Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12836. 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 21-Mar-2019 ****************************************** %chk=H:\1styearlab\thl3318_h2o2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- h2o2 optimization ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.73023 -0.17109 -0.00011 H -1.32427 0.75472 0.00089 O 0.73023 0.17109 -0.00011 H 1.32427 -0.75472 0.00089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(3,4) 1.1 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) 179.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.730226 -0.171086 -0.000112 2 1 0 -1.324265 0.754720 0.000894 3 8 0 0.730226 0.171086 -0.000112 4 1 0 1.324265 -0.754720 0.000894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.100000 0.000000 3 O 1.500000 2.135782 0.000000 4 H 2.135782 3.048462 1.100000 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.750000 -0.000112 2 1 0 1.036905 1.117188 0.000894 3 8 0 0.000000 -0.750000 -0.000112 4 1 0 -1.036905 -1.117188 0.000894 --------------------------------------------------------------------- Rotational constants (GHZ): 269.5917201 24.2940375 22.2857770 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 34.4132184680 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= 9.25D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 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 (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.507150772 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20531 -19.20524 -1.05891 -0.86415 -0.49744 Alpha occ. eigenvalues -- -0.46238 -0.37221 -0.33075 -0.24247 Alpha virt. eigenvalues -- -0.02060 0.04134 0.08202 0.67678 0.69013 Alpha virt. eigenvalues -- 0.81160 0.85128 0.90788 0.95851 0.96073 Alpha virt. eigenvalues -- 1.00309 1.19928 1.25190 1.47360 1.53876 Alpha virt. eigenvalues -- 1.60489 1.68245 1.84607 1.88532 2.08731 Alpha virt. eigenvalues -- 2.11651 2.30916 2.41416 2.44815 2.52624 Alpha virt. eigenvalues -- 2.74954 2.95941 3.13835 3.35138 3.47870 Alpha virt. eigenvalues -- 3.74381 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20531 -19.20524 -1.05891 -0.86415 -0.49744 1 1 O 1S 0.70216 0.70213 -0.15180 -0.15539 -0.00517 2 2S 0.01856 0.01839 0.34594 0.35569 0.01213 3 2PX 0.00061 0.00057 0.04260 0.08688 0.18563 4 2PY -0.00062 -0.00028 -0.08509 0.06929 0.36773 5 2PZ 0.00000 0.00000 0.00005 0.00008 0.00032 6 3S 0.00582 0.00711 0.29294 0.38680 0.01623 7 3PX -0.00014 -0.00005 0.01771 0.03880 0.09949 8 3PY 0.00020 -0.00007 -0.03140 0.01890 0.19977 9 3PZ 0.00000 0.00000 0.00003 0.00004 0.00017 10 4XX -0.00530 -0.00545 0.00042 0.00601 0.01771 11 4YY -0.00501 -0.00575 0.02119 -0.00740 -0.02503 12 4ZZ -0.00523 -0.00534 -0.00831 -0.00684 0.00238 13 4XY -0.00002 -0.00003 0.00038 0.00324 0.01363 14 4XZ 0.00000 0.00000 0.00001 0.00001 0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 H 1S 0.00037 0.00024 0.06994 0.11498 0.17218 17 2S -0.00077 -0.00053 0.00779 0.02456 0.11922 18 3PX -0.00007 -0.00013 -0.01164 -0.01587 -0.01323 19 3PY 0.00002 -0.00007 -0.00552 -0.00363 0.00247 20 3PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 21 3 O 1S 0.70216 -0.70213 -0.15180 0.15539 -0.00517 22 2S 0.01856 -0.01839 0.34594 -0.35569 0.01213 23 2PX -0.00061 0.00057 -0.04260 0.08688 -0.18563 24 2PY 0.00062 -0.00028 0.08509 0.06929 -0.36773 25 2PZ 0.00000 0.00000 0.00005 -0.00008 0.00032 26 3S 0.00582 -0.00711 0.29294 -0.38680 0.01623 27 3PX 0.00014 -0.00005 -0.01771 0.03880 -0.09949 28 3PY -0.00020 -0.00007 0.03140 0.01890 -0.19977 29 3PZ 0.00000 0.00000 0.00003 -0.00004 0.00017 30 4XX -0.00530 0.00545 0.00042 -0.00601 0.01771 31 4YY -0.00501 0.00575 0.02119 0.00740 -0.02503 32 4ZZ -0.00523 0.00534 -0.00831 0.00684 0.00238 33 4XY -0.00002 0.00003 0.00038 -0.00324 0.01363 34 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 4 H 1S 0.00037 -0.00024 0.06994 -0.11498 0.17218 37 2S -0.00077 0.00053 0.00779 -0.02456 0.11922 38 3PX 0.00007 -0.00013 0.01164 -0.01587 0.01323 39 3PY -0.00002 -0.00007 0.00552 -0.00363 -0.00247 40 3PZ 0.00000 0.00000 -0.00001 0.00002 -0.00001 6 7 8 9 10 O O O O V Eigenvalues -- -0.46238 -0.37221 -0.33075 -0.24247 -0.02060 1 1 O 1S 0.05988 0.00011 0.05031 0.00004 -0.07611 2 2S -0.13105 -0.00022 -0.09462 -0.00010 0.16233 3 2PX 0.37102 0.00027 0.35289 -0.00028 0.15975 4 2PY -0.01511 -0.00068 -0.25919 0.00002 -0.37889 5 2PZ 0.00013 0.44842 -0.00069 0.50218 0.00025 6 3S -0.23401 -0.00053 -0.25937 -0.00022 0.57577 7 3PX 0.21801 0.00015 0.22436 -0.00025 0.22014 8 3PY -0.02708 -0.00044 -0.17385 0.00000 -0.37650 9 3PZ 0.00006 0.30910 -0.00051 0.37044 0.00028 10 4XX 0.01886 0.00001 0.02322 -0.00001 -0.00302 11 4YY 0.00332 0.00003 0.01501 0.00000 -0.03004 12 4ZZ 0.00025 0.00003 0.00188 0.00003 -0.01146 13 4XY -0.01433 -0.00002 -0.00205 0.00002 -0.01860 14 4XZ 0.00002 0.01299 -0.00001 0.01506 0.00001 15 4YZ 0.00000 -0.01579 0.00002 0.00605 -0.00001 16 2 H 1S 0.15438 0.00020 0.14134 0.00016 -0.12253 17 2S 0.12787 0.00017 0.12494 0.00019 -0.50958 18 3PX -0.00746 -0.00001 -0.00185 -0.00002 0.00065 19 3PY -0.00696 -0.00002 -0.00882 0.00000 -0.01514 20 3PZ -0.00001 0.01230 -0.00003 0.01494 0.00000 21 3 O 1S -0.05988 0.00011 0.05031 -0.00004 0.07611 22 2S 0.13105 -0.00022 -0.09462 0.00010 -0.16233 23 2PX 0.37102 -0.00027 -0.35289 -0.00028 0.15975 24 2PY -0.01511 0.00068 0.25919 0.00002 -0.37889 25 2PZ -0.00013 0.44842 -0.00069 -0.50218 -0.00025 26 3S 0.23401 -0.00053 -0.25937 0.00022 -0.57577 27 3PX 0.21801 -0.00015 -0.22436 -0.00025 0.22014 28 3PY -0.02708 0.00044 0.17385 0.00000 -0.37650 29 3PZ -0.00006 0.30910 -0.00051 -0.37044 -0.00028 30 4XX -0.01886 0.00001 0.02322 0.00001 0.00302 31 4YY -0.00332 0.00003 0.01501 0.00000 0.03004 32 4ZZ -0.00025 0.00003 0.00188 -0.00003 0.01146 33 4XY 0.01433 -0.00002 -0.00205 -0.00002 0.01860 34 4XZ 0.00002 -0.01299 0.00001 0.01506 0.00001 35 4YZ 0.00000 0.01579 -0.00002 0.00605 -0.00001 36 4 H 1S -0.15438 0.00020 0.14134 -0.00016 0.12253 37 2S -0.12787 0.00017 0.12494 -0.00019 0.50958 38 3PX -0.00746 0.00001 0.00185 -0.00002 0.00065 39 3PY -0.00696 0.00002 0.00882 0.00000 -0.01514 40 3PZ 0.00001 0.01230 -0.00003 -0.01494 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.04134 0.08202 0.67678 0.69013 0.81160 1 1 O 1S 0.05189 0.00001 -0.00809 -0.00843 0.01019 2 2S -0.08960 0.04887 0.23873 -0.10463 -0.32253 3 2PX -0.26988 -0.20163 0.13266 0.43435 0.38206 4 2PY -0.08682 -0.38034 -0.03961 0.04443 -0.46002 5 2PZ -0.00022 -0.00024 0.00043 0.00015 -0.00005 6 3S -0.52352 -0.18088 -0.64094 0.00943 0.22492 7 3PX -0.37978 -0.27908 -0.08793 -0.39015 -0.33542 8 3PY -0.11601 -0.44607 0.20640 -0.00738 0.84962 9 3PZ -0.00031 -0.00031 -0.00031 -0.00014 0.00006 10 4XX 0.01365 0.01980 -0.05624 -0.17081 -0.09389 11 4YY 0.01584 0.00270 0.05336 -0.05479 -0.18640 12 4ZZ 0.01965 0.02089 0.11693 0.00840 -0.09101 13 4XY -0.00212 0.00127 -0.11194 -0.05068 0.01377 14 4XZ -0.00001 0.00000 -0.00019 -0.00020 -0.00001 15 4YZ 0.00001 -0.00001 -0.00004 -0.00011 0.00001 16 2 H 1S 0.12530 0.12485 -0.77389 -0.62510 0.06622 17 2S 0.88396 0.75778 0.85083 0.71680 -0.12520 18 3PX 0.01075 0.01295 -0.05991 -0.09743 -0.02900 19 3PY 0.00017 -0.00363 -0.03132 -0.04916 0.02235 20 3PZ 0.00001 0.00001 -0.00005 -0.00010 -0.00002 21 3 O 1S 0.05189 -0.00001 0.00809 -0.00843 -0.01019 22 2S -0.08960 -0.04887 -0.23873 -0.10463 0.32253 23 2PX 0.26988 -0.20163 0.13266 -0.43435 0.38206 24 2PY 0.08682 -0.38034 -0.03961 -0.04443 -0.46002 25 2PZ -0.00022 0.00024 -0.00043 0.00015 0.00005 26 3S -0.52352 0.18088 0.64094 0.00943 -0.22492 27 3PX 0.37978 -0.27908 -0.08793 0.39015 -0.33542 28 3PY 0.11601 -0.44607 0.20640 0.00738 0.84962 29 3PZ -0.00031 0.00031 0.00031 -0.00014 -0.00006 30 4XX 0.01365 -0.01980 0.05624 -0.17081 0.09389 31 4YY 0.01584 -0.00270 -0.05336 -0.05479 0.18640 32 4ZZ 0.01965 -0.02089 -0.11693 0.00840 0.09101 33 4XY -0.00212 -0.00127 0.11194 -0.05068 -0.01377 34 4XZ 0.00001 0.00000 -0.00019 0.00020 -0.00001 35 4YZ -0.00001 -0.00001 -0.00004 0.00011 0.00001 36 4 H 1S 0.12530 -0.12485 0.77389 -0.62510 -0.06622 37 2S 0.88396 -0.75778 -0.85083 0.71680 0.12520 38 3PX -0.01075 0.01295 -0.05991 0.09743 -0.02900 39 3PY -0.00017 -0.00363 -0.03132 0.04916 0.02235 40 3PZ 0.00001 -0.00001 0.00005 -0.00010 0.00002 16 17 18 19 20 V V V V V Eigenvalues -- 0.85128 0.90788 0.95851 0.96073 1.00309 1 1 O 1S -0.00002 -0.02212 -0.00001 0.00450 0.00172 2 2S -0.00102 -0.92102 0.00063 -0.12982 -0.14240 3 2PX -0.00013 0.12105 0.00127 0.00563 -0.52864 4 2PY -0.00021 -0.01301 0.00076 -0.60861 -0.35132 5 2PZ 0.68162 -0.00071 -0.64830 -0.00021 -0.00144 6 3S 0.00181 1.72724 -0.00084 0.43426 0.09951 7 3PX 0.00012 -0.14518 -0.00167 0.12590 0.80967 8 3PY 0.00024 0.07405 -0.00190 0.70792 1.02300 9 3PZ -0.63135 0.00077 0.89622 0.00032 0.00236 10 4XX -0.00027 -0.20527 0.00002 -0.11442 -0.00913 11 4YY -0.00040 -0.40984 0.00030 0.16643 -0.08341 12 4ZZ -0.00034 -0.27328 0.00022 -0.08723 -0.02228 13 4XY 0.00001 -0.01004 -0.00002 0.02815 -0.05023 14 4XZ -0.00674 0.00010 0.02421 0.00000 0.00002 15 4YZ -0.00365 0.00003 0.04989 0.00004 0.00014 16 2 H 1S 0.00029 0.32241 -0.00028 -0.04839 -0.07146 17 2S -0.00048 -0.71752 0.00154 -0.19368 -0.70113 18 3PX -0.00002 0.01215 -0.00022 0.01519 0.10007 19 3PY 0.00000 -0.04808 0.00002 0.10301 0.00720 20 3PZ -0.02242 0.00007 0.05505 0.00004 0.00020 21 3 O 1S -0.00002 -0.02212 0.00001 0.00450 -0.00172 22 2S -0.00102 -0.92102 -0.00063 -0.12982 0.14240 23 2PX 0.00013 -0.12105 0.00127 -0.00563 -0.52864 24 2PY 0.00021 0.01301 0.00076 0.60861 -0.35132 25 2PZ 0.68162 -0.00071 0.64830 -0.00021 0.00144 26 3S 0.00181 1.72724 0.00084 0.43426 -0.09951 27 3PX -0.00012 0.14518 -0.00167 -0.12590 0.80967 28 3PY -0.00024 -0.07405 -0.00190 -0.70792 1.02300 29 3PZ -0.63135 0.00077 -0.89622 0.00032 -0.00236 30 4XX -0.00027 -0.20527 -0.00002 -0.11442 0.00913 31 4YY -0.00040 -0.40984 -0.00030 0.16643 0.08341 32 4ZZ -0.00034 -0.27328 -0.00022 -0.08723 0.02228 33 4XY 0.00001 -0.01004 0.00002 0.02815 0.05023 34 4XZ 0.00674 -0.00010 0.02421 0.00000 0.00002 35 4YZ 0.00365 -0.00003 0.04989 -0.00004 0.00014 36 4 H 1S 0.00029 0.32241 0.00028 -0.04839 0.07146 37 2S -0.00048 -0.71752 -0.00154 -0.19368 0.70113 38 3PX 0.00002 -0.01215 -0.00022 -0.01519 0.10007 39 3PY 0.00000 0.04808 0.00002 -0.10301 0.00720 40 3PZ -0.02242 0.00007 -0.05505 0.00004 -0.00020 21 22 23 24 25 V V V V V Eigenvalues -- 1.19928 1.25190 1.47360 1.53876 1.60489 1 1 O 1S -0.03024 -0.06075 0.00000 0.00011 -0.03883 2 2S -0.51168 -0.99575 -0.00013 0.00147 -0.53909 3 2PX -0.44952 -0.02243 -0.00002 0.00020 -0.10489 4 2PY 0.09397 0.19502 0.00018 -0.00021 0.05580 5 2PZ -0.00022 -0.00009 0.01317 0.05716 0.00006 6 3S 1.09035 2.67306 0.00011 -0.00427 1.51697 7 3PX 1.12823 0.08068 0.00017 -0.00073 0.33327 8 3PY 0.05548 -1.05361 -0.00025 0.00181 -0.57830 9 3PZ 0.00051 0.00025 0.02096 -0.19581 -0.00025 10 4XX -0.31726 -0.27838 -0.00078 0.00045 -0.41088 11 4YY -0.18216 -0.34101 -0.00004 0.00049 -0.17566 12 4ZZ 0.04261 -0.22832 0.00071 0.00028 0.16034 13 4XY 0.04767 -0.24540 0.00011 -0.00123 0.45659 14 4XZ -0.00029 -0.00005 0.18917 0.55725 0.00103 15 4YZ -0.00030 -0.00004 0.54741 0.00661 0.00010 16 2 H 1S -0.47583 -0.13055 -0.00011 0.00063 -0.25456 17 2S -0.31264 -0.14377 0.00005 0.00024 -0.12595 18 3PX 0.04495 0.05652 -0.00034 -0.00012 -0.07696 19 3PY 0.06102 -0.13409 0.00030 -0.00046 0.14825 20 3PZ -0.00003 0.00011 0.23373 0.29969 0.00088 21 3 O 1S -0.03024 0.06075 0.00000 -0.00011 0.03883 22 2S -0.51168 0.99575 -0.00013 -0.00147 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0.00000 0.00000 0.00000 0.00000 0.00057 16 2 H 1S -0.00032 -0.00015 0.00009 0.00000 0.00000 17 2S -0.00050 0.00023 -0.00003 0.00000 0.00000 18 3PX -0.00005 -0.00004 0.00006 0.00000 0.00000 19 3PY -0.00003 0.00000 0.00004 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00020 -0.00002 21 3 O 1S -0.00008 0.00000 0.00000 0.00000 0.00000 22 2S 0.00265 -0.00002 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00082 0.00000 0.00000 24 2PY 0.00608 -0.00008 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00121 26 3S 0.00321 -0.00005 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00139 0.00000 0.00000 28 3PY 0.00695 -0.00033 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00253 30 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00103 -0.00005 0.00000 0.00000 0.00000 32 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 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 0.00009 36 4 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 37 2S -0.00028 0.00008 0.00028 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.18314 17 2S 0.08070 0.09368 18 3PX 0.00000 0.00000 0.00124 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00075 21 3 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 22 2S -0.00002 0.00004 0.00000 0.00000 0.00000 23 2PX -0.00005 -0.00087 0.00000 0.00000 0.00000 24 2PY -0.00008 -0.00102 0.00000 0.00001 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00148 -0.00285 -0.00004 -0.00003 0.00000 27 3PX -0.00119 -0.00314 0.00001 -0.00002 0.00000 28 3PY -0.00172 -0.00244 -0.00018 0.00030 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 30 4XX 0.00003 0.00041 0.00000 0.00000 0.00000 31 4YY -0.00001 -0.00028 0.00000 0.00001 0.00000 32 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 33 4XY 0.00009 0.00028 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 0.00000 0.00028 0.00000 0.00000 0.00000 37 2S 0.00028 0.00178 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 2.07870 22 2S -0.04418 0.54630 23 2PX 0.00000 0.00000 0.61203 24 2PY 0.00000 0.00000 0.00000 0.42935 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.90654 26 3S -0.04103 0.44989 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.18321 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12329 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.32563 30 4XX -0.00043 -0.00259 0.00000 0.00000 0.00000 31 4YY -0.00057 0.00256 0.00000 0.00000 0.00000 32 4ZZ -0.00034 -0.00622 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 -0.00047 0.01093 0.05933 0.00364 0.00000 37 2S 0.00087 -0.01036 0.03207 0.00103 0.00000 38 3PX -0.00016 0.00376 0.00403 0.00106 0.00000 39 3PY -0.00001 0.00022 0.00139 0.00026 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00209 26 27 28 29 30 26 3S 0.71563 27 3PX 0.00000 0.21917 28 3PY 0.00000 0.00000 0.14442 29 3PZ 0.00000 0.00000 0.00000 0.46554 30 4XX -0.01086 0.00000 0.00000 0.00000 0.00260 31 4YY -0.00252 0.00000 0.00000 0.00000 -0.00001 32 4ZZ -0.00791 0.00000 0.00000 0.00000 0.00007 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 -0.00350 0.09070 0.00205 0.00000 0.00819 37 2S -0.05984 0.06454 -0.00038 0.00000 0.00637 38 3PX 0.00340 0.00123 0.00054 0.00000 0.00036 39 3PY -0.00015 0.00091 0.00081 0.00000 0.00015 40 3PZ 0.00000 0.00000 0.00000 0.00413 0.00000 31 32 33 34 35 31 4YY 0.00285 32 4ZZ -0.00007 0.00036 33 4XY 0.00000 0.00000 0.00081 34 4XZ 0.00000 0.00000 0.00000 0.00079 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 36 4 H 1S -0.00032 -0.00015 0.00009 0.00000 0.00000 37 2S -0.00050 0.00023 -0.00003 0.00000 0.00000 38 3PX -0.00005 -0.00004 0.00006 0.00000 0.00000 39 3PY -0.00003 0.00000 0.00004 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00020 -0.00002 36 37 38 39 40 36 4 H 1S 0.18314 37 2S 0.08070 0.09368 38 3PX 0.00000 0.00000 0.00124 39 3PY 0.00000 0.00000 0.00000 0.00035 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00075 Gross orbital populations: 1 1 1 O 1S 1.99297 2 2S 0.94403 3 2PX 0.88919 4 2PY 0.64192 5 2PZ 1.22620 6 3S 0.96512 7 3PX 0.54656 8 3PY 0.35671 9 3PZ 0.76132 10 4XX 0.00335 11 4YY 0.02084 12 4ZZ -0.01450 13 4XY 0.00355 14 4XZ 0.00100 15 4YZ 0.00438 16 2 H 1S 0.43017 17 2S 0.20066 18 3PX 0.01520 19 3PY 0.00423 20 3PZ 0.00710 21 3 O 1S 1.99297 22 2S 0.94403 23 2PX 0.88919 24 2PY 0.64192 25 2PZ 1.22620 26 3S 0.96512 27 3PX 0.54656 28 3PY 0.35671 29 3PZ 0.76132 30 4XX 0.00335 31 4YY 0.02084 32 4ZZ -0.01450 33 4XY 0.00355 34 4XZ 0.00100 35 4YZ 0.00438 36 4 H 1S 0.43017 37 2S 0.20066 38 3PX 0.01520 39 3PY 0.00423 40 3PZ 0.00710 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.061502 0.228660 0.066693 -0.014208 2 H 0.228660 0.440556 -0.014208 0.002345 3 O 0.066693 -0.014208 8.061502 0.228660 4 H -0.014208 0.002345 0.228660 0.440556 Mulliken charges: 1 1 O -0.342646 2 H 0.342646 3 O -0.342646 4 H 0.342646 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): = 71.2841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0035 Tot= 0.0035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8587 YY= -9.6906 ZZ= -12.7830 XY= 4.5109 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2521 YY= 0.4202 ZZ= -2.6723 XY= 4.5109 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0039 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0047 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8202 YYYY= -45.2279 ZZZZ= -9.1178 XXXY= 1.6132 XXXZ= 0.0000 YYYX= 2.6743 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0425 XXZZ= -4.0307 YYZZ= -10.9825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1700 N-N= 3.441321846795D+01 E-N=-4.269424052838D+02 KE= 1.498783818980D+02 Symmetry A KE= 7.653758075426D+01 Symmetry B KE= 7.334080114377D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.205308 29.038471 2 O -19.205241 29.037832 3 O -1.058907 2.602987 4 O -0.864152 2.908685 5 O -0.497442 2.010770 6 O -0.462383 2.026779 7 O -0.372208 2.183598 8 O -0.330753 2.432963 