0.00000 0.00000 -0.72021 -0.94836 27 4ZZ 0.00000 0.00000 0.00000 0.00027 0.35079 28 4XY 0.00000 0.00000 -0.81094 0.00000 0.00000 29 4XZ 0.00000 -0.59869 0.00000 0.00000 0.00000 30 4YZ -0.59791 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.74505 2.77391 2.96251 3.25326 3.65939 1 1 O 1S 0.00000 0.00000 0.02965 0.19830 -0.38059 2 2S 0.00000 0.00000 0.33726 -0.89668 -0.22875 3 2PX 0.00000 -0.25832 0.00000 0.00000 0.00000 4 2PY -0.25925 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.00773 0.22709 0.24525 6 3S 0.00000 0.00000 3.98734 -1.04235 6.12666 7 3PX 0.00000 -0.72889 0.00000 0.00000 0.00000 8 3PY -0.72811 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.28416 -0.22405 -1.89632 10 4XX 0.00000 0.00000 -0.43063 0.56512 -1.33371 11 4YY 0.00000 0.00000 -0.41854 0.55911 -1.32059 12 4ZZ 0.00000 0.00000 1.44906 1.22821 -1.03633 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.25997 0.00000 0.00000 0.00000 15 4YZ 1.25988 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.02965 0.19830 0.38059 17 2S 0.00000 0.00000 -0.33726 -0.89668 0.22875 18 2PX 0.00000 0.25832 0.00000 0.00000 0.00000 19 2PY 0.25925 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.00773 -0.22709 0.24525 21 3S 0.00000 0.00000 -3.98734 -1.04235 -6.12666 22 3PX 0.00000 0.72889 0.00000 0.00000 0.00000 23 3PY 0.72811 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.28416 0.22405 -1.89632 25 4XX 0.00000 0.00000 0.43063 0.56512 1.33371 26 4YY 0.00000 0.00000 0.41854 0.55911 1.32059 27 4ZZ 0.00000 0.00000 -1.44906 1.22821 1.03633 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.25997 0.00000 0.00000 0.00000 30 4YZ 1.25988 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07996 2 2S -0.18491 0.53194 3 2PX 0.00000 0.00000 1.03410 4 2PY 0.00000 0.00000 0.00000 0.43306 5 2PZ -0.05263 0.08684 0.00000 0.00000 0.61731 6 3S -0.22538 0.55965 0.00000 0.00000 0.42844 7 3PX 0.00000 0.00000 0.73508 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21076 0.00000 9 3PZ -0.03773 0.06298 0.00000 0.00000 0.21606 10 4XX -0.01059 -0.01179 0.00000 0.00000 0.00860 11 4YY -0.01674 0.00152 0.00000 0.00000 0.01216 12 4ZZ -0.01004 -0.00536 0.00000 0.00000 -0.05898 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03106 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04359 0.00000 16 2 O 1S 0.00989 -0.01148 0.00000 0.00000 0.07891 17 2S -0.01148 0.01079 0.00000 0.00000 -0.19606 18 2PX 0.00000 0.00000 -0.14325 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.43306 0.00000 20 2PZ -0.07891 0.19606 0.00000 0.00000 -0.46305 21 3S 0.04351 -0.16052 0.00000 0.00000 0.03697 22 3PX 0.00000 0.00000 -0.31552 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21076 0.00000 24 3PZ -0.01438 0.02493 0.00000 0.00000 -0.16792 25 4XX 0.00628 -0.00989 0.00000 0.00000 0.00931 26 4YY 0.00566 -0.00889 0.00000 0.00000 0.00616 27 4ZZ -0.01820 0.03487 0.00000 0.00000 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0.00318 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 -0.00329 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00439 16 17 18 19 20 16 2 O 1S 2.07996 17 2S -0.18491 0.53194 18 2PX 0.00000 0.00000 1.03410 19 2PY 0.00000 0.00000 0.00000 0.43306 20 2PZ 0.05263 -0.08684 0.00000 0.00000 0.61731 21 3S -0.22538 0.55965 0.00000 0.00000 -0.42844 22 3PX 0.00000 0.00000 0.73508 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21076 0.00000 24 3PZ 0.03773 -0.06298 0.00000 0.00000 0.21606 25 4XX -0.01059 -0.01179 0.00000 0.00000 -0.00860 26 4YY -0.01674 0.00152 0.00000 0.00000 -0.01216 27 4ZZ -0.01004 -0.00536 0.00000 0.00000 0.05898 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03106 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04359 0.00000 21 22 23 24 25 21 3S 0.78550 22 3PX 0.00000 0.56754 23 3PY 0.00000 0.00000 0.10257 24 3PZ -0.17591 0.00000 0.00000 0.08134 25 4XX -0.00557 0.00000 0.00000 -0.00170 0.00063 26 4YY 0.00906 0.00000 0.00000 -0.00386 0.00036 27 4ZZ -0.04004 0.00000 0.00000 0.01901 -0.00102 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01132 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02121 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00042 27 4ZZ -0.00123 0.00630 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00350 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00439 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07996 2 2S -0.04321 0.53194 3 2PX 0.00000 0.00000 1.03410 4 2PY 0.00000 0.00000 0.00000 0.43306 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61731 6 3S -0.03770 0.42737 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.36866 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10570 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10836 10 4XX -0.00036 -0.00645 0.00000 0.00000 0.00000 11 4YY -0.00056 0.00083 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.00293 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00020 0.00000 0.00000 -0.00308 17 2S -0.00020 0.00207 0.00000 0.00000 0.05217 18 2PX 0.00000 0.00000 -0.01512 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04571 0.00000 20 2PZ -0.00308 0.05217 0.00000 0.00000 0.14687 21 3S 0.00286 -0.05794 0.00000 0.00000 -0.00836 22 3PX 0.00000 0.00000 -0.07266 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04854 0.00000 24 3PZ -0.00180 0.01375 0.00000 0.00000 0.02145 25 4XX 0.00002 -0.00112 0.00000 0.00000 -0.00122 26 4YY 0.00001 -0.00101 0.00000 0.00000 -0.00081 27 4ZZ -0.00259 0.01831 0.00000 0.00000 0.01475 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01509 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01407 0.00000 6 7 8 9 10 6 3S 0.78550 7 3PX 0.00000 0.56754 8 3PY 0.00000 0.00000 0.10257 9 3PZ 0.00000 0.00000 0.00000 0.08134 10 4XX -0.00390 0.00000 0.00000 0.00000 0.00063 11 4YY 0.00633 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02799 0.00000 0.00000 0.00000 -0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00286 0.00000 0.00000 -0.00180 0.00002 17 2S -0.05794 0.00000 0.00000 0.01375 -0.00112 18 2PX 0.00000 -0.07266 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04854 0.00000 0.00000 20 2PZ -0.00836 0.00000 0.00000 0.02145 -0.00122 21 3S -0.12975 0.00000 0.00000 -0.03280 -0.00109 22 3PX 0.00000 -0.22843 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06333 0.00000 0.00000 24 3PZ -0.03280 0.00000 0.00000 -0.00146 -0.00091 25 4XX -0.00109 0.00000 0.00000 -0.00091 0.00011 26 4YY -0.00190 0.00000 0.00000 -0.00094 0.00002 27 4ZZ 0.00782 0.00000 0.00000 0.00498 -0.00037 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00739 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00619 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ -0.00041 0.00630 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00350 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00439 16 2 O 1S 0.00001 -0.00259 0.00000 0.00000 0.00000 17 2S -0.00101 0.01831 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01509 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01407 20 2PZ -0.00081 0.01475 0.00000 0.00000 0.00000 21 3S -0.00190 0.00782 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00739 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00619 24 3PZ -0.00094 0.00498 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00037 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00015 0.00138 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 0.00147 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 16 17 18 19 20 16 2 O 1S 2.07996 17 2S -0.04321 0.53194 18 2PX 0.00000 0.00000 1.03410 19 2PY 0.00000 0.00000 0.00000 0.43306 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61731 21 3S -0.03770 0.42737 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.36866 