Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10664. 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 07-Mar-2019 ****************************************** %chk=C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_O2_OPTIM ISATION.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -0.59 O 0. 0. 0.59 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 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 0.000000 0.000000 -0.590000 2 8 0 0.000000 0.000000 0.590000 --------------------------------------------------------------------- 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 0.590000 2 8 0 0.000000 0.000000 -0.590000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.3838411 45.3838411 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 28.7011367371 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= 9.07D-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) (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=995061. 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) = -150.255368665 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0074 ********************************************************************** 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) (DLTG) (DLTG) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30353 -19.30324 -1.30705 -0.78705 -0.53611 Alpha occ. eigenvalues -- -0.52882 -0.51987 -0.23817 Alpha virt. eigenvalues -- -0.16682 0.25996 0.67617 0.71909 0.78892 Alpha virt. eigenvalues -- 0.80684 0.84752 0.91612 0.92767 1.30140 Alpha virt. eigenvalues -- 1.50254 1.52310 1.52486 1.53389 1.94057 Alpha virt. eigenvalues -- 1.94248 2.48064 2.57398 2.60424 2.80081 Alpha virt. eigenvalues -- 3.18260 3.52150 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30353 -19.30324 -1.30705 -0.78705 -0.53611 1 1 O 1S 0.70224 0.70206 -0.15157 -0.16445 -0.06396 2 2S 0.01921 0.01804 0.35254 0.38610 0.11786 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 -0.00127 -0.00103 -0.19303 0.14231 0.46705 6 3S 0.00496 0.01002 0.21373 0.48227 0.30201 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 0.00043 -0.00218 -0.04658 0.03722 0.21644 10 4XX -0.00496 -0.00573 -0.00245 0.00532 0.00265 11 4YY -0.00493 -0.00568 -0.01113 -0.00303 -0.00093 12 4ZZ -0.00534 -0.00440 0.03347 -0.01987 -0.03565 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 -0.70206 -0.15157 0.16445 -0.06396 17 2S 0.01921 -0.01804 0.35254 -0.38610 0.11786 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 0.00127 -0.00103 0.19303 0.14231 -0.46705 21 3S 0.00496 -0.01002 0.21373 -0.48227 0.30201 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 -0.00043 -0.00218 0.04658 0.03722 -0.21644 25 4XX -0.00496 0.00573 -0.00245 -0.00532 0.00265 26 4YY -0.00493 0.00568 -0.01113 0.00303 -0.00093 27 4ZZ -0.00534 0.00440 0.03347 0.01987 -0.03565 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 -- -0.52882 -0.51987 -0.23817 -0.16682 0.25996 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09532 2 2S 0.00000 0.00000 0.00000 0.00000 0.25450 3 2PX 0.45810 0.00000 0.00000 0.52599 0.00000 4 2PY 0.00000 0.46598 0.53625 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.50468 6 3S 0.00000 0.00000 0.00000 0.00000 1.27368 7 3PX 0.26269 0.00000 0.00000 0.42172 0.00000 8 3PY 0.00000 0.25670 0.40419 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.15105 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01259 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00592 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00526 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03813 0.00000 0.00000 0.00626 0.00000 15 4YZ 0.00000 -0.03339 0.00652 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09532 17 2S 0.00000 0.00000 0.00000 0.00000 -0.25450 18 2PX 0.45810 0.00000 0.00000 -0.52599 0.00000 19 2PY 0.00000 0.46598 -0.53625 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.50468 21 3S 0.00000 0.00000 0.00000 0.00000 -1.27368 22 3PX 0.26269 0.00000 0.00000 -0.42172 0.00000 23 3PY 0.00000 0.25670 -0.40419 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.15105 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.01259 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00592 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00526 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03813 0.00000 0.00000 0.00626 0.00000 30 4YZ 0.00000 0.03339 0.00652 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67617 0.71909 0.78892 0.80684 0.84752 1 1 O 1S -0.01791 -0.00578 0.00000 0.00000 0.02167 2 2S -0.91771 -0.25723 0.00000 0.00000 0.00824 3 2PX 0.00000 0.00000 0.65377 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.64976 0.00000 5 2PZ -0.09996 -0.55313 0.00000 0.00000 -0.53224 6 3S 1.38276 -0.71904 0.00000 0.00000 0.19933 7 3PX 0.00000 0.00000 -0.63166 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63413 0.00000 9 3PZ -0.02557 1.46104 0.00000 0.00000 0.81141 10 4XX -0.25636 -0.04503 0.00000 0.00000 -0.07557 11 4YY -0.26610 -0.04585 0.00000 0.00000 -0.05826 12 4ZZ -0.35938 -0.38233 0.00000 0.00000 0.14414 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08035 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.07860 0.00000 16 2 O 1S -0.01791 0.00578 0.00000 0.00000 0.02167 17 2S -0.91771 0.25723 0.00000 0.00000 0.00824 18 2PX 0.00000 0.00000 0.65377 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.64976 0.00000 20 2PZ 0.09996 -0.55313 0.00000 0.00000 0.53224 21 3S 1.38276 0.71904 0.00000 0.00000 0.19933 22 3PX 0.00000 0.00000 -0.63166 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63413 0.00000 24 3PZ 0.02557 1.46104 0.00000 0.00000 -0.81141 25 4XX -0.25636 0.04503 0.00000 0.00000 -0.07557 26 4YY -0.26610 0.04585 0.00000 0.00000 -0.05826 27 4ZZ -0.35938 0.38233 0.00000 0.00000 0.14414 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08035 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.07860 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (DLTG)-- Eigenvalues -- 0.91612 0.92767 1.30140 1.50254 1.52310 1 1 O 1S 0.00000 0.00000 -0.06990 0.00000 0.00000 2 2S 0.00000 0.00000 -1.29111 0.00000 0.00000 3 2PX -0.64123 0.00000 0.00000 0.18217 0.00000 4 2PY 0.00000 -0.63270 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.19470 0.00000 0.00000 6 3S 0.00000 0.00000 5.20394 0.00000 0.00000 7 3PX 1.08239 0.00000 0.00000 0.00850 0.00000 8 3PY 0.00000 1.08876 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.47572 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33327 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.34628 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.26256 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.66319 14 4XZ -0.01145 0.00000 0.00000 0.60106 0.00000 15 4YZ 0.00000 -0.01077 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.06990 0.00000 0.00000 17 2S 0.00000 0.00000 1.29111 0.00000 0.00000 18 2PX 0.64123 0.00000 0.00000 0.18217 0.00000 19 2PY 0.00000 0.63270 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.19470 0.00000 0.00000 21 3S 0.00000 0.00000 -5.20394 0.00000 0.00000 22 3PX -1.08239 0.00000 0.00000 0.00850 0.00000 23 3PY 0.00000 -1.08876 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.47572 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33327 0.00000 0.00000 26 4YY 0.00000 0.00000 0.34628 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.26256 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.66319 29 4XZ -0.01145 0.00000 0.00000 -0.60106 0.00000 30 4YZ 0.00000 -0.01077 0.00000 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.52486 1.53389 1.94057 1.94248 2.48064 1 1 O 1S 0.00467 0.00000 0.00000 0.00572 0.07003 2 2S 0.00627 0.00000 0.00000 0.01266 0.49836 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.17641 0.00000 0.00000 0.00000 5 2PZ -0.01138 0.00000 0.00000 0.00426 -0.44992 6 3S -0.02837 0.00000 0.00000 -0.13405 -0.63136 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00761 0.00000 0.00000 0.00000 9 3PZ 0.01772 0.00000 0.00000 0.06269 0.49247 10 4XX 0.58896 0.00000 0.00000 0.67876 0.62613 11 4YY -0.55941 0.00000 0.00000 -0.63927 0.63874 12 4ZZ 0.00595 0.00000 0.00000 -0.00180 -0.52387 13 4XY 0.00000 0.00000 0.76110 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.60157 0.00000 0.00000 0.00000 16 2 O 1S 0.00467 0.00000 0.00000 -0.00572 0.07003 17 2S 0.00627 0.00000 0.00000 -0.01266 0.49836 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.17641 0.00000 0.00000 0.00000 20 2PZ 0.01138 0.00000 0.00000 0.00426 0.44992 21 3S -0.02837 0.00000 0.00000 0.13405 -0.63136 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00761 0.00000 0.00000 0.00000 24 3PZ -0.01772 0.00000 0.00000 0.06269 -0.49247 25 4XX 0.58896 0.00000 0.00000 -0.67876 0.62613 26 4YY -0.55941 0.00000 0.00000 0.63927 0.63874 27 4ZZ 0.00595 0.00000 0.00000 0.00180 -0.52387 28 4XY 0.00000 0.00000 -0.76110 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.60157 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.57398 2.60424 2.80081 3.18260 3.52150 1 1 O 1S 0.00000 0.00000 -0.02324 -0.28236 -0.35121 2 2S 0.00000 0.00000 -0.31294 0.55707 -0.04960 3 2PX -0.03833 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.03802 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.62353 -0.09925 0.19824 6 3S 0.00000 0.00000 3.43651 1.38975 4.36849 7 3PX -0.52836 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.52899 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.23343 -0.02600 -1.29695 10 4XX 0.00000 0.00000 -0.49276 -0.89473 -1.24711 11 4YY 0.00000 0.00000 -0.50549 -0.90313 -1.25930 12 4ZZ 0.00000 0.00000 1.46217 -0.90592 -1.01396 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.04903 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.04904 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.02324 -0.28236 0.35121 17 2S 0.00000 0.00000 0.31294 0.55707 0.04960 18 2PX 0.03833 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.03802 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.62353 0.09925 0.19824 21 3S 0.00000 0.00000 -3.43651 1.38975 -4.36849 22 3PX 0.52836 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.52899 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.23343 0.02600 -1.29695 25 4XX 0.00000 0.00000 0.49276 -0.89473 1.24711 26 4YY 0.00000 0.00000 0.50549 -0.90313 1.25930 27 4ZZ 0.00000 0.00000 -1.46217 -0.90592 1.01396 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.04903 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.04904 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08026 2 2S -0.19662 0.57590 3 2PX 0.00000 0.00000 0.41971 4 2PY 0.00000 0.00000 0.00000 1.00941 5 2PZ -0.05128 0.08380 0.00000 0.00000 0.55130 6 3S -0.24101 0.59485 0.00000 0.00000 0.33683 7 3PX 0.00000 0.00000 0.24068 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.67273 0.00000 9 3PZ -0.02826 0.04685 0.00000 0.00000 0.23076 10 4XX -0.01635 0.00260 0.00000 0.00000 0.00496 11 4YY -0.01041 -0.01080 0.00000 0.00000 0.00259 12 4ZZ -0.01273 -0.00051 0.00000 0.00000 -0.05186 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03493 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02413 0.00000 16 2 O 1S 0.00054 0.00670 0.00000 0.00000 0.04524 17 2S 0.00670 -0.02171 0.00000 0.00000 -0.13592 18 2PX 0.00000 0.00000 0.41971 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.14085 0.00000 20 2PZ -0.04524 0.13592 0.00000 0.00000 -0.47028 21 3S 0.04809 -0.15070 0.00000 0.00000 0.06234 22 3PX 0.00000 0.00000 0.24068 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.19425 0.00000 24 3PZ -0.00234 0.01048 0.00000 0.00000 -0.20956 25 4XX 0.00323 -0.00519 0.00000 0.00000 0.00191 26 4YY 0.00354 -0.00572 0.00000 0.00000 0.00429 27 4ZZ -0.01345 0.03049 0.00000 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0.00401 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 -0.00291 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00214 16 17 18 19 20 16 2 O 1S 2.08026 17 2S -0.19662 0.57590 18 2PX 0.00000 0.00000 0.41971 19 2PY 0.00000 0.00000 0.00000 1.00941 20 2PZ 0.05128 -0.08380 0.00000 0.00000 0.55130 21 3S -0.24101 0.59485 0.00000 0.00000 -0.33683 22 3PX 0.00000 0.00000 0.24068 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.67273 0.00000 24 3PZ 0.02826 -0.04685 0.00000 0.00000 0.23076 25 4XX -0.01635 0.00260 0.00000 0.00000 -0.00496 26 4YY -0.01041 -0.01080 0.00000 0.00000 -0.00259 27 4ZZ -0.01273 -0.00051 0.00000 0.00000 0.05186 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03493 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02413 0.00000 21 22 23 24 25 21 3S 0.73920 22 3PX 0.00000 0.13801 23 3PY 0.00000 0.00000 0.45853 24 3PZ -0.14668 0.00000 0.00000 0.10081 25 4XX 0.00552 0.00000 0.00000 -0.00179 0.00020 26 4YY -0.00841 0.00000 0.00000 -0.00043 0.00013 27 4ZZ -0.02653 0.00000 0.00000 0.02002 -0.00046 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02003 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01187 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00038 27 4ZZ -0.00046 0.00567 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00291 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00232 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08026 2 2S -0.04595 0.57590 3 2PX 0.00000 0.00000 0.41971 4 2PY 0.00000 0.00000 0.00000 1.00941 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55130 6 3S -0.04032 0.45425 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12071 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.33739 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11573 10 4XX -0.00055 0.00142 0.00000 0.00000 0.00000 11 4YY -0.00035 -0.00591 0.00000 0.00000 0.00000 12 4ZZ -0.00043 -0.00028 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 -0.00059 17 2S 0.00003 -0.00211 0.00000 0.00000 0.02075 18 2PX 0.00000 0.00000 0.02045 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00686 0.00000 20 2PZ -0.00059 0.02075 0.00000 0.00000 0.10101 21 3S 0.00219 -0.04052 0.00000 0.00000 -0.01226 22 3PX 0.00000 0.00000 0.04086 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.03298 0.00000 24 3PZ -0.00024 0.00508 0.00000 0.00000 0.04136 25 4XX 0.00000 -0.00032 0.00000 0.00000 -0.00016 26 4YY 0.00000 -0.00035 0.00000 0.00000 -0.00035 27 4ZZ -0.00095 0.01155 0.00000 0.00000 0.01564 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00683 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00745 0.00000 6 7 8 9 10 6 3S 0.73920 7 3PX 0.00000 0.13801 8 3PY 0.00000 0.00000 0.45853 9 3PZ 0.00000 0.00000 0.00000 0.10081 10 4XX 0.00386 0.00000 0.00000 0.00000 0.00020 11 4YY -0.00588 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01855 0.00000 0.00000 0.00000 -0.00015 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 0.00219 0.00000 0.00000 -0.00024 0.00000 17 2S -0.04052 0.00000 0.00000 0.00508 -0.00032 18 2PX 0.00000 0.04086 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.03298 0.00000 0.00000 20 2PZ -0.01226 0.00000 0.00000 0.04136 -0.00016 21 3S -0.09789 0.00000 0.00000 -0.04439 -0.00116 22 3PX 0.00000 0.07053 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.09963 0.00000 0.00000 24 3PZ -0.04439 0.00000 0.00000 0.01668 -0.00042 25 4XX -0.00116 0.00000 0.00000 -0.00042 -0.00001 26 4YY -0.00060 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00515 0.00000 0.00000 0.00761 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00520 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00582 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ -0.00015 0.00567 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00291 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00232 16 2 O 1S 0.00000 -0.00095 0.00000 0.00000 0.00000 17 2S -0.00035 0.01155 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00683 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00745 20 2PZ -0.00035 0.01564 0.00000 0.00000 0.00000 21 3S -0.00060 0.00515 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00520 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00582 24 3PZ -0.00037 0.00761 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00018 0.00000 0.00000 0.00000 27 4ZZ -0.00018 0.00199 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 0.00118 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 17 18 19 20 16 2 O 1S 2.08026 17 2S -0.04595 0.57590 18 2PX 0.00000 0.00000 0.41971 19 2PY 0.00000 0.00000 0.00000 1.00941 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55130 21 3S -0.04032 0.45425 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12071 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.33739 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11573 25 4XX -0.00055 0.00142 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00591 