9 O -0.242465 2.697105 10 V -0.020602 2.624628 11 V 0.041337 1.430032 12 V 0.082020 2.185745 13 V 0.676778 1.988890 14 V 0.690128 2.687506 15 V 0.811600 3.156890 16 V 0.851276 3.594314 17 V 0.907876 2.053669 18 V 0.958506 3.352165 19 V 0.960726 3.145852 20 V 1.003086 3.298998 21 V 1.199282 2.704571 22 V 1.251895 2.313035 23 V 1.473601 2.468353 24 V 1.538762 2.493016 25 V 1.604887 2.605254 26 V 1.682448 2.641672 27 V 1.846071 3.244965 28 V 1.885316 3.347474 29 V 2.087312 3.517041 30 V 2.116512 3.362520 31 V 2.309160 3.415140 32 V 2.414158 3.378258 33 V 2.448147 3.370987 34 V 2.526243 3.466637 35 V 2.749536 3.821278 36 V 2.959408 4.226926 37 V 3.138346 5.908563 38 V 3.351377 5.342035 39 V 3.478698 8.087348 40 V 3.743805 9.462090 Total kinetic energy from orbitals= 1.498783818980D+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: h2o2 optimization Storage needed: 5044 in NPA, 6551 in NBO ( 805306264 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99993 -19.09617 2 O 1 S Val( 2S) 1.82333 -0.91426 3 O 1 S Ryd( 3S) 0.00302 1.37496 4 O 1 S Ryd( 4S) 0.00001 3.47411 5 O 1 px Val( 2p) 1.59715 -0.30591 6 O 1 px Ryd( 3p) 0.00095 1.02177 7 O 1 py Val( 2p) 1.05933 -0.25681 8 O 1 py Ryd( 3p) 0.00181 0.99424 9 O 1 pz Val( 2p) 1.99698 -0.30464 10 O 1 pz Ryd( 3p) 0.00055 0.91104 11 O 1 dxy Ryd( 3d) 0.00080 2.12607 12 O 1 dxz Ryd( 3d) 0.00100 1.87533 13 O 1 dyz Ryd( 3d) 0.00061 1.93162 14 O 1 dx2y2 Ryd( 3d) 0.00182 2.45904 15 O 1 dz2 Ryd( 3d) 0.00135 2.10730 16 H 2 S Val( 1S) 0.50801 0.00104 17 H 2 S Ryd( 2S) 0.00120 0.65633 18 H 2 px Ryd( 2p) 0.00102 2.75978 19 H 2 py Ryd( 2p) 0.00026 2.27616 20 H 2 pz Ryd( 2p) 0.00087 2.17338 21 O 3 S Cor( 1S) 1.99993 -19.09617 22 O 3 S Val( 2S) 1.82333 -0.91426 23 O 3 S Ryd( 3S) 0.00302 1.37496 24 O 3 S Ryd( 4S) 0.00001 3.47411 25 O 3 px Val( 2p) 1.59715 -0.30591 26 O 3 px Ryd( 3p) 0.00095 1.02177 27 O 3 py Val( 2p) 1.05933 -0.25681 28 O 3 py Ryd( 3p) 0.00181 0.99424 29 O 3 pz Val( 2p) 1.99698 -0.30464 30 O 3 pz Ryd( 3p) 0.00055 0.91104 31 O 3 dxy Ryd( 3d) 0.00080 2.12607 32 O 3 dxz Ryd( 3d) 0.00100 1.87533 33 O 3 dyz Ryd( 3d) 0.00061 1.93162 34 O 3 dx2y2 Ryd( 3d) 0.00182 2.45904 35 O 3 dz2 Ryd( 3d) 0.00135 2.10730 36 H 4 S Val( 1S) 0.50801 0.00104 37 H 4 S Ryd( 2S) 0.00120 0.65633 38 H 4 px Ryd( 2p) 0.00102 2.75978 39 H 4 py Ryd( 2p) 0.00026 2.27616 40 H 4 pz Ryd( 2p) 0.00087 2.17338 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.48864 1.99993 6.47679 0.01192 8.48864 H 2 0.48864 0.00000 0.50801 0.00335 0.51136 O 3 -0.48864 1.99993 6.47679 0.01192 8.48864 H 4 0.48864 0.00000 0.50801 0.00335 0.51136 ======================================================================= * Total * 0.00000 3.99987 13.96960 0.03053 18.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9967% of 4) Valence 13.96960 ( 99.7828% of 14) Natural Minimal Basis 17.96947 ( 99.8304% of 18) Natural Rydberg Basis 0.03053 ( 0.1696% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.82)2p( 4.65)3d( 0.01) H 2 1S( 0.51) O 3 [core]2S( 1.82)2p( 4.65)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 17.97444 0.02556 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 13.97457 ( 99.818% of 14) ================== ============================ Total Lewis 17.97444 ( 99.858% of 18) ----------------------------------------------------- Valence non-Lewis 0.01570 ( 0.087% of 18) Rydberg non-Lewis 0.00986 ( 0.055% of 18) ================== ============================ Total non-Lewis 0.02556 ( 0.142% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99169) BD ( 1) O 1 - H 2 ( 74.66%) 0.8640* O 1 s( 16.93%)p 4.90( 82.97%)d 0.01( 0.09%) 0.0000 0.4108 -0.0235 -0.0015 0.8847 -0.0055 0.2160 0.0166 0.0009 0.0000 0.0028 0.0001 0.0000 0.0236 -0.0195 ( 25.34%) 0.5034* H 2 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0024 -0.0377 -0.0166 0.0000 2. (1.99701) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 10.57%)p 8.45( 89.26%)d 0.02( 0.17%) 0.0000 -0.3231 0.0359 -0.0024 -0.0795 0.0158 0.9406 0.0369 -0.0002 0.0000 0.0122 0.0000 0.0000 0.0288 0.0267 ( 50.00%) 0.7071* O 3 s( 10.57%)p 8.45( 89.26%)d 0.02( 0.17%) 0.0000 -0.3231 0.0359 -0.0024 0.0795 -0.0158 -0.9406 -0.0369 -0.0002 0.0000 0.0122 0.0000 0.0000 0.0288 0.0267 3. (1.99169) BD ( 1) O 3 - H 4 ( 74.66%) 0.8640* O 3 s( 16.93%)p 4.90( 82.97%)d 0.01( 0.09%) 0.0000 -0.4108 0.0235 0.0015 0.8847 -0.0055 0.2160 0.0166 -0.0009 0.0000 -0.0028 0.0001 0.0000 -0.0236 0.0195 ( 25.34%) 0.5034* H 4 s( 99.83%)p 0.00( 0.17%) -0.9991 -0.0024 -0.0377 -0.0166 0.0000 4. (1.99993) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99874) LP ( 1) O 1 s( 72.66%)p 0.38( 27.32%)d 0.00( 0.02%) 0.0000 0.8523 0.0156 0.0000 -0.4570 0.0060 0.2536 -0.0034 -0.0002 0.0000 0.0124 0.0000 0.0000 -0.0068 0.0004 7. (1.99835) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.9997 0.0112 0.0000 -0.0223 0.0078 0.0000 0.0000 8. (1.99874) LP ( 1) O 3 s( 72.66%)p 0.38( 27.32%)d 0.00( 0.02%) 0.0000 0.8523 0.0156 0.0000 0.4570 -0.0060 -0.2536 0.0034 -0.0002 0.0000 0.0124 0.0000 0.0000 -0.0068 0.0004 9. (1.99835) LP ( 2) O 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 -0.9997 0.0112 0.0000 0.0223 -0.0078 0.0000 0.0000 10. (0.00151) RY*( 1) O 1 s( 30.20%)p 1.52( 46.00%)d 0.79( 23.80%) 0.0000 0.0096 0.5474 0.0471 0.0222 0.6276 -0.0229 0.2552 0.0000 -0.0004 -0.4253 0.0000 -0.0001 -0.2386 -0.0134 11. (0.00079) RY*( 2) O 1 s( 0.00%)p 1.00( 37.50%)d 1.67( 62.50%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0004 0.0000 -0.0002 0.0030 0.6123 -0.0006 -0.1029 -0.7839 0.0004 0.0003 12. (0.00014) RY*( 3) O 1 s( 4.20%)p 7.56( 31.75%)d15.26( 64.06%) 0.0000 0.0035 0.2004 -0.0423 0.0094 0.5036 -0.0349 -0.2501 0.0000 -0.0004 0.5404 0.0000 -0.0004 0.5358 0.2479 13. (0.00001) RY*( 4) O 1 s( 0.14%)p99.99( 64.16%)d99.99( 35.71%) 14. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00( 62.11%)d 0.61( 37.89%) 15. (0.00000) RY*( 6) O 1 s( 0.13%)p99.99( 23.13%)d99.99( 76.74%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 17. (0.00000) RY*( 8) O 1 s( 64.86%)p 0.52( 33.67%)d 0.02( 1.46%) 18. (0.00000) RY*( 9) O 1 s( 99.62%)p 0.00( 0.09%)d 0.00( 0.29%) 19. (0.00000) RY*(10) O 1 s( 0.69%)p 2.36( 1.64%)d99.99( 97.66%) 20. (0.00123) RY*( 1) H 2 s( 96.40%)p 0.04( 3.60%) -0.0080 0.9818 -0.1786 0.0639 -0.0025 21. (0.00087) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0022 -0.0018 0.0006 1.0000 22. (0.00036) RY*( 3) H 2 s( 3.34%)p28.95( 96.66%) 0.0195 0.1817 0.7868 -0.5895 0.0014 23. (0.00001) RY*( 4) H 2 s( 0.43%)p99.99( 99.57%) 24. (0.00151) RY*( 1) O 3 s( 30.20%)p 1.52( 46.00%)d 0.79( 23.80%) 0.0000 0.0096 0.5474 0.0471 -0.0222 -0.6276 0.0229 -0.2552 0.0000 -0.0004 -0.4253 0.0000 0.0001 -0.2386 -0.0134 25. (0.00079) RY*( 2) O 3 s( 0.00%)p 1.00( 37.50%)d 1.67( 62.50%) 0.0000 0.0000 0.0006 0.0001 0.0000 0.0004 0.0000 0.0002 0.0030 0.6123 -0.0006 0.1029 0.7839 0.0004 0.0003 26. (0.00014) RY*( 3) O 3 s( 4.20%)p 7.56( 31.75%)d15.26( 64.06%) 0.0000 0.0035 0.2004 -0.0423 -0.0094 -0.5036 0.0349 0.2501 0.0000 -0.0004 0.5404 0.0000 0.0004 0.5358 0.2479 27. (0.00001) RY*( 4) O 3 s( 0.14%)p99.99( 64.16%)d99.99( 35.71%) 28. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00( 62.11%)d 0.61( 37.89%) 29. (0.00000) RY*( 6) O 3 s( 0.13%)p99.99( 23.13%)d99.99( 76.74%) 30. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 31. (0.00000) RY*( 8) O 3 s( 64.86%)p 0.52( 33.67%)d 0.02( 1.46%) 32. (0.00000) RY*( 9) O 3 s( 99.62%)p 0.00( 0.09%)d 0.00( 0.29%) 33. (0.00000) RY*(10) O 3 s( 0.69%)p 2.36( 1.64%)d99.99( 97.66%) 34. (0.00123) RY*( 1) H 4 s( 96.40%)p 0.04( 3.60%) -0.0080 0.9818 0.1786 -0.0639 -0.0025 35. (0.00087) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0022 0.0018 -0.0006 1.0000 36. (0.00036) RY*( 3) H 4 s( 3.34%)p28.95( 96.66%) 0.0195 0.1817 -0.7868 0.5895 0.0014 37. (0.00001) RY*( 4) H 4 s( 0.43%)p99.99( 99.57%) 38. (0.00553) BD*( 1) O 1 - H 2 ( 25.34%) 0.5034* O 1 s( 16.93%)p 4.90( 82.97%)d 0.01( 0.09%) 0.0000 -0.4108 0.0235 0.0015 -0.8847 0.0055 -0.2160 -0.0166 -0.0009 0.0000 -0.0028 -0.0001 0.0000 -0.0236 0.0195 ( 74.66%) -0.8640* H 2 s( 99.83%)p 0.00( 0.17%) -0.9991 -0.0024 0.0377 0.0166 0.0000 39. (0.00463) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 10.57%)p 8.45( 89.26%)d 0.02( 0.17%) 0.0000 -0.3231 0.0359 -0.0024 -0.0795 0.0158 0.9406 0.0369 -0.0002 0.0000 0.0122 0.0000 0.0000 0.0288 0.0267 ( 50.00%) -0.7071* O 3 s( 10.57%)p 8.45( 89.26%)d 0.02( 0.17%) 0.0000 -0.3231 0.0359 -0.0024 0.0795 -0.0158 -0.9406 -0.0369 -0.0002 0.0000 0.0122 0.0000 0.0000 0.0288 0.0267 40. (0.00553) BD*( 1) O 3 - H 4 ( 25.34%) 0.5034* O 3 s( 16.93%)p 4.90( 82.97%)d 0.01( 0.09%) 0.0000 0.4108 -0.0235 -0.0015 -0.8847 0.0055 -0.2160 -0.0166 0.0009 0.0000 0.0028 -0.0001 0.0000 0.0236 -0.0195 ( 74.66%) -0.8640* H 4 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0024 0.0377 0.0166 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 89.9 19.5 89.9 14.8 4.7 -- -- -- 2. BD ( 1) O 1 - O 3 90.0 270.0 90.0 273.7 3.7 90.0 93.7 3.7 3. BD ( 1) O 3 - H 4 89.9 199.5 89.9 194.8 4.7 -- -- -- 6. LP ( 1) O 1 -- -- 90.0 151.0 -- -- -- -- 7. LP ( 2) O 1 -- -- 179.9 359.3 -- -- -- -- 8. LP ( 1) O 3 -- -- 90.0 331.0 -- -- -- -- 9. LP ( 2) O 3 -- -- 179.9 179.3 -- -- -- -- 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 1.30 2.06 0.046 1. BD ( 1) O 1 - H 2 / 39. BD*( 1) O 1 - O 3 0.90 0.68 0.022 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 1.75 0.87 0.035 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.30 2.06 0.046 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 1.75 0.87 0.035 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 0.90 0.68 0.022 6. LP ( 1) O 1 / 20. RY*( 1) H 2 0.84 1.49 0.032 7. LP ( 2) O 1 / 21. RY*( 2) H 2 1.36 2.48 0.052 7. LP ( 2) O 1 / 25. RY*( 2) O 3 0.92 1.82 0.036 8. LP ( 1) O 3 / 34. RY*( 1) H 4 0.84 1.49 0.032 9. LP ( 2) O 3 / 11. RY*( 2) O 1 0.92 1.82 0.036 9. LP ( 2) O 3 / 35. RY*( 2) H 4 1.36 2.48 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99169 -0.63452 40(v),24(v),39(g) 2. BD ( 1) O 1 - O 3 1.99701 -0.66742 3. BD ( 1) O 3 - H 4 1.99169 -0.63452 38(v),10(v),39(g) 4. CR ( 1) O 1 1.99993 -19.09607 5. CR ( 1) O 3 1.99993 -19.09607 6. LP ( 1) O 1 1.99874 -0.74186 20(v) 7. LP ( 2) O 1 1.99835 -0.30554 21(v),25(v) 8. LP ( 1) O 3 1.99874 -0.74186 34(v) 9. LP ( 2) O 3 1.99835 -0.30554 35(v),11(v) 10. RY*( 1) O 1 0.00151 1.42526 11. RY*( 2) O 1 0.00079 1.51147 12. RY*( 3) O 1 0.00014 1.81869 13. RY*( 4) O 1 0.00001 1.42285 14. RY*( 5) O 1 0.00000 1.33749 15. RY*( 6) O 1 0.00000 1.87946 16. RY*( 7) O 1 0.00000 1.86994 17. RY*( 8) O 1 0.00000 1.33343 18. RY*( 9) O 1 0.00000 3.48377 19. RY*( 10) O 1 0.00000 2.18440 20. RY*( 1) H 2 0.00123 0.75033 21. RY*( 2) H 2 0.00087 2.17337 22. RY*( 3) H 2 0.00036 2.33476 23. RY*( 4) H 2 0.00001 2.59507 24. RY*( 1) O 3 0.00151 1.42526 25. RY*( 2) O 3 0.00079 1.51147 26. RY*( 3) O 3 0.00014 1.81869 27. RY*( 4) O 3 0.00001 1.42285 28. RY*( 5) O 3 0.00000 1.33749 29. RY*( 6) O 3 0.00000 1.87946 30. RY*( 7) O 3 0.00000 1.86994 31. RY*( 8) O 3 0.00000 1.33343 32. RY*( 9) O 3 0.00000 3.48377 33. RY*( 10) O 3 0.00000 2.18440 34. RY*( 1) H 4 0.00123 0.75033 35. RY*( 2) H 4 0.00087 2.17337 36. RY*( 3) H 4 0.00036 2.33476 37. RY*( 4) H 4 0.00001 2.59507 38. BD*( 1) O 1 - H 2 0.00553 0.23093 39. BD*( 1) O 1 - O 3 0.00463 0.04983 40. BD*( 1) O 3 - H 4 0.00553 0.23093 ------------------------------- Total Lewis 17.97444 ( 99.8580%) Valence non-Lewis 0.01570 ( 0.0872%) Rydberg non-Lewis 0.00986 ( 0.0548%) ------------------------------- 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 -0.026830695 0.027509785 0.000053218 2 1 0.064477151 -0.055383787 -0.000053218 3 8 0.026830695 -0.027509785 0.000053218 4 1 -0.064477151 0.055383787 -0.000053218 ------------------------------------------------------------------- Cartesian Forces: Max 0.064477151 RMS 0.038081813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081432844 RMS 0.056727426 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 0.33682 R2 0.00000 0.32377 R3 0.00000 0.00000 0.33682 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.32377 0.33682 Eigenvalues --- 0.33682 RFO step: Lambda=-5.92654350D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.18054743 RMS(Int)= 0.00706676 Iteration 2 RMS(Cart)= 0.00448025 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.56D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 -0.08143 0.00000 -0.13881 -0.13881 1.93989 R2 2.83459 -0.03030 0.00000 -0.05340 -0.05340 2.78119 R3 2.07870 -0.08143 0.00000 -0.13881 -0.13881 1.93989 A1 1.91114 -0.05063 0.00000 -0.15591 -0.15591 1.75523 A2 1.91114 -0.05063 0.00000 -0.15591 -0.15591 1.75523 D1 3.13965 -0.00003 0.00000 -0.00029 -0.00029 3.13937 Item Value Threshold Converged? Maximum Force 0.081433 0.000450 NO RMS Force 0.056727 0.000300 NO Maximum Displacement 0.277916 0.001800 NO RMS Displacement 0.180521 0.001200 NO Predicted change in Energy=-2.917254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.704207 -0.213538 -0.000170 2 1 0 -1.177198 0.697548 0.000952 3 8 0 0.704207 0.213538 -0.000170 4 1 0 1.177198 -0.697548 0.000952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.026547 0.000000 3 O 1.471742 1.942666 0.000000 4 H 1.942666 2.736690 1.026547 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.735871 -0.000125 2 1 0 1.009137 0.924127 0.000998 3 8 0 0.000000 -0.735871 -0.000125 4 1 0 -1.009137 -0.924127 0.000998 --------------------------------------------------------------------- Rotational constants (GHZ): 273.5939192 26.2540778 23.9553298 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.8113398133 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= 8.16D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000000 0.000000 0.013021 Ang= 1.49 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1225574. 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) = -151.536325419 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0094 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 -0.017581692 0.031669840 0.000042270 2 1 0.026430404 -0.037796599 -0.000042270 3 8 0.017581692 -0.031669840 0.000042270 4 1 -0.026430404 0.037796599 -0.000042270 ------------------------------------------------------------------- Cartesian Forces: Max 0.037796599 RMS 0.023941761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045723165 RMS 0.027388654 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.92D-02 DEPred=-2.92D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29071 R2 -0.00112 0.33389 R3 -0.04611 -0.00112 0.29071 A1 0.00582 0.01952 0.00582 0.19626 A2 0.00582 0.01952 0.00582 0.03626 0.19626 D1 0.00002 0.00001 0.00002 0.00002 0.00002 D1 D1 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.21996 0.25013 0.33682 Eigenvalues --- 0.34094 RFO step: Lambda=-5.84507420D-03 EMin= 2.30000067D-03 Quartic linear search produced a step of 0.53290. Iteration 1 RMS(Cart)= 0.08791535 RMS(Int)= 0.00154796 Iteration 2 RMS(Cart)= 0.00147961 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93989 -0.04572 -0.07397 -0.08345 -0.15742 1.78247 R2 2.78119 -0.00669 -0.02846 0.01603 -0.01243 2.76876 R3 1.93989 -0.04572 -0.07397 -0.08345 -0.15742 1.78247 A1 1.75523 -0.01172 -0.08308 0.07172 -0.01136 1.74387 A2 1.75523 -0.01172 -0.08308 0.07172 -0.01136 1.74387 D1 3.13937 -0.00001 -0.00015 0.00103 0.00088 3.14025 Item Value Threshold Converged? Maximum Force 0.045723 0.000450 NO RMS Force 0.027389 0.000300 NO Maximum Displacement 0.119872 0.001800 NO RMS Displacement 0.087250 0.001200 NO Predicted change in Energy=-8.584781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.705035 -0.199007 0.000078 2 1 0 -1.113765 0.651078 0.000704 3 8 0 0.705035 0.199007 0.000078 4 1 0 1.113765 -0.651078 0.000704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.943242 0.000000 3 O 1.465165 1.874140 0.000000 4 H 1.874140 2.580213 0.943242 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.732583 -0.000070 2 1 0 0.929150 0.895016 0.000556 3 8 0 0.000000 -0.732583 -0.000070 4 1 0 -0.929150 -0.895016 0.000556 --------------------------------------------------------------------- Rotational constants (GHZ): 320.4984284 26.6744740 24.6249853 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8141503041 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= 7.82D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003664 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1225574. 