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10570 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10836 25 4XX -0.00036 -0.00645 0.00000 0.00000 0.00000 26 4YY -0.00056 0.00083 0.00000 0.00000 0.00000 27 4ZZ -0.00034 -0.00293 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 0.78550 22 3PX 0.00000 0.56754 23 3PY 0.00000 0.00000 0.10257 24 3PZ 0.00000 0.00000 0.00000 0.08134 25 4XX -0.00390 0.00000 0.00000 0.00000 0.00063 26 4YY 0.00633 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02799 0.00000 0.00000 0.00000 -0.00034 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 0.00042 27 4ZZ -0.00041 0.00630 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00350 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00439 Gross orbital populations: 1 1 1 O 1S 1.99301 2 2S 0.93357 3 2PX 1.33006 4 2PY 0.64707 5 2PZ 0.94744 6 3S 0.92846 7 3PX 0.64249 8 3PY 0.32633 9 3PZ 0.19196 10 4XX -0.01484 11 4YY 0.00197 12 4ZZ 0.01843 13 4XY 0.00000 14 4XZ 0.02745 15 4YZ 0.02660 16 2 O 1S 1.99301 17 2S 0.93357 18 2PX 1.33006 19 2PY 0.64707 20 2PZ 0.94744 21 3S 0.92846 22 3PX 0.64249 23 3PY 0.32633 24 3PZ 0.19196 25 4XX -0.01484 26 4YY 0.00197 27 4ZZ 0.01843 28 4XY 0.00000 29 4XZ 0.02745 30 4YZ 0.02660 Condensed to atoms (all electrons): 1 2 1 O 8.034934 -0.034934 2 O -0.034934 8.034934 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 36.2013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3558 YY= -8.5329 ZZ= -10.5904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5295 YY= 1.2935 ZZ= -0.7640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.9090 YYYY= -5.1015 ZZZZ= -21.4582 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0017 XXZZ= -5.4073 YYZZ= -4.1775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.386734134976D+01 E-N=-4.228146014273D+02 KE= 1.502619944754D+02 Symmetry AG KE= 7.021140331923D+01 Symmetry B1G KE= 3.968129723174D-34 Symmetry B2G KE= 6.081379618398D+00 Symmetry B3G KE= 6.183424568044D-32 Symmetry AU KE= 1.070755210952D-33 Symmetry B1U KE= 6.450384263370D+01 Symmetry B2U KE= 4.695730293352D+00 Symmetry B3U KE= 4.769638610746D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.284332 29.024994 2 (SGU)--O -19.283041 29.025652 3 (SGG)--O -1.493654 3.334296 4 (SGU)--O -0.728818 3.226269 5 (PIU)--O -0.617590 2.347865 6 (PIU)--O -0.601597 2.384819 7 (SGG)--O -0.560149 2.746411 8 (PIG)--O -0.158865 3.040690 9 (PIG)--V -0.085838 2.960763 10 (SGU)--V 0.487629 2.363704 11 (SGG)--V 0.669669 1.758273 12 (PIU)--V 0.748789 2.969342 13 (PIU)--V 0.770344 2.949417 14 (SGG)--V 0.783843 2.424820 15 (SGU)--V 0.860262 4.476663 16 (PIG)--V 0.921609 3.276699 17 (PIG)--V 0.931863 3.198965 18 (SGU)--V 1.426783 3.008261 19 (DLTG)--V 1.450750 2.579058 20 (DLTG)--V 1.452532 2.579697 21 (PIU)--V 1.653079 3.306855 22 (PIU)--V 1.686202 3.289825 23 (DLTU)--V 2.039757 3.160244 24 (DLTU)--V 2.041782 3.161779 25 (SGG)--V 2.717867 5.227938 26 (PIG)--V 2.745048 4.108856 27 (PIG)--V 2.773912 4.106663 28 (SGU)--V 2.962514 6.553943 29 (SGG)--V 3.253260 8.102095 30 (SGU)--V 3.659386 10.320649 Total kinetic energy from orbitals= 1.502619944754D+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: O2 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 -19.04169 2 O 1 S Val( 2S) 1.66369 -0.90440 3 O 1 S Ryd( 3S) 0.02312 1.08197 4 O 1 S Ryd( 4S) 0.00001 3.28595 5 O 1 px Val( 2p) 1.97607 -0.36452 6 O 1 px Ryd( 3p) 0.01892 0.85908 7 O 1 py Val( 2p) 0.99295 -0.33309 8 O 1 py Ryd( 3p) 0.00079 0.84209 9 O 1 pz Val( 2p) 1.29748 -0.29440 10 O 1 pz Ryd( 3p) 0.00843 0.85185 11 O 1 dxy Ryd( 3d) 0.00000 1.74525 12 O 1 dxz Ryd( 3d) 0.00501 2.20637 13 O 1 dyz Ryd( 3d) 0.00626 2.17354 14 O 1 dx2y2 Ryd( 3d) 0.00012 1.74700 15 O 1 dz2 Ryd( 3d) 0.00734 2.75648 16 O 2 S Cor( 1S) 1.99983 -19.04169 17 O 2 S Val( 2S) 1.66369 -0.90440 18 O 2 S Ryd( 3S) 0.02312 1.08197 19 O 2 S Ryd( 4S) 0.00001 3.28595 20 O 2 px Val( 2p) 1.97607 -0.36452 21 O 2 px Ryd( 3p) 0.01892 0.85908 22 O 2 py Val( 2p) 0.99295 -0.33309 23 O 2 py Ryd( 3p) 0.00079 0.84209 24 O 2 pz Val( 2p) 1.29748 -0.29440 25 O 2 pz Ryd( 3p) 0.00843 0.85185 26 O 2 dxy Ryd( 3d) 0.00000 1.74525 27 O 2 dxz Ryd( 3d) 0.00501 2.20637 28 O 2 dyz Ryd( 3d) 0.00626 2.17354 29 O 2 dx2y2 Ryd( 3d) 0.00012 1.74700 30 O 2 dz2 Ryd( 3d) 0.00734 2.75648 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99983 5.93018 0.06999 8.00000 O 2 0.00000 1.99983 5.93018 0.06999 8.00000 ======================================================================= * Total * 0.00000 3.99966 11.86037 0.13998 16.00000 Natural Population -------------------------------------------------------- Core 3.99966 ( 99.9915% of 4) Valence 11.86037 ( 98.8364% of 12) Natural Minimal Basis 15.86002 ( 99.1252% of 16) Natural Rydberg Basis 0.13998 ( 0.8748% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.66)2p( 4.27)3S( 0.02)3p( 0.03)3d( 0.02) O 2 [core]2S( 1.66)2p( 4.27)3S( 0.02)3p( 0.03)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.95581 0.04419 2 2 0 4 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99966 ( 99.991% of 4) Valence Lewis 11.95615 ( 99.635% of 12) ================== ============================ Total Lewis 15.95581 ( 99.724% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.04419 ( 0.276% of 16) ================== ============================ Total non-Lewis 0.04419 ( 0.276% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0281 0.0000 0.0000 0.0000 0.0000 -0.0791 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0791 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 34.11%)p 1.91( 65.30%)d 0.02( 0.59%) 0.0000 -0.5700 0.1275 -0.0008 0.0000 0.0000 0.0000 0.0000 0.8037 -0.0837 0.0000 0.0000 0.0000 0.0058 -0.0766 ( 50.00%) 0.7071* O 2 s( 34.11%)p 1.91( 65.30%)d 0.02( 0.59%) 0.0000 -0.5700 0.1275 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.8037 0.0837 0.0000 0.0000 0.0000 0.0058 -0.0766 3. (1.99983) 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 4. (1.99983) CR ( 1) O 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 5. (1.99554) LP ( 1) O 1 s( 67.29%)p 0.49( 32.64%)d 0.00( 0.07%) -0.0002 0.8191 0.0443 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5713 -0.0008 0.0000 0.0000 0.0000 -0.0064 -0.0257 6. (1.98254) LP ( 2) O 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9984 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0301 0.0000 0.0000 0.0000 7. (1.99554) LP ( 1) O 2 s( 67.29%)p 0.49( 32.64%)d 0.00( 0.07%) -0.0002 0.8191 0.0443 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.5713 0.0008 0.0000 0.0000 0.0000 -0.0064 -0.0257 8. (1.98254) LP ( 2) O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9984 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0301 0.0000 0.0000 0.0000 9. (0.01746) RY*( 1) O 1 s( 0.00%)p 1.00( 81.56%)d 0.23( 18.44%) 0.0000 0.0000 0.0000 0.0000 -0.0311 0.9026 0.0000 0.0000 0.0000 0.0000 0.0000 0.4294 0.0000 0.0000 0.0000 10. (0.00457) RY*( 2) O 1 s( 64.33%)p 0.51( 32.97%)d 0.04( 2.70%) 0.0000 0.0605 0.7991 0.0343 0.0000 0.0000 0.0000 0.0000 -0.1570 -0.5523 0.0000 0.0000 0.0000 -0.0054 -0.1641 11. (0.00006) RY*( 3) O 1 s( 27.43%)p 1.14( 31.36%)d 1.50( 41.21%) 12. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 99.71%)p 0.00( 0.18%)d 0.00( 0.10%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 18.53%)d 4.40( 81.47%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 17. (0.00000) RY*( 9) O 1 s( 0.67%)p 0.98( 0.65%)d99.99( 98.69%) 18. (0.00000) RY*(10) O 1 s( 6.46%)p 5.71( 36.89%)d 8.77( 56.65%) 19. (0.01746) RY*( 1) O 2 s( 0.00%)p 1.00( 81.56%)d 0.23( 18.44%) 0.0000 0.0000 0.0000 0.0000 -0.0311 0.9026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4294 0.0000 0.0000 0.0000 20. (0.00457) RY*( 2) O 2 s( 64.33%)p 0.51( 32.97%)d 0.04( 2.70%) 0.0000 0.0605 0.7991 0.0343 0.0000 0.0000 0.0000 0.0000 0.1570 0.5523 0.0000 0.0000 0.0000 -0.0054 -0.1641 21. (0.00006) RY*( 3) O 2 s( 27.43%)p 1.14( 31.36%)d 1.50( 41.21%) 22. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.71%)p 0.00( 0.18%)d 0.00( 0.10%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 18.53%)d 4.40( 81.47%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 27. (0.00000) RY*( 9) O 2 s( 0.67%)p 0.98( 0.65%)d99.99( 98.69%) 28. (0.00000) RY*(10) O 2 s( 6.46%)p 5.71( 36.89%)d 8.77( 56.65%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 34.11%)p 1.91( 65.30%)d 0.02( 0.59%) ( 50.00%) -0.7071* O 2 s( 34.11%)p 1.91( 65.30%)d 0.02( 0.59%) 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 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 7. LP ( 1) O 2 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 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 3. CR ( 1) O 1 / 20. RY*( 2) O 2 2.92 20.04 0.216 4. CR ( 1) O 2 / 10. RY*( 2) O 1 2.92 20.04 0.216 5. LP ( 1) O 1 / 20. RY*( 2) O 2 6.60 1.84 0.098 6. LP ( 2) O 1 / 19. RY*( 1) O 2 15.62 1.39 0.131 6. LP ( 2) O 1 / 25. RY*( 7) O 2 0.91 2.42 0.042 7. LP ( 1) O 2 / 10. RY*( 2) O 1 6.60 1.84 0.098 8. LP ( 2) O 2 / 9. RY*( 1) O 1 15.62 1.39 0.131 8. LP ( 2) O 2 / 15. RY*( 7) O 1 0.91 2.42 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -0.61759 2. BD ( 2) O 1 - O 2 2.00000 -1.58400 3. CR ( 1) O 1 1.99983 -19.04221 20(v) 4. CR ( 1) O 2 1.99983 -19.04221 10(v) 5. LP ( 1) O 1 1.99554 -0.83391 20(v) 6. LP ( 2) O 1 1.98254 -0.36790 19(v),25(v) 7. LP ( 1) O 2 1.99554 -0.83391 10(v) 8. LP ( 2) O 2 1.98254 -0.36790 9(v),15(v) 9. RY*( 1) O 1 0.01746 1.01984 10. RY*( 2) O 1 0.00457 1.00203 11. RY*( 3) O 1 0.00006 1.59929 12. RY*( 4) O 1 0.00000 0.83820 13. RY*( 5) O 1 0.00000 3.28474 14. RY*( 6) O 1 0.00000 1.74525 15. RY*( 7) O 1 0.00000 2.04899 16. RY*( 8) O 1 0.00000 2.16934 17. RY*( 9) O 1 0.00000 1.74295 18. RY*( 10) O 1 0.00000 2.05593 19. RY*( 1) O 2 0.01746 1.01984 20. RY*( 2) O 2 0.00457 1.00203 21. RY*( 3) O 2 0.00006 1.59929 22. RY*( 4) O 2 0.00000 0.83820 23. RY*( 5) O 2 0.00000 3.28474 24. RY*( 6) O 2 0.00000 1.74525 25. RY*( 7) O 2 0.00000 2.04899 26. RY*( 8) O 2 0.00000 2.16934 27. RY*( 9) O 2 0.00000 1.74295 28. RY*( 10) O 2 0.00000 2.05593 29. BD*( 1) O 1 - O 2 0.00000 -0.03238 30. BD*( 2) O 1 - O 2 0.00000 0.93191 ------------------------------- Total Lewis 15.95581 ( 99.7238%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.04419 ( 0.2762%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.764148163 0.000000000 0.000000000 2 8 0.764148163 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.764148163 RMS 0.441181148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.764148163 RMS 0.764148163 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 3.32740 ITU= 0 Eigenvalues --- 3.32740 RFO step: Lambda=-1.67097751D-01 EMin= 3.32739821D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.01867193 Iteration 2 RMS(Cart)= 0.01320305 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.69D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.76415 0.00000 0.21867 0.21867 2.10840 Item Value Threshold Converged? Maximum Force 0.764148 0.000450 NO RMS Force 0.764148 0.000300 NO Maximum Displacement 0.109336 0.001800 NO RMS Displacement 0.154624 0.001200 NO Predicted change in Energy=-8.754397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.800670 1.964856 0.000000 2 8 0 -2.684953 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.557858 2 8 0 0.000000 0.000000 -0.557858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.7642281 50.7642281 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.3547993316 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.24D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\First year labs\O2 optimisation.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (?A) Virtual (?B) (SGG) (SGG) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-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=995001. 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) = -150.238625891 A.U. after 10 cycles NFock= 10 Conv=0.53D-09 -V/T= 2.0053 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 -0.224234336 0.000000000 0.000000000 2 8 0.224234336 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.224234336 RMS 0.129461754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.224234336 RMS 0.224234336 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= -1.01D-01 DEPred=-8.75D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5602D-01 Trust test= 1.15D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 2.46906 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 2.46906 RFO step: Lambda= 0.00000000D+00 EMin= 2.46905872D+00 Quartic linear search produced a step of 1.19397. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.06108799 Iteration 2 RMS(Cart)= 0.04319573 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.99D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10840 0.22423 0.26109 0.00000 0.26109 2.36949 Item Value Threshold Converged? Maximum Force 0.224234 0.000450 NO RMS Force 0.224234 0.000300 NO Maximum Displacement 0.130544 0.001800 NO RMS Displacement 0.184617 0.001200 NO Predicted change in Energy=-2.560920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.869751 1.964856 0.000000 2 8 0 -2.615873 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.626939 2 8 0 0.000000 0.000000 -0.626939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.1933949 40.1933949 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.0100767208 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 1.15D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\First year labs\O2 optimisation.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-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=995001. 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) = -150.255502445 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0091 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 0.051271083 0.000000000 0.000000000 2 8 -0.051271083 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.051271083 RMS 0.029601374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051271083 RMS 0.051271083 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.69D-02 DEPred=-2.56D-02 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8326D-01 Trust test= 6.59D-01 RLast= 2.61D-01 DXMaxT set to 7.83D-01 The second derivative matrix: R1 R1 1.05522 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.05522 RFO step: Lambda= 0.00000000D+00 EMin= 1.05522057D+00 Quartic linear search produced a step of -0.27819. Iteration 1 RMS(Cart)= 0.05135879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36949 -0.05127 -0.07263 0.00000 -0.07263 2.29685 Item Value Threshold Converged? Maximum Force 0.051271 0.000450 NO RMS Force 0.051271 0.000300 NO Maximum Displacement 0.036316 0.001800 NO RMS Displacement 0.051359 0.001200 NO Predicted change in Energy=-9.405545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.850533 1.964856 0.000000 2 8 0 -2.635090 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607721 2 8 0 0.000000 0.000000 -0.607721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7756204 42.7756204 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8642033476 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\First year labs\O2 optimisation.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-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=995001. 