0.00000 0.00000 0.00000 27 4ZZ -0.00043 -0.00028 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 0.73920 22 3PX 0.00000 0.13801 23 3PY 0.00000 0.00000 0.45853 24 3PZ 0.00000 0.00000 0.00000 0.10081 25 4XX 0.00386 0.00000 0.00000 0.00000 0.00020 26 4YY -0.00588 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01855 0.00000 0.00000 0.00000 -0.00015 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 0.00038 27 4ZZ -0.00015 0.00567 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00291 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00232 Gross orbital populations: 1 1 1 O 1S 1.99313 2 2S 0.97356 3 2PX 0.60857 4 2PY 1.31441 5 2PZ 0.83244 6 3S 0.94308 7 3PX 0.37531 8 3PY 0.66913 9 3PZ 0.24185 10 4XX 0.00274 11 4YY -0.01367 12 4ZZ 0.02688 13 4XY 0.00000 14 4XZ 0.01612 15 4YZ 0.01646 16 2 O 1S 1.99313 17 2S 0.97356 18 2PX 0.60857 19 2PY 1.31441 20 2PZ 0.83244 21 3S 0.94308 22 3PX 0.37531 23 3PY 0.66913 24 3PZ 0.24185 25 4XX 0.00274 26 4YY -0.01367 27 4ZZ 0.02688 28 4XY 0.00000 29 4XZ 0.01612 30 4YZ 0.01646 Condensed to atoms (all electrons): 1 2 1 O 7.914387 0.085613 2 O 0.085613 7.914387 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): = 42.1422 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= -8.9143 YY= -10.6551 ZZ= -10.3613 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0626 YY= -0.6782 ZZ= -0.3844 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= -5.5730 YYYY= -7.2170 ZZZZ= -26.7197 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1316 XXZZ= -5.1215 YYZZ= -6.3902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.870113673708D+01 E-N=-4.121315464142D+02 KE= 1.491514052581D+02 Symmetry AG KE= 6.935226463802D+01 Symmetry B1G KE= 2.164637939852D-34 Symmetry B2G KE= 5.550830420885D-33 Symmetry B3G KE= 5.964056505093D+00 Symmetry AU KE= 4.846506862561D-34 Symmetry B1U KE= 6.471684027454D+01 Symmetry B2U KE= 4.607597413855D+00 Symmetry B3U KE= 4.510646426612D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.303530 29.039007 2 (SGU)--O -19.303239 29.034912 3 (SGG)--O -1.307053 2.908443 4 (SGU)--O -0.787055 3.323508 5 (SGG)--O -0.536112 2.728683 6 (PIU)--O -0.528824 2.255323 7 (PIU)--O -0.519869 2.303799 8 (PIG)--O -0.238170 2.982028 9 (PIG)--V -0.166818 2.910073 10 (SGU)--V 0.259960 3.836172 11 (SGG)--V 0.676174 1.844744 12 (SGU)--V 0.719092 2.977961 13 (PIU)--V 0.788920 3.322618 14 (PIU)--V 0.806835 3.284283 15 (SGG)--V 0.847521 2.598338 16 (PIG)--V 0.916120 3.264093 17 (PIG)--V 0.927673 3.192410 18 (SGU)--V 1.301395 2.450683 19 (PIU)--V 1.502545 2.884440 20 (DLTG)--V 1.523102 2.608475 21 (DLTG)--V 1.524863 2.609218 22 (PIU)--V 1.533892 2.874300 23 (DLTU)--V 1.940568 3.052252 24 (DLTU)--V 1.942482 3.053088 25 (SGG)--V 2.480642 4.382351 26 (PIG)--V 2.573977 3.791844 27 (PIG)--V 2.604239 3.791571 28 (SGU)--V 2.800810 5.093866 29 (SGG)--V 3.182605 9.303211 30 (SGU)--V 3.521504 9.790940 Total kinetic energy from orbitals= 1.491514052581D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 -19.14928 2 O 1 S Val( 2S) 1.78675 -0.97166 3 O 1 S Ryd( 3S) 0.01419 0.96949 4 O 1 S Ryd( 4S) 0.00000 3.22936 5 O 1 px Val( 2p) 0.99606 -0.33944 6 O 1 px Ryd( 3p) 0.00000 0.85452 7 O 1 py Val( 2p) 1.99137 -0.37268 8 O 1 py Ryd( 3p) 0.00557 0.87024 9 O 1 pz Val( 2p) 1.19189 -0.30771 10 O 1 pz Ryd( 3p) 0.00500 0.90278 11 O 1 dxy Ryd( 3d) 0.00000 1.73183 12 O 1 dxz Ryd( 3d) 0.00394 2.02787 13 O 1 dyz Ryd( 3d) 0.00306 2.05974 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73358 15 O 1 dz2 Ryd( 3d) 0.00214 2.60346 16 O 2 S Cor( 1S) 1.99992 -19.14928 17 O 2 S Val( 2S) 1.78675 -0.97166 18 O 2 S Ryd( 3S) 0.01419 0.96949 19 O 2 S Ryd( 4S) 0.00000 3.22936 20 O 2 px Val( 2p) 0.99606 -0.33944 21 O 2 px Ryd( 3p) 0.00000 0.85452 22 O 2 py Val( 2p) 1.99137 -0.37268 23 O 2 py Ryd( 3p) 0.00557 0.87024 24 O 2 pz Val( 2p) 1.19189 -0.30771 25 O 2 pz Ryd( 3p) 0.00500 0.90278 26 O 2 dxy Ryd( 3d) 0.00000 1.73183 27 O 2 dxz Ryd( 3d) 0.00394 2.02787 28 O 2 dyz Ryd( 3d) 0.00306 2.05974 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73358 30 O 2 dz2 Ryd( 3d) 0.00214 2.60346 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99992 5.96607 0.03401 8.00000 O 2 0.00000 1.99992 5.96607 0.03401 8.00000 ======================================================================= * Total * 0.00000 3.99985 11.93214 0.06801 16.00000 Natural Population -------------------------------------------------------- Core 3.99985 ( 99.9962% of 4) Valence 11.93214 ( 99.4345% of 12) Natural Minimal Basis 15.93199 ( 99.5749% of 16) Natural Rydberg Basis 0.06801 ( 0.4251% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.18)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.79)2p( 4.18)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 15.98713 0.01287 2 2 0 4 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99985 ( 99.996% of 4) Valence Lewis 11.98729 ( 99.894% of 12) ================== ============================ Total Lewis 15.98713 ( 99.920% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01287 ( 0.080% of 16) ================== ============================ Total non-Lewis 0.01287 ( 0.080% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 22.12%)p 3.51( 77.68%)d 0.01( 0.20%) 0.0000 -0.4572 0.1102 0.0002 0.0000 0.0000 0.0000 0.0000 0.8788 -0.0675 0.0000 0.0000 0.0000 -0.0045 -0.0447 ( 50.00%) 0.7071* O 2 s( 22.12%)p 3.51( 77.68%)d 0.01( 0.20%) 0.0000 -0.4572 0.1102 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8788 0.0675 0.0000 0.0000 0.0000 -0.0045 -0.0447 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0627 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0627 0.0000 0.0000 0.0000 3. (1.99992) 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. (1.99992) 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. (1.99917) LP ( 1) O 1 s( 79.00%)p 0.27( 20.99%)d 0.00( 0.01%) -0.0001 0.8884 0.0284 0.0001 0.0000 0.0000 0.0000 0.0000 0.4582 -0.0013 0.0000 0.0000 0.0000 0.0065 -0.0081 6. (1.99447) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0309 0.0000 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 7. (1.99917) LP ( 1) O 2 s( 79.00%)p 0.27( 20.99%)d 0.00( 0.01%) -0.0001 0.8884 0.0284 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4582 0.0013 0.0000 0.0000 0.0000 0.0065 -0.0081 8. (1.99447) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0309 0.0000 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 9. (0.00553) RY*( 1) O 1 s( 0.00%)p 1.00( 66.17%)d 0.51( 33.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.8134 0.0000 0.0000 0.0000 0.0000 0.5816 0.0000 0.0000 10. (0.00088) RY*( 2) O 1 s( 49.21%)p 1.03( 50.77%)d 0.00( 0.02%) 0.0000 0.0393 0.6990 -0.0441 0.0000 0.0000 0.0000 0.0000 -0.1217 -0.7021 0.0000 0.0000 0.0000 0.0075 -0.0106 11. (0.00001) RY*( 3) O 1 s( 4.95%)p 0.03( 0.17%)d19.17( 94.88%) 12. (0.00000) RY*( 4) O 1 s( 94.78%)p 0.00( 0.11%)d 0.05( 5.12%) 13. (0.00001) RY*( 5) O 1 s( 49.73%)p 1.01( 50.27%)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( 0.39%)d99.99( 99.61%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 33.89%)d 1.95( 66.11%) 17. (0.00000) RY*( 9) O 1 s( 0.22%)p 0.03( 0.01%)d99.99( 99.77%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%) 19. (0.00553) RY*( 1) O 2 s( 0.00%)p 1.00( 66.17%)d 0.51( 33.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.8134 0.0000 0.0000 0.0000 0.0000 -0.5816 0.0000 0.0000 20. (0.00088) RY*( 2) O 2 s( 49.21%)p 1.03( 50.77%)d 0.00( 0.02%) 0.0000 0.0393 0.6990 -0.0441 0.0000 0.0000 0.0000 0.0000 0.1217 0.7021 0.0000 0.0000 0.0000 0.0075 -0.0106 21. (0.00001) RY*( 3) O 2 s( 4.95%)p 0.03( 0.17%)d19.17( 94.88%) 22. (0.00000) RY*( 4) O 2 s( 94.78%)p 0.00( 0.11%)d 0.05( 5.12%) 23. (0.00001) RY*( 5) O 2 s( 49.73%)p 1.01( 50.27%)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( 0.39%)d99.99( 99.61%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 33.89%)d 1.95( 66.11%) 27. (0.00000) RY*( 9) O 2 s( 0.22%)p 0.03( 0.01%)d99.99( 99.77%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 22.12%)p 3.51( 77.68%)d 0.01( 0.20%) ( 50.00%) -0.7071* O 2 s( 22.12%)p 3.51( 77.68%)d 0.01( 0.20%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.0 90.0 90.0 0.0 90.0 6. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) O 2 1.14 20.19 0.136 4. CR ( 1) O 2 / 10. RY*( 2) O 1 1.14 20.19 0.136 5. LP ( 1) O 1 / 20. RY*( 2) O 2 1.42 1.93 0.047 6. LP ( 2) O 1 / 19. RY*( 1) O 2 5.63 1.61 0.085 6. LP ( 2) O 1 / 26. RY*( 8) O 2 0.51 2.07 0.029 7. LP ( 1) O 2 / 10. RY*( 2) O 1 1.42 1.93 0.047 8. LP ( 2) O 2 / 9. RY*( 1) O 1 5.63 1.61 0.085 8. LP ( 2) O 2 / 16. RY*( 8) O 1 0.51 2.07 0.029 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 -1.15637 2. BD ( 2) O 1 - O 2 2.00000 -0.52882 3. CR ( 1) O 1 1.99992 -19.14943 20(v) 4. CR ( 1) O 2 1.99992 -19.14943 10(v) 5. LP ( 1) O 1 1.99917 -0.88901 20(v) 6. LP ( 2) O 1 1.99447 -0.37454 19(v),26(v) 7. LP ( 1) O 2 1.99917 -0.88901 10(v) 8. LP ( 2) O 2 1.99447 -0.37454 9(v),16(v) 9. RY*( 1) O 1 0.00553 1.23536 10. RY*( 2) O 1 0.00088 1.03610 11. RY*( 3) O 1 0.00001 2.64351 12. RY*( 4) O 1 0.00000 3.14270 13. RY*( 5) O 1 0.00001 0.82090 14. RY*( 6) O 1 0.00000 1.73183 15. RY*( 7) O 1 0.00000 2.02534 16. RY*( 8) O 1 0.00000 1.69649 17. RY*( 9) O 1 0.00000 1.76664 18. RY*( 10) O 1 0.00000 0.85441 19. RY*( 1) O 2 0.00553 1.23536 20. RY*( 2) O 2 0.00088 1.03610 21. RY*( 3) O 2 0.00001 2.64351 22. RY*( 4) O 2 0.00000 3.14270 23. RY*( 5) O 2 0.00001 0.82090 24. RY*( 6) O 2 0.00000 1.73183 25. RY*( 7) O 2 0.00000 2.02534 26. RY*( 8) O 2 0.00000 1.69649 27. RY*( 9) O 2 0.00000 1.76664 28. RY*( 10) O 2 0.00000 0.85441 29. BD*( 1) O 1 - O 2 0.00000 0.43360 30. BD*( 2) O 1 - O 2 0.00000 -0.14475 ------------------------------- Total Lewis 15.98713 ( 99.9196%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01287 ( 0.0804%) ------------------------------- 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 0.000000000 0.000000000 -0.063207766 2 8 0.000000000 0.000000000 0.063207766 ------------------------------------------------------------------- Cartesian Forces: Max 0.063207766 RMS 0.036493021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063207766 RMS 0.063207766 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.15551 ITU= 0 Eigenvalues --- 1.15551 RFO step: Lambda=-3.44726271D-03 EMin= 1.15550755D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03856461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.06321 0.00000 0.05454 0.05454 2.28442 Item Value Threshold Converged? Maximum Force 0.063208 0.000450 NO RMS Force 0.063208 0.000300 NO Maximum Displacement 0.027269 0.001800 NO RMS Displacement 0.038565 0.001200 NO Predicted change in Energy=-1.728758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.604430 2 8 0 0.000000 0.000000 0.604430 --------------------------------------------------------------------- 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 0.604430 2 8 0 0.000000 0.000000 -0.604430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2427030 43.2427030 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 28.0159200164 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= 9.98D-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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_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=995061. 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) = -150.257350000 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0082 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 0.000000000 0.000000000 -0.011211419 2 8 0.000000000 0.000000000 0.011211419 ------------------------------------------------------------------- Cartesian Forces: Max 0.011211419 RMS 0.006472916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011211419 RMS 0.011211419 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= -1.98D-03 DEPred=-1.73D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 5.0454D-01 1.6362D-01 Trust test= 1.15D+00 RLast= 5.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.95339 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.95339 RFO step: Lambda= 0.00000000D+00 EMin= 9.53386279D-01 Quartic linear search produced a step of 0.24597. Iteration 1 RMS(Cart)= 0.00948582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.11D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28442 0.01121 0.01341 0.00000 0.01341 2.29783 Item Value Threshold Converged? Maximum Force 0.011211 0.000450 NO RMS Force 0.011211 0.000300 NO Maximum Displacement 0.006707 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-6.461446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.607980 2 8 0 0.000000 0.000000 0.607980 --------------------------------------------------------------------- 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 0.607980 2 8 0 0.000000 0.000000 -0.607980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7392659 42.7392659 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 27.8523601307 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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_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=995061. 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) = -150.257424350 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 0.000000000 0.000000000 0.000032065 2 8 0.000000000 0.000000000 -0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032065 RMS 0.000018513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032065 RMS 0.000032065 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -7.44D-05 DEPred=-6.46D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0245D-02 Trust test= 1.15D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.83813 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.83813 RFO step: Lambda= 0.00000000D+00 EMin= 8.38129265D-01 Quartic linear search produced a step of -0.00293. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29783 -0.00003 -0.00004 0.00000 -0.00004 2.29779 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-6.129527D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.607980 2 8 0 0.000000 0.000000 0.607980 --------------------------------------------------------------------- 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 0.607980 2 8 0 0.000000 0.000000 -0.607980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7392659 42.7392659 ********************************************************************** 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 -1.27668 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51528 -0.50756 -0.25016 Alpha virt. eigenvalues -- -0.17926 0.21208 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86023 0.91525 0.92700 1.28458 Alpha virt. eigenvalues -- 1.48360 1.51446 1.53777 1.53952 1.92370 Alpha virt. eigenvalues -- 1.92560 2.41016 2.53685 2.56708 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50548 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27668 -0.79819 -0.53152 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35372 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 -0.18280 0.13213 0.46815 6 3S 0.00494 0.00927 0.22369 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 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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 0.01726 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00571 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 0.03900 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.02812 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04440 25 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00011 26 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00028 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 0.00579 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00631 0.00000 6 7 8 9 10 6 3S 0.72774 7 3PX 0.00000 0.14408 8 3PY 0.00000 0.00000 0.44750 9 3PZ 0.00000 0.00000 0.00000 0.10475 10 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 11 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 -0.00024 18 2PX 0.00000 0.03900 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.02812 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04440 -0.00011 21 3S -0.09129 0.00000 0.00000 -0.04493 -0.00098 22 3PX 0.00000 0.07064 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.08465 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02093 -0.00037 25 4XX -0.00098 0.00000 0.00000 -0.00037 -0.00001 26 4YY -0.00048 0.00000 0.00000 -0.00031 0.00000 27 4ZZ 0.00465 0.00000 0.00000 0.00798 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00489 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00542 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00013 