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) = -151.540561739 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0075 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 0.013425794 -0.031041663 -0.000022332 2 1 -0.008356415 0.026933729 0.000022332 3 8 -0.013425794 0.031041663 -0.000022332 4 1 0.008356415 -0.026933729 0.000022332 ------------------------------------------------------------------- Cartesian Forces: Max 0.031041663 RMS 0.017977269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027894782 RMS 0.016729756 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= -4.24D-03 DEPred=-8.58D-03 R= 4.93D-01 Trust test= 4.93D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40201 R2 -0.00460 0.32898 R3 0.06519 -0.00460 0.40201 A1 0.00559 0.01263 0.00559 0.18672 A2 0.00559 0.01263 0.00559 0.02672 0.18672 D1 0.00003 0.00001 0.00003 0.00002 0.00002 D1 D1 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.21018 0.33151 0.33682 Eigenvalues --- 0.46793 RFO step: Lambda=-8.16848438D-04 EMin= 2.30000099D-03 Quartic linear search produced a step of -0.30383. Iteration 1 RMS(Cart)= 0.02518379 RMS(Int)= 0.00045122 Iteration 2 RMS(Cart)= 0.00052819 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78247 0.02789 0.04783 0.00269 0.05052 1.83299 R2 2.76876 -0.00376 0.00378 -0.01196 -0.00819 2.76057 R3 1.78247 0.02789 0.04783 0.00269 0.05052 1.83299 A1 1.74387 -0.00738 0.00345 -0.04161 -0.03816 1.70571 A2 1.74387 -0.00738 0.00345 -0.04161 -0.03816 1.70571 D1 3.14025 -0.00001 -0.00027 0.00635 0.00608 -3.13686 Item Value Threshold Converged? Maximum Force 0.027895 0.000450 NO RMS Force 0.016730 0.000300 NO Maximum Displacement 0.035206 0.001800 NO RMS Displacement 0.025393 0.001200 NO Predicted change in Energy=-1.929643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.697239 -0.217637 0.001529 2 1 0 -1.108167 0.660993 -0.000747 3 8 0 0.697239 0.217637 0.001529 4 1 0 1.108167 -0.660993 -0.000747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969978 0.000000 3 O 1.460833 1.859048 0.000000 4 H 1.859048 2.580655 0.969978 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.730416 0.000253 2 1 0 0.961161 0.860879 -0.002023 3 8 0 0.000000 -0.730416 0.000253 4 1 0 -0.961161 -0.860879 -0.002023 --------------------------------------------------------------------- Rotational constants (GHZ): 297.7761393 26.9886476 24.7458571 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6719340108 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= 7.76D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 0.005078 Ang= 0.58 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1225574. 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) = -151.542057579 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0080 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 -0.003789164 0.002021671 0.000007986 2 1 -0.001346448 -0.001213433 -0.000007986 3 8 0.003789164 -0.002021671 0.000007986 4 1 0.001346448 0.001213433 -0.000007986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789164 RMS 0.001903084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004661327 RMS 0.002660831 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-03 DEPred=-1.93D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 8.4853D-01 2.7036D-01 Trust test= 7.75D-01 RLast= 9.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44254 R2 -0.02635 0.35330 R3 0.10572 -0.02635 0.44254 A1 -0.00666 0.03760 -0.00666 0.20548 A2 -0.00666 0.03760 -0.00666 0.04548 0.20548 D1 -0.00019 0.00015 -0.00019 0.00023 0.00023 D1 D1 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.22832 0.33682 0.36731 Eigenvalues --- 0.55690 RFO step: Lambda=-9.21869456D-05 EMin= 2.29949832D-03 Quartic linear search produced a step of -0.09508. Iteration 1 RMS(Cart)= 0.01110211 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83299 -0.00053 -0.00480 0.00438 -0.00042 1.83257 R2 2.76057 0.00466 0.00078 0.00998 0.01076 2.77133 R3 1.83299 -0.00053 -0.00480 0.00438 -0.00042 1.83257 A1 1.70571 0.00318 0.00363 0.00781 0.01144 1.71715 A2 1.70571 0.00318 0.00363 0.00781 0.01144 1.71715 D1 -3.13686 0.00002 -0.00058 -0.00189 -0.00247 -3.13933 Item Value Threshold Converged? Maximum Force 0.004661 0.000450 NO RMS Force 0.002661 0.000300 NO Maximum Displacement 0.015566 0.001800 NO RMS Displacement 0.011098 0.001200 NO Predicted change in Energy=-6.024896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.701402 -0.213796 0.000935 2 1 0 -1.116404 0.662672 -0.000153 3 8 0 0.701402 0.213796 0.000935 4 1 0 1.116404 -0.662672 -0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969754 0.000000 3 O 1.466525 1.872407 0.000000 4 H 1.872407 2.596529 0.969754 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.733262 0.000121 2 1 0 0.959386 0.874682 -0.000967 3 8 0 0.000000 -0.733262 0.000121 4 1 0 -0.959386 -0.874682 -0.000967 --------------------------------------------------------------------- Rotational constants (GHZ): 299.4844064 26.7255477 24.5359973 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5502131478 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= 7.87D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001241 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.542109733 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 0.000001343 -0.000233450 0.000004639 2 1 0.000451652 -0.000121543 -0.000004639 3 8 -0.000001343 0.000233450 0.000004639 4 1 -0.000451652 0.000121543 -0.000004639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451652 RMS 0.000213427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653122 RMS 0.000436981 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.22D-05 DEPred=-6.02D-05 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8790D-02 Trust test= 8.66D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45145 R2 -0.01103 0.35053 R3 0.11463 -0.01103 0.45145 A1 0.00578 0.05298 0.00578 0.22275 A2 0.00578 0.05298 0.00578 0.06275 0.22275 D1 -0.00007 0.00037 -0.00007 0.00046 0.00046 D1 D1 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.23533 0.33682 0.39941 Eigenvalues --- 0.56735 RFO step: Lambda=-1.00582487D-06 EMin= 2.29895254D-03 Quartic linear search produced a step of -0.13070. Iteration 1 RMS(Cart)= 0.00275117 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.29D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83257 -0.00030 0.00006 -0.00055 -0.00049 1.83208 R2 2.77133 -0.00033 -0.00141 0.00109 -0.00032 2.77101 R3 1.83257 -0.00030 0.00006 -0.00055 -0.00049 1.83208 A1 1.71715 -0.00065 -0.00150 -0.00075 -0.00224 1.71491 A2 1.71715 -0.00065 -0.00150 -0.00075 -0.00224 1.71491 D1 -3.13933 0.00001 0.00032 0.00513 0.00545 -3.13388 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.002828 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-1.670213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.701107 -0.214473 0.002242 2 1 0 -1.114907 0.662265 -0.001460 3 8 0 0.701107 0.214473 0.002242 4 1 0 1.114907 -0.662265 -0.001460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969492 0.000000 3 O 1.466356 1.870412 0.000000 4 H 1.870412 2.593541 0.969492 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.733178 0.000411 2 1 0 0.959435 0.872409 -0.003290 3 8 0 0.000000 -0.733178 0.000411 4 1 0 -0.959435 -0.872409 -0.003290 --------------------------------------------------------------------- Rotational constants (GHZ): 299.3174617 26.7434724 24.5500385 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5602922220 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= 7.86D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000186 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.542111573 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000083908 -0.000006679 0.000016382 2 1 0.000029655 -0.000029932 -0.000016382 3 8 0.000083908 0.000006679 0.000016382 4 1 -0.000029655 0.000029932 -0.000016382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083908 RMS 0.000039575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062409 RMS 0.000039330 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.84D-06 DEPred=-1.67D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-03 DXNew= 8.4853D-01 1.9051D-02 Trust test= 1.10D+00 RLast= 6.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44713 R2 -0.00633 0.35285 R3 0.11030 -0.00633 0.44713 A1 0.00142 0.06756 0.00142 0.22285 A2 0.00142 0.06756 0.00142 0.06285 0.22285 D1 0.00304 0.00311 0.00304 0.00669 0.00669 D1 D1 0.00238 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.16000 0.21800 0.33682 0.42047 Eigenvalues --- 0.55786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.43841994D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09716 -0.09716 Iteration 1 RMS(Cart)= 0.00576492 RMS(Int)= 0.00003143 Iteration 2 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.49D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83208 -0.00004 -0.00005 -0.00010 -0.00015 1.83192 R2 2.77101 0.00006 -0.00003 0.00026 0.00023 2.77124 R3 1.83208 -0.00004 -0.00005 -0.00010 -0.00015 1.83192 A1 1.71491 -0.00003 -0.00022 -0.00029 -0.00051 1.71440 A2 1.71491 -0.00003 -0.00022 -0.00029 -0.00051 1.71440 D1 -3.13388 0.00003 0.00053 0.01501 0.01554 -3.11834 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007044 0.001800 NO RMS Displacement 0.005766 0.001200 NO Predicted change in Energy=-2.591640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.701130 -0.214606 0.005969 2 1 0 -1.114577 0.662148 -0.005187 3 8 0 0.701130 0.214606 0.005969 4 1 0 1.114577 -0.662148 -0.005187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969413 0.000000 3 O 1.466477 1.870083 0.000000 4 H 1.870083 2.592854 0.969413 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.733238 0.001240 2 1 0 0.959370 0.871971 -0.009917 3 8 0 0.000000 -0.733238 0.001240 4 1 0 -0.959370 -0.871971 -0.009917 --------------------------------------------------------------------- Rotational constants (GHZ): 299.2892626 26.7416256 24.5487934 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5599513324 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= 7.86D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.542112482 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 -0.000007126 0.000037093 0.000050009 2 1 -0.000066804 0.000014611 -0.000050009 3 8 0.000007126 -0.000037093 0.000050009 4 1 0.000066804 -0.000014611 -0.000050009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066804 RMS 0.000043021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098756 RMS 0.000075567 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.09D-07 DEPred=-2.59D-07 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.56D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43879 R2 -0.02121 0.30897 R3 0.10197 -0.02121 0.43879 A1 -0.02035 0.02865 -0.02035 0.16894 A2 -0.02035 0.02865 -0.02035 0.00894 0.16894 D1 -0.00106 -0.00263 -0.00106 -0.00304 -0.00304 D1 D1 -0.00404 ITU= 0 1 1 1 0 1 0 Eigenvalues --- -0.00416 0.16000 0.16382 0.31369 0.33682 Eigenvalues --- 0.55021 Use linear search instead of GDIIS. RFO step: Lambda=-4.16548045D-03 EMin=-4.16336746D-03 I= 1 Eig= -4.16D-03 Dot1= -5.63D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.63D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.12D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07434210 RMS(Int)= 0.16368008 Iteration 2 RMS(Cart)= 0.07461562 RMS(Int)= 0.08211898 Iteration 3 RMS(Cart)= 0.07505701 RMS(Int)= 0.00525208 Iteration 4 RMS(Cart)= 0.00413405 RMS(Int)= 0.00000378 Iteration 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.26D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83192 0.00004 0.00000 0.00204 0.00204 1.83397 R2 2.77124 0.00006 0.00000 0.00351 0.00351 2.77475 R3 1.83192 0.00004 0.00000 0.00204 0.00204 1.83397 A1 1.71440 0.00010 0.00000 0.00991 0.00991 1.72431 A2 1.71440 0.00010 0.00000 0.00991 0.00991 1.72431 D1 -3.11834 0.00009 0.00000 0.59982 0.59982 -2.51852 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.267229 0.001800 NO RMS Displacement 0.221160 0.001200 NO Predicted change in Energy=-8.056864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.706822 -0.198502 0.147381 2 1 0 -1.096525 0.640285 -0.146599 3 8 0 0.706822 0.198502 0.147381 4 1 0 1.096525 -0.640285 -0.146599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970493 0.000000 3 O 1.468333 1.879802 0.000000 4 H 1.879802 2.539552 0.970493 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.734167 0.032664 2 1 0 0.912913 0.882565 -0.261315 3 8 0 0.000000 -0.734167 0.032664 4 1 0 -0.912913 -0.882565 -0.261315 --------------------------------------------------------------------- Rotational constants (GHZ): 298.8367064 26.4194823 24.6617388 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5019115941 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= 7.95D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004257 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1225574. 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) = -151.542707863 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002813767 0.001127510 0.000631353 2 1 0.000664711 -0.000605309 -0.000631353 3 8 -0.002813767 -0.001127510 0.000631353 4 1 -0.000664711 0.000605309 -0.000631353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813767 RMS 0.001341269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489993 RMS 0.001643418 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43829 R2 -0.02398 0.29368 R3 0.10147 -0.02398 0.43829 A1 -0.02098 0.02515 -0.02098 0.16813 A2 -0.02098 0.02515 -0.02098 0.00813 0.16813 D1 0.00007 0.00353 0.00007 -0.00156 -0.00156 D1 D1 -0.00234 ITU= 0 0 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- -0.00242 0.16000 0.16368 0.29596 0.33682 Eigenvalues --- 0.55014 RFO step: Lambda=-3.18405863D-03 EMin=-2.42335435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07520077 RMS(Int)= 0.32672738 Iteration 2 RMS(Cart)= 0.07599088 RMS(Int)= 0.24510390 Iteration 3 RMS(Cart)= 0.07643068 RMS(Int)= 0.16348667 Iteration 4 RMS(Cart)= 0.07667409 RMS(Int)= 0.08193465 Iteration 5 RMS(Cart)= 0.07654872 RMS(Int)= 0.00541737 Iteration 6 RMS(Cart)= 0.00374594 RMS(Int)= 0.00000602 Iteration 7 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83397 -0.00060 0.00000 -0.00174 -0.00174 1.83223 R2 2.77475 -0.00349 0.00000 -0.02519 -0.02519 2.74955 R3 1.83397 -0.00060 0.00000 -0.00174 -0.00174 1.83223 A1 1.72431 -0.00071 0.00000 0.00780 0.00780 1.73211 A2 1.72431 -0.00071 0.00000 0.00780 0.00780 1.73211 D1 -2.51852 0.00151 0.00000 0.99970 0.99970 -1.51882 Item Value Threshold Converged? Maximum Force 0.003490 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.378008 0.001800 NO RMS Displacement 0.375267 0.001200 NO Predicted change in Energy=-2.780028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.718544 -0.113806 0.347414 2 1 0 -0.975428 0.512600 -0.346632 3 8 0 0.718544 0.113806 0.347414 4 1 0 0.975428 -0.512600 -0.346632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.969574 0.000000 3 O 1.455002 1.873574 0.000000 4 H 1.873574 2.203832 0.969574 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.727501 0.077116 2 1 0 0.658879 0.883231 -0.616930 3 8 0 0.000000 -0.727501 0.077116 4 1 0 -0.658879 -0.883231 -0.616930 --------------------------------------------------------------------- Rotational constants (GHZ): 295.4194466 26.0796424 25.9243771 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7682252118 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= 7.76D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.000000 0.000000 -0.019869 Ang= -2.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1225574. 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) = -151.541540075 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0080 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 0.002028821 0.000056304 -0.001433225 2 1 -0.004777034 0.002705941 0.001433225 3 8 -0.002028821 -0.000056304 -0.001433225 4 1 0.004777034 -0.002705941 0.001433225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777034 RMS 0.002528825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007380321 RMS 0.005185878 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 1.17D-03 DEPred=-2.78D-03 R=-4.20D-01 Trust test=-4.20D-01 RLast= 1.00D+00 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43929 R2 -0.02122 0.30281 R3 0.10247 -0.02122 0.43929 A1 -0.01811 0.03220 -0.01811 0.17676 A2 -0.01811 0.03220 -0.01811 0.01676 0.17676 D1 -0.00190 0.00128 -0.00190 -0.00886 -0.00886 D1 D1 0.00795 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58922. Iteration 1 RMS(Cart)= 0.07567559 RMS(Int)= 0.15939911 Iteration 2 RMS(Cart)= 0.07688473 RMS(Int)= 0.07786347 Iteration 3 RMS(Cart)= 0.07289184 RMS(Int)= 0.00483872 Iteration 4 RMS(Cart)= 0.00347493 RMS(Int)= 0.00000248 Iteration 5 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.72D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83223 0.00199 0.00102 0.00000 0.00102 1.83325 R2 2.74955 0.00228 0.01484 0.00000 0.01484 2.76440 R3 1.83223 0.00199 0.00102 0.00000 0.00102 1.83325 A1 1.73211 0.00738 -0.00460 0.00000 -0.00460 1.72751 A2 1.73211 0.00738 -0.00460 0.00000 -0.00460 1.72751 D1 -1.51882 -0.00627 -0.58905 0.00000 -0.58905 -2.10787 Item Value Threshold Converged? Maximum Force 0.007380 0.000450 NO RMS Force 0.005186 0.000300 NO Maximum Displacement 0.208374 0.001800 NO RMS Displacement 0.223414 0.001200 NO Predicted change in Energy=-1.139985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710562 -0.173463 0.237147 2 1 0 -1.055220 0.599919 -0.236365 3 8 0 0.710562 0.173463 0.237147 4 1 0 1.055220 -0.599919 -0.236365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970115 0.000000 3 O 1.462857 1.877249 0.000000 4 H 1.877249 2.427668 0.970115 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.731428 0.052613 2 1 0 0.833057 0.882841 -0.420900 3 8 0 0.000000 -0.731428 0.052613 4 1 0 -0.833057 -0.882841 -0.420900 --------------------------------------------------------------------- Rotational constants (GHZ): 297.6721152 26.2718331 25.1632574 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6073769479 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= 7.90D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Lowest energy guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.006060 Ang= -0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000000 0.000000 0.013790 Ang= 1.58 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.543146482 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 0.002920406 0.001908666 0.000125091 2 1 -0.001234275 -0.000103219 -0.000125091 3 8 -0.002920406 -0.001908666 0.000125091 4 1 0.001234275 0.000103219 -0.000125091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920406 RMS 0.001513118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002150237 RMS 0.001520116 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44013 R2 -0.02075 0.30187 R3 0.10331 -0.02075 0.44013 A1 -0.01601 0.03292 -0.01601 0.18184 A2 -0.01601 0.03292 -0.01601 0.02184 0.18184 D1 -0.00180 0.00355 -0.00180 -0.00779 -0.00779 D1 D1 0.00383 ITU= 0 -1 0 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.16000 0.18485 0.31385 0.33682 Eigenvalues --- 0.55106 RFO step: Lambda=-8.44563895D-05 EMin= 3.06610905D-03 Quartic linear search produced a step of 0.03557. Iteration 1 RMS(Cart)= 0.02279333 RMS(Int)= 0.00051259 Iteration 2 RMS(Cart)= 0.00036232 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.72D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83325 0.00042 -0.00003 0.00147 0.00145 1.83470 R2 2.76440 -0.00207 -0.00037 -0.01025 -0.01062 2.75378 R3 1.83325 0.00042 -0.00003 0.00147 0.00145 1.83470 A1 1.72751 0.00215 0.00011 0.01477 0.01488 1.74240 A2 1.72751 0.00215 0.00011 0.01477 0.01488 1.74240 D1 -2.10787 0.00002 0.01461 0.04793 0.06254 -2.04533 Item Value Threshold Converged? Maximum Force 0.002150 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.023599 0.001800 NO RMS Displacement 0.022737 0.001200 NO Predicted change in Energy=-4.627769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.709874 -0.164205 0.249636 2 1 0 -1.055404 0.593903 -0.248854 3 8 0 0.709874 0.164205 0.249636 4 1 0 1.055404 -0.593903 -0.248854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970881 0.000000 3 O 1.457237 1.883969 0.000000 4 H 1.883969 2.422063 0.970881 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.728619 0.055388 2 1 0 0.816476 0.894408 -0.443101 3 8 0 0.000000 -0.728619 0.055388 4 1 0 -0.816476 -0.894408 -0.443101 --------------------------------------------------------------------- Rotational constants (GHZ): 299.0069153 26.3338378 25.3461726 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6741972146 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= 7.83D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002117 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1225574. 