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) = -150.257423991 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0083 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 -0.000767440 0.000000000 0.000000000 2 8 0.000767440 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767440 RMS 0.000443082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000767440 RMS 0.000767440 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.92D-03 DEPred=-9.41D-04 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 1.3173D+00 2.1790D-01 Trust test= 2.04D+00 RLast= 7.26D-02 DXMaxT set to 7.83D-01 The second derivative matrix: R1 R1 0.71647 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.71647 RFO step: Lambda= 0.00000000D+00 EMin= 7.16465333D-01 Quartic linear search produced a step of -0.01294. Iteration 1 RMS(Cart)= 0.00066433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29685 0.00077 0.00094 0.00000 0.00094 2.29779 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.000470 0.001800 YES RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-4.048132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.850781 1.964856 0.000000 2 8 0 -2.634842 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7406479 42.7406479 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8528104090 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\First year labs\O2 optimisation.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -150.257424351 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0083 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 0.000001704 0.000000000 0.000000000 2 8 -0.000001704 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001704 RMS 0.000001704 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 DE= -3.59D-07 DEPred=-4.05D-07 R= 8.88D-01 Trust test= 8.88D-01 RLast= 9.40D-04 DXMaxT set to 7.83D-01 The second derivative matrix: R1 R1 0.71647 ITU= 0 1 Eigenvalues --- 0.71647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.43108875D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99778 0.00222 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.37D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29779 0.00000 0.00000 0.00000 0.00000 2.29779 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.995187D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.850781 1.964856 0.000000 2 8 0 -2.634842 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7406479 42.7406479 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27670 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21211 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91525 0.92700 1.28459 Alpha virt. eigenvalues -- 1.48361 1.51447 1.53776 1.53951 1.92371 Alpha virt. eigenvalues -- 1.92561 2.41020 2.53687 2.56710 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50549 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27670 -0.79819 -0.53152 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35371 0.38984 0.11635 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 -0.00121 -0.00083 -0.18281 0.13214 0.46815 6 3S 0.00494 0.00927 0.22368 0.47791 0.29211 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 0.00039 -0.00178 -0.04683 0.03323 0.22153 10 4XX -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 11 4YY -0.00497 -0.00564 -0.00187 0.00488 0.00232 12 4ZZ -0.00526 -0.00461 0.03300 -0.01814 -0.03580 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70224 -0.70209 -0.15141 0.16567 -0.06252 17 2S 0.01911 -0.01801 0.35371 -0.38984 0.11635 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 0.00121 -0.00083 0.18281 0.13214 -0.46815 21 3S 0.00494 -0.00927 0.22368 -0.47791 0.29211 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 -0.00039 -0.00178 0.04683 0.03323 -0.22153 25 4XX -0.00494 0.00559 -0.01054 0.00343 -0.00105 26 4YY -0.00497 0.00564 -0.00187 -0.00488 0.00232 27 4ZZ -0.00526 0.00461 0.03300 0.01814 -0.03580 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.51529 -0.50757 -0.25015 -0.17926 0.21211 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09074 2 2S 0.00000 0.00000 0.00000 0.00000 0.24209 3 2PX 0.00000 0.46560 0.53478 0.00000 0.00000 4 2PY 0.45753 0.00000 0.00000 0.52469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52282 6 3S 0.00000 0.00000 0.00000 0.00000 1.05206 7 3PX 0.00000 0.26212 0.39376 0.00000 0.00000 8 3PY 0.26840 0.00000 0.00000 0.41066 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00542 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00605 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01218 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00303 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03171 0.00626 0.00000 0.00000 15 4YZ -0.03627 0.00000 0.00000 0.00610 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09074 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24209 18 2PX 0.00000 0.46560 -0.53478 0.00000 0.00000 19 2PY 0.45753 0.00000 0.00000 -0.52469 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52282 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05206 22 3PX 0.00000 0.26212 -0.39376 0.00000 0.00000 23 3PY 0.26840 0.00000 0.00000 -0.41066 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00542 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00605 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01218 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00303 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03171 0.00626 0.00000 0.00000 30 4YZ 0.03627 0.00000 0.00000 0.00610 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67695 0.71503 0.79234 0.80967 0.86022 1 1 O 1S -0.01695 0.00044 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27176 0.00000 0.00000 0.03137 3 2PX 0.00000 0.00000 0.00000 0.65627 0.00000 4 2PY 0.00000 0.00000 0.66069 0.00000 0.00000 5 2PZ -0.10435 -0.54168 0.00000 0.00000 -0.53999 6 3S 1.39577 -0.61522 0.00000 0.00000 0.15234 7 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 8 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 9 3PZ 0.00719 1.43956 0.00000 0.00000 0.79537 10 4XX -0.26693 -0.05129 0.00000 0.00000 -0.05370 11 4YY -0.25809 -0.05106 0.00000 0.00000 -0.07084 12 4ZZ -0.35892 -0.36717 0.00000 0.00000 0.16600 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06973 0.00000 15 4YZ 0.00000 0.00000 -0.07124 0.00000 0.00000 16 2 O 1S -0.01695 -0.00044 0.00000 0.00000 0.02152 17 2S -0.91893 0.27176 0.00000 0.00000 0.03137 18 2PX 0.00000 0.00000 0.00000 0.65627 0.00000 19 2PY 0.00000 0.00000 0.66069 0.00000 0.00000 20 2PZ 0.10435 -0.54168 0.00000 0.00000 0.53999 21 3S 1.39577 0.61522 0.00000 0.00000 0.15234 22 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 23 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 24 3PZ -0.00719 1.43956 0.00000 0.00000 -0.79537 25 4XX -0.26693 0.05129 0.00000 0.00000 -0.05370 26 4YY -0.25809 0.05106 0.00000 0.00000 -0.07084 27 4ZZ -0.35892 0.36717 0.00000 0.00000 0.16600 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06973 0.00000 30 4YZ 0.00000 0.00000 0.07124 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92700 1.28459 1.48361 1.51447 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26649 0.00000 0.00000 3 2PX 0.00000 -0.63281 0.00000 0.00000 0.15172 4 2PY -0.64120 0.00000 0.00000 0.15701 0.00000 5 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 6 3S 0.00000 0.00000 4.83813 0.00000 0.00000 7 3PX 0.00000 1.06470 0.00000 0.00000 0.02133 8 3PY 1.05859 0.00000 0.00000 0.02243 0.00000 9 3PZ 0.00000 0.00000 -2.33064 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33827 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.32461 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27841 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00019 0.00000 0.00000 0.60547 15 4YZ -0.00042 0.00000 0.00000 0.60504 0.00000 16 2 O 1S 0.00000 0.00000 0.07072 0.00000 0.00000 17 2S 0.00000 0.00000 1.26649 0.00000 0.00000 18 2PX 0.00000 0.63281 0.00000 