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00263 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00027 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00579 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00631 20 2PZ -0.00028 0.01517 0.00000 0.00000 0.00000 21 3S -0.00048 0.00465 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00489 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00542 24 3PZ -0.00031 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00016 0.00000 0.00000 0.00000 27 4ZZ -0.00016 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 0.00103 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04643 0.58263 18 2PX 0.00000 0.00000 0.41866 19 2PY 0.00000 0.00000 0.00000 1.00554 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 0.12317 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.33363 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00054 0.00144 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00589 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 0.72774 22 3PX 0.00000 0.14408 23 3PY 0.00000 0.00000 0.44750 24 3PZ 0.00000 0.00000 0.00000 0.10475 25 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 0.00036 27 4ZZ -0.00013 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00263 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98030 3 2PX 0.60389 4 2PY 1.31166 5 2PZ 0.81143 6 3S 0.94536 7 3PX 0.38178 8 3PY 0.67377 9 3PZ 0.25289 10 4XX 0.00277 11 4YY -0.01355 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01434 15 4YZ 0.01457 16 2 O 1S 1.99318 17 2S 0.98030 18 2PX 0.60389 19 2PY 1.31166 20 2PZ 0.81143 21 3S 0.94536 22 3PX 0.38178 23 3PY 0.67377 24 3PZ 0.25289 25 4XX 0.00277 26 4YY -0.01355 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01434 30 4YZ 0.01457 Condensed to atoms (all electrons): 1 2 1 O 7.901686 0.098314 2 O 0.098314 7.901686 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): = 43.4113 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= -8.9748 YY= -10.7090 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0193 YY= -0.7149 ZZ= -0.3044 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= -5.6463 YYYY= -7.2753 ZZZZ= -27.8486 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -5.3250 YYZZ= -6.6138 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785236013066D+01 E-N=-4.103812687560D+02 KE= 1.490170578209D+02 Symmetry AG KE= 6.923905165197D+01 Symmetry B1G KE= 1.897178785545D-34 Symmetry B2G KE= 1.101135754774D-33 Symmetry B3G KE= 5.933020957773D+00 Symmetry AU KE= 4.117672283532D-34 Symmetry B1U KE= 6.475496655899D+01 Symmetry B2U KE= 4.595203360356D+00 Symmetry B3U KE= 4.494815291834D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307350 29.039969 2 (SGU)--O -19.307112 29.036922 3 (SGG)--O -1.276684 2.862751 4 (SGU)--O -0.798192 3.340561 5 (SGG)--O -0.531518 2.716805 6 (PIU)--O -0.515279 2.247408 7 (PIU)--O -0.507559 2.297602 8 (PIG)--O -0.250156 2.966510 9 (PIG)--V -0.179264 2.895930 10 (SGU)--V 0.212081 3.894876 11 (SGG)--V 0.676953 1.855003 12 (SGU)--V 0.715028 2.862917 13 (PIU)--V 0.792342 3.376183 14 (PIU)--V 0.809671 3.334192 15 (SGG)--V 0.860231 2.640482 16 (PIG)--V 0.915247 3.261861 17 (PIG)--V 0.926995 3.191461 18 (SGU)--V 1.284580 2.405330 19 (PIU)--V 1.483602 2.811469 20 (PIU)--V 1.514460 2.803266 21 (DLTG)--V 1.537769 2.617632 22 (DLTG)--V 1.539515 2.618414 23 (DLTU)--V 1.923700 3.032573 24 (DLTU)--V 1.925598 3.033324 25 (SGG)--V 2.410160 4.338671 26 (PIG)--V 2.536849 3.751113 27 (PIG)--V 2.567076 3.750933 28 (SGU)--V 2.805483 4.890630 29 (SGG)--V 3.171846 9.314901 30 (SGU)--V 3.505479 9.742192 Total kinetic energy from orbitals= 1.490170578209D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16344 2 O 1 S Val( 2S) 1.80819 -0.98131 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) 0.99646 -0.34018 6 O 1 px Ryd( 3p) 0.00000 0.85499 7 O 1 py Val( 2p) 1.99303 -0.37363 8 O 1 py Ryd( 3p) 0.00424 0.87049 9 O 1 pz Val( 2p) 1.17283 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91084 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00353 2.00194 13 O 1 dyz Ryd( 3d) 0.00274 2.03339 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56479 16 O 2 S Cor( 1S) 1.99994 -19.16344 17 O 2 S Val( 2S) 1.80819 -0.98131 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) 0.99646 -0.34018 21 O 2 px Ryd( 3p) 0.00000 0.85499 22 O 2 py Val( 2p) 1.99303 -0.37363 23 O 2 py Ryd( 3p) 0.00424 0.87049 24 O 2 pz Val( 2p) 1.17283 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91084 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00353 2.00194 28 O 2 dyz Ryd( 3d) 0.00274 2.03339 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56479 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( 19.93%)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 -0.0459 ( 50.00%) 0.7071* O 2 s( 19.93%)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 -0.0459 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 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 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 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 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 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 -0.0229 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 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0229 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 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.6189 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 0.6367 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1108 -0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 11. (0.00001) RY*( 3) O 1 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 12. (0.00000) RY*( 4) O 1 s( 58.12%)p 0.72( 41.88%)d 0.00( 0.00%) 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( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 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 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 -0.6189 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 0.6367 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1108 0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 21. (0.00001) RY*( 3) O 2 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 22. (0.00000) RY*( 4) O 2 s( 58.12%)p 0.72( 41.88%)d 0.00( 0.00%) 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( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 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( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.93%)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 0.0 90.0 90.0 0.0 90.0 6. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 -1.08717 2. BD ( 2) O 1 - O 2 2.00000 -0.51528 3. CR ( 1) O 1 1.99994 -19.16355 20(v) 4. CR ( 1) O 2 1.99994 -19.16355 10(v) 5. LP ( 1) O 1 1.99946 -0.90188 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90188 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27574 10. RY*( 2) O 1 0.00059 1.06554 11. RY*( 3) O 1 0.00001 2.56031 12. RY*( 4) O 1 0.00000 0.82492 13. RY*( 5) O 1 0.00000 3.18896 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.99971 16. RY*( 8) O 1 0.00000 1.62970 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 1.27574 20. RY*( 2) O 2 0.00059 1.06554 21. RY*( 3) O 2 0.00001 2.56031 22. RY*( 4) O 2 0.00000 0.82492 23. RY*( 5) O 2 0.00000 3.18896 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.99971 26. RY*( 8) O 2 0.00000 1.62970 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 0.35931 30. BD*( 2) O 1 - O 2 0.00000 -0.16093 ------------------------------- 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-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|O2|JAP18|07- Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|O,0.,0.,-0.607979 7402|O,0.,0.,0.6079797402||Version=EM64W-G09RevD.01|HF=-150.2574244|RM SD=2.340e-009|RMSF=1.851e-005|Dipole=0.,0.,0.|Quadrupole=0.7578207,-0. 5314785,-0.2263421,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:24:19 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_O2_OPTIMISATION.