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) = -151.543187953 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000876673 0.000125331 -0.000144683 2 1 0.000144532 -0.000029285 0.000144683 3 8 -0.000876673 -0.000125331 -0.000144683 4 1 -0.000144532 0.000029285 0.000144683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876673 RMS 0.000375916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016602 RMS 0.000444835 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 11 DE= -4.15D-05 DEPred=-4.63D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 4.2426D-01 2.0060D-01 Trust test= 8.96D-01 RLast= 6.69D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44067 R2 -0.01916 0.26210 R3 0.10385 -0.01916 0.44067 A1 -0.01426 0.05190 -0.01426 0.18294 A2 -0.01426 0.05190 -0.01426 0.02294 0.18294 D1 -0.00002 0.00391 -0.00002 -0.00190 -0.00190 D1 D1 0.00462 ITU= 1 0 -1 0 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.15536 0.16000 0.30639 0.33682 Eigenvalues --- 0.55090 RFO step: Lambda=-8.76683776D-06 EMin= 4.47810769D-03 Quartic linear search produced a step of -0.06316. Iteration 1 RMS(Cart)= 0.01233804 RMS(Int)= 0.00014682 Iteration 2 RMS(Cart)= 0.00010369 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83470 -0.00015 -0.00009 -0.00032 -0.00042 1.83428 R2 2.75378 -0.00102 0.00067 -0.00390 -0.00323 2.75055 R3 1.83470 -0.00015 -0.00009 -0.00032 -0.00042 1.83428 A1 1.74240 -0.00020 -0.00094 0.00040 -0.00054 1.74186 A2 1.74240 -0.00020 -0.00094 0.00040 -0.00054 1.74186 D1 -2.04533 -0.00017 -0.00395 -0.02945 -0.03340 -2.07873 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.013009 0.001800 NO RMS Displacement 0.012340 0.001200 NO Predicted change in Energy=-4.593833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.708348 -0.166983 0.242752 2 1 0 -1.058374 0.597680 -0.241970 3 8 0 0.708348 0.166983 0.242752 4 1 0 1.058374 -0.597680 -0.241970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970661 0.000000 3 O 1.455528 1.881958 0.000000 4 H 1.881958 2.430949 0.970661 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.727764 0.053858 2 1 0 0.824575 0.893003 -0.430863 3 8 0 0.000000 -0.727764 0.053858 4 1 0 -0.824575 -0.893003 -0.430863 --------------------------------------------------------------------- Rotational constants (GHZ): 299.2669526 26.4273978 25.3691701 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7074607385 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= 7.79D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000734 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.543190811 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000218328 -0.000094824 0.000036668 2 1 0.000082970 -0.000017919 -0.000036668 3 8 0.000218328 0.000094824 0.000036668 4 1 -0.000082970 0.000017919 -0.000036668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218328 RMS 0.000105319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157579 RMS 0.000108456 Search for a local minimum. Step number 12 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 9 8 10 11 12 DE= -2.86D-06 DEPred=-4.59D-06 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 4.2426D-01 1.0070D-01 Trust test= 6.22D-01 RLast= 3.36D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44128 R2 -0.02030 0.25988 R3 0.10446 -0.02030 0.44128 A1 -0.01194 0.04836 -0.01194 0.19167 A2 -0.01194 0.04836 -0.01194 0.03167 0.19167 D1 -0.00076 0.00898 -0.00076 -0.00593 -0.00593 D1 D1 0.00701 ITU= 1 1 0 -1 0 0 1 Eigenvalues --- 0.00611 0.16000 0.17171 0.30659 0.33682 Eigenvalues --- 0.55157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.22746990D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73122 0.26878 Iteration 1 RMS(Cart)= 0.00457065 RMS(Int)= 0.00001888 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83428 -0.00003 0.00011 -0.00015 -0.00003 1.83425 R2 2.75055 0.00016 0.00087 -0.00054 0.00033 2.75088 R3 1.83428 -0.00003 0.00011 -0.00015 -0.00003 1.83425 A1 1.74186 -0.00013 0.00014 -0.00051 -0.00036 1.74150 A2 1.74186 -0.00013 0.00014 -0.00051 -0.00036 1.74150 D1 -2.07873 0.00009 0.00898 0.00290 0.01187 -2.06685 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004637 0.001800 NO RMS Displacement 0.004572 0.001200 NO Predicted change in Energy=-6.124993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.708626 -0.166178 0.245205 2 1 0 -1.056770 0.596191 -0.244424 3 8 0 0.708626 0.166178 0.245205 4 1 0 1.056770 -0.596191 -0.244424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970643 0.000000 3 O 1.455700 1.881826 0.000000 4 H 1.881826 2.426691 0.970643 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.727850 0.054403 2 1 0 0.821719 0.892740 -0.435226 3 8 0 0.000000 -0.727850 0.054403 4 1 0 -0.821719 -0.892740 -0.435226 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1555941 26.4120812 25.3773430 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7055672514 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= 7.80D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000204 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.543191384 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000054471 -0.000005873 0.000003511 2 1 -0.000023219 0.000008428 -0.000003511 3 8 0.000054471 0.000005873 0.000003511 4 1 0.000023219 -0.000008428 -0.000003511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054471 RMS 0.000024618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075036 RMS 0.000037507 Search for a local minimum. Step number 13 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 9 8 10 11 12 13 DE= -5.73D-07 DEPred=-6.12D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.19D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44203 R2 -0.01931 0.25534 R3 0.10521 -0.01931 0.44203 A1 -0.00978 0.05279 -0.00978 0.19741 A2 -0.00978 0.05279 -0.00978 0.03741 0.19741 D1 -0.00206 0.00306 -0.00206 -0.00848 -0.00848 D1 D1 0.00761 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00674 0.16000 0.17045 0.31573 0.33682 Eigenvalues --- 0.55211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.55028594D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.75821 0.17285 0.06894 Iteration 1 RMS(Cart)= 0.00040629 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83425 0.00002 0.00004 0.00000 0.00003 1.83428 R2 2.75088 0.00008 0.00014 0.00009 0.00024 2.75111 R3 1.83425 0.00002 0.00004 0.00000 0.00003 1.83428 A1 1.74150 0.00003 0.00012 -0.00009 0.00004 1.74154 A2 1.74150 0.00003 0.00012 -0.00009 0.00004 1.74154 D1 -2.06685 -0.00001 -0.00057 -0.00038 -0.00095 -2.06781 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.594597D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9706 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4557 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.7806 -DE/DX = 0.0 ! ! A2 A(1,3,4) 99.7806 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -118.422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.708626 -0.166178 0.245205 2 1 0 -1.056770 0.596191 -0.244424 3 8 0 0.708626 0.166178 0.245205 4 1 0 1.056770 -0.596191 -0.244424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970643 0.000000 3 O 1.455700 1.881826 0.000000 4 H 1.881826 2.426691 0.970643 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.727850 0.054403 2 1 0 0.821719 0.892740 -0.435226 3 8 0 0.000000 -0.727850 0.054403 4 1 0 -0.821719 -0.892740 -0.435226 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1555941 26.4120812 25.3773430 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20261 -19.20253 -1.11009 -0.89349 -0.52180 Alpha occ. eigenvalues -- -0.48718 -0.41148 -0.31735 -0.26968 Alpha virt. eigenvalues -- 0.02467 0.07152 0.11842 0.74440 0.75735 Alpha virt. eigenvalues -- 0.81222 0.83729 0.90096 0.94924 0.97592 Alpha virt. eigenvalues -- 1.01619 1.18329 1.31006 1.41256 1.44257 Alpha virt. eigenvalues -- 1.57302 1.62617 1.95970 2.05146 2.19959 Alpha virt. eigenvalues -- 2.34653 2.36208 2.61354 2.65414 2.69861 Alpha virt. eigenvalues -- 2.87427 2.92479 3.33950 3.43252 3.54279 Alpha virt. eigenvalues -- 3.77101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20261 -19.20253 -1.11009 -0.89349 -0.52180 1 1 O 1S 0.70211 0.70211 -0.14956 -0.15179 0.00527 2 2S 0.01859 0.01846 0.33672 0.34717 -0.01035 3 2PX 0.00062 0.00056 0.04427 0.09764 0.17784 4 2PY -0.00068 -0.00028 -0.09384 0.06557 0.31915 5 2PZ -0.00038 -0.00040 -0.03346 -0.05170 -0.20122 6 3S 0.00648 0.00721 0.27439 0.36069 -0.03324 7 3PX 0.00016 0.00009 0.01174 0.03576 0.08592 8 3PY 0.00024 0.00001 -0.03514 0.01804 0.16706 9 3PZ -0.00018 0.00006 -0.01365 -0.02045 -0.10648 10 4XX -0.00520 -0.00532 -0.00348 0.00329 0.01460 11 4YY -0.00520 -0.00576 0.02158 -0.01043 -0.02545 12 4ZZ -0.00532 -0.00536 -0.00670 -0.00227 0.01111 13 4XY 0.00001 0.00004 -0.00030 0.00006 0.01009 14 4XZ -0.00012 -0.00005 -0.00250 -0.00596 -0.01108 15 4YZ -0.00002 -0.00003 0.00293 -0.00217 0.00152 16 2 H 1S 0.00006 0.00015 0.09588 0.14510 0.17911 17 2S -0.00111 -0.00072 0.00275 0.02213 0.10592 18 3PX 0.00027 0.00015 -0.01353 -0.01710 -0.01128 19 3PY 0.00014 -0.00002 -0.00372 -0.00180 0.00524 20 3PZ -0.00015 -0.00010 0.00803 0.01024 0.00360 21 3 O 1S 0.70211 -0.70211 -0.14956 0.15179 0.00527 22 2S 0.01859 -0.01846 0.33672 -0.34717 -0.01035 23 2PX -0.00062 0.00056 -0.04427 0.09764 -0.17784 24 2PY 0.00068 -0.00028 0.09384 0.06557 -0.31915 25 2PZ -0.00038 0.00040 -0.03346 0.05170 -0.20122 26 3S 0.00648 -0.00721 0.27439 -0.36069 -0.03324 27 3PX -0.00016 0.00009 -0.01174 0.03576 -0.08592 28 3PY -0.00024 0.00001 0.03514 0.01804 -0.16706 29 3PZ -0.00018 -0.00006 -0.01365 0.02045 -0.10648 30 4XX -0.00520 0.00532 -0.00348 -0.00329 0.01460 31 4YY -0.00520 0.00576 0.02158 0.01043 -0.02545 32 4ZZ -0.00532 0.00536 -0.00670 0.00227 0.01111 33 4XY 0.00001 -0.00004 -0.00030 -0.00006 0.01009 34 4XZ 0.00012 -0.00005 0.00250 -0.00596 0.01108 35 4YZ 0.00002 -0.00003 -0.00293 -0.00217 -0.00152 36 4 H 1S 0.00006 -0.00015 0.09588 -0.14510 0.17911 37 2S -0.00111 0.00072 0.00275 -0.02213 0.10592 38 3PX -0.00027 0.00015 0.01353 -0.01710 0.01128 39 3PY -0.00014 -0.00002 0.00372 -0.00180 -0.00524 40 3PZ -0.00015 0.00010 0.00803 -0.01024 0.00360 6 7 8 9 10 O O O O V Eigenvalues -- -0.48718 -0.41148 -0.31735 -0.26968 0.02467 1 1 O 1S 0.06542 -0.04467 0.03337 -0.01912 -0.07494 2 2S -0.14029 0.09217 -0.06117 0.04358 0.16554 3 2PX 0.36543 -0.04465 0.39381 0.13390 0.06458 4 2PY -0.03881 0.28956 -0.14233 0.01341 -0.46732 5 2PZ -0.07735 0.32322 0.20011 0.46911 -0.04314 6 3S -0.26608 0.19832 -0.17921 0.08777 0.61854 7 3PX 0.20765 -0.01900 0.26561 0.11561 0.13020 8 3PY -0.03339 0.18005 -0.09264 0.01570 -0.51367 9 3PZ -0.03008 0.21604 0.15537 0.33761 -0.07252 10 4XX 0.01828 -0.00002 0.02355 0.00698 -0.00047 11 4YY 0.00283 -0.01575 0.00822 0.00097 -0.02983 12 4ZZ 0.00413 -0.00951 -0.00485 -0.01418 -0.00549 13 4XY -0.01846 0.00697 0.00082 -0.00691 -0.01448 14 4XZ -0.01112 0.00907 -0.00378 0.01139 -0.00451 15 4YZ -0.00034 -0.02023 -0.00707 0.00460 0.00896 16 2 H 1S 0.15134 -0.05189 0.11371 -0.07217 -0.03867 17 2S 0.10772 -0.02769 0.06822 -0.05873 -0.42157 18 3PX -0.00218 0.00256 0.00471 0.00993 -0.00049 19 3PY -0.00490 0.00855 -0.00276 -0.00096 -0.01689 20 3PZ 0.00524 0.00766 0.01125 0.01219 0.00011 21 3 O 1S -0.06542 -0.04467 0.03337 0.01912 0.07494 22 2S 0.14029 0.09217 -0.06117 -0.04358 -0.16554 23 2PX 0.36543 0.04465 -0.39381 0.13390 0.06458 24 2PY -0.03881 -0.28956 0.14233 0.01341 -0.46732 25 2PZ 0.07735 0.32322 0.20011 -0.46911 0.04314 26 3S 0.26608 0.19832 -0.17921 -0.08777 -0.61854 27 3PX 0.20765 0.01900 -0.26561 0.11561 0.13020 28 3PY -0.03339 -0.18005 0.09264 0.01570 -0.51367 29 3PZ 0.03008 0.21604 0.15537 -0.33761 0.07252 30 4XX -0.01828 -0.00002 0.02355 -0.00698 0.00047 31 4YY -0.00283 -0.01575 0.00822 -0.00097 0.02983 32 4ZZ -0.00413 -0.00951 -0.00485 0.01418 0.00549 33 4XY 0.01846 0.00697 0.00082 0.00691 0.01448 34 4XZ -0.01112 -0.00907 0.00378 0.01139 -0.00451 35 4YZ -0.00034 0.02023 0.00707 0.00460 0.00896 36 4 H 1S -0.15134 -0.05189 0.11371 0.07217 0.03867 37 2S -0.10772 -0.02769 0.06822 0.05873 0.42157 38 3PX -0.00218 -0.00256 -0.00471 0.00993 -0.00049 39 3PY -0.00490 -0.00855 0.00276 -0.00096 -0.01689 40 3PZ -0.00524 0.00766 0.01125 -0.01219 -0.00011 11 12 13 14 15 V V V V V Eigenvalues -- 0.07152 0.11842 0.74440 0.75735 0.81222 1 1 O 1S 0.05895 0.01744 -0.01229 -0.00971 0.01430 2 2S -0.08980 0.02467 -0.09044 0.14352 -0.42725 3 2PX -0.18758 -0.20877 0.41616 0.18956 0.32452 4 2PY -0.06268 -0.26247 -0.07974 -0.30136 -0.36550 5 2PZ 0.11798 0.12332 -0.14828 -0.22567 0.14484 6 3S -0.69359 -0.42405 0.05435 -0.59033 0.46080 7 3PX -0.33195 -0.33873 -0.32533 -0.10985 -0.32837 8 3PY -0.07924 -0.32896 0.13818 0.66282 0.67423 9 3PZ 0.19874 0.20136 0.10405 0.15304 -0.11195 10 4XX 0.02073 0.02089 -0.17419 -0.06803 -0.08081 11 4YY 0.01940 0.01641 0.00184 -0.02806 -0.21884 12 4ZZ 0.02493 0.02560 -0.04448 0.03666 -0.11887 13 4XY -0.00087 0.00271 -0.02277 -0.06740 0.03306 14 4XZ 0.01007 0.00158 0.12192 0.12511 -0.04755 15 4YZ -0.00262 0.00401 0.04362 0.01058 -0.00757 16 2 H 1S 0.09633 0.11956 -0.56621 -0.59433 0.33729 17 2S 1.03580 1.03996 0.59514 0.62789 -0.38243 18 3PX 0.00474 0.00559 -0.12541 -0.09690 0.01368 19 3PY -0.00308 -0.00458 -0.04080 -0.04132 0.01956 20 3PZ -0.00250 -0.00410 0.07827 0.05578 -0.00771 21 3 O 1S 0.05895 -0.01744 -0.01229 0.00971 -0.01430 22 2S -0.08980 -0.02467 -0.09044 -0.14352 0.42725 23 2PX 0.18758 -0.20877 -0.41616 0.18956 0.32452 24 2PY 0.06268 -0.26247 0.07974 -0.30136 -0.36550 25 2PZ 0.11798 -0.12332 -0.14828 0.22567 -0.14484 26 3S -0.69359 0.42405 0.05435 0.59033 -0.46080 27 3PX 0.33195 -0.33873 0.32533 -0.10985 -0.32837 28 3PY 0.07924 -0.32896 -0.13818 0.66282 0.67423 29 3PZ 0.19874 -0.20136 0.10405 -0.15304 0.11195 30 4XX 0.02073 -0.02089 -0.17419 0.06803 0.08081 31 4YY 0.01940 -0.01641 0.00184 0.02806 0.21884 32 4ZZ 0.02493 -0.02560 -0.04448 -0.03666 0.11887 33 4XY -0.00087 -0.00271 -0.02277 0.06740 -0.03306 34 4XZ -0.01007 0.00158 -0.12192 0.12511 -0.04755 35 4YZ 0.00262 0.00401 -0.04362 0.01058 -0.00757 36 4 H 1S 0.09633 -0.11956 -0.56621 0.59433 -0.33729 37 2S 1.03580 -1.03996 0.59514 -0.62789 0.38243 38 3PX -0.00474 0.00559 0.12541 -0.09690 0.01368 39 3PY 0.00308 -0.00458 0.04080 -0.04132 0.01956 40 3PZ -0.00250 0.00410 0.07827 -0.05578 0.00771 16 17 18 19 20 V V V V V Eigenvalues -- 0.83729 0.90096 0.94924 0.97592 1.01619 1 1 O 1S -0.00591 0.01398 0.00886 -0.00550 0.00161 2 2S -0.43330 0.38887 -0.24472 -0.56073 -0.01665 3 2PX -0.07681 -0.32813 -0.37159 0.07138 -0.38620 4 2PY -0.02356 -0.32191 -0.18931 -0.49411 -0.26960 5 2PZ -0.56791 -0.20739 -0.44247 0.21748 0.37907 6 3S 0.72249 -0.60365 0.32481 1.28614 -0.03628 7 3PX -0.02410 0.63430 0.43075 -0.04349 0.72126 8 3PY 0.00545 0.36249 0.50464 0.59659 0.87812 9 3PZ 0.55413 0.14315 0.62705 -0.28885 -0.78192 10 4XX -0.10932 0.07125 -0.00233 -0.16089 0.04529 11 4YY -0.19445 0.28269 -0.11689 -0.07735 -0.05218 12 4ZZ -0.13843 0.08450 -0.07026 -0.19366 0.03072 13 4XY -0.00371 