0.00000 0.15172 19 2PY 0.64120 0.00000 0.00000 0.15701 0.00000 20 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83813 0.00000 0.00000 22 3PX 0.00000 -1.06470 0.00000 0.00000 0.02133 23 3PY -1.05859 0.00000 0.00000 0.02243 0.00000 24 3PZ 0.00000 0.00000 -2.33064 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33827 0.00000 0.00000 26 4YY 0.00000 0.00000 0.32461 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27841 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00019 0.00000 0.00000 -0.60547 30 4YZ -0.00042 0.00000 0.00000 -0.60504 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53776 1.53951 1.92371 1.92561 2.41020 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04920 2 2S 0.00000 0.00620 0.00000 0.01371 0.48363 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 -0.01190 0.00000 0.00311 -0.45078 6 3S 0.00000 -0.02807 0.00000 -0.12796 -0.54710 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 0.01711 0.00000 0.06063 0.45630 10 4XX 0.00000 -0.56336 0.00000 -0.63331 0.57966 11 4YY 0.00000 0.59308 0.00000 0.67279 0.56619 12 4ZZ 0.00000 0.00534 0.00000 -0.00142 -0.53852 13 4XY 0.66785 0.00000 0.75421 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00453 0.00000 -0.00573 0.04920 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48363 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 0.01190 0.00000 0.00311 0.45078 21 3S 0.00000 -0.02807 0.00000 0.12796 -0.54710 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 -0.01711 0.00000 0.06063 -0.45630 25 4XX 0.00000 -0.56336 0.00000 0.63331 0.57966 26 4YY 0.00000 0.59308 0.00000 -0.67279 0.56619 27 4ZZ 0.00000 0.00534 0.00000 0.00142 -0.53852 28 4XY 0.66785 0.00000 -0.75421 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.53687 2.56710 2.80548 3.17185 3.50549 1 1 O 1S 0.00000 0.00000 -0.03398 -0.28749 -0.34704 2 2S 0.00000 0.00000 -0.40347 0.51978 -0.01599 3 2PX 0.00000 -0.01067 0.00000 0.00000 0.00000 4 2PY -0.01091 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54423 -0.07271 0.19177 6 3S 0.00000 0.00000 3.34854 1.42171 4.09594 7 3PX 0.00000 -0.49764 0.00000 0.00000 0.00000 8 3PY -0.49704 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20549 -0.04675 -1.18373 10 4XX 0.00000 0.00000 -0.53313 -0.93753 -1.24179 11 4YY 0.00000 0.00000 -0.52054 -0.92877 -1.22992 12 4ZZ 0.00000 0.00000 1.43525 -0.86541 -1.02395 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01430 0.00000 0.00000 0.00000 15 4YZ 1.01430 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03398 -0.28749 0.34704 17 2S 0.00000 0.00000 0.40347 0.51978 0.01599 18 2PX 0.00000 0.01067 0.00000 0.00000 0.00000 19 2PY 0.01091 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54423 0.07271 0.19177 21 3S 0.00000 0.00000 -3.34854 1.42171 -4.09594 22 3PX 0.00000 0.49764 0.00000 0.00000 0.00000 23 3PY 0.49704 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20549 0.04675 -1.18373 25 4XX 0.00000 0.00000 0.53313 -0.93753 1.24179 26 4YY 0.00000 0.00000 0.52054 -0.92877 1.22992 27 4ZZ 0.00000 0.00000 -1.43525 -0.86541 1.02395 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.01430 0.00000 0.00000 0.00000 30 4YZ 1.01430 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.19870 0.58263 3 2PX 0.00000 0.00000 1.00555 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ -0.04982 0.08256 0.00000 0.00000 0.54009 6 3S -0.24265 0.59935 0.00000 0.00000 0.31800 7 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-0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03622 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 6 7 8 9 10 6 3S 0.72775 7 3PX 0.00000 0.44750 8 3PY 0.00000 0.00000 0.14407 9 3PZ 0.14020 0.00000 0.00000 0.10475 10 4XX -0.00876 0.00000 0.00000 0.00031 0.00036 11 4YY 0.00503 0.00000 0.00000 0.00155 0.00011 12 4ZZ -0.02364 0.00000 0.00000 -0.02015 -0.00039 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01169 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01947 0.00000 0.00000 16 2 O 1S 0.04802 0.00000 0.00000 0.00053 0.00309 17 2S -0.14655 0.00000 0.00000 -0.00741 -0.00501 18 2PX 0.00000 -0.17707 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24560 0.00000 0.00000 20 2PZ -0.06542 0.00000 0.00000 -0.21575 -0.00378 21 3S -0.18620 0.00000 0.00000 0.07675 -0.00199 22 3PX 0.00000 -0.17268 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14407 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10032 -0.00073 25 4XX 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0.00410 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 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00263 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.19870 0.58263 18 2PX 0.00000 0.00000 1.00555 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.04982 -0.08256 0.00000 0.00000 0.54009 21 3S -0.24265 0.59935 0.00000 0.00000 -0.31800 22 3PX 0.00000 0.00000 0.66523 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24560 0.00000 24 3PZ 0.02648 -0.04428 0.00000 0.00000 0.23332 25 4XX -0.01034 -0.01076 0.00000 0.00000 -0.00199 26 4YY -0.01624 0.00263 0.00000 0.00000 -0.00417 27 4ZZ -0.01336 0.00050 0.00000 0.00000 0.05036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02283 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 21 22 23 24 25 21 3S 0.72775 22 3PX 0.00000 0.44750 23 3PY 0.00000 0.00000 0.14407 24 3PZ -0.14020 0.00000 0.00000 0.10475 25 4XX -0.00876 0.00000 0.00000 -0.00031 0.00036 26 4YY 0.00503 0.00000 0.00000 -0.00155 0.00011 27 4ZZ -0.02364 0.00000 0.00000 0.02015 -0.00039 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01169 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00036 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.04643 0.58263 3 2PX 0.00000 0.00000 1.00555 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54009 6 3S -0.04059 0.45769 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33363 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12317 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 10 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00222 0.00000 0.00000 0.01658 18 2PX 0.00000 0.00000 -0.00571 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01727 0.00000 20 2PZ -0.00041 0.01658 0.00000 0.00000 0.09138 21 3S 0.00202 -0.03694 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 -0.02812 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03900 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04439 25 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00028 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00011 27 4ZZ -0.00075 0.01017 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00631 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00579 0.00000 6 7 8 9 10 6 3S 0.72775 7 3PX 0.00000 0.44750 8 3PY 0.00000 0.00000 0.14407 9 3PZ 0.00000 0.00000 0.00000 0.10475 10 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 11 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00202 0.00000 0.00000 -0.00005 0.00000 17 2S -0.03694 0.00000 0.00000 0.00347 -0.00027 18 2PX 0.00000 -0.02812 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03900 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04439 -0.00028 21 3S -0.09129 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08466 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07064 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02093 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00098 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00465 0.00000 0.00000 0.00798 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00542 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00489 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00012 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00024 