Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5892. 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 18-Feb-2016 ****************************************** %chk=H:\1styearlab\H2O2_optimization.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 -1.33758 1.24735 0. H -1.65803 2.15228 0. O -0.01758 1.24735 0. H 0.30287 0.34241 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 1.32 estimate D2E/DX2 ! ! R3 R(3,4) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! ! A2 A(1,3,4) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.337580 1.247346 0.000000 2 1 0 -1.658034 2.152282 0.000000 3 8 0 -0.017580 1.247346 0.000000 4 1 0 0.302875 0.342410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.960000 0.000000 3 O 1.320000 1.873499 0.000000 4 H 1.873499 2.668483 0.960000 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.660000 0.000000 2 1 0 0.904936 -0.980455 0.000000 3 8 0 0.000000 0.660000 0.000000 4 1 0 -0.904936 0.980455 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 353.6114274 31.4020210 28.8408457 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of BG symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.1942656430 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 40 RedAO= T EigKep= 8.28D-03 NBF= 15 5 5 15 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 15 ExpMin= 1.61D-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 (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) Virtual (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (AG) (BU) (BG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1226010. 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) = -151.523527512 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) Virtual (BU) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18598 -19.18587 -1.16131 -0.87680 -0.55689 Alpha occ. eigenvalues -- -0.49871 -0.41521 -0.31978 -0.21588 Alpha virt. eigenvalues -- 0.06898 0.08664 0.18605 0.73346 0.75604 Alpha virt. eigenvalues -- 0.80155 0.86021 0.87290 0.96051 0.98245 Alpha virt. eigenvalues -- 1.02669 1.17062 1.29707 1.47747 1.49027 Alpha virt. eigenvalues -- 1.61458 1.70748 1.95986 2.11755 2.37789 Alpha virt. eigenvalues -- 2.38970 2.47766 2.58414 2.61051 2.73200 Alpha virt. eigenvalues -- 2.88618 3.00601 3.36136 3.48004 3.57518 Alpha virt. eigenvalues -- 3.83799 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -19.18598 -19.18587 -1.16131 -0.87680 -0.55689 1 1 O 1S 0.70208 0.70205 -0.15051 -0.14458 0.01345 2 2S 0.01883 0.01826 0.33926 0.32931 -0.02516 3 2PX 0.00076 0.00067 0.04432 0.12734 -0.17990 4 2PY 0.00092 0.00038 0.12434 -0.09300 0.38317 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00663 0.00831 0.25097 0.35126 -0.04465 7 3PX 0.00024 0.00004 0.01064 0.04660 -0.08185 8 3PY -0.00043 0.00057 0.03976 -0.02518 0.18235 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00515 -0.00556 -0.00279 0.00738 -0.01857 11 4YY -0.00542 -0.00545 0.02670 -0.01346 0.02748 12 4ZZ -0.00542 -0.00558 -0.00945 -0.00440 -0.00394 13 4XY -0.00003 -0.00004 0.00052 0.00052 0.01596 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 H 1S 0.00005 0.00019 0.08353 0.15947 -0.18718 17 2S -0.00119 -0.00071 0.00124 0.02652 -0.10154 18 3PX 0.00028 0.00009 -0.01275 -0.02046 0.01444 19 3PY -0.00021 0.00000 0.00693 0.00503 0.00218 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S 0.70208 -0.70205 -0.15051 0.14458 0.01345 22 2S 0.01883 -0.01826 0.33926 -0.32931 -0.02516 23 2PX -0.00076 0.00067 -0.04432 0.12734 0.17990 24 2PY -0.00092 0.00038 -0.12434 -0.09300 -0.38317 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00663 -0.00831 0.25097 -0.35126 -0.04465 27 3PX -0.00024 0.00004 -0.01064 0.04660 0.08185 28 3PY 0.00043 0.00057 -0.03976 -0.02518 -0.18235 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00515 0.00556 -0.00279 -0.00738 -0.01857 31 4YY -0.00542 0.00545 0.02670 0.01346 0.02748 32 4ZZ -0.00542 0.00558 -0.00945 0.00440 -0.00394 33 4XY -0.00003 0.00004 0.00052 -0.00052 0.01596 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 -0.00019 0.08353 -0.15947 -0.18718 37 2S -0.00119 0.00071 0.00124 -0.02652 -0.10154 38 3PX -0.00028 0.00009 0.01275 -0.02046 -0.01444 39 3PY 0.00021 0.00000 -0.00693 0.00503 -0.00218 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AU)--O (AG)--O (BG)--O (BU)--V Eigenvalues -- -0.49871 -0.41521 -0.31978 -0.21588 0.06898 1 1 O 1S 0.07157 0.00000 0.05328 0.00000 0.08317 2 2S -0.15922 0.00000 -0.09420 0.00000 -0.14346 3 2PX 0.37089 0.00000 0.37358 0.00000 -0.18463 4 2PY 0.04999 0.00000 0.24328 0.00000 -0.19458 5 2PZ 0.00000 0.44536 0.00000 0.50657 0.00000 6 3S -0.26594 0.00000 -0.29160 0.00000 -0.89167 7 3PX 0.20792 0.00000 0.24626 0.00000 -0.32474 8 3PY 0.05034 0.00000 0.16013 0.00000 -0.23104 9 3PZ 0.00000 0.29150 0.00000 0.39844 0.00000 10 4XX 0.01687 0.00000 0.02706 0.00000 0.00933 11 4YY 0.00492 0.00000 0.01376 0.00000 0.04067 12 4ZZ -0.00107 0.00000 0.00052 0.00000 0.02428 13 4XY 0.02423 0.00000 0.00068 0.00000 -0.01711 14 4XZ 0.00000 0.01384 0.00000 0.01709 0.00000 15 4YZ 0.00000 0.02353 0.00000 -0.00750 0.00000 16 2 H 1S 0.12956 0.00000 0.14874 0.00000 0.12007 17 2S 0.08499 0.00000 0.09946 0.00000 0.94368 18 3PX -0.00427 0.00000 0.00143 0.00000 0.00146 19 3PY 0.00669 0.00000 0.00908 0.00000 -0.01308 20 3PZ 0.00000 0.01425 0.00000 0.01824 0.00000 21 3 O 1S -0.07157 0.00000 0.05328 0.00000 -0.08317 22 2S 0.15922 0.00000 -0.09420 0.00000 0.14346 23 2PX 0.37089 0.00000 -0.37358 0.00000 -0.18463 24 2PY 0.04999 0.00000 -0.24328 0.00000 -0.19458 25 2PZ 0.00000 0.44536 0.00000 -0.50657 0.00000 26 3S 0.26594 0.00000 -0.29160 0.00000 0.89167 27 3PX 0.20792 0.00000 -0.24626 0.00000 -0.32474 28 3PY 0.05034 0.00000 -0.16013 0.00000 -0.23104 29 3PZ 0.00000 0.29150 0.00000 -0.39844 0.00000 30 4XX -0.01687 0.00000 0.02706 0.00000 -0.00933 31 4YY -0.00492 0.00000 0.01376 0.00000 -0.04067 32 4ZZ 0.00107 0.00000 0.00052 0.00000 -0.02428 33 4XY -0.02423 0.00000 0.00068 0.00000 0.01711 34 4XZ 0.00000 -0.01384 0.00000 0.01709 0.00000 35 4YZ 0.00000 -0.02353 0.00000 -0.00750 0.00000 36 4 H 1S -0.12956 0.00000 0.14874 0.00000 -0.12007 37 2S -0.08499 0.00000 0.09946 0.00000 -0.94368 38 3PX -0.00427 0.00000 -0.00143 0.00000 0.00146 39 3PY 0.00669 0.00000 -0.00908 0.00000 -0.01308 40 3PZ 0.00000 0.01425 0.00000 -0.01824 0.00000 11 12 13 14 15 (AG)--V (BU)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.08664 0.18605 0.73346 0.75604 0.80155 1 1 O 1S 0.05853 -0.04645 0.01680 -0.01937 -0.01560 2 2S -0.08711 0.14499 -0.19492 -0.21369 0.31671 3 2PX -0.21852 -0.13104 -0.22028 0.50239 -0.27471 4 2PY 0.09115 0.49102 -0.18373 -0.02644 -0.45390 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.71193 0.31576 0.74557 0.25023 0.08659 7 3PX -0.40387 -0.19760 0.11755 -0.49586 0.26011 8 3PY 0.14257 0.80196 0.63179 0.00290 1.08011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01667 0.01446 0.09780 -0.24988 0.03023 11 4YY 0.01941 -0.00134 0.04764 -0.09977 0.28032 12 4ZZ 0.02827 0.01556 -0.10960 -0.01124 0.09521 13 4XY 0.00334 0.00636 -0.14151 0.05402 0.03195 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 H 1S 0.08251 0.04981 0.66797 -0.44399 -0.31165 17 2S 1.06145 0.62572 -0.64611 0.49487 0.39645 18 3PX 0.00725 0.00873 0.10701 -0.14556 -0.01384 19 3PY 0.00360 0.01497 -0.06409 0.08106 0.01430 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S 0.05853 0.04645 -0.01680 -0.01937 0.01560 22 2S -0.08711 -0.14499 0.19492 -0.21369 -0.31671 23 2PX 0.21852 -0.13104 -0.22028 -0.50239 -0.27471 24 2PY -0.09115 0.49102 -0.18373 0.02644 -0.45390 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.71193 -0.31576 -0.74557 0.25023 -0.08659 27 3PX 0.40387 -0.19760 0.11755 0.49586 0.26011 28 3PY -0.14257 0.80196 0.63179 -0.00290 1.08011 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.01667 -0.01446 -0.09780 -0.24988 -0.03023 31 4YY 0.01941 0.00134 -0.04764 -0.09977 -0.28032 32 4ZZ 0.02827 -0.01556 0.10960 -0.01124 -0.09521 33 4XY 0.00334 -0.00636 0.14151 0.05402 -0.03195 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.08251 -0.04981 -0.66797 -0.44399 0.31165 37 2S 1.06145 -0.62572 0.64611 0.49487 -0.39645 38 3PX -0.00725 0.00873 0.10701 0.14556 -0.01384 39 3PY -0.00360 0.01497 -0.06409 -0.08106 0.01430 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (AU)--V (AG)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.86021 0.87290 0.96051 0.98245 1.02669 1 1 O 1S 0.00000 -0.02142 0.00000 -0.00831 -0.00703 2 2S 0.00000 -0.43005 0.00000 -0.76016 0.00305 3 2PX 0.00000 0.02614 0.00000 0.05535 0.54226 4 2PY 0.00000 -0.40803 0.00000 0.40865 -0.29788 5 2PZ 0.68055 0.00000 -0.65233 0.00000 0.00000 6 3S 0.00000 0.60524 0.00000 1.61364 0.46410 7 3PX 0.00000 -0.27936 0.00000 -0.07963 -0.91787 8 3PY 0.00000 0.57108 0.00000 -0.52856 1.36311 9 3PZ -0.62901 0.00000 0.97940 0.00000 0.00000 10 4XX 0.00000 -0.02453 0.00000 -0.14890 -0.09412 11 4YY 0.00000 -0.32023 0.00000 -0.19259 0.10794 12 4ZZ 0.00000 -0.10710 0.00000 -0.27925 -0.02110 13 4XY 0.00000 0.01844 0.00000 -0.02648 0.01819 14 4XZ -0.00675 0.00000 0.02031 0.00000 0.00000 15 4YZ 0.05080 0.00000 -0.02272 0.00000 0.00000 16 2 H 1S 0.00000 0.34891 0.00000 0.32518 0.12189 17 2S 0.00000 -0.33412 0.00000 -0.81950 0.88390 18 3PX 0.00000 0.00467 0.00000 0.06356 -0.14329 19 3PY 0.00000 0.08769 0.00000 -0.01206 -0.00211 20 3PZ -0.00695 0.00000 0.02478 0.00000 0.00000 21 3 O 1S 0.00000 -0.02142 0.00000 -0.00831 0.00703 22 2S 0.00000 -0.43005 0.00000 -0.76016 -0.00305 23 2PX 0.00000 -0.02614 0.00000 -0.05535 0.54226 24 2PY 0.00000 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0.00000 0.00000 -0.65331 3 2PX -0.34760 -0.07095 0.00000 0.00000 -0.03418 4 2PY -0.07045 -0.16417 0.00000 0.00000 -0.01724 5 2PZ 0.00000 0.00000 -0.07940 0.01851 0.00000 6 3S 1.43273 3.33199 0.00000 0.00000 2.29002 7 3PX 1.20453 0.12717 0.00000 0.00000 0.37996 8 3PY -0.07178 1.28995 0.00000 0.00000 0.83780 9 3PZ 0.00000 0.00000 0.01253 -0.18126 0.00000 10 4XX -0.33201 -0.28945 0.00000 0.00000 -0.45165 11 4YY -0.25069 -0.29309 0.00000 0.00000 -0.17869 12 4ZZ 0.04534 -0.25109 0.00000 0.00000 0.12825 13 4XY -0.02576 0.26745 0.00000 0.00000 -0.41072 14 4XZ 0.00000 0.00000 -0.15630 0.55077 0.00000 15 4YZ 0.00000 0.00000 0.53728 -0.00153 0.00000 16 2 H 1S -0.48269 -0.09563 0.00000 0.00000 -0.31937 17 2S -0.50848 -0.24148 0.00000 0.00000 -0.21998 18 3PX 0.02574 0.05898 0.00000 0.00000 -0.06330 19 3PY -0.06578 0.12254 0.00000 0.00000 -0.15789 20 3PZ 0.00000 0.00000 -0.20463 0.26007 0.00000 21 3 O 1S -0.04107 0.06139 0.00000 0.00000 0.05261 22 2S -0.62552 1.04419 0.00000 0.00000 0.65331 23 2PX 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-0.00067 0.00019 -0.00042 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00102 -0.00040 36 37 38 39 40 36 4 H 1S 0.21271 37 2S 0.09829 0.05626 38 3PX 0.01474 0.00449 0.00162 39 3PY -0.00638 -0.00279 -0.00035 0.00041 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07495 2 2S -0.04178 0.51818 3 2PX 0.00000 0.00000 0.65533 4 2PY 0.00000 0.00000 0.00000 0.46524 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.90993 6 3S -0.03788 0.41546 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19082 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11899 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.33267 10 4XX -0.00039 -0.00381 0.00000 0.00000 0.00000 11 4YY -0.00055 0.00181 0.00000 0.00000 0.00000 12 4ZZ -0.00039 -0.00508 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 H 1S -0.00144 0.02518 0.08705 0.00640 0.00000 17 2S 0.00064 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38 3PX 0.00000 -0.00001 0.00001 -0.00003 0.00000 39 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.68846 7 3PX 0.00000 0.22572 8 3PY 0.00000 0.00000 0.12729 9 3PZ 0.00000 0.00000 0.00000 0.48746 10 4XX -0.01361 0.00000 0.00000 0.00000 0.00296 11 4YY -0.00651 0.00000 0.00000 0.00000 -0.00011 12 4ZZ -0.00516 0.00000 0.00000 0.00000 0.00008 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 H 1S 0.00640 0.09592 0.00175 0.00000 0.01087 17 2S -0.05116 0.04694 -0.00034 0.00000 0.00574 18 3PX 0.00507 0.00042 0.00066 0.00000 0.00026 19 3PY -0.00018 0.00093 0.00109 0.00000 0.00018 20 3PZ 0.00000 0.00000 0.00000 0.00632 0.00000 21 3 O 1S 0.00097 0.00000 -0.00049 0.00000 0.00000 22 2S -0.01832 0.00000 0.00844 0.00000 -0.00019 23 2PX 0.00000 -0.00625 0.00000 0.00000 0.00000 24 2PY -0.00365 0.00000 0.04802 0.00000 -0.00011 25 2PZ 0.00000 0.00000 0.00000 -0.01864 0.00000 26 3S -0.03809 0.00000 -0.02533 0.00000 -0.00233 27 3PX 0.00000 -0.01904 0.00000 0.00000 0.00000 28 3PY -0.02533 0.00000 0.03365 0.00000 0.00014 29 3PZ 0.00000 0.00000 0.00000 -0.06371 0.00000 30 4XX -0.00233 0.00000 0.00014 0.00000 0.00012 31 4YY 0.00552 0.00000 0.00696 0.00000 -0.00007 32 4ZZ -0.00043 0.00000 -0.00082 0.00000 0.00001 33 4XY 0.00000 0.00279 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00444 0.00000 36 4 H 1S -0.00502 -0.00332 -0.00309 0.00000 0.00013 37 2S -0.00584 -0.00496 -0.00398 0.00000 0.00079 