0.03541 0.02005 0.00323 -0.02139 14 4XZ -0.01060 0.00956 -0.04674 -0.06011 0.00675 15 4YZ 0.00343 -0.01120 0.02671 -0.02747 -0.03945 16 2 H 1S 0.23449 -0.30697 0.24198 0.21199 -0.17374 17 2S -0.21933 0.28282 -0.56387 -0.66151 -0.71352 18 3PX -0.01839 0.02697 0.05824 0.04381 0.10561 19 3PY -0.00587 0.09260 -0.03735 0.01972 0.00264 20 3PZ 0.01703 -0.01194 -0.01538 -0.04122 -0.06232 21 3 O 1S -0.00591 0.01398 -0.00886 -0.00550 -0.00161 22 2S -0.43330 0.38887 0.24472 -0.56073 0.01665 23 2PX 0.07681 0.32813 -0.37159 -0.07138 -0.38620 24 2PY 0.02356 0.32191 -0.18931 0.49411 -0.26960 25 2PZ -0.56791 -0.20739 0.44247 0.21748 -0.37907 26 3S 0.72249 -0.60365 -0.32481 1.28614 0.03628 27 3PX 0.02410 -0.63430 0.43075 0.04349 0.72126 28 3PY -0.00545 -0.36249 0.50464 -0.59659 0.87812 29 3PZ 0.55413 0.14315 -0.62705 -0.28885 0.78192 30 4XX -0.10932 0.07125 0.00233 -0.16089 -0.04529 31 4YY -0.19445 0.28269 0.11689 -0.07735 0.05218 32 4ZZ -0.13843 0.08450 0.07026 -0.19366 -0.03072 33 4XY -0.00371 0.03541 -0.02005 0.00323 0.02139 34 4XZ 0.01060 -0.00956 -0.04674 0.06011 0.00675 35 4YZ -0.00343 0.01120 0.02671 0.02747 -0.03945 36 4 H 1S 0.23449 -0.30697 -0.24198 0.21199 0.17374 37 2S -0.21933 0.28282 0.56387 -0.66151 0.71352 38 3PX 0.01839 -0.02697 0.05824 -0.04381 0.10561 39 3PY 0.00587 -0.09260 -0.03735 -0.01972 0.00264 40 3PZ 0.01703 -0.01194 0.01538 -0.04122 0.06232 21 22 23 24 25 V V V V V Eigenvalues -- 1.18329 1.31006 1.41256 1.44257 1.57302 1 1 O 1S -0.04186 -0.06707 -0.04117 0.00469 -0.00737 2 2S -0.74744 -0.96023 -0.47040 0.09403 -0.19730 3 2PX -0.31615 -0.02444 -0.04050 -0.01416 -0.03275 4 2PY 0.17502 0.19814 0.05086 -0.05300 0.05025 5 2PZ 0.14282 0.03096 -0.01644 -0.00659 0.02561 6 3S 1.64319 2.82284 1.52995 -0.15930 0.38920 7 3PX 0.98488 0.11749 0.23710 -0.07705 0.12215 8 3PY -0.05629 -1.18508 -0.70288 0.09675 -0.04358 9 3PZ -0.36767 -0.16165 -0.11926 0.06172 -0.21649 10 4XX -0.25042 -0.29329 -0.10141 0.27510 0.28277 11 4YY -0.32176 -0.31095 -0.15104 0.06245 -0.05717 12 4ZZ -0.07760 -0.20696 -0.14433 -0.25836 -0.35816 13 4XY 0.03672 -0.29237 0.39466 -0.03295 0.03656 14 4XZ 0.08823 0.12277 0.30877 0.04321 0.24476 15 4YZ 0.11286 0.01520 -0.02432 0.45211 -0.36332 16 2 H 1S -0.42323 -0.20838 -0.18495 0.06018 -0.13637 17 2S -0.62243 -0.14906 -0.11087 0.04236 -0.15282 18 3PX 0.04454 0.00858 0.03751 0.12021 0.10025 19 3PY -0.02440 -0.09242 0.20982 -0.13198 0.06556 20 3PZ -0.03188 -0.01855 0.10979 0.16113 0.20320 21 3 O 1S -0.04186 0.06707 0.04117 0.00469 -0.00737 22 2S -0.74744 0.96023 0.47040 0.09403 -0.19730 23 2PX 0.31615 -0.02444 -0.04050 0.01416 0.03275 24 2PY -0.17502 0.19814 0.05086 0.05300 -0.05025 25 2PZ 0.14282 -0.03096 0.01644 -0.00659 0.02561 26 3S 1.64319 -2.82284 -1.52995 -0.15930 0.38920 27 3PX -0.98488 0.11749 0.23710 0.07705 -0.12215 28 3PY 0.05629 -1.18508 -0.70288 -0.09675 0.04358 29 3PZ -0.36767 0.16165 0.11926 0.06172 -0.21649 30 4XX -0.25042 0.29329 0.10141 0.27510 0.28277 31 4YY -0.32176 0.31095 0.15104 0.06245 -0.05717 32 4ZZ -0.07760 0.20696 0.14433 -0.25836 -0.35816 33 4XY 0.03672 0.29237 -0.39466 -0.03295 0.03656 34 4XZ -0.08823 0.12277 0.30877 -0.04321 -0.24476 35 4YZ -0.11286 0.01520 -0.02432 -0.45211 0.36332 36 4 H 1S -0.42323 0.20838 0.18495 0.06018 -0.13637 37 2S -0.62243 0.14906 0.11087 0.04236 -0.15282 38 3PX -0.04454 0.00858 0.03751 -0.12021 -0.10025 39 3PY 0.02440 -0.09242 0.20982 0.13198 -0.06556 40 3PZ -0.03188 0.01855 -0.10979 0.16113 0.20320 26 27 28 29 30 V V V V V Eigenvalues -- 1.62617 1.95970 2.05146 2.19959 2.34653 1 1 O 1S -0.01792 0.02075 0.00991 0.01023 -0.02804 2 2S -0.23031 -0.34542 -0.14294 0.04163 -0.53644 3 2PX -0.03835 -0.01535 0.08246 0.03939 -0.14778 4 2PY 0.00936 0.34429 0.11009 0.01216 0.03432 5 2PZ 0.00506 -0.01116 0.03154 0.08357 0.11343 6 3S 0.70806 0.28562 0.02365 -0.23941 1.31337 7 3PX 0.20988 0.12960 -0.28804 0.01545 0.31944 8 3PY -0.23942 -0.19239 -0.22672 0.28510 -0.37273 9 3PZ 0.06059 -0.02354 -0.00174 -0.30517 -0.33208 10 4XX -0.44871 -0.21478 0.02382 0.00495 0.11044 11 4YY -0.07211 0.52822 0.03991 0.04674 -0.17318 12 4ZZ 0.34436 -0.39330 -0.08751 0.03290 -0.24913 13 4XY 0.17703 -0.06213 0.51329 0.26191 0.23564 14 4XZ -0.16924 -0.22357 -0.11978 0.06748 -0.46786 15 4YZ -0.00441 -0.06841 0.18651 0.60228 -0.12185 16 2 H 1S -0.11094 -0.05874 -0.00941 -0.01621 -0.65721 17 2S -0.12141 -0.06827 0.03970 -0.05513 0.04982 18 3PX -0.17910 0.02205 -0.10550 0.09435 -0.16612 19 3PY 0.05279 -0.10990 0.40144 -0.39350 -0.19923 20 3PZ -0.27064 -0.06279 0.06269 -0.05858 0.24669 21 3 O 1S 0.01792 0.02075 0.00991 -0.01023 0.02804 22 2S 0.23031 -0.34542 -0.14294 -0.04163 0.53644 23 2PX -0.03835 0.01535 -0.08246 0.03939 -0.14778 24 2PY 0.00936 -0.34429 -0.11009 0.01216 0.03432 25 2PZ -0.00506 -0.01116 0.03154 -0.08357 -0.11343 26 3S -0.70806 0.28562 0.02365 0.23941 -1.31337 27 3PX 0.20988 -0.12960 0.28804 0.01545 0.31944 28 3PY -0.23942 0.19239 0.22672 0.28510 -0.37273 29 3PZ -0.06059 -0.02354 -0.00174 0.30517 0.33208 30 4XX 0.44871 -0.21478 0.02382 -0.00495 -0.11044 31 4YY 0.07211 0.52822 0.03991 -0.04674 0.17318 32 4ZZ -0.34436 -0.39330 -0.08751 -0.03290 0.24913 33 4XY -0.17703 -0.06213 0.51329 -0.26191 -0.23564 34 4XZ -0.16924 0.22357 0.11978 0.06748 -0.46786 35 4YZ -0.00441 0.06841 -0.18651 0.60228 -0.12185 36 4 H 1S 0.11094 -0.05874 -0.00941 0.01621 0.65721 37 2S 0.12141 -0.06827 0.03970 0.05513 -0.04982 38 3PX -0.17910 -0.02205 0.10550 0.09435 -0.16612 39 3PY 0.05279 0.10990 -0.40144 -0.39350 -0.19923 40 3PZ 0.27064 -0.06279 0.06269 0.05858 -0.24669 31 32 33 34 35 V V V V V 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0.67589 -0.43573 -0.39219 -0.01374 36 37 38 39 40 V V V V V Eigenvalues -- 2.92479 3.33950 3.43252 3.54279 3.77101 1 1 O 1S -0.11991 -0.19021 -0.15705 -0.26018 -0.30623 2 2S -0.73568 0.11541 0.18828 0.14021 -0.00046 3 2PX 0.06727 0.27815 0.24999 -0.27219 -0.26112 4 2PY -0.04786 0.05402 0.14031 0.01954 0.04168 5 2PZ -0.04774 -0.14706 -0.16387 0.17463 0.15646 6 3S 3.29942 1.81912 1.53256 1.46903 2.75406 7 3PX 0.23465 0.66451 0.61621 -0.20507 -0.17303 8 3PY -1.88284 0.08180 0.32375 -0.17766 -0.73178 9 3PZ -0.17505 -0.36613 -0.40149 0.08508 0.12910 10 4XX -0.54327 -0.11457 0.14415 -1.27528 -1.41796 11 4YY 0.85084 -0.68898 -1.04517 -0.61943 -0.82755 12 4ZZ -0.82634 -0.57703 -0.39483 -0.99868 -1.12359 13 4XY 0.01289 0.04873 0.19153 -0.21377 -0.08544 14 4XZ -0.24374 -0.54169 -0.51741 0.36059 0.28306 15 4YZ 0.08655 -0.09662 -0.05538 0.10494 0.04158 16 2 H 1S -0.36461 -0.82868 -0.88940 0.72834 0.57247 17 2S -0.15586 -0.60149 -0.57214 -0.21318 -0.03465 18 3PX 0.15509 0.73046 0.70753 -0.55948 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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 -0.00119 0.02145 0.06778 0.00187 0.02438 17 2S 0.00098 -0.01271 0.02022 0.00062 0.00802 18 3PX -0.00042 0.00539 0.00093 0.00047 0.00448 19 3PY 0.00000 0.00004 0.00041 0.00121 0.00012 20 3PZ -0.00015 0.00200 0.00423 0.00014 0.00010 21 3 O 1S 0.00000 0.00001 0.00000 -0.00003 0.00000 22 2S 0.00001 -0.00088 0.00000 0.00282 0.00000 23 2PX 0.00000 0.00000 -0.00072 0.00000 0.00000 24 2PY -0.00003 0.00282 0.00000 0.03542 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00104 26 3S 0.00080 -0.01383 0.00000 -0.00315 0.00000 27 3PX 0.00000 0.00000 -0.00510 0.00000 0.00000 28 3PY -0.00005 0.00203 0.00000 0.05266 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00753 30 4XX 0.00000 -0.00006 0.00000 -0.00013 0.00000 31 4YY -0.00012 0.00339 0.00000 0.00719 0.00000 32 4ZZ 0.00000 -0.00004 0.00000 -0.00016 0.00000 33 4XY 0.00000 0.00000 0.00136 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 0.00153 36 4 H 1S 0.00000 -0.00009 -0.00023 -0.00028 -0.00012 37 2S -0.00004 0.00064 -0.00091 -0.00259 -0.00082 38 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 39 3PY 0.00000 0.00000 0.00001 0.00008 0.00001 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.71306 7 3PX 0.00000 0.27239 8 3PY 0.00000 0.00000 0.14367 9 3PZ 0.00000 0.00000 0.00000 0.39527 10 4XX -0.01230 0.00000 0.00000 0.00000 0.00246 11 4YY -0.00326 0.00000 0.00000 0.00000 -0.00011 12 4ZZ -0.00903 0.00000 0.00000 0.00000 0.00006 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 -0.00385 0.07479 0.00061 0.02687 0.00674 17 2S -0.06281 0.03612 0.00036 0.01473 0.00428 18 3PX 0.00368 0.00000 0.00017 0.00218 0.00001 19 3PY -0.00014 0.00019 0.00152 0.00005 0.00002 20 3PZ 0.00130 0.00207 0.00006 0.00228 0.00034 21 3 O 1S 0.00080 0.00000 -0.00005 0.00000 0.00000 22 2S -0.01383 0.00000 0.00203 0.00000 -0.00006 23 2PX 0.00000 -0.00510 0.00000 0.00000 0.00000 24 2PY -0.00315 0.00000 0.05266 0.00000 -0.00013 25 2PZ 0.00000 0.00000 0.00000 -0.00753 0.00000 26 3S -0.04375 0.00000 -0.02094 0.00000 -0.00079 27 3PX 0.00000 -0.01488 0.00000 0.00000 0.00000 28 3PY -0.02094 0.00000 0.05142 0.00000 -0.00053 29 3PZ 0.00000 0.00000 0.00000 -0.02374 0.00000 30 4XX -0.00079 0.00000 -0.00053 0.00000 0.00004 31 4YY 0.00408 0.00000 0.00734 0.00000 -0.00006 32 4ZZ -0.00002 0.00000 -0.00080 0.00000 0.00000 33 4XY 0.00000 0.00212 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 0.00276 0.00000 36 4 H 1S -0.00221 -0.00310 -0.00322 -0.00171 0.00006 37 2S 0.00284 -0.00366 -0.00658 -0.00321 0.00039 38 3PX -0.00006 0.00000 -0.00020 -0.00005 0.00000 39 3PY -0.00005 0.00011 0.00060 0.00009 0.00000 40 3PZ -0.00006 -0.00002 -0.00004 -0.00004 0.00000 11 12 13 14 15 11 4YY 0.00321 12 4ZZ -0.00016 0.00113 13 4XY 0.00000 0.00000 0.00108 14 4XZ 0.00000 0.00000 0.00000 0.00103 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 16 2 H 1S -0.00066 0.00136 -0.00015 0.00370 -0.00001 17 2S -0.00128 0.00193 -0.00002 0.00039 0.00000 18 3PX -0.00005 0.00011 0.00002 0.00019 -0.00001 19 3PY -0.00003 0.00000 0.00012 0.00002 0.00006 20 3PZ 0.00000 0.00003 -0.00001 0.00000 0.00000 21 3 O 1S -0.00012 0.00000 0.00000 0.00000 0.00000 22 2S 0.00339 -0.00004 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00136 0.00000 0.00000 24 2PY 0.00719 -0.00016 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00153 26 3S 0.00408 -0.00002 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00212 0.00000 0.00000 28 3PY 0.00734 -0.00080 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00276 30 4XX -0.00006 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 0.00012 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 0.00022 36 4 H 1S 0.00003 0.00000 0.00021 0.00000 0.00005 37 2S -0.00057 -0.00003 0.00025 0.00001 0.00004 38 3PX 0.00001 0.00000 0.00000 0.00000 0.00001 39 3PY 0.00003 0.00000 0.00000 0.00000 0.00001 40 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21212 17 2S 0.06870 0.06439 18 3PX 0.00000 0.00000 0.00147 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 21 3 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 22 2S -0.00009 0.00064 0.00000 0.00000 0.00000 23 2PX -0.00023 -0.00091 0.00000 0.00001 0.00000 24 2PY -0.00028 -0.00259 -0.00001 0.00008 0.00000 25 2PZ -0.00012 -0.00082 0.00000 0.00001 0.00000 26 3S -0.00221 0.00284 -0.00006 -0.00005 -0.00006 27 3PX -0.00310 -0.00366 0.00000 0.00011 -0.00002 28 3PY -0.00322 -0.00658 -0.00020 0.00060 -0.00004 29 3PZ -0.00171 -0.00321 -0.00005 0.00009 -0.00004 30 4XX 0.00006 0.00039 0.00000 0.00000 0.00000 31 4YY 0.00003 -0.00057 0.00001 0.00003 0.00000 32 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 33 4XY 0.00021 0.00025 0.00000 0.00000 0.00001 34 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 35 4YZ 0.00005 0.00004 0.00001 0.00001 0.00000 36 4 H 1S 0.00001 0.00039 0.00000 0.00000 0.00000 37 2S 0.00039 0.00041 -0.00001 -0.00003 0.00000 38 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00003 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 2.07821 22 2S -0.04359 0.53703 23 2PX 0.00000 0.00000 0.70333 24 2PY 0.00000 0.00000 0.00000 0.44151 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.82969 26 3S -0.04024 0.44078 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.21676 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12501 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.28543 30 4XX -0.00036 -0.00446 0.00000 0.00000 0.00000 31 4YY -0.00056 0.00153 0.00000 0.00000 0.00000 32 4ZZ -0.00035 -0.00562 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 -0.00119 0.02145 0.06778 0.00187 0.02438 37 2S 0.00098 -0.01271 0.02022 0.00062 0.00802 38 3PX -0.00042 0.00539 0.00093 0.00047 0.00448 39 3PY 0.00000 0.00004 0.00041 0.00121 0.00012 40 3PZ -0.00015 0.00200 0.00423 0.00014 0.00010 26 27 28 29 30 26 3S 0.71306 27 3PX 0.00000 0.27239 28 3PY 0.00000 0.00000 0.14367 29 3PZ 0.00000 0.00000 0.00000 0.39527 30 4XX -0.01230 0.00000 0.00000 0.00000 0.00246 31 4YY -0.00326 0.00000 0.00000 0.00000 -0.00011 32 4ZZ -0.00903 0.00000 0.00000 0.00000 0.00006 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 -0.00385 0.07479 0.00061 0.02687 0.00674 37 2S -0.06281 0.03612 0.00036 0.01473 0.00428 38 3PX 0.00368 0.00000 0.00017 0.00218 0.00001 39 3PY -0.00014 0.00019 0.00152 0.00005 0.00002 40 3PZ 0.00130 0.00207 0.00006 0.00228 0.00034 31 32 33 34 35 31 4YY 0.00321 32 4ZZ -0.00016 0.00113 33 4XY 0.00000 0.00000 0.00108 34 4XZ 0.00000 0.00000 0.00000 0.00103 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 36 4 H 1S -0.00066 0.00136 -0.00015 0.00370 -0.00001 37 2S -0.00128 0.00193 -0.00002 0.00039 0.00000 38 3PX -0.00005 0.00011 0.00002 0.00019 -0.00001 39 3PY -0.00003 0.00000 0.00012 0.00002 0.00006 40 3PZ 0.00000 0.00003 -0.00001 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21212 37 2S 0.06870 0.06439 38 3PX 0.00000 0.00000 0.00147 39 3PY 0.00000 0.00000 0.00000 0.00030 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 Gross orbital populations: 1 1 1 O 1S 1.99288 2 2S 0.93582 3 2PX 1.00805 4 2PY 0.66263 5 2PZ 1.14424 6 3S 0.95003 7 3PX 0.57778 8 3PY 0.35309 9 3PZ 0.69340 10 4XX -0.00442 11 4YY 0.02102 12 4ZZ -0.01166 13 4XY 0.00510 14 4XZ 0.00535 15 4YZ 0.00563 16 2 H 1S 0.49431 17 2S 0.13042 18 3PX 0.01830 19 3PY 0.00472 20 3PZ 0.01331 21 3 O 1S 1.99288 22 2S 0.93582 23 2PX 1.00805 24 2PY 0.66263 25 2PZ 1.14424 26 3S 0.95003 27 3PX 0.57778 28 3PY 0.35309 29 3PZ 0.69340 30 4XX -0.00442 31 4YY 0.02102 32 4ZZ -0.01166 33 4XY 0.00510 34 4XZ 0.00535 35 4YZ 0.00563 36 4 H 1S 0.49431 37 2S 0.13042 38 3PX 0.01830 39 3PY 0.00472 40 3PZ 0.01331 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023049 0.267605 0.072699 -0.024423 2 H 0.267605 0.416774 -0.024423 0.001115 3 O 0.072699 -0.024423 8.023049 0.267605 4 H -0.024423 0.001115 0.267605 0.416774 Mulliken charges: 1 1 O -0.338930 2 H 0.338930 3 O -0.338930 4 H 0.338930 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): = 65.8795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7613 Tot= 1.7613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1716 YY= -11.0286 ZZ= -11.5070 XY= 2.9813 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3975 YY= -0.4596 ZZ= -0.9379 XY= 2.9813 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0362 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3669 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7893 XYZ= -1.5320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4741 YYYY= -42.9737 ZZZZ= -9.5295 XXXY= 0.2438 XXXZ= 0.0000 YYYX= 0.8998 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8468 XXZZ= -2.9316 YYZZ= -9.3277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0612 N-N= 3.670556725145D+01 E-N=-4.316254660988D+02 KE= 1.503292343717D+02 Symmetry A KE= 7.697073213703D+01 Symmetry B KE= 7.335850223470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.202609 29.034410 2 O -19.202530 29.035831 3 O -1.110095 2.561919 4 O -0.893492 2.875927 5 O -0.521799 2.075747 6 O -0.487183 2.136227 7 O -0.411484 2.306179 8 O -0.317355 2.507111 9 O -0.269676 2.631266 10 V 0.024670 3.095648 11 V 0.071520 1.205446 12 V 0.118425 1.649689 13 V 0.744400 2.850092 14 V 0.757350 2.693031 15 V 0.812220 2.920665 16 V 0.837289 3.091301 17 V 0.900956 2.676840 18 V 0.949237 3.270403 19 V 0.975920 3.094365 20 V 1.016192 3.107124 21 V 1.183285 2.559809 22 V 1.310061 2.382212 23 V 1.412561 2.381100 24 V 1.442566 2.465909 25 V 1.573023 2.587493 26 V 1.626172 2.615017 27 V 1.959696 3.766904 28 V 2.051461 3.168348 29 V 2.199585 3.262766 30 V 2.346526 3.655335 31 V 2.362077 3.767525 32 V 2.613538 3.552969 33 V 2.654139 3.651733 34 V 2.698609 3.732900 35 V 2.874269 4.148206 36 V 2.924790 4.303821 37 V 3.339496 6.716861 38 V 3.432522 6.408633 39 V 3.542786 8.139975 40 V 3.771012 9.049326 Total kinetic energy from orbitals= 1.503292343717D+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: h2o2 optimization Storage needed: 5044 in NPA, 6551 in NBO ( 805306264 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.07013 2 O 1 S Val( 2S) 1.78880 -0.91337 3 O 1 S Ryd( 3S) 0.00276 1.42398 4 O 1 S Ryd( 4S) 0.00002 3.51902 5 O 1 px Val( 2p) 1.70940 -0.30817 6 O 1 px Ryd( 3p) 0.00135 0.96959 7 O 1 py Val( 2p) 1.07488 -0.26420 8 O 1 py Ryd( 3p) 0.00220 0.96874 9 O 1 pz Val( 2p) 1.89012 -0.31245 10 O 1 pz Ryd( 3p) 0.00114 0.92721 11 O 1 dxy Ryd( 3d) 0.00121 2.06727 12 O 1 dxz Ryd( 3d) 0.00145 2.29314 13 O 1 dyz Ryd( 3d) 0.00113 1.98373 14 O 1 dx2y2 Ryd( 3d) 0.00189 2.43509 15 O 1 dz2 Ryd( 3d) 0.00160 2.02328 16 H 2 S Val( 1S) 0.51710 0.12898 17 H 2 S Ryd( 2S) 0.00237 0.58925 18 H 2 px Ryd( 2p) 0.00118 2.80384 19 H 2 py Ryd( 2p) 0.00037 2.33298 20 H 2 pz Ryd( 2p) 0.00113 2.45726 21 O 3 S Cor( 1S) 1.99991 -19.07013 22 O 3 S Val( 2S) 1.78880 -0.91337 23 O 3 S Ryd( 3S) 0.00276 1.42398 24 O 3 S