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,-0.6079797402 O,0,0.,0.,0.6079797402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 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 0.000000 0.000000 -0.607980 2 8 0 0.000000 0.000000 0.607980 --------------------------------------------------------------------- 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 0.607980 2 8 0 0.000000 0.000000 -0.607980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7392659 42.7392659 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 27.8523601307 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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_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=995061. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -150.257424350 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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 0.70891966D-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= 6.11D-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 4.82D-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 -1.27668 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51528 -0.50756 -0.25016 Alpha virt. eigenvalues -- -0.17926 0.21208 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86023 0.91525 0.92700 1.28458 Alpha virt. eigenvalues -- 1.48360 1.51446 1.53777 1.53952 1.92370 Alpha virt. eigenvalues -- 1.92560 2.41016 2.53685 2.56708 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50548 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27668 -0.79819 -0.53152 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35372 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 -0.18280 0.13213 0.46815 6 3S 0.00494 0.00927 0.22369 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 -0.00497 -0.00564 -0.00187 0.00488 0.00232 11 4YY -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 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 0.35372 -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 0.18280 0.13213 -0.46815 21 3S 0.00494 -0.00927 0.22369 -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 -0.00497 0.00564 -0.00187 -0.00488 0.00232 26 4YY -0.00494 0.00559 -0.01054 0.00343 -0.00105 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 -- -0.51528 -0.50756 -0.25016 -0.17926 0.21208 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 0.45753 0.00000 0.00000 0.52469 0.00000 4 2PY 0.00000 0.46560 0.53478 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52283 6 3S 0.00000 0.00000 0.00000 0.00000 1.05195 7 3PX 0.26840 0.00000 0.00000 0.41065 0.00000 8 3PY 0.00000 0.26212 0.39375 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00535 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01218 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00605 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00304 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03627 0.00000 0.00000 0.00610 0.00000 15 4YZ 0.00000 -0.03171 0.00626 0.00000 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 0.45753 0.00000 0.00000 -0.52469 0.00000 19 2PY 0.00000 0.46560 -0.53478 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52283 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05195 22 3PX 0.26840 0.00000 0.00000 -0.41065 0.00000 23 3PY 0.00000 0.26212 -0.39375 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00535 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.01218 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00605 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00304 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03627 0.00000 0.00000 0.00610 0.00000 30 4YZ 0.00000 0.03171 0.00626 0.00000 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 0.86023 1 1 O 1S -0.01695 0.00044 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27177 0.00000 0.00000 0.03138 3 2PX 0.00000 0.00000 0.66069 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.65628 0.00000 5 2PZ -0.10435 -0.54168 0.00000 0.00000 -0.54000 6 3S 1.39578 -0.61516 0.00000 0.00000 0.15231 7 3PX 0.00000 0.00000 -0.63286 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63553 0.00000 9 3PZ 0.00720 1.43954 0.00000 0.00000 0.79536 10 4XX -0.25809 -0.05107 0.00000 0.00000 -0.07084 11 4YY -0.26693 -0.05130 0.00000 0.00000 -0.05370 12 4ZZ -0.35892 -0.36716 0.00000 0.00000 0.16601 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07123 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.06973 0.00000 16 2 O 1S -0.01695 -0.00044 0.00000 0.00000 0.02152 17 2S -0.91893 0.27177 0.00000 0.00000 0.03138 18 2PX 0.00000 0.00000 0.66069 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.65628 0.00000 20 2PZ 0.10435 -0.54168 0.00000 0.00000 0.54000 21 3S 1.39578 0.61516 0.00000 0.00000 0.15231 22 3PX 0.00000 0.00000 -0.63286 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63553 0.00000 24 3PZ -0.00720 1.43954 0.00000 0.00000 -0.79536 25 4XX -0.25809 0.05107 0.00000 0.00000 -0.07084 26 4YY -0.26693 0.05130 0.00000 0.00000 -0.05370 27 4ZZ -0.35892 0.36716 0.00000 0.00000 0.16601 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07123 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.06973 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92700 1.28458 1.48360 1.51446 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26647 0.00000 0.00000 3 2PX -0.64120 0.00000 0.00000 0.15700 0.00000 4 2PY 0.00000 -0.63281 0.00000 0.00000 0.15171 5 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 6 3S 0.00000 0.00000 4.83794 0.00000 0.00000 7 3PX 1.05857 0.00000 0.00000 0.02244 0.00000 8 3PY 0.00000 1.06469 0.00000 0.00000 0.02134 9 3PZ 0.00000 0.00000 -2.33057 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.32460 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.33826 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 -0.00042 0.00000 0.00000 0.60504 0.00000 15 4YZ 0.00000 0.00020 0.00000 0.00000 0.60547 16 2 O 1S 0.00000 0.00000 0.07072 0.00000 0.00000 17 2S 0.00000 0.00000 1.26647 0.00000 0.00000 18 2PX 0.64120 0.00000 0.00000 0.15700 0.00000 19 2PY 0.00000 0.63281 0.00000 0.00000 0.15171 20 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83794 0.00000 0.00000 22 3PX -1.05857 0.00000 0.00000 0.02244 0.00000 23 3PY 0.00000 -1.06469 0.00000 0.00000 0.02134 24 3PZ 0.00000 0.00000 -2.33057 0.00000 0.00000 25 4XX 0.00000 0.00000 0.32460 0.00000 0.00000 26 4YY 0.00000 0.00000 0.33826 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 -0.00042 0.00000 0.00000 -0.60504 0.00000 30 4YZ 0.00000 0.00020 0.00000 0.00000 -0.60547 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53777 1.53952 1.92370 1.92560 2.41016 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04919 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 -0.54706 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 0.45628 10 4XX 0.00000 0.59309 0.00000 0.67278 0.56616 11 4YY 0.00000 -0.56336 0.00000 -0.63331 0.57962 12 4ZZ 0.00000 0.00534 0.00000 -0.00142 -0.53853 13 4XY 0.66786 0.00000 0.75420 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 0.04919 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 -0.54706 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 -0.45628 25 4XX 0.00000 0.59309 0.00000 -0.67278 0.56616 26 4YY 0.00000 -0.56336 0.00000 0.63331 0.57962 27 4ZZ 0.00000 0.00534 0.00000 0.00142 -0.53853 28 4XY 0.66786 0.00000 -0.75420 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 -- 2.53685 2.56708 2.80548 3.17185 3.50548 1 1 O 1S 0.00000 0.00000 -0.03399 -0.28749 -0.34704 2 2S 0.00000 0.00000 -0.40352 0.51976 -0.01597 3 2PX -0.01089 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01065 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54419 -0.07270 0.19177 6 3S 0.00000 0.00000 3.34849 1.42173 4.09580 7 3PX -0.49702 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.49763 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20548 -0.04676 -1.18367 10 4XX 0.00000 0.00000 -0.52056 -0.92879 -1.22991 11 4YY 0.00000 0.00000 -0.53314 -0.93754 -1.24178 12 4ZZ 0.00000 0.00000 1.43523 -0.86539 -1.02396 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.01428 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.01428 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03399 -0.28749 0.34704 17 2S 0.00000 0.00000 0.40352 0.51976 0.01597 18 2PX 0.01089 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.01065 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54419 0.07270 0.19177 21 3S 0.00000 0.00000 -3.34849 1.42173 -4.09580 22 3PX 0.49702 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.49763 