38 3PX -0.00012 0.00002 -0.00035 0.00000 0.00000 39 3PY -0.00012 -0.00009 0.00045 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 11 12 13 14 15 11 4YY 0.00384 12 4ZZ -0.00016 0.00037 13 4XY 0.00000 0.00000 0.00169 14 4XZ 0.00000 0.00000 0.00000 0.00097 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 16 2 H 1S -0.00100 -0.00027 -0.00016 0.00000 0.00000 17 2S -0.00107 0.00019 -0.00004 0.00000 0.00000 18 3PX -0.00015 -0.00005 0.00005 0.00000 0.00000 19 3PY -0.00005 -0.00001 0.00010 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00038 -0.00005 21 3 O 1S -0.00037 0.00000 0.00000 0.00000 0.00000 22 2S 0.00658 -0.00013 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00283 0.00000 0.00000 24 2PY 0.01002 -0.00030 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 26 3S 0.00552 -0.00043 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00279 0.00000 0.00000 28 3PY 0.00696 -0.00082 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00444 30 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 31 4YY 0.00143 -0.00014 0.00000 0.00000 0.00000 32 4ZZ -0.00014 0.00001 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00022 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 36 4 H 1S 0.00005 0.00001 0.00039 0.00000 0.00000 37 2S -0.00051 0.00015 0.00042 0.00000 0.00000 38 3PX 0.00001 0.00000 0.00001 0.00000 0.00000 39 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 H 1S 0.21271 17 2S 0.06470 0.05626 18 3PX 0.00000 0.00000 0.00162 19 3PY 0.00000 0.00000 0.00000 0.00041 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 21 3 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00034 -0.00001 0.00001 0.00000 23 2PX -0.00028 -0.00156 0.00001 0.00000 0.00000 24 2PY -0.00035 -0.00225 -0.00003 0.00007 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 3S -0.00502 -0.00584 -0.00012 -0.00012 0.00000 27 3PX -0.00332 -0.00496 0.00002 -0.00009 0.00000 28 3PY -0.00309 -0.00398 -0.00035 0.00045 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 30 4XX 0.00013 0.00079 0.00000 0.00000 0.00000 31 4YY 0.00005 -0.00051 0.00001 0.00003 0.00000 32 4ZZ 0.00001 0.00015 0.00000 0.00000 0.00000 33 4XY 0.00039 0.00042 0.00001 0.00001 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00001 0.00088 0.00000 0.00000 0.00000 37 2S 0.00088 0.00316 0.00001 0.00000 0.00000 38 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07495 22 2S -0.04178 0.51818 23 2PX 0.00000 0.00000 0.65533 24 2PY 0.00000 0.00000 0.00000 0.46524 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.90993 26 3S -0.03788 0.41546 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.19082 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.11899 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.33267 30 4XX -0.00039 -0.00381 0.00000 0.00000 0.00000 31 4YY -0.00055 0.00181 0.00000 0.00000 0.00000 32 4ZZ -0.00039 -0.00508 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00144 0.02518 0.08705 0.00640 0.00000 37 2S 0.00064 -0.00852 0.02518 0.00126 0.00000 38 3PX -0.00055 0.00692 0.00441 0.00198 0.00000 39 3PY -0.00004 0.00046 0.00212 0.00063 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00443 26 27 28 29 30 26 3S 0.68846 27 3PX 0.00000 0.22572 28 3PY 0.00000 0.00000 0.12729 29 3PZ 0.00000 0.00000 0.00000 0.48746 30 4XX -0.01361 0.00000 0.00000 0.00000 0.00296 31 4YY -0.00651 0.00000 0.00000 0.00000 -0.00011 32 4ZZ -0.00516 0.00000 0.00000 0.00000 0.00008 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00640 0.09592 0.00175 0.00000 0.01087 37 2S -0.05116 0.04694 -0.00034 0.00000 0.00574 38 3PX 0.00507 0.00042 0.00066 0.00000 0.00026 39 3PY -0.00018 0.00093 0.00109 0.00000 0.00018 40 3PZ 0.00000 0.00000 0.00000 0.00632 0.00000 31 32 33 34 35 31 4YY 0.00384 32 4ZZ -0.00016 0.00037 33 4XY 0.00000 0.00000 0.00169 34 4XZ 0.00000 0.00000 0.00000 0.00097 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 36 4 H 1S -0.00100 -0.00027 -0.00016 0.00000 0.00000 37 2S -0.00107 0.00019 -0.00004 0.00000 0.00000 38 3PX -0.00015 -0.00005 0.00005 0.00000 0.00000 39 3PY -0.00005 -0.00001 0.00010 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00038 -0.00005 36 37 38 39 40 36 4 H 1S 0.21271 37 2S 0.06470 0.05626 38 3PX 0.00000 0.00000 0.00162 39 3PY 0.00000 0.00000 0.00000 0.00041 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 Gross orbital populations: 1 1 1 O 1S 1.99258 2 2S 0.91242 3 2PX 0.95867 4 2PY 0.71341 5 2PZ 1.22897 6 3S 0.90814 7 3PX 0.52991 8 3PY 0.31303 9 3PZ 0.74832 10 4XX 0.00066 11 4YY 0.02559 12 4ZZ -0.01210 13 4XY 0.00831 14 4XZ 0.00137 15 4YZ 0.00942 16 2 H 1S 0.49737 17 2S 0.12580 18 3PX 0.02018 19 3PY 0.00602 20 3PZ 0.01192 21 3 O 1S 1.99258 22 2S 0.91242 23 2PX 0.95867 24 2PY 0.71341 25 2PZ 1.22897 26 3S 0.90814 27 3PX 0.52991 28 3PY 0.31303 29 3PZ 0.74832 30 4XX 0.00066 31 4YY 0.02559 32 4ZZ -0.01210 33 4XY 0.00831 34 4XZ 0.00137 35 4YZ 0.00942 36 4 H 1S 0.49737 37 2S 0.12580 38 3PX 0.02018 39 3PY 0.00602 40 3PZ 0.01192 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.052436 0.284873 0.031410 -0.030010 2 H 0.284873 0.401475 -0.030010 0.004953 3 O 0.031410 -0.030010 8.052436 0.284873 4 H -0.030010 0.004953 0.284873 0.401475 Mulliken charges: 1 1 O -0.338709 2 H 0.338709 3 O -0.338709 4 H 0.338709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 3 O 0.000000 Electronic spatial extent (au): = 60.5371 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= -8.2425 YY= -10.2923 ZZ= -12.3119 XY= -3.8906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0397 YY= -0.0101 ZZ= -2.0297 XY= -3.8906 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= -8.6946 YYYY= -36.6147 ZZZZ= -8.5582 XXXY= -1.1535 XXXZ= 0.0000 YYYX= -2.1615 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.7470 XXZZ= -3.4075 YYZZ= -8.9091 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6400 N-N= 3.919426564300D+01 E-N=-4.367715622705D+02 KE= 1.505799670898D+02 Symmetry AG KE= 7.276872346465D+01 Symmetry BG KE= 5.510718060654D+00 Symmetry AU KE= 4.325134796765D+00 Symmetry BU KE= 6.797539076770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -19.185984 29.030732 2 (BU)--O -19.185870 29.032211 3 (AG)--O -1.161309 2.638683 4 (BU)--O -0.876799 2.750782 5 (AG)--O -0.556888 2.167857 6 (BU)--O -0.498705 2.204702 7 (AU)--O -0.415208 2.162567 8 (AG)--O -0.319779 2.547090 9 (BG)--O -0.215878 2.755359 10 (BU)--V 0.068977 1.777611 11 (AG)--V 0.086644 1.226381 12 (BU)--V 0.186048 3.130424 13 (BU)--V 0.733461 2.363328 14 (AG)--V 0.756040 3.005453 15 (BU)--V 0.801548 2.954745 16 (AU)--V 0.860206 3.559353 17 (AG)--V 0.872902 2.278808 18 (BG)--V 0.960510 3.367673 19 (AG)--V 0.982448 2.777178 20 (BU)--V 1.026692 3.241392 21 (AG)--V 1.170616 2.373984 22 (BU)--V 1.297068 2.434258 23 (AU)--V 1.477469 2.579494 24 (BG)--V 1.490269 2.486101 25 (BU)--V 1.614583 2.600473 26 (AU)--V 1.707478 2.722239 27 (AG)--V 1.959864 3.008642 28 (AG)--V 2.117548 3.620095 29 (BU)--V 2.377890 3.565789 30 (AG)--V 2.389697 4.204645 31 (BG)--V 2.477664 3.550347 32 (BG)--V 2.584143 3.549178 33 (BU)--V 2.610506 3.742864 34 (AU)--V 2.731997 3.696056 35 (BU)--V 2.886183 4.467038 36 (AG)--V 3.006012 4.413434 37 (AG)--V 3.361360 7.046705 38 (BU)--V 3.480042 6.890865 39 (AG)--V 3.575183 7.995034 40 (BU)--V 3.837985 8.900945 Total kinetic energy from orbitals= 1.505799670898D+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: 5044 in NPA, 6551 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 -19.04713 2 O 1 S Val( 2S) 1.71065 -0.87287 3 O 1 S Ryd( 3S) 0.00576 1.21892 4 O 1 S Ryd( 4S) 0.00001 3.54243 5 O 1 px Val( 2p) 1.64406 -0.30262 6 O 1 px Ryd( 3p) 0.00153 1.04638 7 O 1 py Val( 2p) 1.11535 -0.25050 8 O 1 py Ryd( 3p) 0.00419 0.96721 9 O 1 pz Val( 2p) 1.99323 -0.31005 10 O 1 pz Ryd( 3p) 0.00276 0.91245 11 O 1 dxy Ryd( 3d) 0.00172 2.32338 12 O 1 dxz Ryd( 3d) 0.00138 1.92484 13 O 1 dyz Ryd( 3d) 0.00139 2.02232 14 O 1 dx2y2 Ryd( 3d) 0.00204 2.65131 15 O 1 dz2 Ryd( 3d) 0.00118 2.31192 16 H 2 S Val( 1S) 0.51071 0.14090 17 H 2 S Ryd( 2S) 0.00133 0.55349 18 H 2 px Ryd( 2p) 0.00112 2.97604 19 H 2 py Ryd( 2p) 0.00045 2.44811 20 H 2 pz Ryd( 2p) 0.00125 2.27976 21 O 3 S Cor( 1S) 1.99990 -19.04713 22 O 3 S Val( 2S) 1.71065 -0.87287 23 O 3 S Ryd( 3S) 0.00576 1.21892 24 O 3 S Ryd( 4S) 0.00001 3.54243 25 O 3 px Val( 2p) 1.64406 -0.30262 26 O 3 px Ryd( 3p) 0.00153 1.04638 27 O 3 py Val( 2p) 1.11535 -0.25050 28 O 3 py Ryd( 3p) 0.00419 0.96721 29 O 3 pz Val( 2p) 1.99323 -0.31005 30 O 3 pz Ryd( 3p) 0.00276 0.91245 31 O 3 dxy Ryd( 3d) 0.00172 2.32338 32 O 3 dxz Ryd( 3d) 0.00138 1.92484 33 O 3 dyz Ryd( 3d) 0.00139 2.02232 34 O 3 dx2y2 Ryd( 3d) 0.00204 2.65131 35 O 3 dz2 Ryd( 3d) 0.00118 2.31192 36 H 4 S Val( 1S) 0.51071 0.14090 37 H 4 S Ryd( 2S) 0.00133 0.55349 38 H 4 px Ryd( 2p) 0.00112 2.97604 39 H 4 py Ryd( 2p) 0.00045 2.44811 40 H 4 pz Ryd( 2p) 0.00125 2.27976 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.48515 1.99990 6.46330 0.02195 8.48515 H 2 0.48515 0.00000 0.51071 0.00415 0.51485 O 3 -0.48515 1.99990 6.46330 0.02195 8.48515 H 4 0.48515 0.00000 0.51071 0.00415 0.51485 ======================================================================= * Total * 0.00000 3.99980 13.94800 0.05220 18.00000 Natural Population -------------------------------------------------------- Core 3.99980 ( 99.9950% of 4) Valence 13.94800 ( 99.6286% of 14) Natural Minimal Basis 17.94780 ( 99.7100% of 18) Natural Rydberg Basis 0.05220 ( 0.2900% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.71)2p( 4.75)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.51) O 3 [core]2S( 1.71)2p( 4.75)3S( 0.01)3p( 0.01)3d( 0.01) H 4 1S( 0.51) 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 17.96535 0.03465 2 3 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99980 ( 99.995% of 4) Valence Lewis 13.96555 ( 99.754% of 14) ================== ============================ Total Lewis 17.96535 ( 99.807% of 18) ----------------------------------------------------- Valence non-Lewis 0.01854 ( 0.103% of 18) Rydberg non-Lewis 0.01612 ( 0.090% of 18) ================== ============================ Total non-Lewis 0.03465 ( 0.193% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99003) BD ( 1) O 1 - H 2 ( 74.57%) 0.8635* O 1 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) -0.0001 0.4936 -0.0164 -0.0005 0.8273 -0.0103 -0.2645 0.0268 0.0000 0.0000 0.0021 0.0000 0.0000 0.0241 -0.0148 ( 25.43%) 0.5043* H 2 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0040 -0.0412 0.0203 0.0000 2. (1.99734) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 18.61%)p 4.36( 81.20%)d 0.01( 0.20%) 0.0000 0.4275 -0.0579 0.0014 0.0335 0.0156 0.8986 -0.0562 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0331 -0.0271 ( 50.00%) 0.7071* O 3 s( 18.61%)p 4.36( 81.20%)d 0.01( 0.20%) 0.0000 0.4275 -0.0579 0.0014 -0.0335 -0.0156 -0.8986 0.0562 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0331 -0.0271 3. (1.99003) BD ( 1) O 3 - H 4 ( 74.57%) 0.8635* O 3 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0001 -0.4936 0.0164 0.0005 0.8273 -0.0103 -0.2645 0.0268 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0241 0.0148 ( 25.43%) 0.5043* H 4 s( 99.79%)p 0.00( 0.21%) -0.9989 0.0040 -0.0412 0.0203 0.0000 4. (1.99990) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99990) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99784) LP ( 1) O 1 s( 57.33%)p 0.74( 42.62%)d 0.00( 0.05%) 0.0000 0.7568 0.0248 -0.0002 -0.5586 -0.0159 -0.3375 -0.0053 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0069 0.0062 7. (1.99623) LP ( 2) O 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0252 0.0000 0.0260 0.0138 0.0000 0.0000 8. (1.99784) LP ( 1) O 3 s( 57.33%)p 0.74( 42.62%)d 0.00( 0.05%) 0.0000 0.7568 0.0248 -0.0002 0.5586 0.0159 0.3375 0.0053 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0069 0.0062 9. (1.99623) LP ( 2) O 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0252 0.0000 -0.0260 -0.0138 0.0000 0.0000 10. (0.00252) RY*( 1) O 1 s( 0.00%)p 1.00( 58.96%)d 0.70( 41.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 0.7678 0.0000 0.0998 -0.6328 0.0000 0.0000 11. (0.00228) RY*( 2) O 1 s( 38.15%)p 0.67( 25.66%)d 0.95( 36.19%) 0.0000 0.0079 0.6146 0.0601 0.0132 -0.5042 0.0333 0.0340 0.0000 0.0000 0.5853 0.0000 0.0000 -0.1388 -0.0078 12. (0.00014) RY*( 3) O 1 s( 7.75%)p10.09( 78.20%)d 1.81( 14.05%) 0.0000 0.0180 0.2705 0.0632 -0.0024 0.7483 0.0103 0.4711 0.0000 0.0000 0.2641 0.0000 0.0000 -0.2563 -0.0717 13. (0.00004) RY*( 4) O 1 s( 2.19%)p29.79( 65.27%)d14.85( 32.53%) 14. (0.00000) RY*( 5) O 1 s( 99.50%)p 0.00( 0.11%)d 0.00( 0.39%) 15. (0.00000) RY*( 6) O 1 s( 44.79%)p 0.19( 8.61%)d 1.04( 46.60%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 1.73%)d56.90( 98.27%) 17. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 39.40%)d 1.54( 60.60%) 18. (0.00000) RY*( 9) O 1 s( 7.25%)p 2.66( 19.29%)d10.14( 73.47%) 19. (0.00000) RY*(10) O 1 s( 0.03%)p99.99( 3.53%)d99.99( 96.44%) 20. (0.00136) RY*( 1) H 2 s( 98.44%)p 0.02( 1.56%) 0.0088 0.9921 0.1241 0.0144 0.0000 21. (0.00125) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00046) RY*( 3) H 2 s( 0.85%)p99.99( 99.15%) -0.0107 0.0916 -0.6430 -0.7603 0.0000 23. (0.00001) RY*( 4) H 2 s( 0.92%)p99.99( 99.08%) 24. (0.00252) RY*( 1) O 3 s( 0.00%)p 1.00( 58.96%)d 0.70( 41.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 0.7678 0.0000 -0.0998 0.6328 0.0000 0.0000 25. (0.00228) RY*( 2) O 3 s( 38.15%)p 0.67( 25.66%)d 0.95( 36.19%) 0.0000 0.0079 0.6146 0.0601 -0.0132 0.5042 -0.0333 -0.0340 0.0000 0.0000 0.5853 0.0000 0.0000 -0.1388 -0.0078 26. (0.00014) RY*( 3) O 3 s( 7.75%)p10.09( 78.20%)d 1.81( 14.05%) 0.0000 0.0180 0.2705 0.0632 0.0024 -0.7483 -0.0103 -0.4711 0.0000 0.0000 0.2641 0.0000 0.0000 -0.2563 -0.0717 27. (0.00004) RY*( 4) O 3 s( 2.19%)p29.79( 65.27%)d14.85( 32.53%) 28. (0.00000) RY*( 5) O 3 s( 99.50%)p 0.00( 0.11%)d 0.00( 0.39%) 29. (0.00000) RY*( 6) O 3 s( 44.79%)p 0.19( 8.61%)d 1.04( 46.60%) 30. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 1.73%)d56.90( 98.27%) 31. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 39.40%)d 1.54( 60.60%) 32. (0.00000) RY*( 9) O 3 s( 7.25%)p 2.66( 19.29%)d10.14( 73.47%) 33. (0.00000) RY*(10) O 3 s( 0.03%)p99.99( 3.53%)d99.99( 96.44%) 34. (0.00136) RY*( 1) H 4 s( 98.44%)p 0.02( 1.56%) 0.0088 0.9921 -0.1241 -0.0144 0.0000 35. (0.00125) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00046) RY*( 3) H 4 s( 0.85%)p99.99( 99.15%) -0.0107 0.0916 0.6430 0.7603 0.0000 37. (0.00001) RY*( 4) H 4 s( 0.92%)p99.99( 99.08%) 38. (0.00766) BD*( 1) O 1 - H 2 ( 25.43%) 0.5043* O 1 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0001 -0.4936 0.0164 0.0005 -0.8273 0.0103 0.2645 -0.0268 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0241 0.0148 ( 74.57%) -0.8635* H 2 s( 99.79%)p 0.00( 0.21%) -0.9989 0.0040 0.0412 -0.0203 0.0000 39. (0.00321) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 18.61%)p 4.36( 81.20%)d 0.01( 0.20%) 0.0000 0.4275 -0.0579 0.0014 0.0335 0.0156 0.8986 -0.0562 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0331 -0.0271 ( 50.00%) -0.7071* O 3 s( 18.61%)p 4.36( 81.20%)d 0.01( 0.20%) 0.0000 0.4275 -0.0579 0.0014 -0.0335 -0.0156 -0.8986 0.0562 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0331 -0.0271 40. (0.00766) BD*( 1) O 3 - H 4 ( 25.43%) 0.5043* O 3 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) -0.0001 0.4936 -0.0164 -0.0005 -0.8273 0.0103 0.2645 -0.0268 0.0000 0.0000 0.0021 0.0000 0.0000 0.0241 -0.0148 ( 74.57%) -0.8635* H 4 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0040 0.0412 -0.0203 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 90.0 340.5 90.0 343.8 3.3 -- -- -- 2. BD ( 1) O 1 - O 3 90.0 90.0 90.0 86.7 3.3 90.0 266.7 3.3 3. BD ( 1) O 3 - H 4 90.0 160.5 90.0 163.8 3.3 -- -- -- 6. LP ( 1) O 1 -- -- 90.0 210.8 -- -- -- -- 7. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 1) O 3 -- -- 90.0 30.8 -- -- -- -- 9. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - H 2 / 25. RY*( 2) O 3 1.29 2.21 0.048 1. BD ( 1) O 1 - H 2 / 39. BD*( 1) O 1 - O 3 0.90 1.00 0.027 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 3.12 1.21 0.055 3. BD ( 1) O 3 - H 4 / 11. RY*( 2) O 1 1.29 2.21 0.048 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 3.12 1.21 0.055 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 0.90 1.00 0.027 6. LP ( 1) O 1 / 20. RY*( 1) H 2 0.55 1.27 0.024 6. LP ( 1) O 1 / 22. RY*( 3) H 2 0.55 3.08 0.037 6. LP ( 1) O 1 / 25. RY*( 2) O 3 0.73 2.11 0.035 7. LP ( 2) O 1 / 21. RY*( 2) H 2 2.02 2.59 0.065 7. LP ( 2) O 1 / 24. RY*( 1) O 3 2.63 1.64 0.059 8. LP ( 1) O 3 / 11. RY*( 2) O 1 0.73 2.11 0.035 8. LP ( 1) O 3 / 34. RY*( 1) H 4 0.55 1.27 0.024 8. LP ( 1) O 3 / 36. RY*( 3) H 4 0.55 3.08 0.037 9. LP ( 2) O 3 / 10. RY*( 1) O 1 2.63 1.64 0.059 9. LP ( 2) O 3 / 35. RY*( 2) H 4 2.02 2.59 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99003 -0.74528 40(v),25(v),39(g) 2. BD ( 1) O 1 - O 3 1.99734 -0.89732 3. BD ( 1) O 3 - H 4 1.99003 -0.74528 38(v),11(v),39(g) 4. CR ( 1) O 1 1.99990 -19.04709 5. CR ( 1) O 3 1.99990 -19.04709 6. LP ( 1) O 1 1.99784 -0.64318 25(v),20(v),22(v) 7. LP ( 2) O 1 1.99623 -0.31185 24(v),21(v) 8. LP ( 1) O 3 1.99784 -0.64318 11(v),34(v),36(v) 9. LP ( 2) O 3 1.99623 -0.31185 10(v),35(v) 10. RY*( 1) O 1 0.00252 1.32406 11. RY*( 2) O 1 0.00228 1.46610 12. RY*( 3) O 1 0.00014 1.29076 13. RY*( 4) O 1 0.00004 1.45599 14. RY*( 5) O 1 0.00000 3.55446 15. RY*( 6) O 1 0.00000 1.75397 16. RY*( 7) O 1 0.00000 1.91117 17. RY*( 8) O 1 0.00000 1.62619 18. RY*( 9) O 1 0.00000 2.21457 19. RY*( 10) O 1 0.00000 2.30455 20. RY*( 1) H 2 0.00136 0.62410 21. RY*( 2) H 2 0.00125 2.27976 22. RY*( 3) H 2 0.00046 2.43590 23. RY*( 4) H 2 0.00001 2.89649 24. RY*( 1) O 3 0.00252 1.32406 25. RY*( 2) O 3 0.00228 1.46610 26. RY*( 3) O 3 0.00014 1.29076 27. RY*( 4) O 3 0.00004 1.45599 28. RY*( 5) O 3 0.00000 3.55446 29. RY*( 6) O 3 0.00000 1.75397 30. RY*( 7) O 3 0.00000 1.91117 31. RY*( 8) O 3 0.00000 1.62619 32. RY*( 9) O 3 0.00000 2.21457 33. RY*( 10) O 3 0.00000 2.30455 34. RY*( 1) H 4 0.00136 0.62410 35. RY*( 2) H 4 0.00125 2.27976 36. RY*( 3) H 4 0.00046 2.43590 37. RY*( 4) H 4 0.00001 2.89649 38. BD*( 1) O 1 - H 2 0.00766 0.46832 39. BD*( 1) O 1 - O 3 0.00321 0.25196 40. BD*( 1) O 3 - H 4 0.00766 0.46832 ------------------------------- Total Lewis 17.96535 ( 99.8075%) Valence non-Lewis 0.01854 ( 0.1030%) Rydberg non-Lewis 0.01612 ( 0.0895%) ------------------------------- Total unit 1 18.00000 (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 -0.114931464 -0.039558225 0.000000000 2 1 0.016129493 0.011741345 0.000000000 3 8 0.114931464 0.039558225 0.000000000 4 1 -0.016129493 -0.011741345 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.114931464 RMS 0.050286039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098801800 RMS 0.045154673 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 R2 R3 A1 A2 R1 0.55473 R2 0.00000 0.61931 R3 0.00000 0.00000 0.55473 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02353 ITU= 0 Eigenvalues --- 0.02353 0.16000 0.16000 0.55473 0.55473 Eigenvalues --- 0.61931 RFO step: Lambda=-2.79962619D-02 EMin= 2.35305150D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.09291787 RMS(Int)= 0.00714166 Iteration 2 RMS(Cart)= 0.00970392 RMS(Int)= 0.00001609 Iteration 3 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.00568 0.00000 0.00967 0.00967 1.82381 R2 2.49444 0.09880 0.00000 0.15130 0.15130 2.64573 R3 1.81414 0.00568 0.00000 0.00967 0.00967 1.82381 A1 1.91114 -0.03469 0.00000 -0.18292 -0.18292 1.72821 A2 1.91114 -0.03469 0.00000 -0.18292 -0.18292 1.72821 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.098802 0.000450 NO RMS Force 0.045155 0.000300 NO Maximum Displacement 0.112067 0.001800 NO RMS Displacement 0.098449 0.001200 NO Predicted change in Energy=-1.525689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.375596 1.194267 0.000000 2 1 0 -1.598731 2.133235 0.000000 3 8 0 0.020436 1.300425 0.000000 4 1 0 0.243572 0.361457 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.965116 0.000000 3 O 1.400062 1.820789 0.000000 4 H 1.820789 2.556027 0.965116 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.700031 0.000000 2 1 0 0.953183 -0.851328 0.000000 3 8 0 0.000000 0.700031 0.000000 4 1 0 -0.953183 0.851328 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 304.7209680 29.1955951 26.6429132 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of BG symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.8198692093 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 40 RedAO= T EigKep= 9.62D-03 NBF= 15 5 5 15 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 15 Initial guess from the checkpoint file: "H:\1styearlab\H2O2_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000000 0.000000 -0.015213 Ang= -1.74 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-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=1226010. 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) = -151.539496739 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0072 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 -0.041499818 -0.001935428 0.000000000 2 1 -0.003760304 0.002691184 0.000000000 3 8 0.041499818 0.001935428 0.000000000 4 1 0.003760304 -0.002691184 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.041499818 RMS 0.017065380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045072337 RMS 0.018784584 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= -1.60D-02 DEPred=-1.53D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55379 R2 -0.01496 0.39408 R3 -0.00094 -0.01496 0.55379 A1 0.00242 0.01532 0.00242 0.19643 A2 0.00242 0.01532 0.00242 0.03643 0.19643 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02353 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02353 0.16000 0.22982 0.39433 0.55473 Eigenvalues --- 0.55563 RFO step: Lambda=-4.19137150D-03 EMin= 2.35305150D-02 Quartic linear search produced a step of 0.23777. Iteration 1 RMS(Cart)= 0.04884942 RMS(Int)= 0.00040536 Iteration 2 RMS(Cart)= 0.00047653 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82381 0.00349 0.00230 0.00712 0.00942 1.83322 R2 2.64573 0.04507 0.03597 0.07998 0.11595 2.76168 R3 1.82381 0.00349 0.00230 0.00712 0.00942 1.83322 A1 1.72821 0.00554 -0.04349 0.05341 0.00992 1.73813 A2 1.72821 0.00554 -0.04349 0.05341 0.00992 1.73813 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.045072 0.000450 NO RMS Force 0.018785 0.000300 NO Maximum Displacement 0.059353 0.001800 NO RMS Displacement 0.049164 0.001200 NO Predicted change in Energy=-2.677205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.407004 1.204019 0.000000 2 1 0 -1.625013 2.149305 0.000000 3 8 0 0.051845 1.290673 0.000000 4 1 0 0.269853 0.345387 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970100 0.000000 3 O 1.461420 1.883905 0.000000 4 H 1.883905 2.616225 0.970100 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.730710 0.000000 2 1 0 0.956550 -0.892284 0.000000 3 8 0 0.000000 0.730710 0.000000 4 1 0 -0.956550 0.892284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 302.5594611 26.7973394 24.6170371 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of BG symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5986430213 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 40 RedAO= T EigKep= 1.11D-02 NBF= 15 5 5 15 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 15 Initial guess from the checkpoint file: "H:\1styearlab\H2O2_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003138 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-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=1226010. 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) = -151.541978583 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0081 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 -0.002918167 -0.003990119 0.000000000 2 1 0.003182711 -0.000091917 0.000000000 3 8 0.002918167 0.003990119 0.000000000 4 1 -0.003182711 0.000091917 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990119 RMS 0.002400515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647923 RMS 0.003293770 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.48D-03 DEPred=-2.68D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5265D-01 Trust test= 9.27D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55481 R2 -0.00933 0.37776 R3 0.00007 -0.00933 0.55481 A1 0.00752 0.07409 0.00752 0.20363 A2 0.00752 0.07409 0.00752 0.04363 0.20363 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02353 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02353 0.16000 0.18804 0.43580 0.55473 Eigenvalues --- 0.55607 RFO step: Lambda=-2.85443375D-04 EMin= 2.35305150D-02 Quartic linear search produced a step of -0.02787. Iteration 1 RMS(Cart)= 0.01694253 RMS(Int)= 0.00013449 Iteration 2 RMS(Cart)= 0.00015453 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83322 -0.00080 -0.00026 -0.00036 -0.00063 1.83260 R2 2.76168 -0.00002 -0.00323 0.01266 0.00943 2.77111 R3 1.83322 -0.00080 -0.00026 -0.00036 -0.00063 1.83260 A1 1.73813 -0.00565 -0.00028 -0.02539 -0.02567 1.71246 A2 1.73813 -0.00565 -0.00028 -0.02539 -0.02567 1.71246 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005648 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.022825 0.001800 NO RMS Displacement 0.017051 0.001200 NO Predicted change in Energy=-1.460872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.408976 1.195893 0.000000 2 1 0 -1.612934 2.143971 0.000000 3 8 0 0.053817 1.298799 0.000000 4 1 0 0.257775 0.350721 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969769 0.000000 3 O 1.466409 1.868790 0.000000 4 H 1.868790 2.591390 0.969769 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.733204 0.000000 2 1 0 0.960054 -0.870127 0.000000 3 8 0 0.000000 0.733204 0.000000 4 1 0 -0.960054 0.870127 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 298.7990405 26.7538916 24.5552608 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of BG symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5610669227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 40 RedAO= T EigKep= 1.11D-02 NBF= 15 5 5 15 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 15 Initial guess from the checkpoint file: "H:\1styearlab\H2O2_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002033 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-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=1226010. 