Ryd( 4S) 0.00002 3.51902 25 O 3 px Val( 2p) 1.70940 -0.30817 26 O 3 px Ryd( 3p) 0.00135 0.96959 27 O 3 py Val( 2p) 1.07488 -0.26420 28 O 3 py Ryd( 3p) 0.00220 0.96874 29 O 3 pz Val( 2p) 1.89012 -0.31245 30 O 3 pz Ryd( 3p) 0.00114 0.92721 31 O 3 dxy Ryd( 3d) 0.00121 2.06727 32 O 3 dxz Ryd( 3d) 0.00145 2.29314 33 O 3 dyz Ryd( 3d) 0.00113 1.98373 34 O 3 dx2y2 Ryd( 3d) 0.00189 2.43509 35 O 3 dz2 Ryd( 3d) 0.00160 2.02328 36 H 4 S Val( 1S) 0.51710 0.12898 37 H 4 S Ryd( 2S) 0.00237 0.58925 38 H 4 px Ryd( 2p) 0.00118 2.80384 39 H 4 py Ryd( 2p) 0.00037 2.33298 40 H 4 pz Ryd( 2p) 0.00113 2.45726 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.47787 1.99991 6.46319 0.01476 8.47787 H 2 0.47787 0.00000 0.51710 0.00504 0.52213 O 3 -0.47787 1.99991 6.46319 0.01476 8.47787 H 4 0.47787 0.00000 0.51710 0.00504 0.52213 ======================================================================= * Total * 0.00000 3.99982 13.96057 0.03960 18.00000 Natural Population -------------------------------------------------------- Core 3.99982 ( 99.9956% of 4) Valence 13.96057 ( 99.7184% of 14) Natural Minimal Basis 17.96040 ( 99.7800% of 18) Natural Rydberg Basis 0.03960 ( 0.2200% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 2 1S( 0.52) O 3 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 4 1S( 0.52) 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 17.97614 0.02386 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99982 ( 99.996% of 4) Valence Lewis 13.97632 ( 99.831% of 14) ================== ============================ Total Lewis 17.97614 ( 99.867% of 18) ----------------------------------------------------- Valence non-Lewis 0.01037 ( 0.058% of 18) Rydberg non-Lewis 0.01349 ( 0.075% of 18) ================== ============================ Total non-Lewis 0.02386 ( 0.133% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99656) BD ( 1) O 1 - H 2 ( 74.20%) 0.8614* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 0.7423 0.0095 0.1739 0.0235 -0.4460 -0.0064 -0.0025 -0.0268 0.0002 0.0164 -0.0053 ( 25.80%) 0.5079* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 -0.0367 -0.0064 0.0205 2. (1.99598) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 -0.0093 0.0172 0.9411 0.0355 0.0069 -0.0163 0.0129 0.0060 -0.0130 0.0330 0.0249 ( 50.00%) 0.7071* O 3 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 0.0093 -0.0172 -0.9411 -0.0355 0.0069 -0.0163 0.0129 -0.0060 0.0130 0.0330 0.0249 3. (1.99656) BD ( 1) O 3 - H 4 ( 74.20%) 0.8614* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 0.7423 0.0095 0.1739 0.0235 0.4460 0.0064 0.0025 -0.0268 0.0002 -0.0164 0.0053 ( 25.80%) 0.5079* H 4 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 -0.0367 -0.0064 -0.0205 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. (1.99879) LP ( 1) O 1 s( 60.56%)p 0.65( 39.41%)d 0.00( 0.03%) 0.0000 0.7780 0.0173 -0.0001 -0.5672 0.0115 0.2673 -0.0043 -0.0280 0.0017 0.0144 0.0035 -0.0035 -0.0080 0.0065 7. (1.99482) LP ( 2) O 1 s( 6.75%)p13.81( 93.17%)d 0.01( 0.08%) 0.0000 0.2597 0.0021 0.0004 0.3534 -0.0091 0.0883 -0.0046 0.8937 -0.0163 -0.0031 0.0122 -0.0126 0.0098 -0.0204 8. (1.99879) LP ( 1) O 3 s( 60.56%)p 0.65( 39.41%)d 0.00( 0.03%) 0.0000 0.7780 0.0173 -0.0001 0.5672 -0.0115 -0.2673 0.0043 -0.0280 0.0017 0.0144 -0.0035 0.0035 -0.0080 0.0065 9. (1.99482) LP ( 2) O 3 s( 6.75%)p13.81( 93.17%)d 0.01( 0.08%) 0.0000 0.2597 0.0021 0.0004 -0.3534 0.0091 -0.0883 0.0046 0.8937 -0.0163 -0.0031 -0.0122 0.0126 0.0098 -0.0204 10. (0.00152) RY*( 1) O 1 s( 20.02%)p 2.27( 45.48%)d 1.72( 34.50%) 0.0000 0.0021 0.4455 0.0414 0.0088 0.5738 -0.0151 0.2892 0.0068 0.2040 -0.5307 -0.0517 -0.0908 -0.2274 -0.0262 11. (0.00096) RY*( 2) O 1 s( 2.40%)p 9.19( 22.08%)d31.42( 75.51%) 0.0000 0.0058 0.1548 0.0064 0.0006 -0.0425 0.0040 -0.0866 -0.0024 -0.4599 -0.3177 0.1082 0.7956 0.0649 0.0725 12. (0.00015) RY*( 3) O 1 s( 10.17%)p 2.77( 28.11%)d 6.07( 61.73%) 0.0000 0.0020 0.3126 -0.0626 0.0149 0.4856 -0.0357 -0.0744 0.0088 0.1954 0.5787 0.0069 0.2501 0.4397 0.1629 13. (0.00001) RY*( 4) O 1 s( 0.09%)p99.99( 82.80%)d99.99( 17.11%) 14. (0.00000) RY*( 5) O 1 s( 65.82%)p 0.46( 30.00%)d 0.06( 4.17%) 15. (0.00000) RY*( 6) O 1 s( 1.30%)p54.76( 71.11%)d21.24( 27.59%) 16. (0.00000) RY*( 7) O 1 s( 0.01%)p 1.00( 0.80%)d99.99( 99.20%) 17. (0.00000) RY*( 8) O 1 s( 99.36%)p 0.00( 0.17%)d 0.00( 0.47%) 18. (0.00000) RY*( 9) O 1 s( 0.22%)p85.02( 18.48%)d99.99( 81.30%) 19. (0.00000) RY*(10) O 1 s( 0.48%)p 3.17( 1.52%)d99.99( 98.00%) 20. (0.00252) RY*( 1) H 2 s( 90.47%)p 0.11( 9.53%) 0.0025 0.9511 -0.1689 0.1276 -0.2248 21. (0.00107) RY*( 2) H 2 s( 7.60%)p12.16( 92.40%) 0.0022 0.2756 0.4883 0.0482 0.8266 22. (0.00047) RY*( 3) H 2 s( 1.67%)p58.97( 98.33%) 0.0199 0.1276 0.5039 -0.8020 -0.2936 23. (0.00003) RY*( 4) H 2 s( 0.45%)p99.99( 99.55%) 24. (0.00152) RY*( 1) O 3 s( 20.02%)p 2.27( 45.48%)d 1.72( 34.50%) 0.0000 0.0021 0.4455 0.0414 -0.0088 -0.5738 0.0151 -0.2892 0.0068 0.2040 -0.5307 0.0517 0.0908 -0.2274 -0.0262 25. (0.00096) RY*( 2) O 3 s( 2.40%)p 9.19( 22.08%)d31.42( 75.51%) 0.0000 0.0058 0.1548 0.0064 -0.0006 0.0425 -0.0040 0.0866 -0.0024 -0.4599 -0.3177 -0.1082 -0.7956 0.0649 0.0725 26. (0.00015) RY*( 3) O 3 s( 10.17%)p 2.77( 28.11%)d 6.07( 61.73%) 0.0000 0.0020 0.3126 -0.0626 -0.0149 -0.4856 0.0357 0.0744 0.0088 0.1954 0.5787 -0.0069 -0.2501 0.4397 0.1629 27. (0.00001) RY*( 4) O 3 s( 0.09%)p99.99( 82.80%)d99.99( 17.11%) 28. (0.00000) RY*( 5) O 3 s( 65.82%)p 0.46( 30.00%)d 0.06( 4.17%) 29. (0.00000) RY*( 6) O 3 s( 1.30%)p54.76( 71.11%)d21.24( 27.59%) 30. (0.00000) RY*( 7) O 3 s( 0.01%)p 1.00( 0.80%)d99.99( 99.20%) 31. (0.00000) RY*( 8) O 3 s( 99.36%)p 0.00( 0.17%)d 0.00( 0.47%) 32. (0.00000) RY*( 9) O 3 s( 0.22%)p85.02( 18.48%)d99.99( 81.30%) 33. (0.00000) RY*(10) O 3 s( 0.48%)p 3.17( 1.52%)d99.99( 98.00%) 34. (0.00252) RY*( 1) H 4 s( 90.47%)p 0.11( 9.53%) 0.0025 0.9511 0.1689 -0.1276 -0.2248 35. (0.00107) RY*( 2) H 4 s( 7.60%)p12.16( 92.40%) 0.0022 0.2756 -0.4883 -0.0482 0.8266 36. (0.00047) RY*( 3) H 4 s( 1.67%)p58.97( 98.33%) 0.0199 0.1276 -0.5039 0.8020 -0.2936 37. (0.00003) RY*( 4) H 4 s( 0.45%)p99.99( 99.55%) 38. (0.00399) BD*( 1) O 1 - H 2 ( 25.80%) 0.5079* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 -0.7423 -0.0095 -0.1739 -0.0235 0.4460 0.0064 0.0025 0.0268 -0.0002 -0.0164 0.0053 ( 74.20%) -0.8614* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 0.0367 0.0064 -0.0205 39. (0.00240) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 -0.0093 0.0172 0.9411 0.0355 0.0069 -0.0163 0.0129 0.0060 -0.0130 0.0330 0.0249 ( 50.00%) -0.7071* O 3 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 0.0093 -0.0172 -0.9411 -0.0355 0.0069 -0.0163 0.0129 -0.0060 0.0130 0.0330 0.0249 40. (0.00399) BD*( 1) O 3 - H 4 ( 25.80%) 0.5079* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 -0.7423 -0.0095 -0.1739 -0.0235 -0.4460 -0.0064 -0.0025 0.0268 -0.0002 0.0164 -0.0053 ( 74.20%) -0.8614* H 4 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 0.0367 0.0064 0.0205 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 2 120.3 11.3 120.2 14.7 2.9 -- -- -- 3. BD ( 1) O 3 - H 4 120.3 191.3 120.2 194.7 2.9 -- -- -- 6. LP ( 1) O 1 -- -- 92.4 154.7 -- -- -- -- 7. LP ( 2) O 1 -- -- 22.0 13.7 -- -- -- -- 8. LP ( 1) O 3 -- -- 92.4 334.7 -- -- -- -- 9. LP ( 2) O 3 -- -- 22.0 193.7 -- -- -- -- 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 1.31 2.18 0.048 1. BD ( 1) O 1 - H 2 / 39. BD*( 1) O 1 - O 3 0.63 0.81 0.020 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 0.73 1.18 0.026 2. BD ( 1) O 1 - O 3 / 20. RY*( 1) H 2 0.76 1.46 0.030 2. BD ( 1) O 1 - O 3 / 34. RY*( 1) H 4 0.76 1.46 0.030 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.31 2.18 0.048 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 0.73 1.18 0.026 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 0.63 0.81 0.020 7. LP ( 2) O 1 / 20. RY*( 1) H 2 0.76 1.10 0.026 7. LP ( 2) O 1 / 21. RY*( 2) H 2 1.58 2.49 0.056 7. LP ( 2) O 1 / 25. RY*( 2) O 3 1.06 2.08 0.042 7. LP ( 2) O 1 / 40. BD*( 1) O 3 - H 4 1.02 0.81 0.026 9. LP ( 2) O 3 / 11. RY*( 2) O 1 1.06 2.08 0.042 9. LP ( 2) O 3 / 34. RY*( 1) H 4 0.76 1.10 0.026 9. LP ( 2) O 3 / 35. RY*( 2) H 4 1.58 2.49 0.056 9. LP ( 2) O 3 / 38. BD*( 1) O 1 - H 2 1.02 0.81 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99656 -0.73048 24(v),40(v),39(g) 2. BD ( 1) O 1 - O 3 1.99598 -0.71486 20(v),34(v) 3. BD ( 1) O 3 - H 4 1.99656 -0.73048 10(v),38(v),39(g) 4. CR ( 1) O 1 1.99991 -19.06997 5. CR ( 1) O 3 1.99991 -19.06997 6. LP ( 1) O 1 1.99879 -0.68454 7. LP ( 2) O 1 1.99482 -0.35701 21(v),25(v),40(v),20(v) 8. LP ( 1) O 3 1.99879 -0.68454 9. LP ( 2) O 3 1.99482 -0.35701 35(v),11(v),38(v),34(v) 10. RY*( 1) O 1 0.00152 1.45174 11. RY*( 2) O 1 0.00096 1.72603 12. RY*( 3) O 1 0.00015 1.70529 13. RY*( 4) O 1 0.00001 1.14975 14. RY*( 5) O 1 0.00000 1.37044 15. RY*( 6) O 1 0.00000 1.33316 16. RY*( 7) O 1 0.00000 2.29278 17. RY*( 8) O 1 0.00000 3.52714 18. RY*( 9) O 1 0.00000 2.01910 19. RY*( 10) O 1 0.00000 2.02544 20. RY*( 1) H 2 0.00252 0.74576 21. RY*( 2) H 2 0.00107 2.13741 22. RY*( 3) H 2 0.00047 2.43675 23. RY*( 4) H 2 0.00003 2.84499 24. RY*( 1) O 3 0.00152 1.45174 25. RY*( 2) O 3 0.00096 1.72603 26. RY*( 3) O 3 0.00015 1.70529 27. RY*( 4) O 3 0.00001 1.14975 28. RY*( 5) O 3 0.00000 1.37044 29. RY*( 6) O 3 0.00000 1.33316 30. RY*( 7) O 3 0.00000 2.29278 31. RY*( 8) O 3 0.00000 3.52714 32. RY*( 9) O 3 0.00000 2.01910 33. RY*( 10) O 3 0.00000 2.02544 34. RY*( 1) H 4 0.00252 0.74576 35. RY*( 2) H 4 0.00107 2.13741 36. RY*( 3) H 4 0.00047 2.43675 37. RY*( 4) H 4 0.00003 2.84499 38. BD*( 1) O 1 - H 2 0.00399 0.44963 39. BD*( 1) O 1 - O 3 0.00240 0.07815 40. BD*( 1) O 3 - H 4 0.00399 0.44963 ------------------------------- Total Lewis 17.97614 ( 99.8674%) Valence non-Lewis 0.01037 ( 0.0576%) Rydberg non-Lewis 0.01349 ( 0.0749%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|6-31G(d,p)|H2O2|THL3318 |21-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||h2o2 optimization||0,1|O,-0.7086259811 ,-0.1661780237,0.2452054475|H,-1.0567699069,0.5961914618,-0.2444235421 |O,0.7086259811,0.1661780237,0.2452054475|H,1.0567699069,-0.5961914618 ,-0.2444235421||Version=EM64W-G09RevD.01|State=1-A|HF=-151.5431914|RMS D=3.704e-009|RMSF=2.462e-005|Dipole=0.,0.,-0.6929576|Quadrupole=0.7157 044,-0.0183795,-0.6973249,-2.2923688,0.,0.|PG=C02 [X(H2O2)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 14:50:12 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" ----------------- h2o2 optimization ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.7086259811,-0.1661780237,0.2452054475 H,0,-1.0567699069,0.5961914618,-0.2444235421 O,0,0.7086259811,0.1661780237,0.2452054475 H,0,1.0567699069,-0.5961914618,-0.2444235421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9706 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4557 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9706 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.7806 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 99.7806 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -118.422 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.708626 -0.166178 0.245205 2 1 0 -1.056770 0.596191 -0.244424 3 8 0 0.708626 0.166178 0.245205 4 1 0 1.056770 -0.596191 -0.244424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970643 0.000000 3 O 1.455700 1.881826 0.000000 4 H 1.881826 2.426691 0.970643 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.727850 0.054403 2 1 0 0.821719 0.892740 -0.435226 3 8 0 0.000000 -0.727850 0.054403 4 1 0 -0.821719 -0.892740 -0.435226 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1555941 26.4120812 25.3773430 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 20 symmetry adapted basis functions of B symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7055672514 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= 7.80D-03 NBF= 20 20 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 20 Initial guess from the checkpoint file: "H:\1styearlab\thl3318_h2o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1225574. 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) = -151.543191384 A.U. after 1 cycles NFock= 1 Conv=0.67D-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=1199981. 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= 9.44D+00 2.02D+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= 1.20D+00 3.36D-01. 9 vectors produced by pass 2 Test12= 3.10D-15 1.11D-08 XBig12= 2.02D-02 4.09D-02. 9 vectors produced by pass 3 Test12= 3.10D-15 1.11D-08 XBig12= 1.09D-04 3.59D-03. 9 vectors produced by pass 4 Test12= 3.10D-15 1.11D-08 XBig12= 2.25D-07 1.09D-04. 7 vectors produced by pass 5 Test12= 3.10D-15 1.11D-08 XBig12= 1.52D-10 3.08D-06. 3 vectors produced by pass 6 Test12= 3.10D-15 1.11D-08 XBig12= 8.45D-14 6.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 9.97 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 (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20261 -19.20253 -1.11009 -0.89349 -0.52180 Alpha occ. eigenvalues -- -0.48718 -0.41148 -0.31735 -0.26968 Alpha virt. eigenvalues -- 0.02467 0.07152 0.11842 0.74440 0.75735 Alpha virt. eigenvalues -- 0.81222 0.83729 0.90096 0.94924 0.97592 Alpha virt. eigenvalues -- 1.01619 1.18329 1.31006 1.41256 1.44257 Alpha virt. eigenvalues -- 1.57302 1.62617 1.95970 2.05146 2.19959 Alpha virt. eigenvalues -- 2.34653 2.36208 2.61354 2.65414 2.69861 Alpha virt. eigenvalues -- 2.87427 2.92479 3.33950 3.43252 3.54279 Alpha virt. eigenvalues -- 3.77101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20261 -19.20253 -1.11009 -0.89349 -0.52180 1 1 O 1S 0.70211 0.70211 -0.14956 -0.15179 0.00527 2 2S 0.01859 0.01846 0.33672 0.34717 -0.01035 3 2PX 0.00062 0.00056 0.04427 0.09764 0.17784 4 2PY -0.00068 -0.00028 -0.09384 0.06557 0.31915 5 2PZ -0.00038 -0.00040 -0.03346 -0.05170 -0.20122 6 3S 0.00648 0.00721 0.27439 0.36069 -0.03324 7 3PX 0.00016 0.00009 0.01174 0.03576 0.08592 8 3PY 0.00024 0.00001 -0.03514 0.01804 0.16706 9 3PZ -0.00018 0.00006 -0.01365 -0.02045 -0.10648 10 4XX -0.00520 -0.00532 -0.00348 0.00329 0.01460 11 4YY -0.00520 -0.00576 0.02158 -0.01043 -0.02545 12 4ZZ -0.00532 -0.00536 -0.00670 -0.00227 0.01111 13 4XY 0.00001 0.00004 -0.00030 0.00006 0.01009 14 4XZ -0.00012 -0.00005 -0.00250 -0.00596 -0.01108 15 4YZ -0.00002 -0.00003 0.00293 -0.00217 0.00152 16 2 H 1S 0.00006 0.00015 0.09588 0.14510 0.17911 17 2S -0.00111 -0.00072 0.00275 0.02213 0.10592 18 3PX 0.00027 0.00015 -0.01353 -0.01710 -0.01128 19 3PY 0.00014 -0.00002 -0.00372 -0.00180 0.00524 20 3PZ -0.00015 -0.00010 0.00803 0.01024 0.00360 21 3 O 1S 0.70211 -0.70211 -0.14956 0.15179 0.00527 22 2S 0.01859 -0.01846 0.33672 -0.34717 -0.01035 23 2PX -0.00062 0.00056 -0.04427 0.09764 -0.17784 24 2PY 0.00068 -0.00028 0.09384 0.06557 -0.31915 25 2PZ -0.00038 0.00040 -0.03346 0.05170 -0.20122 26 3S 0.00648 -0.00721 0.27439 -0.36069 -0.03324 27 3PX -0.00016 0.00009 -0.01174 0.03576 -0.08592 28 3PY -0.00024 0.00001 0.03514 0.01804 -0.16706 29 3PZ -0.00018 -0.00006 -0.01365 0.02045 -0.10648 30 4XX -0.00520 0.00532 -0.00348 -0.00329 0.01460 31 4YY -0.00520 0.00576 0.02158 0.01043 -0.02545 32 4ZZ -0.00532 0.00536 -0.00670 0.00227 0.01111 33 4XY 0.00001 -0.00004 -0.00030 -0.00006 0.01009 34 4XZ 0.00012 -0.00005 0.00250 -0.00596 0.01108 35 4YZ 0.00002 -0.00003 -0.00293 -0.00217 -0.00152 36 4 H 1S 0.00006 -0.00015 0.09588 -0.14510 0.17911 37 2S -0.00111 0.00072 0.00275 -0.02213 0.10592 38 3PX -0.00027 0.00015 0.01353 -0.01710 0.01128 39 3PY -0.00014 -0.00002 0.00372 -0.00180 -0.00524 40 3PZ -0.00015 0.00010 0.00803 -0.01024 0.00360 6 7 8 9 10 O O O O V Eigenvalues -- -0.48718 -0.41148 -0.31735 -0.26968 0.02467 1 1 O 1S 0.06542 -0.04467 0.03337 -0.01912 -0.07494 2 2S -0.14029 0.09217 -0.06117 0.04358 0.16554 3 2PX 0.36543 -0.04465 0.39381 0.13390 0.06458 4 2PY -0.03881 0.28956 -0.14233 0.01341 -0.46732 5 2PZ -0.07735 0.32322 0.20011 0.46911 -0.04314 6 3S -0.26608 0.19832 -0.17921 0.08777 0.61854 7 3PX 0.20765 -0.01900 0.26561 0.11561 0.13020 8 3PY -0.03339 0.18005 -0.09264 0.01570 -0.51367 9 3PZ -0.03008 0.21604 0.15537 0.33761 -0.07252 10 4XX 0.01828 -0.00002 0.02355 0.00698 -0.00047 11 4YY 0.00283 -0.01575 0.00822 0.00097 -0.02983 12 4ZZ 0.00413 -0.00951 -0.00485 -0.01418 -0.00549 13 4XY -0.01846 0.00697 0.00082 -0.00691 -0.01448 14 4XZ -0.01112 0.00907 -0.00378 0.01139 -0.00451 15 4YZ -0.00034 -0.02023 -0.00707 0.00460 0.00896 16 2 H 1S 0.15134 -0.05189 0.11371 -0.07217 -0.03867 17 2S 0.10772 -0.02769 0.06822 -0.05873 -0.42157 18 3PX -0.00218 0.00256 0.00471 0.00993 -0.00049 19 3PY -0.00490 0.00855 -0.00276 -0.00096 -0.01689 20 3PZ 0.00524 0.00766 0.01125 0.01219 0.00011 21 3 O 1S -0.06542 -0.04467 0.03337 0.01912 0.07494 22 2S 0.14029 0.09217 -0.06117 -0.04358 -0.16554 23 2PX 0.36543 0.04465 -0.39381 0.13390 0.06458 24 2PY -0.03881 -0.28956 0.14233 0.01341 -0.46732 25 2PZ 0.07735 0.32322 0.20011 -0.46911 0.04314 26 3S 0.26608 0.19832 -0.17921 -0.08777 -0.61854 27 3PX 0.20765 0.01900 -0.26561 0.11561 0.13020 28 3PY -0.03339 -0.18005 0.09264 0.01570 -0.51367 29 3PZ 0.03008 0.21604 0.15537 -0.33761 0.07252 30 4XX -0.01828 -0.00002 0.02355 -0.00698 0.00047 31 4YY -0.00283 -0.01575 0.00822 -0.00097 0.02983 32 4ZZ -0.00413 -0.00951 -0.00485 0.01418 0.00549 33 4XY 0.01846 0.00697 0.00082 0.00691 0.01448 34 4XZ -0.01112 -0.00907 0.00378 0.01139 -0.00451 35 4YZ -0.00034 0.02023 0.00707 0.00460 0.00896 36 4 H 1S -0.15134 -0.05189 0.11371 0.07217 