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00631 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00579 20 2PZ -0.00011 0.01517 0.00000 0.00000 0.00000 21 3S -0.00098 0.00465 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00489 24 3PZ -0.00037 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 26 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00205 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 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04643 0.58263 18 2PX 0.00000 0.00000 1.00555 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54009 21 3S -0.04059 0.45769 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33363 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12317 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 26 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00027 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 0.72775 22 3PX 0.00000 0.44750 23 3PY 0.00000 0.00000 0.14407 24 3PZ 0.00000 0.00000 0.00000 0.10475 25 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 26 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00012 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98030 3 2PX 1.31166 4 2PY 0.60389 5 2PZ 0.81144 6 3S 0.94536 7 3PX 0.67376 8 3PY 0.38178 9 3PZ 0.25288 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01457 15 4YZ 0.01434 16 2 O 1S 1.99318 17 2S 0.98030 18 2PX 1.31166 19 2PY 0.60389 20 2PZ 0.81144 21 3S 0.94536 22 3PX 0.67376 23 3PY 0.38178 24 3PZ 0.25288 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01457 30 4YZ 0.01434 Condensed to atoms (all electrons): 1 2 1 O 7.901693 0.098307 2 O 0.098307 7.901693 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.4106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7090 YY= -8.9748 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7148 YY= 1.0193 ZZ= -0.3045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2753 YYYY= -5.6463 ZZZZ= -27.8480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6137 YYZZ= -5.3249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785281040899D+01 E-N=-4.103821966052D+02 KE= 1.490171256460D+02 Symmetry AG KE= 6.923910949328D+01 Symmetry B1G KE= 1.897317110539D-34 Symmetry B2G KE= 5.933038217204D+00 Symmetry B3G KE= 1.736000937637D-32 Symmetry AU KE= 4.118040765168D-34 Symmetry B1U KE= 6.475494678045D+01 Symmetry B2U KE= 4.494822433184D+00 Symmetry B3U KE= 4.595208721922D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307348 29.039969 2 (SGU)--O -19.307110 29.036921 3 (SGG)--O -1.276700 2.862773 4 (SGU)--O -0.798186 3.340553 5 (SGG)--O -0.531521 2.716812 6 (PIU)--O -0.515286 2.247411 7 (PIU)--O -0.507566 2.297604 8 (PIG)--O -0.250150 2.966519 9 (PIG)--V -0.179257 2.895938 10 (SGU)--V 0.212106 3.894859 11 (SGG)--V 0.676952 1.854998 12 (SGU)--V 0.715029 2.862965 13 (PIU)--V 0.792341 3.376156 14 (PIU)--V 0.809670 3.334166 15 (SGG)--V 0.860224 2.640458 16 (PIG)--V 0.915247 3.261862 17 (PIG)--V 0.926996 3.191462 18 (SGU)--V 1.284588 2.405351 19 (PIU)--V 1.483611 2.811507 20 (PIU)--V 1.514470 2.803303 21 (DLTG)--V 1.537761 2.617627 22 (DLTG)--V 1.539507 2.618409 23 (DLTU)--V 1.923709 3.032584 24 (DLTU)--V 1.925607 3.033335 25 (SGG)--V 2.410200 4.338691 26 (PIG)--V 2.536869 3.751135 27 (PIG)--V 2.567097 3.750955 28 (SGU)--V 2.805478 4.890733 29 (SGG)--V 3.171852 9.314906 30 (SGU)--V 3.505486 9.742214 Total kinetic energy from orbitals= 1.490171256460D+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: O2 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) 1.99994 -19.16343 2 O 1 S Val( 2S) 1.80818 -0.98130 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21784 5 O 1 px Val( 2p) 1.99303 -0.37363 6 O 1 px Ryd( 3p) 0.00424 0.87049 7 O 1 py Val( 2p) 0.99646 -0.34018 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17284 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91083 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00274 2.03340 13 O 1 dyz Ryd( 3d) 0.00353 2.00195 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56482 16 O 2 S Cor( 1S) 1.99994 -19.16343 17 O 2 S Val( 2S) 1.80818 -0.98130 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21784 20 O 2 px Val( 2p) 1.99303 -0.37363 21 O 2 px Ryd( 3p) 0.00424 0.87049 22 O 2 py Val( 2p) 0.99646 -0.34018 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17284 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91083 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00274 2.03340 28 O 2 dyz Ryd( 3d) 0.00353 2.00195 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56482 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97051 0.02955 8.00000 O 2 0.00000 1.99994 5.97051 0.02955 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94102 0.05911 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94102 ( 99.5085% of 12) Natural Minimal Basis 15.94089 ( 99.6306% of 16) Natural Rydberg Basis 0.05911 ( 0.3694% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)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 15.98996 0.01004 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99009 ( 99.917% of 12) ================== ============================ Total Lewis 15.98996 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01004 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01004 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 3. (1.99994) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99946) LP ( 1) O 1 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4349 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0000 0.0000 0.0000 7. (1.99946) LP ( 1) O 2 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4349 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 0.6188 0.0000 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7593 0.0000 0.0000 0.0000 -0.0083 0.0044 11. (0.00000) RY*( 3) O 1 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 13. (0.00000) RY*( 5) O 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6188 0.0000 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1109 0.7593 0.0000 0.0000 0.0000 -0.0083 0.0044 21. (0.00000) RY*( 3) O 2 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 23. (0.00000) RY*( 5) O 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 27. (0.00000) RY*( 9) O 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 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 3. CR ( 1) O 1 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08721 2. BD ( 2) O 1 - O 2 2.00000 -0.51529 3. CR ( 1) O 1 1.99994 -19.16354 20(v) 4. CR ( 1) O 2 1.99994 -19.16354 10(v) 5. LP ( 1) O 1 1.99946 -0.90187 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90187 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27572 10. RY*( 2) O 1 0.00059 1.06553 11. RY*( 3) O 1 0.00000 0.82491 12. RY*( 4) O 1 0.00001 2.56033 13. RY*( 5) O 1 0.00000 3.18898 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.62974 16. RY*( 8) O 1 0.00000 1.99972 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00441 1.27572 20. RY*( 2) O 2 0.00059 1.06553 21. RY*( 3) O 2 0.00000 0.82491 22. RY*( 4) O 2 0.00001 2.56033 23. RY*( 5) O 2 0.00000 3.18898 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.62974 26. RY*( 8) O 2 0.00000 1.99972 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85514 29. BD*( 1) O 1 - O 2 0.00000 0.35935 30. BD*( 2) O 1 - O 2 0.00000 -0.16092 ------------------------------- Total Lewis 15.98996 ( 99.9373%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01004 ( 0.0627%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d,p)|O2|JA1915|24-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||O2 Optimisation||0,1|O,-3.8507814213,1.964856 2,0.|O,-2.6348415987,1.9648562,0.||Version=EM64W-G09RevD.01|HF=-150.25 74244|RMSD=7.843e-009|RMSF=9.839e-007|Dipole=0.,0.,0.