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20548 0.04676 -1.18367 25 4XX 0.00000 0.00000 0.52056 -0.92879 1.22991 26 4YY 0.00000 0.00000 0.53314 -0.93754 1.24178 27 4ZZ 0.00000 0.00000 -1.43523 -0.86539 1.02396 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.01428 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.01428 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 0.41866 4 2PY 0.00000 0.00000 0.00000 1.00554 5 2PZ -0.04982 0.08256 0.00000 0.00000 0.54009 6 3S -0.24265 0.59935 0.00000 0.00000 0.31799 7 3PX 0.00000 0.00000 0.24560 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.66523 0.00000 9 3PZ -0.02647 0.04428 0.00000 0.00000 0.23332 10 4XX -0.01624 0.00263 0.00000 0.00000 0.00417 11 4YY -0.01034 -0.01076 0.00000 0.00000 0.00199 12 4ZZ -0.01336 0.00050 0.00000 0.00000 -0.05036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03319 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02283 0.00000 16 2 O 1S -0.00080 0.00907 0.00000 0.00000 0.04006 17 2S 0.00907 -0.02657 0.00000 0.00000 -0.12342 18 2PX 0.00000 0.00000 0.41866 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.13843 0.00000 20 2PZ -0.04006 0.12342 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14655 0.00000 0.00000 0.06543 22 3PX 0.00000 0.00000 0.24560 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.17706 0.00000 24 3PZ -0.00053 0.00740 0.00000 0.00000 -0.21576 25 4XX 0.00284 -0.00457 0.00000 0.00000 0.00157 26 4YY 0.00309 -0.00501 0.00000 0.00000 0.00378 27 4ZZ -0.01245 0.02912 0.00000 0.00000 -0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03319 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03622 0.00000 6 7 8 9 10 6 3S 0.72774 7 3PX 0.00000 0.14408 8 3PY 0.00000 0.00000 0.44750 9 3PZ 0.14020 0.00000 0.00000 0.10475 10 4XX 0.00503 0.00000 0.00000 0.00154 0.00018 11 4YY -0.00876 0.00000 0.00000 0.00031 0.00011 12 4ZZ -0.02363 0.00000 0.00000 -0.02015 -0.00036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01947 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01169 0.00000 0.00000 16 2 O 1S 0.04802 0.00000 0.00000 0.00053 0.00284 17 2S -0.14655 0.00000 0.00000 -0.00740 -0.00457 18 2PX 0.00000 0.24560 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.17706 0.00000 0.00000 20 2PZ -0.06543 0.00000 0.00000 -0.21576 -0.00157 21 3S -0.18620 0.00000 0.00000 0.07675 -0.00409 22 3PX 0.00000 0.14408 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.17267 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10032 -0.00086 25 4XX -0.00409 0.00000 0.00000 0.00086 -0.00004 26 4YY -0.00199 0.00000 0.00000 0.00073 0.00005 27 4ZZ 0.01122 0.00000 0.00000 -0.01777 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01947 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02155 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00039 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00263 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 16 2 O 1S 0.00309 -0.01245 0.00000 0.00000 0.00000 17 2S -0.00501 0.02912 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03319 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03622 20 2PZ -0.00378 0.04079 0.00000 0.00000 0.00000 21 3S -0.00199 0.01122 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01947 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02155 24 3PZ -0.00073 0.01777 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00011 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00074 0.00000 0.00000 0.00000 27 4ZZ -0.00074 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 -0.00263 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00193 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.19870 0.58263 18 2PX 0.00000 0.00000 0.41866 19 2PY 0.00000 0.00000 0.00000 1.00554 20 2PZ 0.04982 -0.08256 0.00000 0.00000 0.54009 21 3S -0.24265 0.59935 0.00000 0.00000 -0.31799 22 3PX 0.00000 0.00000 0.24560 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.66523 0.00000 24 3PZ 0.02647 -0.04428 0.00000 0.00000 0.23332 25 4XX -0.01624 0.00263 0.00000 0.00000 -0.00417 26 4YY -0.01034 -0.01076 0.00000 0.00000 -0.00199 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 0.03319 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02283 0.00000 21 22 23 24 25 21 3S 0.72774 22 3PX 0.00000 0.14408 23 3PY 0.00000 0.00000 0.44750 24 3PZ -0.14020 0.00000 0.00000 0.10475 25 4XX 0.00503 0.00000 0.00000 -0.00154 0.00018 26 4YY -0.00876 0.00000 0.00000 -0.00031 0.00011 27 4ZZ -0.02363 0.00000 0.00000 0.02015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01947 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01169 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00039 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00263 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 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 0.41866 4 2PY 0.00000 0.00000 0.00000 1.00554 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 0.12317 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.33363 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 10 4XX -0.00054 0.00144 0.00000 0.00000 0.00000 11 4YY -0.00035 -0.00589 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 0.01726 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00571 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 0.03900 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.02812 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04440 25 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00011 26 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00028 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 0.00579 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00631 0.00000 6 7 8 9 10 6 3S 0.72774 7 3PX 0.00000 0.14408 8 3PY 0.00000 0.00000 0.44750 9 3PZ 0.00000 0.00000 0.00000 0.10475 10 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 11 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 -0.00024 18 2PX 0.00000 0.03900 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.02812 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04440 -0.00011 21 3S -0.09129 0.00000 0.00000 -0.04493 -0.00098 22 3PX 0.00000 0.07064 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.08465 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02093 -0.00037 25 4XX -0.00098 0.00000 0.00000 -0.00037 -0.00001 26 4YY -0.00048 0.00000 0.00000 -0.00031 0.00000 27 4ZZ 0.00465 0.00000 0.00000 0.00798 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00489 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00542 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00013 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00263 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00027 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00579 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00631 20 2PZ -0.00028 0.01517 0.00000 0.00000 0.00000 21 3S -0.00048 0.00465 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00489 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00542 24 3PZ -0.00031 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00016 0.00000 0.00000 0.00000 27 4ZZ -0.00016 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 0.00103 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04643 0.58263 18 2PX 0.00000 0.00000 0.41866 19 2PY 0.00000 0.00000 0.00000 1.00554 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 0.12317 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.33363 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00054 0.00144 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00589 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 0.72774 22 3PX 0.00000 0.14408 23 3PY 0.00000 0.00000 0.44750 24 3PZ 0.00000 0.00000 0.00000 0.10475 25 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 0.00036 27 4ZZ -0.00013 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00263 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98030 3 2PX 0.60389 4 2PY 1.31166 5 2PZ 0.81143 6 3S 0.94536 7 3PX 0.38178 8 3PY 0.67377 9 3PZ 0.25289 10 4XX 0.00277 11 4YY -0.01355 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01434 15 4YZ 0.01457 16 2 O 1S 1.99318 17 2S 0.98030 18 2PX 0.60389 19 2PY 1.31166 20 2PZ 0.81143 21 3S 0.94536 22 3PX 0.38178 23 3PY 0.67377 24 3PZ 0.25289 25 4XX 0.00277 26 4YY -0.01355 