0.03867 37 2S -0.10772 -0.02769 0.06822 0.05873 0.42157 38 3PX -0.00218 -0.00256 -0.00471 0.00993 -0.00049 39 3PY -0.00490 -0.00855 0.00276 -0.00096 -0.01689 40 3PZ -0.00524 0.00766 0.01125 -0.01219 -0.00011 11 12 13 14 15 V V V V V Eigenvalues -- 0.07152 0.11842 0.74440 0.75735 0.81222 1 1 O 1S 0.05895 0.01744 -0.01229 -0.00971 0.01430 2 2S -0.08980 0.02467 -0.09044 0.14352 -0.42725 3 2PX -0.18758 -0.20877 0.41616 0.18956 0.32452 4 2PY -0.06268 -0.26247 -0.07974 -0.30136 -0.36550 5 2PZ 0.11798 0.12332 -0.14828 -0.22567 0.14484 6 3S -0.69359 -0.42405 0.05435 -0.59033 0.46080 7 3PX -0.33195 -0.33873 -0.32533 -0.10985 -0.32837 8 3PY -0.07924 -0.32896 0.13818 0.66282 0.67423 9 3PZ 0.19874 0.20136 0.10405 0.15304 -0.11195 10 4XX 0.02073 0.02089 -0.17419 -0.06803 -0.08081 11 4YY 0.01940 0.01641 0.00184 -0.02806 -0.21884 12 4ZZ 0.02493 0.02560 -0.04448 0.03666 -0.11887 13 4XY -0.00087 0.00271 -0.02277 -0.06740 0.03306 14 4XZ 0.01007 0.00158 0.12192 0.12511 -0.04755 15 4YZ -0.00262 0.00401 0.04362 0.01058 -0.00757 16 2 H 1S 0.09633 0.11956 -0.56621 -0.59433 0.33729 17 2S 1.03580 1.03996 0.59514 0.62789 -0.38243 18 3PX 0.00474 0.00559 -0.12541 -0.09690 0.01368 19 3PY -0.00308 -0.00458 -0.04080 -0.04132 0.01956 20 3PZ -0.00250 -0.00410 0.07827 0.05578 -0.00771 21 3 O 1S 0.05895 -0.01744 -0.01229 0.00971 -0.01430 22 2S -0.08980 -0.02467 -0.09044 -0.14352 0.42725 23 2PX 0.18758 -0.20877 -0.41616 0.18956 0.32452 24 2PY 0.06268 -0.26247 0.07974 -0.30136 -0.36550 25 2PZ 0.11798 -0.12332 -0.14828 0.22567 -0.14484 26 3S -0.69359 0.42405 0.05435 0.59033 -0.46080 27 3PX 0.33195 -0.33873 0.32533 -0.10985 -0.32837 28 3PY 0.07924 -0.32896 -0.13818 0.66282 0.67423 29 3PZ 0.19874 -0.20136 0.10405 -0.15304 0.11195 30 4XX 0.02073 -0.02089 -0.17419 0.06803 0.08081 31 4YY 0.01940 -0.01641 0.00184 0.02806 0.21884 32 4ZZ 0.02493 -0.02560 -0.04448 -0.03666 0.11887 33 4XY -0.00087 -0.00271 -0.02277 0.06740 -0.03306 34 4XZ -0.01007 0.00158 -0.12192 0.12511 -0.04755 35 4YZ 0.00262 0.00401 -0.04362 0.01058 -0.00757 36 4 H 1S 0.09633 -0.11956 -0.56621 0.59433 -0.33729 37 2S 1.03580 -1.03996 0.59514 -0.62789 0.38243 38 3PX -0.00474 0.00559 0.12541 -0.09690 0.01368 39 3PY 0.00308 -0.00458 0.04080 -0.04132 0.01956 40 3PZ -0.00250 0.00410 0.07827 -0.05578 0.00771 16 17 18 19 20 V V V V V Eigenvalues -- 0.83729 0.90096 0.94924 0.97592 1.01619 1 1 O 1S -0.00591 0.01398 0.00886 -0.00550 0.00161 2 2S -0.43330 0.38887 -0.24472 -0.56073 -0.01665 3 2PX -0.07681 -0.32813 -0.37159 0.07138 -0.38620 4 2PY -0.02356 -0.32191 -0.18931 -0.49411 -0.26960 5 2PZ -0.56791 -0.20739 -0.44247 0.21748 0.37907 6 3S 0.72249 -0.60365 0.32481 1.28614 -0.03628 7 3PX -0.02410 0.63430 0.43075 -0.04349 0.72126 8 3PY 0.00545 0.36249 0.50464 0.59659 0.87812 9 3PZ 0.55413 0.14315 0.62705 -0.28885 -0.78192 10 4XX -0.10932 0.07125 -0.00233 -0.16089 0.04529 11 4YY -0.19445 0.28269 -0.11689 -0.07735 -0.05218 12 4ZZ -0.13843 0.08450 -0.07026 -0.19366 0.03072 13 4XY -0.00371 0.03541 0.02005 0.00323 -0.02139 14 4XZ -0.01060 0.00956 -0.04674 -0.06011 0.00675 15 4YZ 0.00343 -0.01120 0.02671 -0.02747 -0.03945 16 2 H 1S 0.23449 -0.30697 0.24198 0.21199 -0.17374 17 2S -0.21933 0.28282 -0.56387 -0.66151 -0.71352 18 3PX -0.01839 0.02697 0.05824 0.04381 0.10561 19 3PY -0.00587 0.09260 -0.03735 0.01972 0.00264 20 3PZ 0.01703 -0.01194 -0.01538 -0.04122 -0.06232 21 3 O 1S -0.00591 0.01398 -0.00886 -0.00550 -0.00161 22 2S -0.43330 0.38887 0.24472 -0.56073 0.01665 23 2PX 0.07681 0.32813 -0.37159 -0.07138 -0.38620 24 2PY 0.02356 0.32191 -0.18931 0.49411 -0.26960 25 2PZ -0.56791 -0.20739 0.44247 0.21748 -0.37907 26 3S 0.72249 -0.60365 -0.32481 1.28614 0.03628 27 3PX 0.02410 -0.63430 0.43075 0.04349 0.72126 28 3PY -0.00545 -0.36249 0.50464 -0.59659 0.87812 29 3PZ 0.55413 0.14315 -0.62705 -0.28885 0.78192 30 4XX -0.10932 0.07125 0.00233 -0.16089 -0.04529 31 4YY -0.19445 0.28269 0.11689 -0.07735 0.05218 32 4ZZ -0.13843 0.08450 0.07026 -0.19366 -0.03072 33 4XY -0.00371 0.03541 -0.02005 0.00323 0.02139 34 4XZ 0.01060 -0.00956 -0.04674 0.06011 0.00675 35 4YZ -0.00343 0.01120 0.02671 0.02747 -0.03945 36 4 H 1S 0.23449 -0.30697 -0.24198 0.21199 0.17374 37 2S -0.21933 0.28282 0.56387 -0.66151 0.71352 38 3PX 0.01839 -0.02697 0.05824 -0.04381 0.10561 39 3PY 0.00587 -0.09260 -0.03735 -0.01972 0.00264 40 3PZ 0.01703 -0.01194 0.01538 -0.04122 0.06232 21 22 23 24 25 V V V V V Eigenvalues -- 1.18329 1.31006 1.41256 1.44257 1.57302 1 1 O 1S -0.04186 -0.06707 -0.04117 0.00469 -0.00737 2 2S -0.74744 -0.96023 -0.47040 0.09403 -0.19730 3 2PX -0.31615 -0.02444 -0.04050 -0.01416 -0.03275 4 2PY 0.17502 0.19814 0.05086 -0.05300 0.05025 5 2PZ 0.14282 0.03096 -0.01644 -0.00659 0.02561 6 3S 1.64319 2.82284 1.52995 -0.15930 0.38920 7 3PX 0.98488 0.11749 0.23710 -0.07705 0.12215 8 3PY -0.05629 -1.18508 -0.70288 0.09675 -0.04358 9 3PZ -0.36767 -0.16165 -0.11926 0.06172 -0.21649 10 4XX -0.25042 -0.29329 -0.10141 0.27510 0.28277 11 4YY -0.32176 -0.31095 -0.15104 0.06245 -0.05717 12 4ZZ -0.07760 -0.20696 -0.14433 -0.25836 -0.35816 13 4XY 0.03672 -0.29237 0.39466 -0.03295 0.03656 14 4XZ 0.08823 0.12277 0.30877 0.04321 0.24476 15 4YZ 0.11286 0.01520 -0.02432 0.45211 -0.36332 16 2 H 1S -0.42323 -0.20838 -0.18495 0.06018 -0.13637 17 2S -0.62243 -0.14906 -0.11087 0.04236 -0.15282 18 3PX 0.04454 0.00858 0.03751 0.12021 0.10025 19 3PY -0.02440 -0.09242 0.20982 -0.13198 0.06556 20 3PZ -0.03188 -0.01855 0.10979 0.16113 0.20320 21 3 O 1S -0.04186 0.06707 0.04117 0.00469 -0.00737 22 2S -0.74744 0.96023 0.47040 0.09403 -0.19730 23 2PX 0.31615 -0.02444 -0.04050 0.01416 0.03275 24 2PY -0.17502 0.19814 0.05086 0.05300 -0.05025 25 2PZ 0.14282 -0.03096 0.01644 -0.00659 0.02561 26 3S 1.64319 -2.82284 -1.52995 -0.15930 0.38920 27 3PX -0.98488 0.11749 0.23710 0.07705 -0.12215 28 3PY 0.05629 -1.18508 -0.70288 -0.09675 0.04358 29 3PZ -0.36767 0.16165 0.11926 0.06172 -0.21649 30 4XX -0.25042 0.29329 0.10141 0.27510 0.28277 31 4YY -0.32176 0.31095 0.15104 0.06245 -0.05717 32 4ZZ -0.07760 0.20696 0.14433 -0.25836 -0.35816 33 4XY 0.03672 0.29237 -0.39466 -0.03295 0.03656 34 4XZ -0.08823 0.12277 0.30877 -0.04321 -0.24476 35 4YZ -0.11286 0.01520 -0.02432 -0.45211 0.36332 36 4 H 1S -0.42323 0.20838 0.18495 0.06018 -0.13637 37 2S -0.62243 0.14906 0.11087 0.04236 -0.15282 38 3PX -0.04454 0.00858 0.03751 -0.12021 -0.10025 39 3PY 0.02440 -0.09242 0.20982 0.13198 -0.06556 40 3PZ -0.03188 0.01855 -0.10979 0.16113 0.20320 26 27 28 29 30 V V V V V Eigenvalues -- 1.62617 1.95970 2.05146 2.19959 2.34653 1 1 O 1S -0.01792 0.02075 0.00991 0.01023 -0.02804 2 2S -0.23031 -0.34542 -0.14294 0.04163 -0.53644 3 2PX -0.03835 -0.01535 0.08246 0.03939 -0.14778 4 2PY 0.00936 0.34429 0.11009 0.01216 0.03432 5 2PZ 0.00506 -0.01116 0.03154 0.08357 0.11343 6 3S 0.70806 0.28562 0.02365 -0.23941 1.31337 7 3PX 0.20988 0.12960 -0.28804 0.01545 0.31944 8 3PY -0.23942 -0.19239 -0.22672 0.28510 -0.37273 9 3PZ 0.06059 -0.02354 -0.00174 -0.30517 -0.33208 10 4XX -0.44871 -0.21478 0.02382 0.00495 0.11044 11 4YY -0.07211 0.52822 0.03991 0.04674 -0.17318 12 4ZZ 0.34436 -0.39330 -0.08751 0.03290 -0.24913 13 4XY 0.17703 -0.06213 0.51329 0.26191 0.23564 14 4XZ -0.16924 -0.22357 -0.11978 0.06748 -0.46786 15 4YZ -0.00441 -0.06841 0.18651 0.60228 -0.12185 16 2 H 1S -0.11094 -0.05874 -0.00941 -0.01621 -0.65721 17 2S -0.12141 -0.06827 0.03970 -0.05513 0.04982 18 3PX -0.17910 0.02205 -0.10550 0.09435 -0.16612 19 3PY 0.05279 -0.10990 0.40144 -0.39350 -0.19923 20 3PZ -0.27064 -0.06279 0.06269 -0.05858 0.24669 21 3 O 1S 0.01792 0.02075 0.00991 -0.01023 0.02804 22 2S 0.23031 -0.34542 -0.14294 -0.04163 0.53644 23 2PX -0.03835 0.01535 -0.08246 0.03939 -0.14778 24 2PY 0.00936 -0.34429 -0.11009 0.01216 0.03432 25 2PZ -0.00506 -0.01116 0.03154 -0.08357 -0.11343 26 3S -0.70806 0.28562 0.02365 0.23941 -1.31337 27 3PX 0.20988 -0.12960 0.28804 0.01545 0.31944 28 3PY -0.23942 0.19239 0.22672 0.28510 -0.37273 29 3PZ -0.06059 -0.02354 -0.00174 0.30517 0.33208 30 4XX 0.44871 -0.21478 0.02382 -0.00495 -0.11044 31 4YY 0.07211 0.52822 0.03991 -0.04674 0.17318 32 4ZZ -0.34436 -0.39330 -0.08751 -0.03290 0.24913 33 4XY -0.17703 -0.06213 0.51329 -0.26191 -0.23564 34 4XZ -0.16924 0.22357 0.11978 0.06748 -0.46786 35 4YZ -0.00441 0.06841 -0.18651 0.60228 -0.12185 36 4 H 1S 0.11094 -0.05874 -0.00941 0.01621 0.65721 37 2S 0.12141 -0.06827 0.03970 0.05513 -0.04982 38 3PX -0.17910 -0.02205 0.10550 0.09435 -0.16612 39 3PY 0.05279 0.10990 -0.40144 -0.39350 -0.19923 40 3PZ 0.27064 -0.06279 0.06269 0.05858 -0.24669 31 32 33 34 35 V V V V V Eigenvalues -- 2.36208 2.61354 2.65414 2.69861 2.87427 1 1 O 1S 0.03621 -0.00114 -0.00167 -0.00867 -0.04676 2 2S 0.11519 -0.03747 0.07731 -0.07181 0.18956 3 2PX 0.21309 -0.04295 0.07841 -0.06747 0.01001 4 2PY 0.11627 -0.00637 0.00054 0.00184 -0.06970 5 2PZ -0.09500 0.02478 -0.04169 0.05255 -0.01648 6 3S -0.44192 0.02747 -0.09831 0.26697 0.12849 7 3PX -0.52000 -0.09194 -0.12305 0.03376 -0.30143 8 3PY -0.15203 -0.00587 0.09971 -0.22823 0.21729 9 3PZ 0.14271 -0.16769 -0.08960 -0.32640 0.05452 10 4XX -0.24695 -0.38811 -0.48333 -0.13071 -0.30195 11 4YY 0.30012 -0.01664 0.13458 -0.19255 -0.03088 12 4ZZ 0.26625 0.35945 0.39946 0.22049 -0.10103 13 4XY -0.02273 -0.05161 0.07452 -0.24562 0.71751 14 4XZ 0.45359 -0.33541 -0.13194 -0.24207 0.12916 15 4YZ 0.10456 -0.08324 -0.27970 0.53641 -0.14460 16 2 H 1S 0.57430 -0.03730 0.07343 -0.10000 0.17356 17 2S -0.06849 0.02665 -0.05410 0.01881 -0.01403 18 3PX 0.32792 0.28559 0.48874 0.03255 0.10383 19 3PY 0.17739 0.00734 -0.25586 0.52576 -0.63580 20 3PZ -0.02771 0.67589 0.43573 0.39219 -0.01374 21 3 O 1S 0.03621 -0.00114 0.00167 0.00867 -0.04676 22 2S 0.11519 -0.03747 -0.07731 0.07181 0.18956 23 2PX -0.21309 0.04295 0.07841 -0.06747 -0.01001 24 2PY -0.11627 0.00637 0.00054 0.00184 0.06970 25 2PZ -0.09500 0.02478 0.04169 -0.05255 -0.01648 26 3S -0.44192 0.02747 0.09831 -0.26697 0.12849 27 3PX 0.52000 0.09194 -0.12305 0.03376 0.30143 28 3PY 0.15203 0.00587 0.09971 -0.22823 -0.21729 29 3PZ 0.14271 -0.16769 0.08960 0.32640 0.05452 30 4XX -0.24695 -0.38811 0.48333 0.13071 -0.30195 31 4YY 0.30012 -0.01664 -0.13458 0.19255 -0.03088 32 4ZZ 0.26625 0.35945 -0.39946 -0.22049 -0.10103 33 4XY -0.02273 -0.05161 -0.07452 0.24562 0.71751 34 4XZ -0.45359 0.33541 -0.13194 -0.24207 -0.12916 35 4YZ -0.10456 0.08324 -0.27970 0.53641 0.14460 36 4 H 1S 0.57430 -0.03730 -0.07343 0.10000 0.17356 37 2S -0.06849 0.02665 0.05410 -0.01881 -0.01403 38 3PX -0.32792 -0.28559 0.48874 0.03255 -0.10383 39 3PY -0.17739 -0.00734 -0.25586 0.52576 0.63580 40 3PZ -0.02771 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0.00113 13 4XY 0.00000 0.00000 0.00108 14 4XZ 0.00000 0.00000 0.00000 0.00103 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 16 2 H 1S -0.00066 0.00136 -0.00015 0.00370 -0.00001 17 2S -0.00128 0.00193 -0.00002 0.00039 0.00000 18 3PX -0.00005 0.00011 0.00002 0.00019 -0.00001 19 3PY -0.00003 0.00000 0.00012 0.00002 0.00006 20 3PZ 0.00000 0.00003 -0.00001 0.00000 0.00000 21 3 O 1S -0.00012 0.00000 0.00000 0.00000 0.00000 22 2S 0.00339 -0.00004 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00136 0.00000 0.00000 24 2PY 0.00719 -0.00016 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00153 26 3S 0.00408 -0.00002 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00212 0.00000 0.00000 28 3PY 0.00734 -0.00080 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00276 30 4XX -0.00006 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 0.00012 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 0.00022 36 4 H 1S 0.00003 0.00000 0.00021 0.00000 0.00005 37 2S -0.00057 -0.00003 0.00025 0.00001 0.00004 38 3PX 0.00001 0.00000 0.00000 0.00000 0.00001 39 3PY 0.00003 0.00000 0.00000 0.00000 0.00001 40 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21212 17 2S 0.06870 0.06439 18 3PX 0.00000 0.00000 0.00147 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 21 3 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 22 2S -0.00009 0.00064 0.00000 0.00000 0.00000 23 2PX -0.00023 -0.00091 0.00000 0.00001 0.00000 24 2PY -0.00028 -0.00259 -0.00001 0.00008 0.00000 25 2PZ -0.00012 -0.00082 0.00000 0.00001 0.00000 26 3S -0.00221 0.00284 -0.00006 -0.00005 -0.00006 27 3PX -0.00310 -0.00366 0.00000 0.00011 -0.00002 28 3PY -0.00322 -0.00658 -0.00020 0.00060 -0.00004 29 3PZ -0.00171 -0.00321 -0.00005 0.00009 -0.00004 30 4XX 0.00006 0.00039 0.00000 0.00000 0.00000 31 4YY 0.00003 -0.00057 0.00001 0.00003 0.00000 32 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 33 4XY 0.00021 0.00025 0.00000 0.00000 0.00001 34 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 35 4YZ 0.00005 0.00004 0.00001 0.00001 0.00000 36 4 H 1S 0.00001 0.00039 0.00000 0.00000 0.00000 37 2S 0.00039 0.00041 -0.00001 -0.00003 0.00000 38 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00003 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 2.07821 22 2S -0.04359 0.53703 23 2PX 0.00000 0.00000 0.70333 24 2PY 0.00000 0.00000 0.00000 0.44151 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.82969 26 3S -0.04024 0.44078 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.21676 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12501 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.28543 30 4XX -0.00036 -0.00446 0.00000 0.00000 0.00000 31 4YY -0.00056 0.00153 0.00000 0.00000 0.00000 32 4ZZ -0.00035 -0.00562 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 -0.00119 0.02145 0.06778 0.00187 0.02438 37 2S 0.00098 -0.01271 0.02022 0.00062 0.00802 38 3PX -0.00042 0.00539 0.00093 0.00047 0.00448 39 3PY 0.00000 0.00004 0.00041 0.00121 0.00012 40 3PZ -0.00015 0.00200 0.00423 0.00014 0.00010 26 27 28 29 30 26 3S 0.71306 27 3PX 0.00000 0.27239 28 3PY 0.00000 0.00000 0.14367 29 3PZ 0.00000 0.00000 0.00000 0.39527 30 4XX -0.01230 0.00000 0.00000 0.00000 0.00246 31 4YY -0.00326 0.00000 0.00000 0.00000 -0.00011 32 4ZZ -0.00903 0.00000 0.00000 0.00000 0.00006 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 -0.00385 0.07479 0.00061 0.02687 0.00674 37 2S -0.06281 0.03612 0.00036 0.01473 0.00428 38 3PX 0.00368 0.00000 0.00017 0.00218 0.00001 39 3PY -0.00014 0.00019 0.00152 0.00005 0.00002 40 3PZ 0.00130 0.00207 0.00006 0.00228 0.00034 31 32 33 34 35 31 4YY 0.00321 32 4ZZ -0.00016 0.00113 33 4XY 0.00000 0.00000 0.00108 34 4XZ 0.00000 0.00000 0.00000 0.00103 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 36 4 H 1S -0.00066 0.00136 -0.00015 0.00370 -0.00001 37 2S -0.00128 0.00193 -0.00002 0.00039 0.00000 38 3PX -0.00005 0.00011 0.00002 0.00019 -0.00001 39 3PY -0.00003 0.00000 0.00012 0.00002 0.00006 40 3PZ 0.00000 0.00003 -0.00001 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21212 37 2S 0.06870 0.06439 38 3PX 0.00000 0.00000 0.00147 39 3PY 0.00000 0.00000 0.00000 0.00030 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 Gross orbital populations: 1 1 1 O 1S 1.99288 2 2S 0.93582 3 2PX 1.00805 4 2PY 0.66263 5 2PZ 1.14424 6 3S 0.95003 7 3PX 0.57778 8 3PY 0.35309 9 3PZ 0.69340 10 4XX -0.00442 11 4YY 0.02102 12 4ZZ -0.01166 13 4XY 0.00510 14 4XZ 0.00535 15 4YZ 0.00563 16 2 H 1S 0.49431 17 2S 0.13042 18 3PX 0.01830 19 3PY 0.00472 20 3PZ 0.01331 21 3 O 1S 1.99288 22 2S 0.93582 23 2PX 1.00805 24 2PY 0.66263 25 2PZ 1.14424 26 3S 0.95003 27 3PX 0.57778 28 3PY 0.35309 29 3PZ 0.69340 30 4XX -0.00442 31 4YY 0.02102 32 4ZZ -0.01166 33 4XY 0.00510 34 4XZ 0.00535 35 4YZ 0.00563 36 4 H 1S 0.49431 37 2S 0.13042 38 3PX 0.01830 39 3PY 0.00472 40 3PZ 0.01331 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023049 0.267605 0.072699 -0.024423 2 H 0.267605 0.416774 -0.024423 0.001115 3 O 0.072699 -0.024423 8.023049 0.267605 4 H -0.024423 0.001115 0.267605 0.416774 Mulliken charges: 1 1 O -0.338930 2 H 0.338930 3 O -0.338930 4 H 0.338930 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 -0.244816 2 H 0.244816 3 O -0.244816 4 H 0.244816 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): = 65.8795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7613 Tot= 1.7613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1716 YY= -11.0286 ZZ= -11.5070 XY= 2.9813 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3975 YY= -0.4596 ZZ= -0.9379 XY= 2.9813 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0362 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3669 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7893 XYZ= -1.5320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4741 YYYY= -42.9737 ZZZZ= -9.5295 XXXY= 0.2438 XXXZ= 0.0000 YYYX= 0.8998 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8468 XXZZ= -2.9316 YYZZ= -9.3277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0612 N-N= 3.670556725145D+01 E-N=-4.316254660624D+02 KE= 1.503292343375D+02 Symmetry A KE= 7.697073211016D+01 Symmetry B KE= 7.335850222739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.202609 29.034410 2 O -19.202530 29.035831 3 O -1.110095 2.561919 4 O -0.893492 2.875927 5 O -0.521799 2.075747 6 O -0.487183 2.136227 7 O -0.411484 2.306179 8 O -0.317355 2.507111 9 O -0.269676 2.631266 10 V 0.024670 3.095648 11 V 0.071520 1.205446 12 V 0.118425 1.649689 13 V 0.744400 2.850092 14 V 0.757350 2.693031 15 V 0.812220 2.920665 16 V 0.837289 3.091301 17 V 0.900956 2.676840 18 V 0.949237 3.270403 19 V 0.975920 3.094365 20 V 1.016192 3.107124 21 V 1.183285 2.559809 22 V 1.310061 2.382212 23 V 1.412561 2.381100 24 V 1.442566 2.465909 25 V 1.573023 2.587493 26 V 1.626172 2.615017 27 V 1.959696 3.766904 28 V 2.051461 3.168348 29 V 