|Quadrupole=-0.22 63748,0.7578381,-0.5314634,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 20:30:16 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:\First year labs\O2 optimisation.chk" --------------- O2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-3.8507814213,1.9648562,0. O,0,-2.6348415987,1.9648562,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 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 -3.850781 1.964856 0.000000 2 8 0 -2.634842 1.964856 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7406479 42.7406479 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8528104090 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\First year labs\O2 optimisation.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -150.257424351 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70892224D-01 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=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.93D-15 1.67D-08 XBig12= 1.43D+01 3.42D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.93D-15 1.67D-08 XBig12= 8.87D+00 1.53D+00. 6 vectors produced by pass 2 Test12= 2.93D-15 1.67D-08 XBig12= 8.44D-02 1.23D-01. 6 vectors produced by pass 3 Test12= 2.93D-15 1.67D-08 XBig12= 6.10D-04 1.52D-02. 6 vectors produced by pass 4 Test12= 2.93D-15 1.67D-08 XBig12= 5.94D-06 1.83D-03. 6 vectors produced by pass 5 Test12= 2.93D-15 1.67D-08 XBig12= 1.21D-08 4.79D-05. 1 vectors produced by pass 6 Test12= 2.93D-15 1.67D-08 XBig12= 9.39D-12 1.22D-06. 1 vectors produced by pass 7 Test12= 2.93D-15 1.67D-08 XBig12= 1.40D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 6.53 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27670 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21211 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91525 0.92700 1.28459 Alpha virt. eigenvalues -- 1.48361 1.51447 1.53776 1.53951 1.92371 Alpha virt. eigenvalues -- 1.92561 2.41020 2.53687 2.56710 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50549 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27670 -0.79819 -0.53152 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35371 0.38984 0.11635 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 -0.00121 -0.00083 -0.18281 0.13214 0.46815 6 3S 0.00494 0.00927 0.22368 0.47791 0.29211 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 0.00039 -0.00178 -0.04683 0.03323 0.22153 10 4XX -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 11 4YY -0.00497 -0.00564 -0.00187 0.00488 0.00232 12 4ZZ -0.00526 -0.00461 0.03300 -0.01814 -0.03580 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70224 -0.70209 -0.15141 0.16567 -0.06252 17 2S 0.01911 -0.01801 0.35371 -0.38984 0.11635 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 0.00121 -0.00083 0.18281 0.13214 -0.46815 21 3S 0.00494 -0.00927 0.22368 -0.47791 0.29211 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 -0.00039 -0.00178 0.04683 0.03323 -0.22153 25 4XX -0.00494 0.00559 -0.01054 0.00343 -0.00105 26 4YY -0.00497 0.00564 -0.00187 -0.00488 0.00232 27 4ZZ -0.00526 0.00461 0.03300 0.01814 -0.03580 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.51529 -0.50757 -0.25015 -0.17926 0.21211 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09074 2 2S 0.00000 0.00000 0.00000 0.00000 0.24209 3 2PX 0.00000 0.46560 0.53478 0.00000 0.00000 4 2PY 0.45753 0.00000 0.00000 0.52469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52282 6 3S 0.00000 0.00000 0.00000 0.00000 1.05206 7 3PX 0.00000 0.26212 0.39376 0.00000 0.00000 8 3PY 0.26840 0.00000 0.00000 0.41066 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00542 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00605 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01218 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00303 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03171 0.00626 0.00000 0.00000 15 4YZ -0.03627 0.00000 0.00000 0.00610 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09074 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24209 18 2PX 0.00000 0.46560 -0.53478 0.00000 0.00000 19 2PY 0.45753 0.00000 0.00000 -0.52469 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52282 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05206 22 3PX 0.00000 0.26212 -0.39376 0.00000 0.00000 23 3PY 0.26840 0.00000 0.00000 -0.41066 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00542 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00605 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01218 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00303 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03171 0.00626 0.00000 0.00000 30 4YZ 0.03627 0.00000 0.00000 0.00610 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67695 0.71503 0.79234 0.80967 0.86022 1 1 O 1S -0.01695 0.00044 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27176 0.00000 0.00000 0.03137 3 2PX 0.00000 0.00000 0.00000 0.65627 0.00000 4 2PY 0.00000 0.00000 0.66069 0.00000 0.00000 5 2PZ -0.10435 -0.54168 0.00000 0.00000 -0.53999 6 3S 1.39577 -0.61522 0.00000 0.00000 0.15234 7 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 8 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 9 3PZ 0.00719 1.43956 0.00000 0.00000 0.79537 10 4XX -0.26693 -0.05129 0.00000 0.00000 -0.05370 11 4YY -0.25809 -0.05106 0.00000 0.00000 -0.07084 12 4ZZ -0.35892 -0.36717 0.00000 0.00000 0.16600 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06973 0.00000 15 4YZ 0.00000 0.00000 -0.07124 0.00000 0.00000 16 2 O 1S -0.01695 -0.00044 0.00000 0.00000 0.02152 17 2S -0.91893 0.27176 0.00000 0.00000 0.03137 18 2PX 0.00000 0.00000 0.00000 0.65627 0.00000 19 2PY 0.00000 0.00000 0.66069 0.00000 0.00000 20 2PZ 0.10435 -0.54168 0.00000 0.00000 0.53999 21 3S 1.39577 0.61522 0.00000 0.00000 0.15234 22 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 23 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 24 3PZ -0.00719 1.43956 0.00000 0.00000 -0.79537 25 4XX -0.26693 0.05129 0.00000 0.00000 -0.05370 26 4YY -0.25809 0.05106 0.00000 0.00000 -0.07084 27 4ZZ -0.35892 0.36717 0.00000 0.00000 0.16600 28 4XY 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0.00000 0.00000 0.00000 0.00000 0.00263 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98030 3 2PX 1.31166 4 2PY 0.60389 5 2PZ 0.81144 6 3S 0.94536 7 3PX 0.67376 8 3PY 0.38178 9 3PZ 0.25288 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01457 15 4YZ 0.01434 16 2 O 1S 1.99318 17 2S 0.98030 18 2PX 1.31166 19 2PY 0.60389 20 2PZ 0.81144 21 3S 0.94536 22 3PX 0.67376 23 3PY 0.38178 24 3PZ 0.25288 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01457 30 4YZ 0.01434 Condensed to atoms (all electrons): 1 2 1 O 7.901693 0.098307 2 O 0.098307 7.901693 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 APT charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.4106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7090 YY= -8.9748 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7148 YY= 1.0193 ZZ= -0.3045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2753 YYYY= -5.6463 ZZZZ= -27.8480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6137 YYZZ= -5.3249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785281040899D+01 E-N=-4.103821966203D+02 KE= 1.490171256630D+02 Symmetry AG KE= 6.923910950203D+01 Symmetry B1G KE= 1.897317119404D-34 Symmetry B2G KE= 5.933038211464D+00 Symmetry B3G KE= 2.200707174811D-32 Symmetry AU KE= 4.118040708983D-34 Symmetry B1U KE= 6.475494678322D+01 Symmetry B2U KE= 4.494822435563D+00 Symmetry B3U KE= 4.595208730766D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307348 29.039969 2 (SGU)--O -19.307110 29.036921 3 (SGG)--O -1.276700 2.862773 4 (SGU)--O -0.798186 3.340553 5 (SGG)--O -0.531521 2.716812 6 (PIU)--O -0.515286 2.247411 7 (PIU)--O -0.507566 2.297604 8 (PIG)--O -0.250150 2.966519 9 (PIG)--V -0.179257 2.895938 10 (SGU)--V 0.212106 3.894859 11 (SGG)--V 0.676952 1.854998 12 (SGU)--V 0.715029 2.862965 13 (PIU)--V 0.792341 3.376156 14 (PIU)--V 0.809670 3.334166 15 (SGG)--V 0.860224 2.640458 16 (PIG)--V 0.915247 3.261862 17 (PIG)--V 0.926996 3.191462 18 (SGU)--V 1.284588 2.405351 19 (PIU)--V 1.483611 2.811507 20 (PIU)--V 1.514470 2.803303 21 (DLTG)--V 1.537761 2.617627 22 (DLTG)--V 1.539507 2.618409 23 (DLTU)--V 1.923709 3.032584 24 (DLTU)--V 1.925607 3.033335 25 (SGG)--V 2.410200 4.338691 26 (PIG)--V 2.536869 3.751135 27 (PIG)--V 2.567097 3.750955 28 (SGU)--V 2.805478 4.890733 29 (SGG)--V 3.171852 9.314906 30 (SGU)--V 3.505486 9.742214 Total kinetic energy from orbitals= 1.490171256630D+02 Exact polarizability: 3.765 0.000 4.451 0.000 0.000 11.364 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.732 ******************************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: O2 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) 1.99994 -19.16343 2 O 1 S Val( 2S) 1.80818 -0.98130 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21784 5 O 1 px Val( 2p) 1.99303 -0.37363 6 O 1 px Ryd( 3p) 0.00424 0.87049 7 O 1 py Val( 2p) 0.99646 -0.34018 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17284 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91083 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00274 2.03340 13 O 1 dyz Ryd( 3d) 0.00353 2.00195 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56482 16 O 2 S Cor( 1S) 1.99994 -19.16343 17 O 2 S Val( 2S) 1.80818 -0.98130 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21784 20 O 2 px Val( 2p) 1.99303 -0.37363 21 O 2 px Ryd( 3p) 0.00424 0.87049 22 O 2 py Val( 2p) 0.99646 -0.34018 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17284 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91083 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00274 2.03340 28 O 2 dyz Ryd( 3d) 0.00353 2.00195 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56482 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97051 0.02955 8.00000 O 2 0.00000 1.99994 5.97051 0.02955 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94102 0.05911 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94102 ( 99.5085% of 12) Natural Minimal Basis 15.94089 ( 99.6306% of 16) Natural Rydberg Basis 0.05911 ( 0.3694% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)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 15.98996 0.01004 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99009 ( 99.917% of 12) ================== ============================ Total Lewis 15.98996 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01004 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01004 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 3. (1.99994) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99946) LP ( 1) O 1 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4349 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0000 0.0000 0.0000 7. (1.99946) LP ( 1) O 2 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4349 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 0.6188 0.0000 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7593 0.0000 0.0000 0.0000 -0.0083 0.0044 11. (0.00000) RY*( 3) O 1 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 13. (0.00000) RY*( 5) O 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6188 0.0000 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1109 0.7593 0.0000 0.0000 0.0000 -0.0083 0.0044 21. (0.00000) RY*( 3) O 2 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 23. (0.00000) RY*( 5) O 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 27. (0.00000) RY*( 9) O 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 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 3. CR ( 1) O 1 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08721 2. BD ( 2) O 1 - O 2 2.00000 -0.51529 3. CR ( 1) O 1 1.99994 -19.16354 20(v) 4. CR ( 1) O 2 1.99994 -19.16354 10(v) 5. LP ( 1) O 1 1.99946 -0.90187 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90187 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27572 10. RY*( 2) O 1 0.00059 1.06553 11. RY*( 3) O 1 0.00000 0.82491 12. RY*( 4) O 1 0.00001 2.56033 13. RY*( 5) O 1 0.00000 3.18898 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.62974 16. RY*( 8) O 1 0.00000 1.99972 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00441 1.27572 20. RY*( 2) O 2 0.00059 1.06553 21. RY*( 3) O 2 0.00000 0.82491 22. RY*( 4) O 2 0.00001 2.56033 23. RY*( 5) O 2 0.00000 3.18898 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.62974 26. RY*( 8) O 2 0.00000 1.99972 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85514 29. BD*( 1) O 1 - O 2 0.00000 0.35935 30. BD*( 2) O 1 - O 2 0.00000 -0.16092 ------------------------------- Total Lewis 15.98996 ( 99.9373%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01004 ( 0.0627%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5057 -1.4357 -0.0019 -0.0017 -0.0011 1643.2281 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 1643.2281 Red. masses -- 15.9949 Frc consts -- 25.4465 IR Inten -- 0.0000 Atom AN X Y Z 1 8 0.00 0.00 0.71 2 8 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 31.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 42.22541 42.22541 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05123 Rotational constant (GHZ): 42.740648 Zero-point vibrational energy 9828.7 (Joules/Mol) 2.34911 (Kcal/Mol) Vibrational temperatures: 2364.24 (Kelvin) Zero-point correction= 0.003744 (Hartree/Particle) Thermal correction to Energy= 0.006107 Thermal correction to Enthalpy= 0.007051 Thermal correction to Gibbs Free Energy= -0.015200 Sum of electronic and zero-point Energies= -150.253681 Sum of electronic and thermal Energies= -150.251318 Sum of electronic and thermal Enthalpies= -150.250373 Sum of electronic and thermal Free Energies= -150.272625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.832 5.013 46.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.504 Vibrational 2.351 0.045 0.006 Q Log10(Q) Ln(Q) Total Bot 0.980870D+07 6.991612 16.098781 Total V=0 0.517036D+09 8.713521 20.063623 Vib (Bot) 0.189778D-01 -1.721753 -3.964483 Vib (V=0) 0.100036D+01 0.000156 0.000360 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.726761D+02 1.861391 4.286012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001712 0.000000000 0.000000000 2 8 -0.000001712 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001712 RMS 0.000000989 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001712 RMS 0.000001712 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 0.81722 ITU= 0 Eigenvalues --- 0.81722 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.41D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29779 0.00000 0.00000 0.00000 0.00000 2.29779 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.793550D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d,p)|O2|JA1915|24-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||O2 Optimisation||0,1|O,-3.8507814213,1.9648562,0.|O,-2.6348 415987,1.9648562,0.||Version=EM64W-G09RevD.01|HF=-150.2574244|RMSD=1.9 79e-010|RMSF=9.885e-007|ZeroPoint=0.0037435|Thermal=0.0061067|Dipole=0 .,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|Polar=11.3637014,0.,4.4509547,0.,0.,3.7650005|PG=D*H [C*(O1.O1)]|N Imag=0||0.81722018,0.,-0.00000190,0.,0.,-0.00000062,-0.81722018,0.,0., 0.81722018,0.,0.00000190,0.,0.,-0.00000190,0.,0.,0.00000062,0.,0.,-0.0 0000062||-0.00000171,0.,0.,0.00000171,0.,0.|||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 20:30:22 2016.