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) = -151.542109843 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0081 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 -0.000126860 0.000783600 0.000000000 2 1 -0.000270443 -0.000360918 0.000000000 3 8 0.000126860 -0.000783600 0.000000000 4 1 0.000270443 0.000360918 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783600 RMS 0.000372721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623259 RMS 0.000425488 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-04 DEPred=-1.46D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 8.4853D-01 1.1255D-01 Trust test= 8.98D-01 RLast= 3.75D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55389 R2 -0.00642 0.37583 R3 -0.00084 -0.00642 0.55389 A1 0.00199 0.07675 0.00199 0.21620 A2 0.00199 0.07675 0.00199 0.05620 0.21620 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02353 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02353 0.16000 0.20369 0.44406 0.55352 Eigenvalues --- 0.55473 RFO step: Lambda=-6.99855752D-07 EMin= 2.35305150D-02 Quartic linear search produced a step of -0.08838. Iteration 1 RMS(Cart)= 0.00153985 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83260 -0.00030 0.00006 -0.00061 -0.00055 1.83205 R2 2.77111 0.00037 -0.00083 0.00085 0.00002 2.77113 R3 1.83260 -0.00030 0.00006 -0.00061 -0.00055 1.83205 A1 1.71246 0.00062 0.00227 0.00002 0.00229 1.71475 A2 1.71246 0.00062 0.00227 0.00002 0.00229 1.71475 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-1.594281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.409042 1.196751 0.000000 2 1 0 -1.613997 2.144316 0.000000 3 8 0 0.053882 1.297941 0.000000 4 1 0 0.258838 0.350376 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969477 0.000000 3 O 1.466419 1.870340 0.000000 4 H 1.870340 2.593402 0.969477 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.733210 0.000000 2 1 0 0.959449 -0.872291 0.000000 3 8 0 0.000000 0.733210 0.000000 4 1 0 -0.959449 0.872291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 299.3039955 26.7420571 24.5486933 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of BG symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5596119594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 40 RedAO= T EigKep= 1.11D-02 NBF= 15 5 5 15 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 15 Initial guess from the checkpoint file: "H:\1styearlab\H2O2_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000218 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1226010. 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) = -151.542111469 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0081 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 -0.000046550 0.000025278 0.000000000 2 1 0.000000851 -0.000023521 0.000000000 3 8 0.000046550 -0.000025278 0.000000000 4 1 -0.000000851 0.000023521 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046550 RMS 0.000023664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045289 RMS 0.000023153 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.63D-06 DEPred=-1.59D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-03 DXNew= 8.4853D-01 9.9997D-03 Trust test= 1.02D+00 RLast= 3.33D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54884 R2 -0.00006 0.36564 R3 -0.00590 -0.00006 0.54884 A1 0.00577 0.06846 0.00577 0.21550 A2 0.00577 0.06846 0.00577 0.05550 0.21550 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02353 ITU= 1 1 1 1 0 Eigenvalues --- 0.02353 0.16000 0.21027 0.42578 0.54354 Eigenvalues --- 0.55473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01896 -0.01896 Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.65D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83205 -0.00002 -0.00001 -0.00003 -0.00004 1.83200 R2 2.77113 0.00005 0.00000 0.00012 0.00013 2.77126 R3 1.83205 -0.00002 -0.00001 -0.00003 -0.00004 1.83200 A1 1.71475 0.00001 0.00004 -0.00005 0.00000 1.71475 A2 1.71475 0.00001 0.00004 -0.00005 0.00000 1.71475 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.783679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4664 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,3) 98.2481 -DE/DX = 0.0 ! ! A2 A(1,3,4) 98.2481 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.409042 1.196751 0.000000 2 1 0 -1.613997 2.144316 0.000000 3 8 0 0.053882 1.297941 0.000000 4 1 0 0.258838 0.350376 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969477 0.000000 3 O 1.466419 1.870340 0.000000 4 H 1.870340 2.593402 0.969477 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.733210 0.000000 2 1 0 0.959449 -0.872291 0.000000 3 8 0 0.000000 0.733210 0.000000 4 1 0 -0.959449 0.872291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 299.3039955 26.7420571 24.5486933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) Virtual (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.20096 -19.20088 -1.10534 -0.89480 -0.50286 Alpha occ. eigenvalues -- -0.50123 -0.38962 -0.36028 -0.24692 Alpha virt. eigenvalues -- 0.02099 0.07105 0.12093 0.75013 0.75272 Alpha virt. eigenvalues -- 0.80657 0.84706 0.88636 0.96027 0.97403 Alpha virt. eigenvalues -- 1.02130 1.15175 1.29948 1.49651 1.49742 Alpha virt. eigenvalues -- 1.50651 1.64638 1.89909 1.98450 2.28588 Alpha virt. eigenvalues -- 2.34120 2.43945 2.53847 2.60439 2.68003 Alpha virt. eigenvalues -- 2.92070 2.92777 3.31790 3.47192 3.53214 Alpha virt. eigenvalues -- 3.76490 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -19.20096 -19.20088 -1.10534 -0.89480 -0.50286 1 1 O 1S 0.70211 0.70211 -0.14957 -0.15139 0.06869 2 2S 0.01858 0.01848 0.33731 0.34597 -0.14841 3 2PX 0.00072 0.00066 0.05258 0.11410 0.36412 4 2PY 0.00067 0.00028 0.09284 -0.06214 0.04156 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00647 0.00716 0.27436 0.35894 -0.27175 7 3PX 0.00015 0.00011 0.01321 0.04223 0.20290 8 3PY -0.00022 -0.00003 0.03493 -0.01705 0.03341 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00514 -0.00527 -0.00087 0.00645 0.02070 11 4YY -0.00519 -0.00577 0.02177 -0.01032 0.00227 12 4ZZ -0.00540 -0.00537 -0.00866 -0.00552 0.00141 13 4XY -0.00001 -0.00005 0.00019 0.00024 0.01948 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 H 1S 0.00010 0.00012 0.09724 0.14587 0.15330 17 2S -0.00112 -0.00071 0.00382 0.02142 0.10295 18 3PX 0.00030 0.00019 -0.01565 -0.02004 -0.00502 19 3PY -0.00014 0.00004 0.00360 0.00119 0.00484 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S 0.70211 -0.70211 -0.14957 0.15139 -0.06869 22 2S 0.01858 -0.01848 0.33731 -0.34597 0.14841 23 2PX -0.00072 0.00066 -0.05258 0.11410 0.36412 24 2PY -0.00067 0.00028 -0.09284 -0.06214 0.04156 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00647 -0.00716 0.27436 -0.35894 0.27175 27 3PX -0.00015 0.00011 -0.01321 0.04223 0.20290 28 3PY 0.00022 -0.00003 -0.03493 -0.01705 0.03341 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00514 0.00527 -0.00087 -0.00645 -0.02070 31 4YY -0.00519 0.00577 0.02177 0.01032 -0.00227 32 4ZZ -0.00540 0.00537 -0.00866 0.00552 -0.00141 33 4XY -0.00001 0.00005 0.00019 -0.00024 -0.01948 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00010 -0.00012 0.09724 -0.14587 -0.15330 37 2S -0.00112 0.00071 0.00382 -0.02142 -0.10295 38 3PX -0.00030 0.00019 0.01565 -0.02004 -0.00502 39 3PY 0.00014 0.00004 -0.00360 0.00119 0.00484 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AU)--O (AG)--O (BG)--O (BU)--V Eigenvalues -- -0.50123 -0.38962 -0.36028 -0.24692 0.02099 1 1 O 1S 0.00304 0.00000 0.05619 0.00000 -0.07226 2 2S -0.00919 0.00000 -0.10834 0.00000 0.16316 3 2PX -0.22392 0.00000 0.34269 0.00000 0.05889 4 2PY 0.36413 0.00000 0.27109 0.00000 0.48136 5 2PZ 0.00000 0.44594 0.00000 0.50289 0.00000 6 3S 0.00465 0.00000 -0.27998 0.00000 0.58040 7 3PX -0.11526 0.00000 0.21029 0.00000 0.13140 8 3PY 0.19948 0.00000 0.17457 0.00000 0.52312 9 3PZ 0.00000 0.30645 0.00000 0.37351 0.00000 10 4XX -0.02148 0.00000 0.02413 0.00000 0.00432 11 4YY 0.02715 0.00000 0.01520 0.00000 -0.02829 12 4ZZ -0.00388 0.00000 0.00050 0.00000 -0.00698 13 4XY 0.01324 0.00000 0.00430 0.00000 0.01659 14 4XZ 0.00000 0.01378 0.00000 0.01618 0.00000 15 4YZ 0.00000 0.01893 0.00000 -0.00464 0.00000 16 2 H 1S -0.17133 0.00000 0.14680 0.00000 -0.02848 17 2S -0.10438 0.00000 0.08702 0.00000 -0.37477 18 3PX 0.01143 0.00000 -0.00189 0.00000 0.00030 19 3PY 0.00720 0.00000 0.00736 0.00000 0.01726 20 3PZ 0.00000 0.01441 0.00000 0.01674 0.00000 21 3 O 1S 0.00304 0.00000 0.05619 0.00000 0.07226 22 2S -0.00919 0.00000 -0.10834 0.00000 -0.16316 23 2PX 0.22392 0.00000 -0.34269 0.00000 0.05889 24 2PY -0.36413 0.00000 -0.27109 0.00000 0.48136 25 2PZ 0.00000 0.44594 0.00000 -0.50289 0.00000 26 3S 0.00465 0.00000 -0.27998 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0.00000 -0.46565 -0.32202 25 2PZ 0.68434 0.00000 0.65251 0.00000 0.00000 26 3S 0.00000 -0.66690 0.00000 1.59262 -0.07504 27 3PX 0.00000 -0.67023 0.00000 -0.16547 -0.91406 28 3PY 0.00000 0.34627 0.00000 0.56366 1.07722 29 3PZ -0.63182 0.00000 -0.92532 0.00000 0.00000 30 4XX 0.00000 0.06141 0.00000 -0.15602 0.07296 31 4YY 0.00000 0.30048 0.00000 -0.15975 -0.06704 32 4ZZ 0.00000 0.12833 0.00000 -0.26695 0.00064 33 4XY 0.00000 -0.03576 0.00000 -0.00894 0.04756 34 4XZ 0.00536 0.00000 0.01834 0.00000 0.00000 35 4YZ -0.00750 0.00000 -0.04504 0.00000 0.00000 36 4 H 1S 0.00000 -0.41271 0.00000 0.24782 -0.06501 37 2S 0.00000 0.32143 0.00000 -0.79007 -0.87857 38 3PX 0.00000 -0.04123 0.00000 -0.06434 -0.13251 39 3PY 0.00000 0.09934 0.00000 0.01878 -0.06260 40 3PZ -0.00803 0.00000 -0.01658 0.00000 0.00000 21 22 23 24 25 (AG)--V (BU)--V (AU)--V (BG)--V (BU)--V Eigenvalues -- 1.15175 1.29948 1.49651 1.49742 1.50651 1 1 O 1S -0.04097 -0.05595 0.00000 0.00000 -0.06149 2 2S -0.69935 -0.83430 0.00000 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0.04113 0.00000 2 2S 0.00000 0.31866 0.26250 0.10614 0.00000 3 2PX 0.00000 0.07621 -0.06758 0.23582 0.00000 4 2PY 0.00000 0.27640 0.20816 -0.13969 0.00000 5 2PZ -0.00739 0.00000 0.00000 0.00000 -0.08626 6 3S 0.00000 -0.38127 -0.15156 -0.50573 0.00000 7 3PX 0.00000 -0.34775 0.21200 -0.63951 0.00000 8 3PY 0.00000 -0.07181 -0.27516 0.17944 0.00000 9 3PZ -0.12833 0.00000 0.00000 0.00000 0.29002 10 4XX 0.00000 0.06070 -0.06673 -0.48163 0.00000 11 4YY 0.00000 -0.44759 -0.18518 0.37961 0.00000 12 4ZZ 0.00000 0.47668 0.31512 0.41443 0.00000 13 4XY 0.00000 -0.17115 0.44743 0.05872 0.00000 14 4XZ 0.48403 0.00000 0.00000 0.00000 -0.08179 15 4YZ 0.24486 0.00000 0.00000 0.00000 0.83247 16 2 H 1S 0.00000 0.15845 0.04920 0.65470 0.00000 17 2S 0.00000 0.11297 -0.00511 -0.04069 0.00000 18 3PX 0.00000 -0.07208 0.10590 0.25760 0.00000 19 3PY 0.00000 -0.27866 0.35309 -0.19275 0.00000 20 3PZ 0.32492 0.00000 0.00000 0.00000 0.10086 21 3 O 1S 0.00000 -0.01308 -0.01515 0.04113 0.00000 22 2S 0.00000 0.31866 0.26250 0.10614 0.00000 23 2PX 0.00000 -0.07621 0.06758 -0.23582 0.00000 24 2PY 0.00000 -0.27640 -0.20816 0.13969 0.00000 25 2PZ -0.00739 0.00000 0.00000 0.00000 0.08626 26 3S 0.00000 -0.38127 -0.15156 -0.50573 0.00000 27 3PX 0.00000 0.34775 -0.21200 0.63951 0.00000 28 3PY 0.00000 0.07181 0.27516 -0.17944 0.00000 29 3PZ -0.12833 0.00000 0.00000 0.00000 -0.29002 30 4XX 0.00000 0.06070 -0.06673 -0.48163 0.00000 31 4YY 0.00000 -0.44759 -0.18518 0.37961 0.00000 32 4ZZ 0.00000 0.47668 0.31512 0.41443 0.00000 33 4XY 0.00000 -0.17115 0.44743 0.05872 0.00000 34 4XZ -0.48403 0.00000 0.00000 0.00000 -0.08179 35 4YZ -0.24486 0.00000 0.00000 0.00000 0.83247 36 4 H 1S 0.00000 0.15845 0.04920 0.65470 0.00000 37 2S 0.00000 0.11297 -0.00511 -0.04069 0.00000 38 3PX 0.00000 0.07208 -0.10590 -0.25760 0.00000 39 3PY 0.00000 0.27866 -0.35309 0.19275 0.00000 40 3PZ 0.32492 0.00000 0.00000 0.00000 -0.10086 31 32 33 34 35 (BU)--V (BU)--V (BG)--V (AU)--V (AG)--V Eigenvalues -- 2.43945 2.53847 2.60439 2.68003 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0.00000 18 3PX -0.00005 -0.00006 0.00001 0.00000 0.00000 19 3PY -0.00003 0.00000 0.00016 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00002 21 3 O 1S -0.00011 0.00000 0.00000 0.00000 0.00000 22 2S 0.00320 -0.00003 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00118 0.00000 0.00000 24 2PY 0.00709 -0.00015 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00148 26 3S 0.00375 -0.00005 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 28 3PY 0.00752 -0.00072 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00281 30 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00116 -0.00008 