2.199585 3.262766 30 V 2.346526 3.655335 31 V 2.362077 3.767525 32 V 2.613538 3.552969 33 V 2.654139 3.651733 34 V 2.698609 3.732900 35 V 2.874269 4.148206 36 V 2.924790 4.303821 37 V 3.339496 6.716861 38 V 3.432522 6.408633 39 V 3.542786 8.139975 40 V 3.771012 9.049326 Total kinetic energy from orbitals= 1.503292343375D+02 Exact polarizability: 9.566 2.337 13.963 0.000 0.000 6.373 Approx polarizability: 12.198 2.105 20.856 0.000 0.000 7.942 ******************************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: h2o2 optimization Storage needed: 5044 in NPA, 6551 in NBO ( 805306264 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.07013 2 O 1 S Val( 2S) 1.78880 -0.91337 3 O 1 S Ryd( 3S) 0.00276 1.42398 4 O 1 S Ryd( 4S) 0.00002 3.51902 5 O 1 px Val( 2p) 1.70940 -0.30817 6 O 1 px Ryd( 3p) 0.00135 0.96959 7 O 1 py Val( 2p) 1.07488 -0.26420 8 O 1 py Ryd( 3p) 0.00220 0.96874 9 O 1 pz Val( 2p) 1.89012 -0.31245 10 O 1 pz Ryd( 3p) 0.00114 0.92721 11 O 1 dxy Ryd( 3d) 0.00121 2.06727 12 O 1 dxz Ryd( 3d) 0.00145 2.29314 13 O 1 dyz Ryd( 3d) 0.00113 1.98373 14 O 1 dx2y2 Ryd( 3d) 0.00189 2.43509 15 O 1 dz2 Ryd( 3d) 0.00160 2.02328 16 H 2 S Val( 1S) 0.51710 0.12898 17 H 2 S Ryd( 2S) 0.00237 0.58925 18 H 2 px Ryd( 2p) 0.00118 2.80384 19 H 2 py Ryd( 2p) 0.00037 2.33298 20 H 2 pz Ryd( 2p) 0.00113 2.45726 21 O 3 S Cor( 1S) 1.99991 -19.07013 22 O 3 S Val( 2S) 1.78880 -0.91337 23 O 3 S Ryd( 3S) 0.00276 1.42398 24 O 3 S Ryd( 4S) 0.00002 3.51902 25 O 3 px Val( 2p) 1.70940 -0.30817 26 O 3 px Ryd( 3p) 0.00135 0.96959 27 O 3 py Val( 2p) 1.07488 -0.26420 28 O 3 py Ryd( 3p) 0.00220 0.96874 29 O 3 pz Val( 2p) 1.89012 -0.31245 30 O 3 pz Ryd( 3p) 0.00114 0.92721 31 O 3 dxy Ryd( 3d) 0.00121 2.06727 32 O 3 dxz Ryd( 3d) 0.00145 2.29314 33 O 3 dyz Ryd( 3d) 0.00113 1.98373 34 O 3 dx2y2 Ryd( 3d) 0.00189 2.43509 35 O 3 dz2 Ryd( 3d) 0.00160 2.02328 36 H 4 S Val( 1S) 0.51710 0.12898 37 H 4 S Ryd( 2S) 0.00237 0.58925 38 H 4 px Ryd( 2p) 0.00118 2.80384 39 H 4 py Ryd( 2p) 0.00037 2.33298 40 H 4 pz Ryd( 2p) 0.00113 2.45726 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.47787 1.99991 6.46319 0.01476 8.47787 H 2 0.47787 0.00000 0.51710 0.00504 0.52213 O 3 -0.47787 1.99991 6.46319 0.01476 8.47787 H 4 0.47787 0.00000 0.51710 0.00504 0.52213 ======================================================================= * Total * 0.00000 3.99982 13.96057 0.03960 18.00000 Natural Population -------------------------------------------------------- Core 3.99982 ( 99.9956% of 4) Valence 13.96057 ( 99.7184% of 14) Natural Minimal Basis 17.96040 ( 99.7800% of 18) Natural Rydberg Basis 0.03960 ( 0.2200% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 2 1S( 0.52) O 3 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 4 1S( 0.52) 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 17.97614 0.02386 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99982 ( 99.996% of 4) Valence Lewis 13.97632 ( 99.831% of 14) ================== ============================ Total Lewis 17.97614 ( 99.867% of 18) ----------------------------------------------------- Valence non-Lewis 0.01037 ( 0.058% of 18) Rydberg non-Lewis 0.01349 ( 0.075% of 18) ================== ============================ Total non-Lewis 0.02386 ( 0.133% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99656) BD ( 1) O 1 - H 2 ( 74.20%) 0.8614* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 0.7423 0.0095 0.1739 0.0235 -0.4460 -0.0064 -0.0025 -0.0268 0.0002 0.0164 -0.0053 ( 25.80%) 0.5079* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 -0.0367 -0.0064 0.0205 2. (1.99598) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 -0.0093 0.0172 0.9411 0.0355 0.0069 -0.0163 0.0129 0.0060 -0.0130 0.0330 0.0249 ( 50.00%) 0.7071* O 3 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 0.0093 -0.0172 -0.9411 -0.0355 0.0069 -0.0163 0.0129 -0.0060 0.0130 0.0330 0.0249 3. (1.99656) BD ( 1) O 3 - H 4 ( 74.20%) 0.8614* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 0.7423 0.0095 0.1739 0.0235 0.4460 0.0064 0.0025 -0.0268 0.0002 -0.0164 0.0053 ( 25.80%) 0.5079* H 4 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 -0.0367 -0.0064 -0.0205 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. (1.99879) LP ( 1) O 1 s( 60.56%)p 0.65( 39.41%)d 0.00( 0.03%) 0.0000 0.7780 0.0173 -0.0001 -0.5672 0.0115 0.2673 -0.0043 -0.0280 0.0017 0.0144 0.0035 -0.0035 -0.0080 0.0065 7. (1.99482) LP ( 2) O 1 s( 6.75%)p13.81( 93.17%)d 0.01( 0.08%) 0.0000 0.2597 0.0021 0.0004 0.3534 -0.0091 0.0883 -0.0046 0.8937 -0.0163 -0.0031 0.0122 -0.0126 0.0098 -0.0204 8. (1.99879) LP ( 1) O 3 s( 60.56%)p 0.65( 39.41%)d 0.00( 0.03%) 0.0000 0.7780 0.0173 -0.0001 0.5672 -0.0115 -0.2673 0.0043 -0.0280 0.0017 0.0144 -0.0035 0.0035 -0.0080 0.0065 9. (1.99482) LP ( 2) O 3 s( 6.75%)p13.81( 93.17%)d 0.01( 0.08%) 0.0000 0.2597 0.0021 0.0004 -0.3534 0.0091 -0.0883 0.0046 0.8937 -0.0163 -0.0031 -0.0122 0.0126 0.0098 -0.0204 10. (0.00152) RY*( 1) O 1 s( 20.02%)p 2.27( 45.48%)d 1.72( 34.50%) 0.0000 0.0021 0.4455 0.0414 0.0088 0.5738 -0.0151 0.2892 0.0068 0.2040 -0.5307 -0.0517 -0.0908 -0.2274 -0.0262 11. (0.00096) RY*( 2) O 1 s( 2.40%)p 9.19( 22.08%)d31.42( 75.51%) 0.0000 0.0058 0.1548 0.0064 0.0006 -0.0425 0.0040 -0.0866 -0.0024 -0.4599 -0.3177 0.1082 0.7956 0.0649 0.0725 12. (0.00015) RY*( 3) O 1 s( 10.17%)p 2.77( 28.11%)d 6.07( 61.73%) 0.0000 0.0020 0.3126 -0.0626 0.0149 0.4856 -0.0357 -0.0744 0.0088 0.1954 0.5787 0.0069 0.2501 0.4397 0.1629 13. (0.00001) RY*( 4) O 1 s( 0.09%)p99.99( 82.80%)d99.99( 17.11%) 14. (0.00000) RY*( 5) O 1 s( 65.82%)p 0.46( 30.00%)d 0.06( 4.17%) 15. (0.00000) RY*( 6) O 1 s( 1.30%)p54.76( 71.11%)d21.24( 27.59%) 16. (0.00000) RY*( 7) O 1 s( 0.01%)p 1.00( 0.80%)d99.99( 99.20%) 17. (0.00000) RY*( 8) O 1 s( 99.36%)p 0.00( 0.17%)d 0.00( 0.47%) 18. (0.00000) RY*( 9) O 1 s( 0.22%)p85.02( 18.48%)d99.99( 81.30%) 19. (0.00000) RY*(10) O 1 s( 0.48%)p 3.17( 1.52%)d99.99( 98.00%) 20. (0.00252) RY*( 1) H 2 s( 90.47%)p 0.11( 9.53%) 0.0025 0.9511 -0.1689 0.1276 -0.2248 21. (0.00107) RY*( 2) H 2 s( 7.60%)p12.16( 92.40%) 0.0022 0.2756 0.4883 0.0482 0.8266 22. (0.00047) RY*( 3) H 2 s( 1.67%)p58.97( 98.33%) 0.0199 0.1276 0.5039 -0.8020 -0.2936 23. (0.00003) RY*( 4) H 2 s( 0.45%)p99.99( 99.55%) 24. (0.00152) RY*( 1) O 3 s( 20.02%)p 2.27( 45.48%)d 1.72( 34.50%) 0.0000 0.0021 0.4455 0.0414 -0.0088 -0.5738 0.0151 -0.2892 0.0068 0.2040 -0.5307 0.0517 0.0908 -0.2274 -0.0262 25. (0.00096) RY*( 2) O 3 s( 2.40%)p 9.19( 22.08%)d31.42( 75.51%) 0.0000 0.0058 0.1548 0.0064 -0.0006 0.0425 -0.0040 0.0866 -0.0024 -0.4599 -0.3177 -0.1082 -0.7956 0.0649 0.0725 26. (0.00015) RY*( 3) O 3 s( 10.17%)p 2.77( 28.11%)d 6.07( 61.73%) 0.0000 0.0020 0.3126 -0.0626 -0.0149 -0.4856 0.0357 0.0744 0.0088 0.1954 0.5787 -0.0069 -0.2501 0.4397 0.1629 27. (0.00001) RY*( 4) O 3 s( 0.09%)p99.99( 82.80%)d99.99( 17.11%) 28. (0.00000) RY*( 5) O 3 s( 65.82%)p 0.46( 30.00%)d 0.06( 4.17%) 29. (0.00000) RY*( 6) O 3 s( 1.30%)p54.76( 71.11%)d21.24( 27.59%) 30. (0.00000) RY*( 7) O 3 s( 0.01%)p 1.00( 0.80%)d99.99( 99.20%) 31. (0.00000) RY*( 8) O 3 s( 99.36%)p 0.00( 0.17%)d 0.00( 0.47%) 32. (0.00000) RY*( 9) O 3 s( 0.22%)p85.02( 18.48%)d99.99( 81.30%) 33. (0.00000) RY*(10) O 3 s( 0.48%)p 3.17( 1.52%)d99.99( 98.00%) 34. (0.00252) RY*( 1) H 4 s( 90.47%)p 0.11( 9.53%) 0.0025 0.9511 0.1689 -0.1276 -0.2248 35. (0.00107) RY*( 2) H 4 s( 7.60%)p12.16( 92.40%) 0.0022 0.2756 -0.4883 -0.0482 0.8266 36. (0.00047) RY*( 3) H 4 s( 1.67%)p58.97( 98.33%) 0.0199 0.1276 -0.5039 0.8020 -0.2936 37. (0.00003) RY*( 4) H 4 s( 0.45%)p99.99( 99.55%) 38. (0.00399) BD*( 1) O 1 - H 2 ( 25.80%) 0.5079* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 -0.7423 -0.0095 -0.1739 -0.0235 0.4460 0.0064 0.0025 0.0268 -0.0002 -0.0164 0.0053 ( 74.20%) -0.8614* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 0.0367 0.0064 -0.0205 39. (0.00240) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 -0.0093 0.0172 0.9411 0.0355 0.0069 -0.0163 0.0129 0.0060 -0.0130 0.0330 0.0249 ( 50.00%) -0.7071* O 3 s( 11.02%)p 8.05( 88.77%)d 0.02( 0.21%) -0.0001 -0.3308 0.0279 -0.0036 0.0093 -0.0172 -0.9411 -0.0355 0.0069 -0.0163 0.0129 -0.0060 0.0130 0.0330 0.0249 40. (0.00399) BD*( 1) O 3 - H 4 ( 25.80%) 0.5079* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 -0.7423 -0.0095 -0.1739 -0.0235 -0.4460 -0.0064 -0.0025 0.0268 -0.0002 0.0164 -0.0053 ( 74.20%) -0.8614* H 4 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 0.0367 0.0064 0.0205 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 2 120.3 11.3 120.2 14.7 2.9 -- -- -- 3. BD ( 1) O 3 - H 4 120.3 191.3 120.2 194.7 2.9 -- -- -- 6. LP ( 1) O 1 -- -- 92.4 154.7 -- -- -- -- 7. LP ( 2) O 1 -- -- 22.0 13.7 -- -- -- -- 8. LP ( 1) O 3 -- -- 92.4 334.7 -- -- -- -- 9. LP ( 2) O 3 -- -- 22.0 193.7 -- -- -- -- 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 1.31 2.18 0.048 1. BD ( 1) O 1 - H 2 / 39. BD*( 1) O 1 - O 3 0.63 0.81 0.020 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 0.73 1.18 0.026 2. BD ( 1) O 1 - O 3 / 20. RY*( 1) H 2 0.76 1.46 0.030 2. BD ( 1) O 1 - O 3 / 34. RY*( 1) H 4 0.76 1.46 0.030 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.31 2.18 0.048 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 0.73 1.18 0.026 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 0.63 0.81 0.020 7. LP ( 2) O 1 / 20. RY*( 1) H 2 0.76 1.10 0.026 7. LP ( 2) O 1 / 21. RY*( 2) H 2 1.58 2.49 0.056 7. LP ( 2) O 1 / 25. RY*( 2) O 3 1.06 2.08 0.042 7. LP ( 2) O 1 / 40. BD*( 1) O 3 - H 4 1.02 0.81 0.026 9. LP ( 2) O 3 / 11. RY*( 2) O 1 1.06 2.08 0.042 9. LP ( 2) O 3 / 34. RY*( 1) H 4 0.76 1.10 0.026 9. LP ( 2) O 3 / 35. RY*( 2) H 4 1.58 2.49 0.056 9. LP ( 2) O 3 / 38. BD*( 1) O 1 - H 2 1.02 0.81 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99656 -0.73048 24(v),40(v),39(g) 2. BD ( 1) O 1 - O 3 1.99598 -0.71486 20(v),34(v) 3. BD ( 1) O 3 - H 4 1.99656 -0.73048 10(v),38(v),39(g) 4. CR ( 1) O 1 1.99991 -19.06997 5. CR ( 1) O 3 1.99991 -19.06997 6. LP ( 1) O 1 1.99879 -0.68454 7. LP ( 2) O 1 1.99482 -0.35701 21(v),25(v),40(v),20(v) 8. LP ( 1) O 3 1.99879 -0.68454 9. LP ( 2) O 3 1.99482 -0.35701 35(v),11(v),38(v),34(v) 10. RY*( 1) O 1 0.00152 1.45174 11. RY*( 2) O 1 0.00096 1.72603 12. RY*( 3) O 1 0.00015 1.70529 13. RY*( 4) O 1 0.00001 1.14975 14. RY*( 5) O 1 0.00000 1.37044 15. RY*( 6) O 1 0.00000 1.33316 16. RY*( 7) O 1 0.00000 2.29278 17. RY*( 8) O 1 0.00000 3.52714 18. RY*( 9) O 1 0.00000 2.01910 19. RY*( 10) O 1 0.00000 2.02544 20. RY*( 1) H 2 0.00252 0.74576 21. RY*( 2) H 2 0.00107 2.13741 22. RY*( 3) H 2 0.00047 2.43675 23. RY*( 4) H 2 0.00003 2.84499 24. RY*( 1) O 3 0.00152 1.45174 25. RY*( 2) O 3 0.00096 1.72603 26. RY*( 3) O 3 0.00015 1.70529 27. RY*( 4) O 3 0.00001 1.14975 28. RY*( 5) O 3 0.00000 1.37044 29. RY*( 6) O 3 0.00000 1.33316 30. RY*( 7) O 3 0.00000 2.29278 31. RY*( 8) O 3 0.00000 3.52714 32. RY*( 9) O 3 0.00000 2.01910 33. RY*( 10) O 3 0.00000 2.02544 34. RY*( 1) H 4 0.00252 0.74576 35. RY*( 2) H 4 0.00107 2.13741 36. RY*( 3) H 4 0.00047 2.43675 37. RY*( 4) H 4 0.00003 2.84499 38. BD*( 1) O 1 - H 2 0.00399 0.44963 39. BD*( 1) O 1 - O 3 0.00240 0.07815 40. BD*( 1) O 3 - H 4 0.00399 0.44963 ------------------------------- Total Lewis 17.97614 ( 99.8674%) Valence non-Lewis 0.01037 ( 0.0576%) Rydberg non-Lewis 0.01349 ( 0.0749%) ------------------------------- 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 --- -20.9862 -11.5542 -8.8583 -0.0024 -0.0017 -0.0016 Low frequencies --- 342.4515 955.3689 1311.3815 Diagonal vibrational polarizability: 0.0492854 1.7331198 45.4473007 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 A A B Frequencies -- 342.4515 955.3689 1311.3815 Red. masses -- 1.0826 14.4165 1.1002 Frc consts -- 0.0748 7.7527 1.1148 IR Inten -- 197.7844 1.5075 109.9085 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.01 0.04 0.00 0.67 0.01 0.01 -0.04 -0.03 2 1 -0.36 0.02 -0.61 0.01 -0.04 -0.23 -0.08 0.70 0.05 3 8 -0.03 0.01 0.04 0.00 -0.67 0.01 0.01 -0.04 0.03 4 1 0.36 -0.02 -0.61 -0.01 0.04 -0.23 -0.08 0.70 -0.05 4 5 6 A A B Frequencies -- 1447.3612 3761.6939 3762.7582 Red. masses -- 1.0893 1.0701 1.0675 Frc consts -- 1.3445 8.9214 8.9053 IR Inten -- 0.4022 5.8715 32.8784 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.00 0.00 -0.04 -0.01 0.02 0.04 0.01 -0.02 2 1 -0.02 0.70 0.07 0.60 0.11 -0.35 -0.60 -0.11 0.36 3 8 -0.05 0.00 0.00 0.04 0.01 0.02 0.04 0.01 0.02 4 1 0.02 -0.70 0.07 -0.60 -0.11 -0.35 -0.60 -0.11 -0.36 ------------------- - 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 -- 6.03278 68.33014 71.11624 X 0.08507 0.99638 0.00000 Y 0.99638 -0.08507 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.35719 1.26758 1.21792 Rotational constants (GHZ): 299.15559 26.41208 25.37734 Zero-point vibrational energy 69269.9 (Joules/Mol) 16.55589 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 492.71 1374.56 1886.78 2082.43 5412.23 (Kelvin) 5413.76 Zero-point correction= 0.026383 (Hartree/Particle) Thermal correction to Energy= 0.029646 Thermal correction to Enthalpy= 0.030590 Thermal correction to Gibbs Free Energy= 0.004695 Sum of electronic and zero-point Energies= -151.516808 Sum of electronic and thermal Energies= -151.513545 Sum of electronic and thermal Enthalpies= -151.512601 Sum of electronic and thermal Free Energies= -151.538496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.603 8.213 54.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.646 Vibrational 16.826 2.252 1.353 Vibration 1 0.722 1.591 1.201 Q Log10(Q) Ln(Q) Total Bot 0.692593D-02 -2.159522 -4.972484 Total V=0 0.946274D+10 9.976017 22.970627 Vib (Bot) 0.916924D-12 -12.037667 -27.717752 Vib (Bot) 1 0.541381D+00 -0.266497 -0.613632 Vib (V=0) 0.125277D+01 0.097872 0.225359 Vib (V=0) 1 0.123695D+01 0.092352 0.212647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779433D+07 6.891779 15.868907 Rotational 0.969094D+03 2.986366 6.876362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000054479 -0.000005876 0.000003510 2 1 -0.000023218 0.000008426 -0.000003510 3 8 0.000054479 0.000005876 0.000003510 4 1 0.000023218 -0.000008426 -0.000003510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054479 RMS 0.000024621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075043 RMS 0.000037509 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 0.50718 R2 -0.00357 0.31686 R3 -0.00057 -0.00357 0.50718 A1 -0.00617 0.07099 0.00068 0.22292 A2 0.00068 0.07099 -0.00617 0.02197 0.22292 D1 -0.00218 0.00252 -0.00218 -0.00862 -0.00862 D1 D1 0.00770 ITU= 0 Eigenvalues --- 0.00684 0.17500 0.20080 0.38715 0.50708 Eigenvalues --- 0.50790 Angle between quadratic step and forces= 71.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038094 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83425 0.00002 0.00000 0.00003 0.00003 1.83428 R2 2.75088 0.00008 0.00000 0.00023 0.00023 2.75110 R3 1.83425 0.00002 0.00000 0.00003 0.00003 1.83428 A1 1.74150 0.00003 0.00000 0.00004 0.00004 1.74154 A2 1.74150 0.00003 0.00000 0.00004 0.00004 1.74154 D1 -2.06685 -0.00001 0.00000 -0.00089 -0.00089 -2.06774 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.346954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9706 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4557 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.7806 -DE/DX = 0.0 ! ! A2 A(1,3,4) 99.7806 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -118.422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|H2O2|THL3318 |21-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||h2o2 optimization||0,1|O,-0.7086259811,-0.1661780237 ,0.2452054475|H,-1.0567699069,0.5961914618,-0.2444235421|O,0.708625981 1,0.1661780237,0.2452054475|H,1.0567699069,-0.5961914618,-0.2444235421 ||Version=EM64W-G09RevD.01|State=1-A|HF=-151.5431914|RMSD=6.740e-010|R MSF=2.462e-005|ZeroPoint=0.0263835|Thermal=0.0296463|Dipole=0.,0.,-0.6 929576|DipoleDeriv=-0.2464144,-0.0101365,0.040258,0.0057991,-0.1924586 ,-0.1339569,-0.067515,-0.1525088,-0.2955748,0.2464144,0.0101365,-0.021 2914,-0.0057991,0.1924586,0.1081705,-0.0140556,0.1069626,0.2955748,-0. 2464144,-0.0101365,-0.040258,0.0057991,-0.1924585,0.1339569,0.067515,0 .1525088,-0.2955748,0.2464144,0.0101365,0.0212914,-0.0057991,0.1924586 ,-0.1081705,0.0140556,-0.1069626,0.2955748|Polar=14.77254,-1.1158394,8 .7560044,0.,0.,6.3727996|PG=C02 [X(H2O2)]|NImag=0||0.35878789,-0.09141 166,0.38737781,0.06933962,-0.21735024,0.14965866,-0.07836693,0.0907848 9,-0.06390970,0.12053032,0.14064732,-0.33516538,0.21158179,-0.11991815 ,0.32431284,-0.08776900,0.20887065,-0.13334524,0.08233908,-0.20310221, 0.13092619,-0.24472497,-0.02910948,-0.02075630,-0.03569599,-0.02012618 ,0.00232693,0.35878789,-0.02910948,-0.06395991,-0.00363590,0.02973626, 0.01174748,-0.00484368,-0.09141166,0.38737781,0.02075630,0.00363590,-0 .01777449,-0.01532639,-0.00940435,0.00146107,-0.06933962,0.21735024,0. 14965866,-0.03569599,0.02973626,0.01532639,-0.00646740,-0.00060300,0.0 0310299,-0.07836693,0.09078489,0.06390970,0.12053032,-0.02012618,0.011 74748,0.00940435,-0.00060300,-0.00089494,-0.00092476,0.14064732,-0.335 16538,-0.21158179,-0.11991815,0.32431284,-0.00232693,0.00484368,0.0014 6107,-0.00310299,0.00092476,0.00095797,0.08776900,-0.20887065,-0.13334 524,-0.08233908,0.20310221,0.13092619||0.00005448,0.00000588,-0.000003 51,0.00002322,-0.00000843,0.00000351,-0.00005448,-0.00000588,-0.000003 51,-0.00002322,0.00000843,0.00000351|||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 14:50:46 2019.