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01434 30 4YZ 0.01457 Condensed to atoms (all electrons): 1 2 1 O 7.901686 0.098314 2 O 0.098314 7.901686 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): = 43.4113 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= -8.9748 YY= -10.7090 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0193 YY= -0.7149 ZZ= -0.3044 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= -5.6463 YYYY= -7.2753 ZZZZ= -27.8486 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -5.3250 YYZZ= -6.6138 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785236013066D+01 E-N=-4.103812687560D+02 KE= 1.490170578209D+02 Symmetry AG KE= 6.923905165197D+01 Symmetry B1G KE= 1.897178785545D-34 Symmetry B2G KE= 1.437411224317D-32 Symmetry B3G KE= 5.933020957773D+00 Symmetry AU KE= 4.117672283532D-34 Symmetry B1U KE= 6.475496655899D+01 Symmetry B2U KE= 4.595203360356D+00 Symmetry B3U KE= 4.494815291834D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307350 29.039969 2 (SGU)--O -19.307112 29.036922 3 (SGG)--O -1.276684 2.862751 4 (SGU)--O -0.798192 3.340561 5 (SGG)--O -0.531518 2.716805 6 (PIU)--O -0.515279 2.247408 7 (PIU)--O -0.507559 2.297602 8 (PIG)--O -0.250156 2.966510 9 (PIG)--V -0.179264 2.895930 10 (SGU)--V 0.212081 3.894876 11 (SGG)--V 0.676953 1.855003 12 (SGU)--V 0.715028 2.862917 13 (PIU)--V 0.792342 3.376183 14 (PIU)--V 0.809671 3.334192 15 (SGG)--V 0.860231 2.640482 16 (PIG)--V 0.915247 3.261861 17 (PIG)--V 0.926995 3.191461 18 (SGU)--V 1.284580 2.405330 19 (PIU)--V 1.483602 2.811469 20 (PIU)--V 1.514460 2.803266 21 (DLTG)--V 1.537769 2.617632 22 (DLTG)--V 1.539515 2.618414 23 (DLTU)--V 1.923700 3.032573 24 (DLTU)--V 1.925598 3.033324 25 (SGG)--V 2.410160 4.338671 26 (PIG)--V 2.536849 3.751113 27 (PIG)--V 2.567076 3.750933 28 (SGU)--V 2.805483 4.890630 29 (SGG)--V 3.171846 9.314901 30 (SGU)--V 3.505479 9.742192 Total kinetic energy from orbitals= 1.490170578209D+02 Exact polarizability: 4.451 0.000 3.765 0.000 0.000 11.364 Approx polarizability: 6.353 0.000 4.408 0.000 0.000 24.733 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16344 2 O 1 S Val( 2S) 1.80819 -0.98131 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) 0.99646 -0.34018 6 O 1 px Ryd( 3p) 0.00000 0.85499 7 O 1 py Val( 2p) 1.99303 -0.37363 8 O 1 py Ryd( 3p) 0.00424 0.87049 9 O 1 pz Val( 2p) 1.17283 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91084 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00353 2.00194 13 O 1 dyz Ryd( 3d) 0.00274 2.03339 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56479 16 O 2 S Cor( 1S) 1.99994 -19.16344 17 O 2 S Val( 2S) 1.80819 -0.98131 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) 0.99646 -0.34018 21 O 2 px Ryd( 3p) 0.00000 0.85499 22 O 2 py Val( 2p) 1.99303 -0.37363 23 O 2 py Ryd( 3p) 0.00424 0.87049 24 O 2 pz Val( 2p) 1.17283 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91084 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00353 2.00194 28 O 2 dyz Ryd( 3d) 0.00274 2.03339 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56479 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( 19.93%)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 -0.0459 ( 50.00%) 0.7071* O 2 s( 19.93%)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 -0.0459 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 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 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 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 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 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 -0.0229 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 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0229 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 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.6189 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 0.6367 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1108 -0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 11. (0.00001) RY*( 3) O 1 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 12. (0.00000) RY*( 4) O 1 s( 58.12%)p 0.72( 41.88%)d 0.00( 0.00%) 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( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 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 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 -0.6189 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 0.6367 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1108 0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 21. (0.00001) RY*( 3) O 2 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 22. (0.00000) RY*( 4) O 2 s( 58.12%)p 0.72( 41.88%)d 0.00( 0.00%) 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( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 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( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.93%)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 0.0 90.0 90.0 0.0 90.0 6. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 -1.08717 2. BD ( 2) O 1 - O 2 2.00000 -0.51528 3. CR ( 1) O 1 1.99994 -19.16355 20(v) 4. CR ( 1) O 2 1.99994 -19.16355 10(v) 5. LP ( 1) O 1 1.99946 -0.90188 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90188 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27574 10. RY*( 2) O 1 0.00059 1.06554 11. RY*( 3) O 1 0.00001 2.56031 12. RY*( 4) O 1 0.00000 0.82492 13. RY*( 5) O 1 0.00000 3.18896 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.99971 16. RY*( 8) O 1 0.00000 1.62970 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 1.27574 20. RY*( 2) O 2 0.00059 1.06554 21. RY*( 3) O 2 0.00001 2.56031 22. RY*( 4) O 2 0.00000 0.82492 23. RY*( 5) O 2 0.00000 3.18896 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.99971 26. RY*( 8) O 2 0.00000 1.62970 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 0.35931 30. BD*( 2) O 1 - O 2 0.00000 -0.16093 ------------------------------- 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 --- -0.0029 -0.0027 -0.0025 6.1140 6.4498 1643.1129 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 -- 1643.1129 Red. masses -- 15.9949 Frc consts -- 25.4429 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 42.22677 42.22677 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) 2.05116 Rotational constant (GHZ): 42.739266 Zero-point vibrational energy 9828.0 (Joules/Mol) 2.34895 (Kcal/Mol) Vibrational temperatures: 2364.07 (Kelvin) Zero-point correction= 0.003743 (Hartree/Particle) Thermal correction to Energy= 0.006106 Thermal correction to Enthalpy= 0.007051 Thermal correction to Gibbs Free Energy= -0.015201 Sum of electronic and zero-point Energies= -150.253681 Sum of electronic and thermal Energies= -150.251318 Sum of electronic and thermal Enthalpies= -150.250374 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 46.832 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 0.981175D+07 6.991746 16.099091 Total V=0 0.517053D+09 8.713535 20.063656 Vib (Bot) 0.189831D-01 -1.721632 -3.964205 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 0.726784D+02 1.861406 4.286045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000032065 2 8 0.000000000 0.000000000 -0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032065 RMS 0.000018513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032065 RMS 0.000032065 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 0.81711 ITU= 0 Eigenvalues --- 0.81711 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29783 -0.00003 0.00000 -0.00004 -0.00004 2.29779 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-6.291655D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|O2|JAP18|07- Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|O,0.,0.,-0.6079797402|O,0.,0.,0 .6079797402||Version=EM64W-G09RevD.01|HF=-150.2574244|RMSD=0.000e+000| RMSF=1.851e-005|ZeroPoint=0.0037433|Thermal=0.0061064|Dipole=0.,0.,0.| DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Pola r=4.4509684,0.,3.7650054,0.,0.,11.3640437|PG=D*H [C*(O1.O1)]|NImag=0|| 0.00001131,0.,0.00001259,0.,0.,0.81710556,-0.00001131,0.,0.,0.00001131 ,0.,-0.00001259,0.,0.,0.00001259,0.,0.,-0.81710556,0.,0.,0.81710556||0 .,0.,-0.00003207,0.,0.,0.00003207|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:24:46 2019.