0.00000 0.00000 0.00000 32 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00009 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 36 4 H 1S 0.00007 0.00001 0.00031 0.00000 0.00000 37 2S -0.00050 0.00009 0.00036 0.00000 0.00000 38 3PX 0.00002 0.00000 0.00001 0.00000 0.00000 39 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 H 1S 0.21028 17 2S 0.06575 0.05909 18 3PX 0.00000 0.00000 0.00161 19 3PY 0.00000 0.00000 0.00000 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 21 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S -0.00012 0.00014 -0.00001 0.00001 0.00000 23 2PX -0.00026 -0.00109 0.00000 0.00001 0.00000 24 2PY -0.00023 -0.00230 -0.00001 0.00008 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00368 -0.00190 -0.00015 -0.00002 0.00000 27 3PX -0.00281 -0.00326 0.00000 0.00005 0.00000 28 3PY -0.00250 -0.00545 -0.00022 0.00061 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 30 4XX 0.00011 0.00057 0.00000 0.00000 0.00000 31 4YY 0.00007 -0.00050 0.00002 0.00003 0.00000 32 4ZZ 0.00001 0.00009 0.00000 0.00000 0.00000 33 4XY 0.00031 0.00036 0.00001 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00001 0.00069 0.00000 0.00000 0.00000 37 2S 0.00069 0.00214 0.00002 -0.00002 0.00000 38 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07818 22 2S -0.04352 0.53601 23 2PX 0.00000 0.00000 0.63188 24 2PY 0.00000 0.00000 0.00000 0.44059 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.90351 26 3S -0.04021 0.43925 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.17780 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12604 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.32548 30 4XX -0.00037 -0.00410 0.00000 0.00000 0.00000 31 4YY -0.00056 0.00146 0.00000 0.00000 0.00000 32 4ZZ -0.00036 -0.00575 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00121 0.02224 0.09234 0.00131 0.00000 37 2S 0.00089 -0.01134 0.02732 0.00047 0.00000 38 3PX -0.00057 0.00741 0.00598 0.00047 0.00000 39 3PY 0.00000 0.00000 0.00044 0.00129 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00407 26 27 28 29 30 26 3S 0.71293 27 3PX 0.00000 0.20126 28 3PY 0.00000 0.00000 0.14579 29 3PZ 0.00000 0.00000 0.00000 0.46684 30 4XX -0.01464 0.00000 0.00000 0.00000 0.00314 31 4YY -0.00357 0.00000 0.00000 0.00000 -0.00013 32 4ZZ -0.00695 0.00000 0.00000 0.00000 0.00010 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00380 0.10265 0.00042 0.00000 0.01215 37 2S -0.05983 0.04987 0.00034 0.00000 0.00617 38 3PX 0.00490 0.00088 0.00018 0.00000 0.00040 39 3PY -0.00014 0.00020 0.00158 0.00000 0.00003 40 3PZ 0.00000 0.00000 0.00000 0.00582 0.00000 31 32 33 34 35 31 4YY 0.00323 32 4ZZ -0.00011 0.00036 33 4XY 0.00000 0.00000 0.00115 34 4XZ 0.00000 0.00000 0.00000 0.00090 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 36 4 H 1S -0.00050 -0.00023 -0.00027 0.00000 0.00000 37 2S -0.00112 0.00036 -0.00004 0.00000 0.00000 38 3PX -0.00005 -0.00006 0.00001 0.00000 0.00000 39 3PY -0.00003 0.00000 0.00016 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00002 36 37 38 39 40 36 4 H 1S 0.21028 37 2S 0.06575 0.05909 38 3PX 0.00000 0.00000 0.00161 39 3PY 0.00000 0.00000 0.00000 0.00029 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 Gross orbital populations: 1 1 1 O 1S 1.99288 2 2S 0.93508 3 2PX 0.93128 4 2PY 0.66002 5 2PZ 1.22364 6 3S 0.95026 7 3PX 0.51416 8 3PY 0.35729 9 3PZ 0.75881 10 4XX 0.00170 11 4YY 0.02071 12 4ZZ -0.01356 13 4XY 0.00468 14 4XZ 0.00127 15 4YZ 0.00520 16 2 H 1S 0.49272 17 2S 0.12740 18 3PX 0.02083 19 3PY 0.00456 20 3PZ 0.01107 21 3 O 1S 1.99288 22 2S 0.93508 23 2PX 0.93128 24 2PY 0.66002 25 2PZ 1.22364 26 3S 0.95026 27 3PX 0.51416 28 3PY 0.35729 29 3PZ 0.75881 30 4XX 0.00170 31 4YY 0.02071 32 4ZZ -0.01356 33 4XY 0.00468 34 4XZ 0.00127 35 4YZ 0.00520 36 4 H 1S 0.49272 37 2S 0.12740 38 3PX 0.02083 39 3PY 0.00456 40 3PZ 0.01107 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.026234 0.271516 0.067866 -0.022191 2 H 0.271516 0.403732 -0.022191 0.003519 3 O 0.067866 -0.022191 8.026234 0.271516 4 H -0.022191 0.003519 0.271516 0.403732 Mulliken charges: 1 1 O -0.343425 2 H 0.343425 3 O -0.343425 4 H 0.343425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 3 O 0.000000 Electronic spatial extent (au): = 66.1814 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= -7.9161 YY= -11.1381 ZZ= -12.4946 XY= -3.4494 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6002 YY= -0.6218 ZZ= -1.9783 XY= -3.4494 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= -8.5097 YYYY= -43.3973 ZZZZ= -8.7609 XXXY= -1.2019 XXXZ= 0.0000 YYYX= -0.9979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.2146 XXZZ= -3.5485 YYZZ= -9.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6450 N-N= 3.655961195942D+01 E-N=-4.313543904550D+02 KE= 1.503250861581D+02 Symmetry AG KE= 7.252850217421D+01 Symmetry BG KE= 5.417111692779D+00 Symmetry AU KE= 4.335875679722D+00 Symmetry BU KE= 6.804359661141D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -19.200960 29.034400 2 (BU)--O -19.200882 29.035813 3 (AG)--O -1.105342 2.560161 4 (BU)--O -0.894800 2.865487 5 (BU)--O -0.502864 2.120499 6 (AG)--O -0.501228 2.164390 7 (AU)--O -0.389622 2.167938 8 (AG)--O -0.360282 2.505300 9 (BG)--O -0.246916 2.708556 10 (BU)--V 0.020988 3.157745 11 (AG)--V 0.071052 1.213349 12 (BU)--V 0.120930 1.549309 13 (AG)--V 0.750126 2.864900 14 (BU)--V 0.752723 2.594241 15 (BU)--V 0.806565 2.800460 16 (AU)--V 0.847057 3.610555 17 (AG)--V 0.886362 2.328227 18 (BG)--V 0.960271 3.362222 19 (AG)--V 0.974029 2.900412 20 (BU)--V 1.021295 3.247968 21 (AG)--V 1.151751 2.518583 22 (BU)--V 1.299475 2.396644 23 (AU)--V 1.496511 2.526698 24 (BG)--V 1.497415 2.488613 25 (BU)--V 1.506511 2.473563 26 (AU)--V 1.646375 2.638991 27 (AG)--V 1.899087 3.449175 28 (AG)--V 1.984503 3.305175 29 (AG)--V 2.285879 3.746371 30 (BG)--V 2.341204 3.476284 31 (BU)--V 2.439448 3.804800 32 (BU)--V 2.538469 3.504368 33 (BG)--V 2.604389 3.516719 34 (AU)--V 2.680028 3.626646 35 (AG)--V 2.920702 4.250623 36 (BU)--V 2.927771 4.288702 37 (AG)--V 3.317898 6.463967 38 (BU)--V 3.471924 6.532781 39 (AG)--V 3.532136 8.333215 40 (BU)--V 3.764903 8.954670 Total kinetic energy from orbitals= 1.503250861581D+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: 5044 in NPA, 6551 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.06903 2 O 1 S Val( 2S) 1.79255 -0.91388 3 O 1 S Ryd( 3S) 0.00309 1.42436 4 O 1 S Ryd( 4S) 0.00002 3.51436 5 O 1 px Val( 2p) 1.60721 -0.30509 6 O 1 px Ryd( 3p) 0.00101 0.99131 7 O 1 py Val( 2p) 1.07372 -0.26389 8 O 1 py Ryd( 3p) 0.00184 0.97248 9 O 1 pz Val( 2p) 1.99574 -0.31453 10 O 1 pz Ryd( 3p) 0.00093 0.90577 11 O 1 dxy Ryd( 3d) 0.00127 2.09491 12 O 1 dxz Ryd( 3d) 0.00127 1.92962 13 O 1 dyz Ryd( 3d) 0.00085 1.93255 14 O 1 dx2y2 Ryd( 3d) 0.00205 2.65382 15 O 1 dz2 Ryd( 3d) 0.00149 2.17884 16 H 2 S Val( 1S) 0.51236 0.13581 17 H 2 S Ryd( 2S) 0.00202 0.58632 18 H 2 px Ryd( 2p) 0.00108 3.00690 19 H 2 py Ryd( 2p) 0.00035 2.33186 20 H 2 pz Ryd( 2p) 0.00121 2.26495 21 O 3 S Cor( 1S) 1.99991 -19.06903 22 O 3 S Val( 2S) 1.79255 -0.91388 23 O 3 S Ryd( 3S) 0.00309 1.42436 24 O 3 S Ryd( 4S) 0.00002 3.51436 25 O 3 px Val( 2p) 1.60721 -0.30509 26 O 3 px Ryd( 3p) 0.00101 0.99131 27 O 3 py Val( 2p) 1.07372 -0.26389 28 O 3 py Ryd( 3p) 0.00184 0.97248 29 O 3 pz Val( 2p) 1.99574 -0.31453 30 O 3 pz Ryd( 3p) 0.00093 0.90577 31 O 3 dxy Ryd( 3d) 0.00127 2.09491 32 O 3 dxz Ryd( 3d) 0.00127 1.92962 33 O 3 dyz Ryd( 3d) 0.00085 1.93255 34 O 3 dx2y2 Ryd( 3d) 0.00205 2.65382 35 O 3 dz2 Ryd( 3d) 0.00149 2.17884 36 H 4 S Val( 1S) 0.51236 0.13581 37 H 4 S Ryd( 2S) 0.00202 0.58632 38 H 4 px Ryd( 2p) 0.00108 3.00690 39 H 4 py Ryd( 2p) 0.00035 2.33186 40 H 4 pz Ryd( 2p) 0.00121 2.26495 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.48297 1.99991 6.46922 0.01384 8.48297 H 2 0.48297 0.00000 0.51236 0.00466 0.51703 O 3 -0.48297 1.99991 6.46922 0.01384 8.48297 H 4 0.48297 0.00000 0.51236 0.00466 0.51703 ======================================================================= * Total * 0.00000 3.99983 13.96316 0.03701 18.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9957% of 4) Valence 13.96316 ( 99.7369% of 14) Natural Minimal Basis 17.96299 ( 99.7944% of 18) Natural Rydberg Basis 0.03701 ( 0.2056% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.68)3d( 0.01) H 2 1S( 0.51) O 3 [core]2S( 1.79)2p( 4.68)3d( 0.01) H 4 1S( 0.51) 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 17.98001 0.01999 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99983 ( 99.996% of 4) Valence Lewis 13.98019 ( 99.858% of 14) ================== ============================ Total Lewis 17.98001 ( 99.889% of 18) ----------------------------------------------------- Valence non-Lewis 0.00741 ( 0.041% of 18) Rydberg non-Lewis 0.01257 ( 0.070% of 18) ================== ============================ Total non-Lewis 0.01999 ( 0.111% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99528) BD ( 1) O 1 - H 2 ( 74.38%) 0.8625* O 1 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 0.4700 -0.0282 -0.0019 0.8670 0.0096 -0.1585 -0.0208 0.0000 0.0000 0.0042 0.0000 0.0000 0.0248 -0.0200 ( 25.62%) 0.5061* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0024 -0.0420 0.0062 0.0000 2. (1.99612) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 -0.0005 -0.0172 0.9451 0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 ( 50.00%) 0.7071* O 3 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 0.0005 0.0172 -0.9451 -0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 3. (1.99528) BD ( 1) O 3 - H 4 ( 74.38%) 0.8625* O 3 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 -0.4700 0.0282 0.0019 0.8670 0.0096 -0.1585 -0.0208 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0248 0.0200 ( 25.62%) 0.5061* H 4 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0024 -0.0420 0.0062 0.0000 4. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99888) LP ( 1) O 1 s( 67.66%)p 0.48( 32.32%)d 0.00( 0.03%) 0.0000 0.8223 0.0177 0.0000 -0.4957 0.0103 -0.2780 0.0043 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0065 0.0029 7. (1.99787) LP ( 2) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0174 0.0000 0.0251 0.0116 0.0000 0.0000 8. (1.99888) LP ( 1) O 3 s( 67.66%)p 0.48( 32.32%)d 0.00( 0.03%) 0.0000 0.8223 0.0177 0.0000 0.4957 -0.0103 0.2780 -0.0043 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0065 0.0029 9. (1.99787) LP ( 2) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0174 0.0000 -0.0251 -0.0116 0.0000 0.0000 10. (0.00145) RY*( 1) O 1 s( 32.76%)p 0.91( 29.74%)d 1.14( 37.50%) 0.0000 0.0045 0.5709 0.0412 0.0117 0.4731 0.0170 -0.2704 0.0000 0.0000 0.5663 0.0000 0.0000 -0.2330 0.0075 11. (0.00092) RY*( 2) O 1 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.5963 0.0000 -0.1138 0.7946 0.0000 0.0000 12. (0.00016) RY*( 3) O 1 s( 3.60%)p12.94( 46.63%)d13.81( 49.76%) 0.0000 -0.0026 0.1751 -0.0733 0.0033 0.6787 0.0448 0.0602 0.0000 0.0000 -0.5381 0.0000 0.0000 0.4252 0.1652 13. (0.00001) RY*( 4) O 1 s( 14.58%)p 5.16( 75.24%)d 0.70( 10.17%) 14. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 15. (0.00000) RY*( 6) O 1 s( 99.30%)p 0.00( 0.12%)d 0.01( 0.58%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 17. (0.00000) RY*( 8) O 1 s( 33.20%)p 0.73( 24.25%)d 1.28( 42.55%) 18. (0.00000) RY*( 9) O 1 s( 16.24%)p 1.42( 22.99%)d 3.74( 60.77%) 19. (0.00000) RY*(10) O 1 s( 0.16%)p 9.42( 1.51%)d99.99( 98.33%) 20. (0.00207) RY*( 1) H 2 s( 97.56%)p 0.02( 2.44%) 0.0026 0.9877 -0.0182 -0.1550 0.0000 21. (0.00121) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00044) RY*( 3) H 2 s( 1.89%)p52.01( 98.11%) 0.0200 0.1359 0.5876 0.7974 0.0000 23. (0.00002) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 24. (0.00145) RY*( 1) O 3 s( 32.76%)p 0.91( 29.74%)d 1.14( 37.50%) 0.0000 0.0045 0.5709 0.0412 -0.0117 -0.4731 -0.0170 0.2704 0.0000 0.0000 0.5663 0.0000 0.0000 -0.2330 0.0075 25. (0.00092) RY*( 2) O 3 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.5963 0.0000 -0.1138 0.7946 0.0000 0.0000 26. (0.00016) RY*( 3) O 3 s( 3.60%)p12.94( 46.63%)d13.81( 49.76%) 0.0000 -0.0026 0.1751 -0.0733 -0.0033 -0.6787 -0.0448 -0.0602 0.0000 0.0000 -0.5381 0.0000 0.0000 0.4252 0.1652 27. (0.00001) RY*( 4) O 3 s( 14.58%)p 5.16( 75.24%)d 0.70( 10.17%) 28. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 29. (0.00000) RY*( 6) O 3 s( 99.30%)p 0.00( 0.12%)d 0.01( 0.58%) 30. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 31. (0.00000) RY*( 8) O 3 s( 33.20%)p 0.73( 24.25%)d 1.28( 42.55%) 32. (0.00000) RY*( 9) O 3 s( 16.24%)p 1.42( 22.99%)d 3.74( 60.77%) 33. (0.00000) RY*(10) O 3 s( 0.16%)p 9.42( 1.51%)d99.99( 98.33%) 34. (0.00207) RY*( 1) H 4 s( 97.56%)p 0.02( 2.44%) 0.0026 0.9877 0.0182 0.1550 0.0000 35. (0.00121) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00044) RY*( 3) H 4 s( 1.89%)p52.01( 98.11%) 0.0200 0.1359 -0.5876 -0.7974 0.0000 37. (0.00002) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 38. (0.00288) BD*( 1) O 1 - H 2 ( 25.62%) 0.5061* O 1 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 -0.4700 0.0282 0.0019 -0.8670 -0.0096 0.1585 0.0208 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0248 0.0200 ( 74.38%) -0.8625* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0024 0.0420 -0.0062 0.0000 39. (0.00165) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 -0.0005 -0.0172 0.9451 0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 ( 50.00%) -0.7071* O 3 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 0.0005 0.0172 -0.9451 -0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 40. (0.00288) BD*( 1) O 3 - H 4 ( 25.62%) 0.5061* O 3 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 0.4700 -0.0282 -0.0019 -0.8670 -0.0096 0.1585 0.0208 0.0000 0.0000 0.0042 0.0000 0.0000 0.0248 -0.0200 ( 74.38%) -0.8625* H 4 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0024 0.0420 -0.0062 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 90.0 351.8 90.0 348.4 3.3 -- -- -- 2. BD ( 1) O 1 - O 3 90.0 90.0 90.0 91.0 1.0 90.0 271.0 1.0 3. BD ( 1) O 3 - H 4 90.0 171.8 90.0 168.4 3.3 -- -- -- 6. LP ( 1) O 1 -- -- 90.0 209.4 -- -- -- -- 7. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 1) O 3 -- -- 90.0 29.4 -- -- -- -- 9. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - H 2 / 24. RY*( 1) O 3 1.29 2.29 0.049 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 1.49 1.19 0.038 2. BD ( 1) O 1 - O 3 / 20. RY*( 1) H 2 0.96 1.32 0.032 2. BD ( 1) O 1 - O 3 / 34. RY*( 1) H 4 0.96 1.32 0.032 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.29 2.29 0.049 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 1.49 1.19 0.038 7. LP ( 2) O 1 / 21. RY*( 2) H 2 2.00 2.58 0.064 7. LP ( 2) O 1 / 25. RY*( 2) O 3 1.13 1.84 0.041 9. LP ( 2) O 3 / 11. RY*( 2) O 1 1.13 1.84 0.041 9. LP ( 2) O 3 / 35. RY*( 2) H 4 2.00 2.58 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99528 -0.73212 40(v),24(v) 2. BD ( 1) O 1 - O 3 1.99612 -0.69887 20(v),34(v) 3. BD ( 1) O 3 - H 4 1.99528 -0.73212 38(v),10(v) 4. CR ( 1) O 1 1.99991 -19.06886 5. CR ( 1) O 3 1.99991 -19.06886 6. LP ( 1) O 1 1.99888 -0.72708 7. LP ( 2) O 1 1.99787 -0.31582 21(v),25(v) 8. LP ( 1) O 3 1.99888 -0.72708 9. LP ( 2) O 3 1.99787 -0.31582 35(v),11(v) 10. RY*( 1) O 1 0.00145 1.55901 11. RY*( 2) O 1 0.00092 1.52824 12. RY*( 3) O 1 0.00016 1.60814 13. RY*( 4) O 1 0.00001 1.16566 14. RY*( 5) O 1 0.00000 1.31551 15. RY*( 6) O 1 0.00000 3.52978 16. RY*( 7) O 1 0.00000 1.92547 17. RY*( 8) O 1 0.00000 1.86976 18. RY*( 9) O 1 0.00000 1.88250 19. RY*( 10) O 1 0.00000 2.20363 20. RY*( 1) H 2 0.00207 0.62580 21. RY*( 2) H 2 0.00121 2.26495 22. RY*( 3) H 2 0.00044 2.45525 23. RY*( 4) H 2 0.00002 2.82615 24. RY*( 1) O 3 0.00145 1.55901 25. RY*( 2) O 3 0.00092 1.52824 26. RY*( 3) O 3 0.00016 1.60814 27. RY*( 4) O 3 0.00001 1.16566 28. RY*( 5) O 3 0.00000 1.31551 29. RY*( 6) O 3 0.00000 3.52978 30. RY*( 7) O 3 0.00000 1.92547 31. RY*( 8) O 3 0.00000 1.86976 32. RY*( 9) O 3 0.00000 1.88250 33. RY*( 10) O 3 0.00000 2.20363 34. RY*( 1) H 4 0.00207 0.62580 35. RY*( 2) H 4 0.00121 2.26495 36. RY*( 3) H 4 0.00044 2.45525 37. RY*( 4) H 4 0.00002 2.82615 38. BD*( 1) O 1 - H 2 0.00288 0.45592 39. BD*( 1) O 1 - O 3 0.00165 0.06997 40. BD*( 1) O 3 - H 4 0.00288 0.45592 ------------------------------- Total Lewis 17.98001 ( 99.8890%) Valence non-Lewis 0.00741 ( 0.0412%) Rydberg non-Lewis 0.01257 ( 0.0698%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|H2O2|GE715|18-Fe b-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Title Card Required||0,1|O,-1.4090415701,1.1 967513265,0.|H,-1.6139971646,2.1443159536,0.|O,0.0538823713,1.29794077 35,0.|H,0.2588379657,0.3503761464,0.||Version=EM64W-G09RevD.01|State=1 -AG|HF=-151.5421115|RMSD=2.180e-009|RMSF=2.366e-005|Dipole=0.,0.,0.|Qu adrupole=-0.0978068,1.5686603,-1.4708535,-2.7050116,0.,0.|PG=C02H [SGH (H2O2)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:47:22 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\H2O2_optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.4090415701,1.1967513265,0. H,0,-1.6139971646,2.1443159536,0. O,0,0.0538823713,1.2979407735,0. H,0,0.2588379657,0.3503761464,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4664 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9695 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 98.2481 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 98.2481 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 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 -1.409042 1.196751 0.000000 2 1 0 -1.613997 2.144316 0.000000 3 8 0 0.053882 1.297941 0.000000 4 1 0 0.258838 0.350376 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969477 0.000000 3 O 1.466419 1.870340 0.000000 4 H 1.870340 2.593402 0.969477 0.000000 Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 -0.733210 0.000000 2 1 0 0.959449 -0.872291 0.000000 3 8 0 0.000000 0.733210 0.000000 4 1 0 -0.959449 0.872291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 299.3039955 26.7420571 24.5486933 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of BG symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5596119594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 40 RedAO= T EigKep= 1.11D-02 NBF= 15 5 5 15 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 15 Initial guess from the checkpoint file: "H:\1styearlab\H2O2_optimization.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 (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) Virtual (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1226010. 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) = -151.542111469 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1200577. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.10D-15 1.11D-08 XBig12= 9.95D+00 2.14D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.10D-15 1.11D-08 XBig12= 1.23D+00 4.00D-01. 9 vectors produced by pass 2 Test12= 3.10D-15 1.11D-08 XBig12= 2.03D-02 4.93D-02. 9 vectors produced by pass 3 Test12= 3.10D-15 1.11D-08 XBig12= 7.33D-05 2.98D-03. 9 vectors produced by pass 4 Test12= 3.10D-15 1.11D-08 XBig12= 1.36D-07 1.08D-04. 7 vectors produced by pass 5 Test12= 3.10D-15 1.11D-08 XBig12= 1.51D-10 4.60D-06. 3 vectors produced by pass 6 Test12= 3.10D-15 1.11D-08 XBig12= 7.66D-14 6.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.85D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 9.95 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 (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) Virtual (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.20096 -19.20088 -1.10534 -0.89480 -0.50286 Alpha occ. eigenvalues -- -0.50123 -0.38962 -0.36028 -0.24692 Alpha virt. eigenvalues -- 0.02099 0.07105 0.12093 0.75013 0.75272 Alpha virt. eigenvalues -- 0.80657 0.84706 0.88636 0.96027 0.97403 Alpha virt. eigenvalues -- 1.02130 1.15175 1.29948 1.49651 1.49742 Alpha virt. eigenvalues -- 1.50651 1.64638 1.89909 1.98450 2.28588 Alpha virt. eigenvalues -- 2.34120 2.43945 2.53847 2.60439 2.68003 Alpha virt. eigenvalues -- 2.92070 2.92777 3.31790 3.47192 3.53214 Alpha virt. eigenvalues -- 3.76490 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -19.20096 -19.20088 -1.10534 -0.89480 -0.50286 1 1 O 1S 0.70211 0.70211 -0.14957 -0.15139 0.06869 2 2S 0.01858 0.01848 0.33731 0.34597 -0.14841 3 2PX 0.00072 0.00066 0.05258 0.11410 0.36412 4 2PY 0.00067 0.00028 0.09284 -0.06214 0.04156 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00647 0.00716 0.27436 0.35894 -0.27175 7 3PX 0.00015 0.00011 0.01321 0.04223 0.20290 8 3PY -0.00022 -0.00003 0.03493 -0.01705 0.03341 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00514 -0.00527 -0.00087 0.00645 0.02070 11 4YY -0.00519 -0.00577 0.02177 -0.01032 0.00227 12 4ZZ -0.00540 -0.00537 -0.00866 -0.00552 0.00141 13 4XY -0.00001 -0.00005 0.00019 0.00024 0.01948 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 H 1S 0.00010 0.00012 0.09724 0.14587 0.15330 17 2S -0.00112 -0.00071 0.00382 0.02142 0.10295 18 3PX 0.00030 0.00019 -0.01565 -0.02004 -0.00502 19 3PY -0.00014 0.00004 0.00360 0.00119 0.00484 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S 0.70211 -0.70211 -0.14957 0.15139 -0.06869 22 2S 0.01858 -0.01848 0.33731 -0.34597 0.14841 23 2PX -0.00072 0.00066 -0.05258 0.11410 0.36412 24 2PY -0.00067 0.00028 -0.09284 -0.06214 0.04156 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00647 -0.00716 0.27436 -0.35894 0.27175 27 3PX -0.00015 0.00011 -0.01321 0.04223 0.20290 28 3PY 0.00022 -0.00003 -0.03493 -0.01705 0.03341 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00514 0.00527 -0.00087 -0.00645 -0.02070 31 4YY -0.00519 0.00577 0.02177 0.01032 -0.00227 32 4ZZ -0.00540 0.00537 -0.00866 0.00552 -0.00141 33 4XY -0.00001 0.00005 0.00019 -0.00024 -0.01948 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00010 -0.00012 0.09724 -0.14587 -0.15330 37 2S -0.00112 0.00071 0.00382 -0.02142 -0.10295 38 3PX -0.00030 0.00019 0.01565 -0.02004 -0.00502 39 3PY 0.00014 0.00004 -0.00360 0.00119 0.00484 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AU)--O (AG)--O (BG)--O (BU)--V Eigenvalues -- -0.50123 -0.38962 -0.36028 -0.24692 0.02099 1 1 O 1S 0.00304 0.00000 0.05619 0.00000 -0.07226 2 2S -0.00919 0.00000 -0.10834 0.00000 0.16316 3 2PX -0.22392 0.00000 0.34269 0.00000 0.05889 4 2PY 0.36413 0.00000 0.27109 0.00000 0.48136 5 2PZ 0.00000 0.44594 0.00000 0.50289 0.00000 6 3S 0.00465 0.00000 -0.27998 0.00000 0.58040 7 3PX -0.11526 0.00000 0.21029 0.00000 0.13140 8 3PY 0.19948 0.00000 0.17457 0.00000 0.52312 9 3PZ 0.00000 0.30645 0.00000 0.37351 0.00000 10 4XX -0.02148 0.00000 0.02413 0.00000 0.00432 11 4YY 0.02715 0.00000 0.01520 0.00000 -0.02829 12 4ZZ -0.00388 0.00000 0.00050 0.00000 -0.00698 13 4XY 0.01324 0.00000 0.00430 0.00000 0.01659 14 4XZ 0.00000 0.01378 0.00000 0.01618 0.00000 15 4YZ 0.00000 0.01893 0.00000 -0.00464 0.00000 16 2 H 1S -0.17133 0.00000 0.14680 0.00000 -0.02848 17 2S -0.10438 0.00000 0.08702 0.00000 -0.37477 18 3PX 0.01143 0.00000 -0.00189 0.00000 0.00030 19 3PY 0.00720 0.00000 0.00736 0.00000 0.01726 20 3PZ 0.00000 0.01441 0.00000 0.01674 0.00000 21 3 O 1S 0.00304 0.00000 0.05619 0.00000 0.07226 22 2S -0.00919 0.00000 -0.10834 0.00000 -0.16316 23 2PX 0.22392 0.00000 -0.34269 0.00000 0.05889 24 2PY -0.36413 0.00000 -0.27109 0.00000 0.48136 25 2PZ 0.00000 0.44594 0.00000 -0.50289 0.00000 26 3S 0.00465 0.00000 -0.27998 0.00000 -0.58040 27 3PX 0.11526 0.00000 -0.21029 0.00000 0.13140 28 3PY -0.19948 0.00000 -0.17457 0.00000 0.52312 29 3PZ 0.00000 0.30645 0.00000 -0.37351 0.00000 30 4XX -0.02148 0.00000 0.02413 0.00000 -0.00432 31 4YY 0.02715 0.00000 0.01520 0.00000 0.02829 32 4ZZ -0.00388 0.00000 0.00050 0.00000 0.00698 33 4XY 0.01324 0.00000 0.00430 0.00000 -0.01659 34 4XZ 0.00000 -0.01378 0.00000 0.01618 0.00000 35 4YZ 0.00000 -0.01893 0.00000 -0.00464 0.00000 36 4 H 1S -0.17133 0.00000 0.14680 0.00000 0.02848 37 2S -0.10438 0.00000 0.08702 0.00000 0.37477 38 3PX -0.01143 0.00000 0.00189 0.00000 0.00030 39 3PY -0.00720 0.00000 -0.00736 0.00000 0.01726 40 3PZ 0.00000 0.01441 0.00000 -0.01674 0.00000 11 12 13 14 15 (AG)--V (BU)--V (AG)--V (BU)--V (BU)--V Eigenvalues -- 0.07105 0.12093 0.75013 0.75272 0.80657 1 1 O 1S 0.05933 0.02165 -0.01238 -0.01268 -0.01587 2 2S -0.09252 0.01357 -0.15489 0.20531 0.46270 3 2PX -0.22156 -0.24642 0.45040 0.25505 -0.25481 4 2PY 0.05569 0.23520 0.10612 0.26022 -0.40632 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.68883 -0.46245 0.16217 -0.64217 -0.47518 7 3PX -0.38686 -0.40931 -0.35658 -0.14901 0.29271 8 3PY 0.07046 0.29145 -0.15863 -0.57282 0.73665 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01859 0.01598 -0.26339 -0.12163 0.07673 11 4YY 0.01833 0.01727 -0.01929 0.00538 0.23499 12 4ZZ 0.02734 0.02908 0.00332 0.11357 0.15102 13 4XY 0.00041 -0.00433 0.02197 0.07697 0.03752 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 H 1S 0.10478 0.11719 -0.52700 -0.64456 -0.34382 17 2S 1.02346 1.07708 0.56172 0.67595 0.34132 18 3PX 0.00703 0.00524 -0.14857 -0.11948 -0.00486 19 3PY 0.00460 0.00200 0.03108 0.04748 0.01954 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S 0.05933 -0.02165 -0.01238 0.01268 0.01587 22 2S -0.09252 -0.01357 -0.15489 -0.20531 -0.46270 23 2PX 0.22156 -0.24642 -0.45040 0.25505 -0.25481 24 2PY -0.05569 0.23520 -0.10612 0.26022 -0.40632 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.68883 0.46245 0.16217 0.64217 0.47518 27 3PX 0.38686 -0.40931 0.35658 -0.14901 0.29271 28 3PY -0.07046 0.29145 0.15863 -0.57282 0.73665 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.01859 -0.01598 -0.26339 0.12163 -0.07673 31 4YY 0.01833 -0.01727 -0.01929 -0.00538 -0.23499 32 4ZZ 0.02734 -0.02908 0.00332 -0.11357 -0.15102 33 4XY 0.00041 0.00433 0.02197 -0.07697 -0.03752 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.10478 -0.11719 -0.52700 0.64456 0.34382 37 2S 1.02346 -1.07708 0.56172 -0.67595 -0.34132 38 3PX -0.00703 0.00524 0.14857 -0.11948 -0.00486 39 3PY -0.00460 0.00200 -0.03108 0.04748 0.01954 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (AU)--V (AG)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.84706 0.88636 0.96027 0.97403 1.02130 1 1 O 1S 0.00000 0.01168 0.00000 -0.01109 -0.00886 2 2S 0.00000 0.43655 0.00000 -0.71970 0.04703 3 2PX 0.00000 -0.27498 0.00000 -0.06174 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0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00094 -0.00039 36 37 38 39 40 36 4 H 1S 0.21028 37 2S 0.09987 0.05909 38 3PX 0.01490 0.00473 0.00161 39 3PY -0.00223 -0.00085 -0.00007 0.00029 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07818 2 2S -0.04352 0.53601 3 2PX 0.00000 0.00000 0.63188 4 2PY 0.00000 0.00000 0.00000 0.44059 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.90351 6 3S -0.04021 0.43925 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.17780 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12604 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.32548 10 4XX -0.00037 -0.00410 0.00000 0.00000 0.00000 11 4YY -0.00056 0.00146 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00575 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 H 1S -0.00121 0.02224 0.09234 0.00131 0.00000 17 2S 0.00089 -0.01134 0.02732 0.00047 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0.00000 -0.00001 0.00000 39 3PY 0.00000 0.00001 0.00001 0.00008 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.71293 7 3PX 0.00000 0.20126 8 3PY 0.00000 0.00000 0.14579 9 3PZ 0.00000 0.00000 0.00000 0.46684 10 4XX -0.01464 0.00000 0.00000 0.00000 0.00314 11 4YY -0.00357 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00695 0.00000 0.00000 0.00000 0.00010 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 H 1S -0.00380 0.10265 0.00042 0.00000 0.01215 17 2S -0.05983 0.04987 0.00034 0.00000 0.00617 18 3PX 0.00490 0.00088 0.00018 0.00000 0.00040 19 3PY -0.00014 0.00020 0.00158 0.00000 0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00582 0.00000 21 3 O 1S 0.00071 0.00000 0.00002 0.00000 0.00000 22 2S -0.01268 0.00000 0.00129 0.00000 -0.00007 23 2PX 0.00000 -0.00375 0.00000 0.00000 0.00000 24 2PY -0.00411 0.00000 0.05315 0.00000 -0.00011 25 2PZ 0.00000 0.00000 0.00000 -0.00965 0.00000 26 3S -0.03476 0.00000 -0.02366 0.00000 -0.00112 27 3PX 0.00000 -0.01045 0.00000 0.00000 0.00000 28 3PY -0.02366 0.00000 0.05335 0.00000 -0.00044 29 3PZ 0.00000 0.00000 0.00000 -0.03234 0.00000 30 4XX -0.00112 0.00000 -0.00044 0.00000 0.00005 31 4YY 0.00375 0.00000 0.00752 0.00000 -0.00005 32 4ZZ -0.00005 0.00000 -0.00072 0.00000 0.00000 33 4XY 0.00000 0.00171 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00281 0.00000 36 4 H 1S -0.00368 -0.00281 -0.00250 0.00000 0.00011 37 2S -0.00190 -0.00326 -0.00545 0.00000 0.00057 38 3PX -0.00015 0.00000 -0.00022 0.00000 0.00000 39 3PY -0.00002 0.00005 0.00061 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 11 12 13 14 15 11 4YY 0.00323 12 4ZZ -0.00011 0.00036 13 4XY 0.00000 0.00000 0.00115 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 16 2 H 1S -0.00050 -0.00023 -0.00027 0.00000 0.00000 17 2S -0.00112 0.00036 -0.00004 0.00000 0.00000 18 3PX -0.00005 -0.00006 0.00001 0.00000 0.00000 19 3PY -0.00003 0.00000 0.00016 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00002 21 3 O 1S -0.00011 0.00000 0.00000 0.00000 0.00000 22 2S 0.00320 -0.00003 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00118 0.00000 0.00000 24 2PY 0.00709 -0.00015 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00148 26 3S 0.00375 -0.00005 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 28 3PY 0.00752 -0.00072 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00281 30 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00116 -0.00008 0.00000 0.00000 0.00000 32 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00009 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 36 4 H 1S 0.00007 0.00001 0.00031 0.00000 0.00000 37 2S -0.00050 0.00009 0.00036 0.00000 0.00000 38 3PX 0.00002 0.00000 0.00001 0.00000 0.00000 39 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 H 1S 0.21028 17 2S 0.06575 0.05909 18 3PX 0.00000 0.00000 0.00161 19 3PY 0.00000 0.00000 0.00000 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 21 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S -0.00012 0.00014 -0.00001 0.00001 0.00000 23 2PX -0.00026 -0.00109 0.00000 0.00001 0.00000 24 2PY -0.00023 -0.00230 -0.00001 0.00008 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00368 -0.00190 -0.00015 -0.00002 0.00000 27 3PX -0.00281 -0.00326 0.00000 0.00005 0.00000 28 3PY -0.00250 -0.00545 -0.00022 0.00061 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 30 4XX 0.00011 0.00057 0.00000 0.00000 0.00000 31 4YY 0.00007 -0.00050 0.00002 0.00003 0.00000 32 4ZZ 0.00001 0.00009 0.00000 0.00000 0.00000 33 4XY 0.00031 0.00036 0.00001 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00001 0.00069 0.00000 0.00000 0.00000 37 2S 0.00069 0.00214 0.00002 -0.00002 0.00000 38 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07818 22 2S -0.04352 0.53601 23 2PX 0.00000 0.00000 0.63188 24 2PY 0.00000 0.00000 0.00000 0.44059 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.90351 26 3S -0.04021 0.43925 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.17780 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12604 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.32548 30 4XX -0.00037 -0.00410 0.00000 0.00000 0.00000 31 4YY -0.00056 0.00146 0.00000 0.00000 0.00000 32 4ZZ -0.00036 -0.00575 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00121 0.02224 0.09234 0.00131 0.00000 37 2S 0.00089 -0.01134 0.02732 0.00047 0.00000 38 3PX -0.00057 0.00741 0.00598 0.00047 0.00000 39 3PY 0.00000 0.00000 0.00044 0.00129 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00407 26 27 28 29 30 26 3S 0.71293 27 3PX 0.00000 0.20126 28 3PY 0.00000 0.00000 0.14579 29 3PZ 0.00000 0.00000 0.00000 0.46684 30 4XX -0.01464 0.00000 0.00000 0.00000 0.00314 31 4YY -0.00357 0.00000 0.00000 0.00000 -0.00013 32 4ZZ -0.00695 0.00000 0.00000 0.00000 0.00010 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00380 0.10265 0.00042 0.00000 0.01215 37 2S -0.05983 0.04987 0.00034 0.00000 0.00617 38 3PX 0.00490 0.00088 0.00018 0.00000 0.00040 39 3PY -0.00014 0.00020 0.00158 0.00000 0.00003 40 3PZ 0.00000 0.00000 0.00000 0.00582 0.00000 31 32 33 34 35 31 4YY 0.00323 32 4ZZ -0.00011 0.00036 33 4XY 0.00000 0.00000 0.00115 34 4XZ 0.00000 0.00000 0.00000 0.00090 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 36 4 H 1S -0.00050 -0.00023 -0.00027 0.00000 0.00000 37 2S -0.00112 0.00036 -0.00004 0.00000 0.00000 38 3PX -0.00005 -0.00006 0.00001 0.00000 0.00000 39 3PY -0.00003 0.00000 0.00016 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00002 36 37 38 39 40 36 4 H 1S 0.21028 37 2S 0.06575 0.05909 38 3PX 0.00000 0.00000 0.00161 39 3PY 0.00000 0.00000 0.00000 0.00029 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 Gross orbital populations: 1 1 1 O 1S 1.99288 2 2S 0.93508 3 2PX 0.93128 4 2PY 0.66002 5 2PZ 1.22364 6 3S 0.95026 7 3PX 0.51416 8 3PY 0.35729 9 3PZ 0.75881 10 4XX 0.00170 11 4YY 0.02071 12 4ZZ -0.01356 13 4XY 0.00468 14 4XZ 0.00127 15 4YZ 0.00520 16 2 H 1S 0.49272 17 2S 0.12740 18 3PX 0.02083 19 3PY 0.00456 20 3PZ 0.01107 21 3 O 1S 1.99288 22 2S 0.93508 23 2PX 0.93128 24 2PY 0.66002 25 2PZ 1.22364 26 3S 0.95026 27 3PX 0.51416 28 3PY 0.35729 29 3PZ 0.75881 30 4XX 0.00170 31 4YY 0.02071 32 4ZZ -0.01356 33 4XY 0.00468 34 4XZ 0.00127 35 4YZ 0.00520 36 4 H 1S 0.49272 37 2S 0.12740 38 3PX 0.02083 39 3PY 0.00456 40 3PZ 0.01107 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.026234 0.271516 0.067866 -0.022191 2 H 0.271516 0.403732 -0.022191 0.003519 3 O 0.067866 -0.022191 8.026234 0.271516 4 H -0.022191 0.003519 0.271516 0.403732 Mulliken charges: 1 1 O -0.343425 2 H 0.343425 3 O -0.343425 4 H 0.343425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 3 O 0.000000 APT charges: 1 1 O -0.269684 2 H 0.269684 3 O -0.269684 4 H 0.269684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 3 O 0.000000 Electronic spatial extent (au): = 66.1814 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= -7.9161 YY= -11.1381 ZZ= -12.4946 XY= -3.4494 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6002 YY= -0.6218 ZZ= -1.9783 XY= -3.4494 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= -8.5097 YYYY= -43.3973 ZZZZ= -8.7609 XXXY= -1.2019 XXXZ= 0.0000 YYYX= -0.9979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.2146 XXZZ= -3.5485 YYZZ= -9.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6450 N-N= 3.655961195942D+01 E-N=-4.313543902832D+02 KE= 1.503250860790D+02 Symmetry AG KE= 7.252850214375D+01 Symmetry BG KE= 5.417111679639D+00 Symmetry AU KE= 4.335875667832D+00 Symmetry BU KE= 6.804359658777D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -19.200960 29.034400 2 (BU)--O -19.200882 29.035813 3 (AG)--O -1.105342 2.560161 4 (BU)--O -0.894800 2.865487 5 (BU)--O -0.502864 2.120499 6 (AG)--O -0.501228 2.164390 7 (AU)--O -0.389622 2.167938 8 (AG)--O -0.360282 2.505300 9 (BG)--O -0.246916 2.708556 10 (BU)--V 0.020988 3.157745 11 (AG)--V 0.071052 1.213349 12 (BU)--V 0.120930 1.549309 13 (AG)--V 0.750126 2.864900 14 (BU)--V 0.752723 2.594241 15 (BU)--V 0.806565 2.800460 16 (AU)--V 0.847057 3.610555 17 (AG)--V 0.886362 2.328227 18 (BG)--V 0.960271 3.362222 19 (AG)--V 0.974029 2.900412 20 (BU)--V 1.021295 3.247968 21 (AG)--V 1.151751 2.518583 22 (BU)--V 1.299475 2.396644 23 (AU)--V 1.496511 2.526698 24 (BG)--V 1.497415 2.488613 25 (BU)--V 1.506511 2.473563 26 (AU)--V 1.646375 2.638991 27 (AG)--V 1.899087 3.449175 28 (AG)--V 1.984503 3.305175 29 (AG)--V 2.285879 3.746371 30 (BG)--V 2.341204 3.476284 31 (BU)--V 2.439448 3.804800 32 (BU)--V 2.538469 3.504368 33 (BG)--V 2.604389 3.516719 34 (AU)--V 2.680028 3.626646 35 (AG)--V 2.920702 4.250623 36 (BU)--V 2.927771 4.288702 37 (AG)--V 3.317898 6.463967 38 (BU)--V 3.471924 6.532781 39 (AG)--V 3.532136 8.333216 40 (BU)--V 3.764903 8.954670 Total kinetic energy from orbitals= 1.503250860790D+02 Exact polarizability: 11.079 -2.464 14.006 0.000 0.000 4.756 Approx polarizability: 14.386 -2.096 21.343 0.000 0.000 5.618 ******************************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: 5044 in NPA, 6551 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.06903 2 O 1 S Val( 2S) 1.79255 -0.91388 3 O 1 S Ryd( 3S) 0.00309 1.42436 4 O 1 S Ryd( 4S) 0.00002 3.51436 5 O 1 px Val( 2p) 1.60721 -0.30509 6 O 1 px Ryd( 3p) 0.00101 0.99131 7 O 1 py Val( 2p) 1.07372 -0.26389 8 O 1 py Ryd( 3p) 0.00184 0.97248 9 O 1 pz Val( 2p) 1.99574 -0.31453 10 O 1 pz Ryd( 3p) 0.00093 0.90577 11 O 1 dxy Ryd( 3d) 0.00127 2.09491 12 O 1 dxz Ryd( 3d) 0.00127 1.92962 13 O 1 dyz Ryd( 3d) 0.00085 1.93255 14 O 1 dx2y2 Ryd( 3d) 0.00205 2.65382 15 O 1 dz2 Ryd( 3d) 0.00149 2.17884 16 H 2 S Val( 1S) 0.51236 0.13581 17 H 2 S Ryd( 2S) 0.00202 0.58632 18 H 2 px Ryd( 2p) 0.00108 3.00690 19 H 2 py Ryd( 2p) 0.00035 2.33186 20 H 2 pz Ryd( 2p) 0.00121 2.26495 21 O 3 S Cor( 1S) 1.99991 -19.06903 22 O 3 S Val( 2S) 1.79255 -0.91388 23 O 3 S Ryd( 3S) 0.00309 1.42436 24 O 3 S Ryd( 4S) 0.00002 3.51436 25 O 3 px Val( 2p) 1.60721 -0.30509 26 O 3 px Ryd( 3p) 0.00101 0.99131 27 O 3 py Val( 2p) 1.07372 -0.26389 28 O 3 py Ryd( 3p) 0.00184 0.97248 29 O 3 pz Val( 2p) 1.99574 -0.31453 30 O 3 pz Ryd( 3p) 0.00093 0.90577 31 O 3 dxy Ryd( 3d) 0.00127 2.09491 32 O 3 dxz Ryd( 3d) 0.00127 1.92962 33 O 3 dyz Ryd( 3d) 0.00085 1.93255 34 O 3 dx2y2 Ryd( 3d) 0.00205 2.65382 35 O 3 dz2 Ryd( 3d) 0.00149 2.17884 36 H 4 S Val( 1S) 0.51236 0.13581 37 H 4 S Ryd( 2S) 0.00202 0.58632 38 H 4 px Ryd( 2p) 0.00108 3.00690 39 H 4 py Ryd( 2p) 0.00035 2.33186 40 H 4 pz Ryd( 2p) 0.00121 2.26495 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.48297 1.99991 6.46922 0.01384 8.48297 H 2 0.48297 0.00000 0.51236 0.00466 0.51703 O 3 -0.48297 1.99991 6.46922 0.01384 8.48297 H 4 0.48297 0.00000 0.51236 0.00466 0.51703 ======================================================================= * Total * 0.00000 3.99983 13.96316 0.03701 18.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9957% of 4) Valence 13.96316 ( 99.7369% of 14) Natural Minimal Basis 17.96299 ( 99.7944% of 18) Natural Rydberg Basis 0.03701 ( 0.2056% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.68)3d( 0.01) H 2 1S( 0.51) O 3 [core]2S( 1.79)2p( 4.68)3d( 0.01) H 4 1S( 0.51) 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 17.98001 0.01999 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99983 ( 99.996% of 4) Valence Lewis 13.98019 ( 99.858% of 14) ================== ============================ Total Lewis 17.98001 ( 99.889% of 18) ----------------------------------------------------- Valence non-Lewis 0.00741 ( 0.041% of 18) Rydberg non-Lewis 0.01257 ( 0.070% of 18) ================== ============================ Total non-Lewis 0.01999 ( 0.111% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99528) BD ( 1) O 1 - H 2 ( 74.38%) 0.8625* O 1 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 0.4700 -0.0282 -0.0019 0.8670 0.0096 -0.1585 -0.0208 0.0000 0.0000 0.0042 0.0000 0.0000 0.0248 -0.0200 ( 25.62%) 0.5061* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0024 -0.0420 0.0062 0.0000 2. (1.99612) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 -0.0005 -0.0172 0.9451 0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 ( 50.00%) 0.7071* O 3 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 0.0005 0.0172 -0.9451 -0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 3. (1.99528) BD ( 1) O 3 - H 4 ( 74.38%) 0.8625* O 3 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 -0.4700 0.0282 0.0019 0.8670 0.0096 -0.1585 -0.0208 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0248 0.0200 ( 25.62%) 0.5061* H 4 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0024 -0.0420 0.0062 0.0000 4. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99888) LP ( 1) O 1 s( 67.66%)p 0.48( 32.32%)d 0.00( 0.03%) 0.0000 0.8223 0.0177 0.0000 -0.4957 0.0103 -0.2780 0.0043 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0065 0.0029 7. (1.99787) LP ( 2) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0174 0.0000 0.0251 0.0116 0.0000 0.0000 8. (1.99888) LP ( 1) O 3 s( 67.66%)p 0.48( 32.32%)d 0.00( 0.03%) 0.0000 0.8223 0.0177 0.0000 0.4957 -0.0103 0.2780 -0.0043 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0065 0.0029 9. (1.99787) LP ( 2) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0174 0.0000 -0.0251 -0.0116 0.0000 0.0000 10. (0.00145) RY*( 1) O 1 s( 32.76%)p 0.91( 29.74%)d 1.14( 37.50%) 0.0000 0.0045 0.5709 0.0412 0.0117 0.4731 0.0170 -0.2704 0.0000 0.0000 0.5663 0.0000 0.0000 -0.2330 0.0075 11. (0.00092) RY*( 2) O 1 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.5963 0.0000 -0.1138 0.7946 0.0000 0.0000 12. (0.00016) RY*( 3) O 1 s( 3.60%)p12.94( 46.63%)d13.81( 49.76%) 0.0000 -0.0026 0.1751 -0.0733 0.0033 0.6787 0.0448 0.0602 0.0000 0.0000 -0.5381 0.0000 0.0000 0.4252 0.1652 13. (0.00001) RY*( 4) O 1 s( 14.58%)p 5.16( 75.24%)d 0.70( 10.17%) 14. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 15. (0.00000) RY*( 6) O 1 s( 99.30%)p 0.00( 0.12%)d 0.01( 0.58%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 17. (0.00000) RY*( 8) O 1 s( 33.20%)p 0.73( 24.25%)d 1.28( 42.55%) 18. (0.00000) RY*( 9) O 1 s( 16.24%)p 1.42( 22.99%)d 3.74( 60.77%) 19. (0.00000) RY*(10) O 1 s( 0.16%)p 9.42( 1.51%)d99.99( 98.33%) 20. (0.00207) RY*( 1) H 2 s( 97.56%)p 0.02( 2.44%) 0.0026 0.9877 -0.0182 -0.1550 0.0000 21. (0.00121) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00044) RY*( 3) H 2 s( 1.89%)p52.01( 98.11%) 0.0200 0.1359 0.5876 0.7974 0.0000 23. (0.00002) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 24. (0.00145) RY*( 1) O 3 s( 32.76%)p 0.91( 29.74%)d 1.14( 37.50%) 0.0000 0.0045 0.5709 0.0412 -0.0117 -0.4731 -0.0170 0.2704 0.0000 0.0000 0.5663 0.0000 0.0000 -0.2330 0.0075 25. (0.00092) RY*( 2) O 3 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.5963 0.0000 -0.1138 0.7946 0.0000 0.0000 26. (0.00016) RY*( 3) O 3 s( 3.60%)p12.94( 46.63%)d13.81( 49.76%) 0.0000 -0.0026 0.1751 -0.0733 -0.0033 -0.6787 -0.0448 -0.0602 0.0000 0.0000 -0.5381 0.0000 0.0000 0.4252 0.1652 27. (0.00001) RY*( 4) O 3 s( 14.58%)p 5.16( 75.24%)d 0.70( 10.17%) 28. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 29. (0.00000) RY*( 6) O 3 s( 99.30%)p 0.00( 0.12%)d 0.01( 0.58%) 30. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 31. (0.00000) RY*( 8) O 3 s( 33.20%)p 0.73( 24.25%)d 1.28( 42.55%) 32. (0.00000) RY*( 9) O 3 s( 16.24%)p 1.42( 22.99%)d 3.74( 60.77%) 33. (0.00000) RY*(10) O 3 s( 0.16%)p 9.42( 1.51%)d99.99( 98.33%) 34. (0.00207) RY*( 1) H 4 s( 97.56%)p 0.02( 2.44%) 0.0026 0.9877 0.0182 0.1550 0.0000 35. (0.00121) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00044) RY*( 3) H 4 s( 1.89%)p52.01( 98.11%) 0.0200 0.1359 -0.5876 -0.7974 0.0000 37. (0.00002) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 38. (0.00288) BD*( 1) O 1 - H 2 ( 25.62%) 0.5061* O 1 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 -0.4700 0.0282 0.0019 -0.8670 -0.0096 0.1585 0.0208 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0248 0.0200 ( 74.38%) -0.8625* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0024 0.0420 -0.0062 0.0000 39. (0.00165) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 -0.0005 -0.0172 0.9451 0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 ( 50.00%) -0.7071* O 3 s( 10.33%)p 8.66( 89.47%)d 0.02( 0.21%) 0.0001 0.3200 -0.0288 0.0038 0.0005 0.0172 -0.9451 -0.0333 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0315 -0.0289 40. (0.00288) BD*( 1) O 3 - H 4 ( 25.62%) 0.5061* O 3 s( 22.17%)p 3.51( 77.73%)d 0.00( 0.10%) 0.0000 0.4700 -0.0282 -0.0019 -0.8670 -0.0096 0.1585 0.0208 0.0000 0.0000 0.0042 0.0000 0.0000 0.0248 -0.0200 ( 74.38%) -0.8625* H 4 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0024 0.0420 -0.0062 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 90.0 351.8 90.0 348.4 3.3 -- -- -- 2. BD ( 1) O 1 - O 3 90.0 90.0 90.0 91.0 1.0 90.0 271.0 1.0 3. BD ( 1) O 3 - H 4 90.0 171.8 90.0 168.4 3.3 -- -- -- 6. LP ( 1) O 1 -- -- 90.0 209.4 -- -- -- -- 7. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 1) O 3 -- -- 90.0 29.4 -- -- -- -- 9. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - H 2 / 24. RY*( 1) O 3 1.29 2.29 0.049 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 1.49 1.19 0.038 2. BD ( 1) O 1 - O 3 / 20. RY*( 1) H 2 0.96 1.32 0.032 2. BD ( 1) O 1 - O 3 / 34. RY*( 1) H 4 0.96 1.32 0.032 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.29 2.29 0.049 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 1.49 1.19 0.038 7. LP ( 2) O 1 / 21. RY*( 2) H 2 2.00 2.58 0.064 7. LP ( 2) O 1 / 25. RY*( 2) O 3 1.13 1.84 0.041 9. LP ( 2) O 3 / 11. RY*( 2) O 1 1.13 1.84 0.041 9. LP ( 2) O 3 / 35. RY*( 2) H 4 2.00 2.58 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99528 -0.73212 40(v),24(v) 2. BD ( 1) O 1 - O 3 1.99612 -0.69887 20(v),34(v) 3. BD ( 1) O 3 - H 4 1.99528 -0.73212 38(v),10(v) 4. CR ( 1) O 1 1.99991 -19.06886 5. CR ( 1) O 3 1.99991 -19.06886 6. LP ( 1) O 1 1.99888 -0.72708 7. LP ( 2) O 1 1.99787 -0.31582 21(v),25(v) 8. LP ( 1) O 3 1.99888 -0.72708 9. LP ( 2) O 3 1.99787 -0.31582 35(v),11(v) 10. RY*( 1) O 1 0.00145 1.55901 11. RY*( 2) O 1 0.00092 1.52824 12. RY*( 3) O 1 0.00016 1.60814 13. RY*( 4) O 1 0.00001 1.16566 14. RY*( 5) O 1 0.00000 1.31551 15. RY*( 6) O 1 0.00000 3.52978 16. RY*( 7) O 1 0.00000 1.92547 17. RY*( 8) O 1 0.00000 1.86976 18. RY*( 9) O 1 0.00000 1.88250 19. RY*( 10) O 1 0.00000 2.20363 20. RY*( 1) H 2 0.00207 0.62580 21. RY*( 2) H 2 0.00121 2.26495 22. RY*( 3) H 2 0.00044 2.45525 23. RY*( 4) H 2 0.00002 2.82615 24. RY*( 1) O 3 0.00145 1.55901 25. RY*( 2) O 3 0.00092 1.52824 26. RY*( 3) O 3 0.00016 1.60814 27. RY*( 4) O 3 0.00001 1.16566 28. RY*( 5) O 3 0.00000 1.31551 29. RY*( 6) O 3 0.00000 3.52978 30. RY*( 7) O 3 0.00000 1.92547 31. RY*( 8) O 3 0.00000 1.86976 32. RY*( 9) O 3 0.00000 1.88250 33. RY*( 10) O 3 0.00000 2.20363 34. RY*( 1) H 4 0.00207 0.62580 35. RY*( 2) H 4 0.00121 2.26495 36. RY*( 3) H 4 0.00044 2.45525 37. RY*( 4) H 4 0.00002 2.82615 38. BD*( 1) O 1 - H 2 0.00288 0.45592 39. BD*( 1) O 1 - O 3 0.00165 0.06997 40. BD*( 1) O 3 - H 4 0.00288 0.45592 ------------------------------- Total Lewis 17.98001 ( 99.8890%) Valence non-Lewis 0.00741 ( 0.0412%) Rydberg non-Lewis 0.01257 ( 0.0698%) ------------------------------- Total unit 1 18.00000 (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 --- -255.7533 -6.5671 -3.6761 0.0006 0.0010 0.0019 Low frequencies --- 21.9045 959.2373 1243.4666 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0989728 2.4642577 121.8343769 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 2 3 AU AG BU Frequencies -- -255.7533 959.2373 1243.4666 Red. masses -- 1.0671 15.2446 1.0671 Frc consts -- 0.0411 8.2645 0.9721 IR Inten -- 296.1279 0.0000 140.0060 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.04 0.00 0.69 0.00 -0.01 -0.04 0.00 2 1 0.00 0.00 -0.71 -0.11 0.11 0.00 0.10 0.70 0.00 3 8 0.00 0.00 0.04 0.00 -0.69 0.00 -0.01 -0.04 0.00 4 1 0.00 0.00 -0.71 0.11 -0.11 0.00 0.10 0.70 0.00 4 5 6 AG AG BU Frequencies -- 1540.1766 3792.2672 3801.5146 Red. masses -- 1.1194 1.0695 1.0671 Frc consts -- 1.5645 9.0624 9.0858 IR Inten -- 0.0000 0.0000 67.9197 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.01 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 2 1 -0.03 -0.70 0.00 0.70 -0.09 0.00 -0.70 0.10 0.00 3 8 -0.06 -0.01 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 4 1 0.03 0.70 0.00 -0.70 0.09 0.00 -0.70 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.02979 67.48700 73.51679 X -0.09850 0.99514 0.00000 Y 0.99514 0.09850 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.36431 1.28341 1.17815 Rotational constants (GHZ): 299.30400 26.74206 24.54869 1 imaginary frequencies ignored. Zero-point vibrational energy 67808.3 (Joules/Mol) 16.20657 (Kcal/Mol) Vibrational temperatures: 1380.13 1789.07 2215.97 5456.22 5469.52 (Kelvin) Zero-point correction= 0.025827 (Hartree/Particle) Thermal correction to Energy= 0.028721 Thermal correction to Enthalpy= 0.029665 Thermal correction to Gibbs Free Energy= 0.004329 Sum of electronic and zero-point Energies= -151.516285 Sum of electronic and thermal Energies= -151.513391 Sum of electronic and thermal Enthalpies= -151.512447 Sum of electronic and thermal Free Energies= -151.537782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.023 6.629 53.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.666 Vibrational 16.245 0.667 0.155 Q Log10(Q) Ln(Q) Total Bot 0.102014D-01 -1.991340 -4.585231 Total V=0 0.772940D+10 9.888146 22.768296 Vib (Bot) 0.133693D-11 -11.873890 -27.340642 Vib (V=0) 0.101297D+01 0.005596 0.012885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779433D+07 6.891779 15.868907 Rotational 0.978974D+03 2.990771 6.886505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000046549 0.000025274 0.000000000 2 1 0.000000851 -0.000023519 0.000000000 3 8 0.000046549 -0.000025274 0.000000000 4 1 -0.000000851 0.000023519 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046549 RMS 0.000023662 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045287 RMS 0.000023151 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 R2 R3 A1 A2 R1 0.51698 R2 -0.00637 0.31277 R3 -0.00152 -0.00637 0.51698 A1 0.00290 0.06697 0.00195 0.22769 A2 0.00195 0.06697 0.00290 0.04153 0.22769 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 -0.00388 ITU= 0 Eigenvalues --- -0.00388 0.18616 0.19353 0.38805 0.51586 Eigenvalues --- 0.51851 Eigenvalue 1 is -3.88D-03 should be greater than 0.000000 Eigenvector: D1 R1 A2 A1 R3 1 1.00000 0.00000 0.00000 0.00000 0.00000 R2 1 0.00000 Angle between quadratic step and forces= 19.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83205 -0.00002 0.00000 -0.00004 -0.00004 1.83200 R2 2.77113 0.00005 0.00000 0.00015 0.00015 2.77128 R3 1.83205 -0.00002 0.00000 -0.00004 -0.00004 1.83200 A1 1.71475 0.00001 0.00000 -0.00001 -0.00001 1.71474 A2 1.71475 0.00001 0.00000 -0.00001 -0.00001 1.71474 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.246768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4664 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,3) 98.2481 -DE/DX = 0.0 ! ! A2 A(1,3,4) 98.2481 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|H2O2|GE715|18-Fe b-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|O,-1.4090415701,1.1967513265,0.|H ,-1.6139971646,2.1443159536,0.|O,0.0538823713,1.2979407735,0.|H,0.2588 379657,0.3503761464,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-151.54 21115|RMSD=3.033e-010|RMSF=2.366e-005|ZeroPoint=0.0258268|Thermal=0.02 87207|Dipole=0.,0.,0.|DipoleDeriv=-0.2746372,0.0146219,0.,0.0381718,-0 .1549486,0.,0.,0.,-0.3794662,0.2746372,-0.0146219,0.,-0.0381718,0.1549 486,0.,0.,0.,0.3794662,-0.2746372,0.0146219,0.,0.0381718,-0.1549486,0. ,0.,0.,-0.3794662,0.2746372,-0.0146219,0.,-0.0381718,0.1549486,0.,0.,0 .,0.3794662|Polar=14.3313079,-2.2387505,10.753248,0.,0.,4.7561613|PG=C 02H [SGH(H2O2)]|NImag=1||0.33103658,-0.09029126,0.57788176,0.,0.,-0.00 117575,-0.05067281,0.04454174,0.,0.08857687,0.10882260,-0.50476960,0., -0.09424524,0.49625826,0.,0.,0.00116344,0.,0.,-0.00116494,-0.25465114, -0.00585612,0.,-0.02571264,-0.01267521,0.,0.33103658,-0.00585612,-0.08 028587,0.,0.05160564,0.00717371,0.,-0.09029126,0.57788176,0.,0.,-0.001 17108,0.,0.,0.00118340,0.,0.,-0.00117575,-0.02571264,0.05160564,0.,-0. 01219142,-0.00190214,0.,-0.05067281,0.04454174,0.,0.08857687,-0.012675 21,0.00717371,0.,-0.00190214,0.00133763,0.,0.10882260,-0.50476960,0.,- 0.09424524,0.49625826,0.,0.,0.00118340,0.,0.,-0.00118189,0.,0.,0.00116 344,0.,0.,-0.00116494||0.00004655,-0.00002527,0.,-0.00000085,0.0000235 2,0.,-0.00004655,0.00002527,0.,0.00000085,-0.00002352,0.|||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:47:30 2016.